ZINC00026851 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.2156 4.6839 -0.0746 C 0 0 0 0 0 0 3.1624 3.7371 -0.0479 O 0 0 0 0 0 0 3.4579 2.4243 -0.0761 C 0 0 0 0 0 0 4.6104 1.9905 -0.1257 O 0 0 0 0 0 0 2.2484 1.5514 -0.0419 C 0 0 0 0 0 0 0.9387 2.0873 0.0117 C 0 0 0 0 0 0 -0.1827 1.2351 0.0427 C 0 0 0 0 0 0 -0.0111 -0.1635 0.0217 C 0 0 0 0 0 0 1.2884 -0.7052 -0.0328 C 0 0 0 0 0 0 2.4093 0.1471 -0.0639 C 0 0 0 0 0 0 -1.2169 -1.0819 0.0455 C 0 0 0 0 0 0 -1.6917 -1.4297 -1.3759 C 0 0 0 0 0 0 -2.9953 -2.2596 -1.4261 C 0 0 1 0 0 0 -3.7192 -1.8341 -0.7303 H 0 0 0 0 0 0 -3.6329 -2.3482 -2.8260 C 0 0 1 0 0 0 -2.8336 -2.4416 -3.5645 H 0 0 0 0 0 0 -4.4503 -3.6547 -2.8156 C 0 0 2 0 0 0 -5.4219 -3.4919 -2.3432 H 0 0 0 0 0 0 -3.6349 -4.6365 -1.9666 C 0 0 0 0 0 0 -2.8343 -3.7302 -1.0465 C 0 0 0 0 0 0 -2.1606 -4.1404 -0.1048 O 0 0 0 0 0 0 -4.6440 -4.1484 -4.1275 O 0 0 0 0 0 0 -4.4023 -1.1482 -3.2065 C 0 0 0 0 0 0 -5.0273 -0.1454 -3.5142 C 0 0 0 0 0 0 -5.7737 1.0365 -3.8487 C 0 0 0 0 0 0 -7.1820 1.2899 -3.3692 C 0 0 0 0 0 0 -6.9136 1.0401 -4.8375 C 0 0 0 0 0 0 -5.0056 2.2163 -3.9115 O 0 0 0 0 0 0 4.8740 4.5568 0.7858 H 0 0 0 0 0 0 4.8081 4.5802 -0.9846 H 0 0 0 0 0 0 3.8082 5.6943 -0.0461 H 0 0 0 0 0 0 0.7788 3.1557 0.0295 H 0 0 0 0 0 0 -1.1749 1.6611 0.0817 H 0 0 0 0 0 0 1.4305 -1.7765 -0.0520 H 0 0 0 0 0 0 3.3999 -0.2843 -0.1050 H 0 0 0 0 0 0 -0.9581 -1.9824 0.6034 H 0 0 0 0 0 0 -2.0198 -0.5990 0.6037 H 0 0 0 0 0 0 -1.8461 -0.4980 -1.9208 H 0 0 0 0 0 0 -0.8954 -1.9555 -1.9053 H 0 0 0 0 0 0 -2.9336 -5.2085 -2.5744 H 0 0 0 0 0 0 -4.2607 -5.3279 -1.4028 H 0 0 0 0 0 0 -5.2068 -4.9092 -4.1007 H 0 0 0 0 0 0 -7.6830 0.4999 -2.8129 H 0 0 0 0 0 0 -7.4447 2.3037 -3.0721 H 0 0 0 0 0 0 -6.9986 1.8879 -5.5152 H 0 0 0 0 0 0 -7.2358 0.0850 -5.2485 H 0 0 0 0 0 0 -4.0927 1.9874 -3.8194 H 0 0 0 0 0 0 1 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 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 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 20 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 23 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 42 1 0 0 0 23 24 3 0 0 0 24 25 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 28 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 28 47 1 0 0 0 M END > ZINC00026851 > 13_S_20_15_12_14 > 15_R_17_23_13_16 > 17_S_22_15_19_18 > 17.214 > 7.36809e-05 > 1 > 13_S_20_15_12_14 > 15_R_17_23_13_16 > 17_S_22_15_19_18 > 13_S_20_15_12_14 > 15_R_17_23_13_16 > 17_S_22_15_19_18 > ZINC00026851-0 $$$$ ZINC00097600 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -6.2447 8.4915 1.6424 C 0 0 0 0 0 0 -5.3190 7.6556 0.7823 C 0 0 0 0 0 0 -5.1915 7.9285 -0.5917 C 0 0 0 0 0 0 -4.3327 7.1477 -1.3848 C 0 0 0 0 0 0 -3.5923 6.0859 -0.8197 C 0 0 0 0 0 0 -3.7176 5.8025 0.5646 C 0 0 0 0 0 0 -4.5867 6.5970 1.3552 C 0 0 0 0 0 0 -2.9796 4.7573 1.0766 O 0 0 0 0 0 0 -3.0974 4.4367 2.4620 C 0 0 0 0 0 0 -2.1962 3.2398 2.7764 C 0 0 0 0 0 0 -2.1358 2.7722 3.9136 O 0 0 0 0 0 0 -1.4870 2.7354 1.7613 N 0 0 0 0 0 0 -0.6418 1.6442 1.9333 N 0 0 0 0 0 0 0.0886 1.0824 0.8958 C 0 0 0 0 0 0 0.0661 1.5427 -0.3757 C 0 0 0 0 0 0 0.8595 0.9055 -1.4375 C 0 0 0 0 0 0 0.8100 1.2751 -2.6086 O 0 0 0 0 0 0 1.7970 -0.2411 -1.0480 C 0 0 0 0 0 0 1.2786 -1.0718 0.1516 C 0 0 0 0 0 0 0.9201 -0.1230 1.3227 C 0 0 0 0 0 0 0.0423 -1.9091 -0.2483 C 0 0 0 0 0 0 2.3873 -2.0406 0.6040 C 0 0 0 0 0 0 -2.6695 5.2611 -1.7185 C 0 0 0 0 0 0 -3.4584 4.5186 -2.8080 C 0 0 0 0 0 0 -1.5482 6.1225 -2.3199 C 0 0 0 0 0 0 -7.2054 7.9895 1.7587 H 0 0 0 0 0 0 -5.8161 8.6491 2.6326 H 0 0 0 0 0 0 -6.4211 9.4698 1.1942 H 0 0 0 0 0 0 -5.7499 8.7353 -1.0447 H 0 0 0 0 0 0 -4.2445 7.3689 -2.4380 H 0 0 0 0 0 0 -4.7102 6.4130 2.4111 H 0 0 0 0 0 0 -4.1260 4.1740 2.7133 H 0 0 0 0 0 0 -2.7882 5.2789 3.0825 H 0 0 0 0 0 0 -1.5551 3.1346 0.8360 H 0 0 0 0 0 0 -0.6115 1.2711 2.8779 H 0 0 0 0 0 0 -0.5316 2.3911 -0.6683 H 0 0 0 0 0 0 1.9520 -0.8801 -1.9176 H 0 0 0 0 0 0 2.7645 0.1998 -0.8081 H 0 0 0 0 0 0 1.8380 0.2711 1.7626 H 0 0 0 0 0 0 0.4144 -0.6728 2.1187 H 0 0 0 0 0 0 0.2667 -2.5740 -1.0834 H 0 0 0 0 0 0 -0.2998 -2.5318 0.5792 H 0 0 0 0 0 0 -0.8016 -1.2871 -0.5481 H 0 0 0 0 0 0 3.2922 -1.5067 0.8969 H 0 0 0 0 0 0 2.0706 -2.6385 1.4596 H 0 0 0 0 0 0 2.6621 -2.7316 -0.1941 H 0 0 0 0 0 0 -2.1786 4.4949 -1.1206 H 0 0 0 0 0 0 -2.8013 3.8879 -3.4076 H 0 0 0 0 0 0 -4.2184 3.8737 -2.3657 H 0 0 0 0 0 0 -3.9622 5.2077 -3.4859 H 0 0 0 0 0 0 -0.9661 6.6057 -1.5345 H 0 0 0 0 0 0 -0.8616 5.5158 -2.9112 H 0 0 0 0 0 0 -1.9404 6.9042 -2.9704 H 0 0 0 0 0 0 1 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 23 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 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 14 1 0 0 0 13 35 1 0 0 0 14 20 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 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 20 39 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 44 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 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 M END > ZINC00097600 > 13.5956 > 9.37382e-05 > 1 > ZINC00097600-1 $$$$ ZINC00357560 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 4.0264 -6.5754 -12.8423 C 0 0 0 0 0 0 3.2135 -6.5591 -11.5408 C 0 0 0 0 0 0 3.4906 -5.3112 -10.6808 C 0 0 0 0 0 0 2.6452 -5.2536 -9.4036 C 0 0 0 0 0 0 2.1833 -6.2873 -8.9254 O 0 0 0 0 0 0 2.4861 -4.0316 -8.8667 N 0 0 0 0 0 0 1.7527 -3.6548 -7.7091 C 0 0 0 0 0 0 0.6633 -4.4008 -7.2002 C 0 0 0 0 0 0 -0.0366 -3.9522 -6.0632 C 0 0 0 0 0 0 0.3408 -2.7594 -5.4111 C 0 0 0 0 0 0 1.4115 -1.9996 -5.9364 C 0 0 0 0 0 0 2.1088 -2.4448 -7.0767 C 0 0 0 0 0 0 -0.4230 -2.2948 -4.2044 C 0 0 0 0 0 0 -1.6328 -2.4920 -4.1033 O 0 0 0 0 0 0 0.3276 -1.7279 -3.2488 N 0 0 0 0 0 0 -0.1628 -1.2107 -2.0947 N 0 0 0 0 0 0 0.6411 -0.7193 -1.2157 C 0 0 0 0 0 0 2.1510 -0.6963 -1.3529 C 0 0 0 0 0 0 2.6424 0.7201 -1.0551 C 0 0 0 0 0 0 3.4764 1.2680 -1.7721 O 0 0 0 0 0 0 2.0880 1.4030 0.2000 C 0 0 0 0 0 0 0.5393 1.3275 0.2886 C 0 0 0 0 0 0 0.0509 -0.1289 0.0446 C 0 0 0 0 0 0 -0.1106 2.2938 -0.7304 C 0 0 0 0 0 0 0.1064 1.7688 1.7001 C 0 0 0 0 0 0 3.7930 -5.7128 -13.4670 H 0 0 0 0 0 0 5.0978 -6.5652 -12.6397 H 0 0 0 0 0 0 3.8089 -7.4724 -13.4231 H 0 0 0 0 0 0 3.4403 -7.4588 -10.9659 H 0 0 0 0 0 0 2.1496 -6.6126 -11.7778 H 0 0 0 0 0 0 3.3002 -4.4157 -11.2733 H 0 0 0 0 0 0 4.5422 -5.2867 -10.3938 H 0 0 0 0 0 0 2.9938 -3.2914 -9.3221 H 0 0 0 0 0 0 0.3390 -5.3159 -7.6741 H 0 0 0 0 0 0 -0.8708 -4.5291 -5.6880 H 0 0 0 0 0 0 1.6962 -1.0618 -5.4817 H 0 0 0 0 0 0 2.9224 -1.8461 -7.4598 H 0 0 0 0 0 0 1.3225 -1.6680 -3.3876 H 0 0 0 0 0 0 2.6018 -1.3790 -0.6333 H 0 0 0 0 0 0 2.4974 -0.9893 -2.3419 H 0 0 0 0 0 0 2.4244 2.4401 0.2195 H 0 0 0 0 0 0 2.5387 0.9130 1.0631 H 0 0 0 0 0 0 0.3388 -0.7608 0.8860 H 0 0 0 0 0 0 -1.0402 -0.1622 0.0104 H 0 0 0 0 0 0 -1.1992 2.2678 -0.6634 H 0 0 0 0 0 0 0.1996 3.3247 -0.5543 H 0 0 0 0 0 0 0.1503 2.0536 -1.7618 H 0 0 0 0 0 0 0.5339 1.1275 2.4720 H 0 0 0 0 0 0 0.4240 2.7903 1.9141 H 0 0 0 0 0 0 -0.9782 1.7347 1.8136 H 0 0 0 0 0 0 1 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 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 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 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 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 21 42 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC00357560 > 22.4518 > 7.98598e-05 > 1 > ZINC00357560-2 $$$$ ZINC00582009 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -8.7408 3.4271 2.5683 C 0 0 0 0 0 0 -7.4065 2.9664 1.9796 C 0 0 0 0 0 0 -7.5924 1.6793 1.4113 O 0 0 0 0 0 0 -6.5137 1.0510 0.8238 C 0 0 0 0 0 0 -5.2218 1.6251 0.7400 C 0 0 0 0 0 0 -4.1685 0.9200 0.1268 C 0 0 0 0 0 0 -4.3749 -0.3726 -0.4014 C 0 0 0 0 0 0 -5.6699 -0.9317 -0.3362 C 0 0 0 0 0 0 -6.7398 -0.2332 0.2770 C 0 0 0 0 0 0 -8.0202 -0.7382 0.3782 O 0 0 0 0 0 0 -8.2889 -2.0262 -0.1547 C 0 0 0 0 0 0 -3.2203 -1.0952 -1.0243 C 0 0 0 0 0 0 -2.1760 -0.4606 -1.4036 N 0 0 0 0 0 0 -2.1280 0.9975 -1.3061 C 0 0 1 0 0 0 -2.6805 1.4045 -2.1559 H 0 0 0 0 0 0 -2.7857 1.5306 -0.0026 C 0 0 2 0 0 0 -2.8966 2.6118 -0.0990 H 0 0 0 0 0 0 -1.9246 1.2405 1.2450 C 0 0 0 0 0 0 -0.4870 1.7561 1.0778 C 0 0 0 0 0 0 0.1631 1.1639 -0.1819 C 0 0 0 0 0 0 -0.6698 1.4780 -1.4362 C 0 0 0 0 0 0 -3.2305 -2.5705 -1.1917 C 0 0 0 0 0 0 -3.6154 -3.4092 -0.1198 C 0 0 0 0 0 0 -3.6138 -4.8097 -0.2821 C 0 0 0 0 0 0 -3.2218 -5.3689 -1.5132 C 0 0 0 0 0 0 -2.8194 -4.5441 -2.5815 C 0 0 0 0 0 0 -2.8214 -3.1435 -2.4181 C 0 0 0 0 0 0 -3.2108 -7.1498 -1.6961 S 0 0 0 0 0 0 -4.5440 -7.6792 -1.3836 O 0 0 0 0 0 0 -2.5235 -7.4937 -2.9473 O 0 0 0 0 0 0 -2.1810 -7.6491 -0.4405 N 0 0 0 0 0 0 -9.5094 3.4775 1.7967 H 0 0 0 0 0 0 -9.0854 2.7361 3.3379 H 0 0 0 0 0 0 -8.6504 4.4153 3.0188 H 0 0 0 0 0 0 -6.6515 2.9307 2.7665 H 0 0 0 0 0 0 -7.0778 3.6753 1.2182 H 0 0 0 0 0 0 -5.0164 2.6070 1.1362 H 0 0 0 0 0 0 -5.8295 -1.9068 -0.7675 H 0 0 0 0 0 0 -8.1117 -2.0578 -1.2306 H 0 0 0 0 0 0 -7.6891 -2.7945 0.3352 H 0 0 0 0 0 0 -9.3375 -2.2716 0.0127 H 0 0 0 0 0 0 -2.3814 1.6896 2.1273 H 0 0 0 0 0 0 -1.8950 0.1657 1.4290 H 0 0 0 0 0 0 0.1044 1.4970 1.9568 H 0 0 0 0 0 0 -0.4888 2.8452 1.0163 H 0 0 0 0 0 0 0.2620 0.0828 -0.0720 H 0 0 0 0 0 0 1.1742 1.5546 -0.3000 H 0 0 0 0 0 0 -0.6630 2.5552 -1.6066 H 0 0 0 0 0 0 -0.2046 1.0309 -2.3157 H 0 0 0 0 0 0 -3.9078 -2.9817 0.8291 H 0 0 0 0 0 0 -3.9077 -5.4634 0.5267 H 0 0 0 0 0 0 -2.5104 -4.9872 -3.5173 H 0 0 0 0 0 0 -2.5066 -2.5053 -3.2323 H 0 0 0 0 0 0 -1.2221 -7.4340 -0.7042 H 0 0 0 0 0 0 -2.3000 -8.6520 -0.3167 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 16 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 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 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 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 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 2 0 0 0 28 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00582009 > 14_R_13_16_21_15 > 16_R_14_6_18_17 > 19.5854 > 3.6287e-05 > 1 > 14_R_13_16_21_15 > 16_R_14_6_18_17 > 14_R_13_16_21_15 > 16_R_14_6_18_17 > ZINC00582009-3 $$$$ ZINC00588053 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -10.2995 8.5686 -1.8996 C 0 0 0 0 0 0 -9.5317 8.4126 -0.7164 O 0 0 0 0 0 0 -8.2542 7.9021 -0.8215 C 0 0 0 0 0 0 -7.6632 7.5165 -2.0499 C 0 0 0 0 0 0 -6.3551 7.0017 -2.0856 C 0 0 0 0 0 0 -5.6120 6.8670 -0.8955 C 0 0 0 0 0 0 -6.1979 7.2491 0.3291 C 0 0 0 0 0 0 -7.5183 7.7625 0.3775 C 0 0 0 0 0 0 -8.1483 8.1569 1.5411 O 0 0 0 0 0 0 -7.5678 7.8473 2.8013 C 0 0 0 0 0 0 -7.6697 6.3604 3.1588 C 0 0 0 0 0 0 -7.6283 6.3137 4.6913 C 0 0 0 0 0 0 -8.0501 7.7105 5.1750 C 0 0 0 0 0 0 -8.3725 8.5175 3.9126 C 0 0 0 0 0 0 -4.1945 6.3111 -0.9193 C 0 0 1 0 0 0 -3.8105 6.3298 0.1018 H 0 0 0 0 0 0 -4.1470 4.8709 -1.4362 C 0 0 0 0 0 0 -2.7097 4.3197 -1.3876 C 0 0 1 0 0 0 -2.6918 3.4350 -2.0256 H 0 0 0 0 0 0 -1.6677 5.2970 -1.9740 C 0 0 0 0 0 0 -0.6037 4.8702 -2.4133 O 0 0 0 0 0 0 -1.9281 6.6234 -1.8449 O 0 0 0 0 0 0 -3.2511 7.1493 -1.7906 C 0 0 0 0 0 0 -2.2988 3.8799 0.0404 C 0 0 0 0 0 0 -1.8492 2.4310 0.0862 C 0 0 0 0 0 0 -2.7064 1.4351 0.6052 C 0 0 0 0 0 0 -2.2890 0.0896 0.6399 C 0 0 0 0 0 0 -1.0164 -0.2541 0.1512 C 0 0 0 0 0 0 -0.1605 0.7288 -0.3696 C 0 0 0 0 0 0 -0.5728 2.0748 -0.4017 C 0 0 0 0 0 0 1.0632 0.3438 -0.8398 O 0 0 0 0 0 0 -0.5669 -1.5353 0.1586 O 0 0 0 0 0 0 -11.2741 8.9830 -1.6421 H 0 0 0 0 0 0 -9.8223 9.2586 -2.5968 H 0 0 0 0 0 0 -10.4692 7.6113 -2.3940 H 0 0 0 0 0 0 -8.1963 7.6049 -2.9835 H 0 0 0 0 0 0 -5.9312 6.7122 -3.0362 H 0 0 0 0 0 0 -5.6156 7.1425 1.2298 H 0 0 0 0 0 0 -6.5386 8.2020 2.8721 H 0 0 0 0 0 0 -8.6286 5.9730 2.8109 H 0 0 0 0 0 0 -6.8890 5.7534 2.7012 H 0 0 0 0 0 0 -6.6181 6.0910 5.0374 H 0 0 0 0 0 0 -8.2841 5.5333 5.0795 H 0 0 0 0 0 0 -7.2267 8.1776 5.7172 H 0 0 0 0 0 0 -8.9042 7.6706 5.8523 H 0 0 0 0 0 0 -8.1411 9.5780 4.0156 H 0 0 0 0 0 0 -9.4377 8.4349 3.6903 H 0 0 0 0 0 0 -4.5080 4.8291 -2.4645 H 0 0 0 0 0 0 -4.8174 4.2346 -0.8571 H 0 0 0 0 0 0 -3.2037 8.1713 -1.4137 H 0 0 0 0 0 0 -3.6310 7.2098 -2.8109 H 0 0 0 0 0 0 -3.1213 4.0134 0.7438 H 0 0 0 0 0 0 -1.4893 4.4986 0.4337 H 0 0 0 0 0 0 -3.6869 1.6938 0.9780 H 0 0 0 0 0 0 -2.9394 -0.6762 1.0362 H 0 0 0 0 0 0 0.0796 2.8365 -0.8039 H 0 0 0 0 0 0 1.5504 1.0649 -1.2098 H 0 0 0 0 0 0 0.3040 -1.4914 -0.2201 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 15 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 10 14 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 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 44 1 0 0 0 13 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 23 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 24 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC00588053 > 15_R_23_6_17_16 > 18_R_20_24_17_19 > 24.1776 > 5.59185e-05 > 1 > 15_R_23_6_17_16 > 18_R_20_24_17_19 > 15_R_23_6_17_16 > 18_R_20_24_17_19 > ZINC00588053-4 $$$$ ZINC00588719 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.7809 1.5825 0.2425 C 0 0 0 0 0 0 -1.3913 2.2060 0.1745 C 0 0 0 0 0 0 -1.2333 3.6123 0.2212 C 0 0 0 0 0 0 0.0577 4.1827 0.1420 C 0 0 0 0 0 0 1.1996 3.3465 0.0464 C 0 0 0 0 0 0 1.0449 1.9384 -0.0028 C 0 0 0 0 0 0 -0.2507 1.3781 0.0760 C 0 0 0 0 0 0 -0.4010 0.0211 0.0729 O 0 0 0 0 0 0 2.2581 1.0219 -0.1279 C 0 0 0 0 0 0 2.5846 3.9759 0.0032 C 0 0 0 0 0 0 2.5641 5.4652 0.3513 C 0 0 0 0 0 0 1.3522 6.1858 -0.2759 C 0 0 2 0 0 0 0.1564 5.5580 0.1879 O 0 0 0 0 0 0 1.3732 6.1528 -1.8218 C 0 0 0 0 0 0 1.2931 7.6559 0.1906 C 0 0 0 0 0 0 2.2261 8.1989 0.7854 O 0 0 0 0 0 0 0.1433 8.2647 -0.1438 O 0 0 0 0 0 0 -0.0570 9.6145 0.2305 C 0 0 0 0 0 0 -1.4836 10.0275 -0.1499 C 0 0 0 0 0 0 -1.7609 11.4186 0.2044 N 0 0 0 0 0 0 -2.3258 11.6789 1.4561 C 0 0 0 0 0 0 -2.7714 12.8837 1.8626 C 0 0 0 0 0 0 -2.6692 14.0254 0.9444 C 0 0 0 0 0 0 -3.0681 15.1528 1.2375 O 0 0 0 0 0 0 -2.0497 13.7487 -0.3656 C 0 0 0 0 0 0 -1.6230 12.5022 -0.6857 C 0 0 0 0 0 0 -0.9592 12.2288 -2.0323 C 0 0 0 0 0 0 -1.9448 14.8037 -1.1834 O 0 0 0 0 0 0 -2.4505 4.5196 0.3521 C 0 0 0 0 0 0 -3.1308 1.5642 1.2742 H 0 0 0 0 0 0 -3.4949 2.1439 -0.3588 H 0 0 0 0 0 0 -2.7953 0.5603 -0.1345 H 0 0 0 0 0 0 0.4249 -0.4326 0.0969 H 0 0 0 0 0 0 3.0742 1.4929 -0.6737 H 0 0 0 0 0 0 2.6215 0.7462 0.8623 H 0 0 0 0 0 0 2.0215 0.1107 -0.6763 H 0 0 0 0 0 0 3.2549 3.4576 0.6893 H 0 0 0 0 0 0 2.9871 3.8424 -1.0011 H 0 0 0 0 0 0 3.5045 5.9334 0.0578 H 0 0 0 0 0 0 2.4996 5.5632 1.4365 H 0 0 0 0 0 0 0.5158 6.6793 -2.2423 H 0 0 0 0 0 0 2.2754 6.6235 -2.2132 H 0 0 0 0 0 0 1.3360 5.1362 -2.2111 H 0 0 0 0 0 0 0.0906 9.7288 1.3055 H 0 0 0 0 0 0 0.6767 10.2483 -0.2689 H 0 0 0 0 0 0 -1.6591 9.8607 -1.2125 H 0 0 0 0 0 0 -2.1939 9.3756 0.3602 H 0 0 0 0 0 0 -2.3810 10.8212 2.1120 H 0 0 0 0 0 0 -3.1992 13.0395 2.8414 H 0 0 0 0 0 0 -1.7192 12.0450 -2.7918 H 0 0 0 0 0 0 -0.3771 13.0942 -2.3511 H 0 0 0 0 0 0 -0.2669 11.3897 -2.0198 H 0 0 0 0 0 0 -2.3215 15.5272 -0.6963 H 0 0 0 0 0 0 -2.9690 4.5884 -0.6039 H 0 0 0 0 0 0 -3.1448 4.1338 1.0980 H 0 0 0 0 0 0 -2.1868 5.5297 0.6634 H 0 0 0 0 0 0 1 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 29 1 0 0 0 4 13 1 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 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 9 34 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 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 14 41 1 0 0 0 14 42 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 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC00588719 > 12_R_13_15_11_14 > -16.5961 > 0.000106624 > 1 > 12_R_13_15_11_14 > 12_R_13_15_11_14 > ZINC00588719-5 $$$$ ZINC00588723 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.0210 4.6438 1.6579 C 0 0 0 0 0 0 2.6262 3.6266 0.6985 C 0 0 0 0 0 0 4.0350 3.5355 0.5239 C 0 0 0 0 0 0 4.5368 2.5695 -0.3684 C 0 0 0 0 0 0 3.6901 1.7293 -1.0670 C 0 0 0 0 0 0 2.2919 1.7990 -0.9274 C 0 0 0 0 0 0 1.7669 2.7647 -0.0371 C 0 0 0 0 0 0 0.4133 2.8662 0.1029 O 0 0 0 0 0 0 1.3653 0.8798 -1.7036 C 0 0 0 0 0 0 4.5012 0.8224 -1.9291 C 0 0 0 0 0 0 5.9422 1.3327 -1.6731 C 0 0 2 0 0 0 6.5563 0.5109 -1.3012 H 0 0 0 0 0 0 5.8541 2.3402 -0.6485 O 0 0 0 0 0 0 6.5803 1.9329 -2.9386 C 0 0 0 0 0 0 8.0621 2.2429 -2.7558 C 0 0 0 0 0 0 8.9334 1.5131 -3.2265 O 0 0 0 0 0 0 8.2784 3.3589 -2.0504 O 0 0 0 0 0 0 9.6071 3.7508 -1.7606 C 0 0 0 0 0 0 9.5666 4.8951 -0.7409 C 0 0 0 0 0 0 10.9075 5.3504 -0.3772 N 0 0 0 0 0 0 11.5231 4.7634 0.7317 C 0 0 0 0 0 0 12.6833 5.1792 1.2764 C 0 0 0 0 0 0 13.3736 6.3315 0.6826 C 0 0 0 0 0 0 14.4280 6.7801 1.1333 O 0 0 0 0 0 0 12.7312 6.9302 -0.5028 C 0 0 0 0 0 0 11.5637 6.4386 -0.9860 C 0 0 0 0 0 0 10.9183 7.0453 -2.2285 C 0 0 0 0 0 0 13.3835 7.9659 -1.0457 O 0 0 0 0 0 0 5.0037 4.4452 1.2603 C 0 0 0 0 0 0 1.1855 4.2111 2.2080 H 0 0 0 0 0 0 2.7325 4.9899 2.4056 H 0 0 0 0 0 0 1.6613 5.5110 1.1038 H 0 0 0 0 0 0 0.1639 3.5694 0.6794 H 0 0 0 0 0 0 0.7714 1.4620 -2.4082 H 0 0 0 0 0 0 1.9066 0.1159 -2.2594 H 0 0 0 0 0 0 0.6811 0.3767 -1.0199 H 0 0 0 0 0 0 4.3772 -0.2104 -1.6024 H 0 0 0 0 0 0 4.1994 0.9045 -2.9736 H 0 0 0 0 0 0 6.4895 1.2309 -3.7672 H 0 0 0 0 0 0 6.0554 2.8418 -3.2323 H 0 0 0 0 0 0 10.1661 2.9082 -1.3503 H 0 0 0 0 0 0 10.1086 4.0607 -2.6778 H 0 0 0 0 0 0 8.9695 5.7239 -1.1209 H 0 0 0 0 0 0 9.0441 4.5574 0.1550 H 0 0 0 0 0 0 10.9953 3.9134 1.1417 H 0 0 0 0 0 0 13.1245 4.6928 2.1332 H 0 0 0 0 0 0 10.3119 7.9074 -1.9504 H 0 0 0 0 0 0 11.6842 7.3913 -2.9236 H 0 0 0 0 0 0 10.2987 6.3475 -2.7878 H 0 0 0 0 0 0 14.1546 8.0792 -0.5024 H 0 0 0 0 0 0 4.7227 5.4905 1.1324 H 0 0 0 0 0 0 5.0118 4.2083 2.3240 H 0 0 0 0 0 0 6.0209 4.3310 0.8852 H 0 0 0 0 0 0 1 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 29 1 0 0 0 4 13 1 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 9 1 0 0 0 7 8 1 0 0 0 8 33 1 0 0 0 9 34 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 13 1 0 0 0 11 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 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 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 26 1 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 25 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00588723 > 11_S_13_14_10_12 > -18.7814 > 0.000128461 > 1 > 11_S_13_14_10_12 > 11_S_13_14_10_12 > ZINC00588723-6 $$$$ ZINC00588941 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.4526 -2.9216 -1.0857 C 0 0 0 0 0 0 0.9242 -2.2271 0.2095 C 0 0 0 0 0 0 2.4543 -2.3522 0.3090 C 0 0 0 0 0 0 0.2916 -2.8670 1.4637 C 0 0 0 0 0 0 0.6949 -0.8119 0.1648 O 0 0 0 0 0 0 -0.5259 -0.2383 0.0774 C 0 0 0 0 0 0 -1.6022 -0.8284 0.0190 O 0 0 0 0 0 0 -0.3549 1.1273 0.0645 N 0 0 0 0 0 0 -1.4655 2.0600 -0.0220 C 0 0 0 0 0 0 -1.0200 3.4984 0.1761 C 0 0 0 0 0 0 -0.1301 3.8364 1.2170 C 0 0 0 0 0 0 0.2813 5.1706 1.3990 C 0 0 0 0 0 0 -0.1919 6.1888 0.5365 C 0 0 0 0 0 0 -1.0971 5.8477 -0.4913 C 0 0 0 0 0 0 -1.5067 4.5126 -0.6725 C 0 0 0 0 0 0 0.1636 7.5595 0.6607 N 0 0 0 0 0 0 1.1805 8.1239 1.3331 C 0 0 0 0 0 0 2.0132 7.5198 2.0042 O 0 0 0 0 0 0 1.2401 9.5920 1.2048 C 0 0 0 0 0 0 1.2818 10.5105 2.2097 C 0 0 0 0 0 0 1.3698 11.7620 1.5540 C 0 0 0 0 0 0 1.3886 11.6364 0.2289 N 0 0 0 0 0 0 1.3740 9.8871 -0.9023 H 0 0 0 0 0 0 1.3145 10.2957 0.0213 N 0 0 0 0 0 0 1.4343 13.0906 2.2454 C 0 0 0 0 0 0 0.9492 12.9502 3.7081 C 0 0 0 0 0 0 1.4772 11.6848 4.4388 C 0 0 0 0 0 0 1.1936 10.3816 3.6772 C 0 0 0 0 0 0 0.8973 9.3556 4.2831 O 0 0 0 0 0 0 0.8850 -2.4500 -1.9686 H 0 0 0 0 0 0 0.7439 -3.9722 -1.0972 H 0 0 0 0 0 0 -0.6316 -2.8924 -1.1953 H 0 0 0 0 0 0 2.8356 -1.8582 1.2035 H 0 0 0 0 0 0 2.7679 -3.3958 0.3513 H 0 0 0 0 0 0 2.9466 -1.8958 -0.5506 H 0 0 0 0 0 0 -0.7977 -2.8360 1.4349 H 0 0 0 0 0 0 0.5762 -3.9154 1.5567 H 0 0 0 0 0 0 0.6108 -2.3570 2.3730 H 0 0 0 0 0 0 0.5923 1.4677 0.1065 H 0 0 0 0 0 0 -1.9526 1.9424 -0.9916 H 0 0 0 0 0 0 -2.2102 1.8168 0.7384 H 0 0 0 0 0 0 0.2349 3.0745 1.8906 H 0 0 0 0 0 0 0.9513 5.3864 2.2180 H 0 0 0 0 0 0 -1.4849 6.6049 -1.1568 H 0 0 0 0 0 0 -2.1965 4.2701 -1.4679 H 0 0 0 0 0 0 -0.4260 8.2133 0.1731 H 0 0 0 0 0 0 2.4628 13.4527 2.2312 H 0 0 0 0 0 0 0.8366 13.8331 1.7153 H 0 0 0 0 0 0 1.2039 13.8477 4.2715 H 0 0 0 0 0 0 -0.1406 12.8989 3.7027 H 0 0 0 0 0 0 2.5551 11.7588 4.5819 H 0 0 0 0 0 0 1.0325 11.6113 5.4314 H 0 0 0 0 0 0 1 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 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 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 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 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 28 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 M END > ZINC00588941 > -5.86973 > 9.80078e-05 > 1 > ZINC00588941-7 $$$$ ZINC00588941 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.4526 -2.9216 -1.0857 C 0 0 0 0 0 0 0.9242 -2.2271 0.2095 C 0 0 0 0 0 0 2.4543 -2.3522 0.3090 C 0 0 0 0 0 0 0.2916 -2.8670 1.4637 C 0 0 0 0 0 0 0.6949 -0.8119 0.1648 O 0 0 0 0 0 0 -0.5259 -0.2383 0.0774 C 0 0 0 0 0 0 -1.6022 -0.8284 0.0190 O 0 0 0 0 0 0 -0.3549 1.1273 0.0645 N 0 0 0 0 0 0 -1.4655 2.0600 -0.0220 C 0 0 0 0 0 0 -1.0200 3.4984 0.1761 C 0 0 0 0 0 0 -0.1301 3.8364 1.2170 C 0 0 0 0 0 0 0.2813 5.1706 1.3990 C 0 0 0 0 0 0 -0.1919 6.1888 0.5365 C 0 0 0 0 0 0 -1.0971 5.8477 -0.4913 C 0 0 0 0 0 0 -1.5067 4.5126 -0.6725 C 0 0 0 0 0 0 0.1636 7.5595 0.6607 N 0 0 0 0 0 0 1.1805 8.1239 1.3331 C 0 0 0 0 0 0 2.0132 7.5198 2.0042 O 0 0 0 0 0 0 1.2401 9.5920 1.2048 C 0 0 0 0 0 0 1.2818 10.5105 2.2097 C 0 0 0 0 0 0 1.3698 11.7620 1.5540 C 0 0 0 0 0 0 1.3886 11.6364 0.2289 N 0 0 0 0 0 0 1.3740 9.8871 -0.9023 H 0 0 0 0 0 0 1.3145 10.2957 0.0213 N 0 0 0 0 0 0 1.4343 13.0906 2.2454 C 0 0 0 0 0 0 0.9492 12.9502 3.7081 C 0 0 0 0 0 0 1.4772 11.6848 4.4388 C 0 0 0 0 0 0 1.1936 10.3816 3.6772 C 0 0 0 0 0 0 0.8973 9.3556 4.2831 O 0 0 0 0 0 0 0.8850 -2.4500 -1.9686 H 0 0 0 0 0 0 0.7439 -3.9722 -1.0972 H 0 0 0 0 0 0 -0.6316 -2.8924 -1.1953 H 0 0 0 0 0 0 2.8356 -1.8582 1.2035 H 0 0 0 0 0 0 2.7679 -3.3958 0.3513 H 0 0 0 0 0 0 2.9466 -1.8958 -0.5506 H 0 0 0 0 0 0 -0.7977 -2.8360 1.4349 H 0 0 0 0 0 0 0.5762 -3.9154 1.5567 H 0 0 0 0 0 0 0.6108 -2.3570 2.3730 H 0 0 0 0 0 0 0.5923 1.4677 0.1065 H 0 0 0 0 0 0 -1.9526 1.9424 -0.9916 H 0 0 0 0 0 0 -2.2102 1.8168 0.7384 H 0 0 0 0 0 0 0.2349 3.0745 1.8906 H 0 0 0 0 0 0 0.9513 5.3864 2.2180 H 0 0 0 0 0 0 -1.4849 6.6049 -1.1568 H 0 0 0 0 0 0 -2.1965 4.2701 -1.4679 H 0 0 0 0 0 0 -0.4260 8.2133 0.1731 H 0 0 0 0 0 0 2.4628 13.4527 2.2312 H 0 0 0 0 0 0 0.8366 13.8331 1.7153 H 0 0 0 0 0 0 1.2039 13.8477 4.2715 H 0 0 0 0 0 0 -0.1406 12.8989 3.7027 H 0 0 0 0 0 0 2.5551 11.7588 4.5819 H 0 0 0 0 0 0 1.0325 11.6113 5.4314 H 0 0 0 0 0 0 1 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 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 9 41 1 0 0 0 10 15 2 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 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 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 28 1 0 0 0 20 21 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 M END > ZINC00588941 > -5.86973 > 9.80078e-05 > 1 > ZINC00588941-8 $$$$ ZINC00590106 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.5682 -0.9277 -0.9925 C 0 0 0 0 0 0 1.2927 -0.0891 -0.8585 C 0 0 0 0 0 0 1.1963 0.6184 0.5026 C 0 0 0 0 0 0 0.0113 1.4600 0.6111 N 0 0 0 0 0 0 -1.1327 0.9278 1.0740 C 0 0 0 0 0 0 -1.4534 1.0384 2.4448 C 0 0 0 0 0 0 -2.6884 0.5598 2.9239 C 0 0 0 0 0 0 -3.5890 -0.0318 2.0158 C 0 0 0 0 0 0 -3.2682 -0.1847 0.6528 C 0 0 0 0 0 0 -2.0318 0.2996 0.1845 C 0 0 0 0 0 0 -4.8998 -0.4932 2.4954 C 0 0 0 0 0 0 -5.1827 -1.7542 2.4463 N 0 0 0 0 0 0 -6.4300 -2.1990 2.8266 N 0 0 0 0 0 0 -7.5284 -1.4420 3.0008 C 0 0 0 0 0 0 -8.6119 -1.9133 3.3279 O 0 0 0 0 0 0 -7.3613 0.0571 2.7347 C 0 0 0 0 0 0 -5.9112 0.5360 3.0018 C 0 0 2 0 0 0 -5.7742 0.6173 4.0809 H 0 0 0 0 0 0 -5.6939 1.9538 2.4284 C 0 0 0 0 0 0 0.2363 3.1657 0.3634 S 0 0 0 0 0 0 0.8000 3.6707 1.6242 O 0 0 0 0 0 0 0.9591 3.2922 -0.9108 O 0 0 0 0 0 0 -1.4360 3.7741 0.1622 C 0 0 0 0 0 0 -2.0518 3.7154 -1.0990 C 0 0 0 0 0 0 -3.3948 4.1149 -1.2331 C 0 0 0 0 0 0 -4.1255 4.5706 -0.1051 C 0 0 0 0 0 0 -3.4928 4.6394 1.1598 C 0 0 0 0 0 0 -2.1404 4.2400 1.2857 C 0 0 0 0 0 0 -4.2545 5.0857 2.2201 O 0 0 0 0 0 0 -3.6362 5.2125 3.4920 C 0 0 0 0 0 0 -5.4485 4.9552 -0.1600 O 0 0 0 0 0 0 -6.1219 4.8966 -1.4082 C 0 0 0 0 0 0 2.6116 -1.4163 -1.9661 H 0 0 0 0 0 0 3.4591 -0.3065 -0.8942 H 0 0 0 0 0 0 2.6135 -1.7042 -0.2283 H 0 0 0 0 0 0 0.4272 -0.7352 -1.0050 H 0 0 0 0 0 0 1.2664 0.6520 -1.6587 H 0 0 0 0 0 0 1.2007 -0.1145 1.3109 H 0 0 0 0 0 0 2.0802 1.2405 0.6567 H 0 0 0 0 0 0 -0.7606 1.5145 3.1246 H 0 0 0 0 0 0 -2.9420 0.6600 3.9694 H 0 0 0 0 0 0 -3.9661 -0.6499 -0.0289 H 0 0 0 0 0 0 -1.7880 0.2138 -0.8643 H 0 0 0 0 0 0 -6.5223 -3.1990 2.9295 H 0 0 0 0 0 0 -8.0711 0.6161 3.3448 H 0 0 0 0 0 0 -7.6322 0.2308 1.6930 H 0 0 0 0 0 0 -5.7275 1.9604 1.3380 H 0 0 0 0 0 0 -6.4655 2.6396 2.7796 H 0 0 0 0 0 0 -4.7394 2.3805 2.7340 H 0 0 0 0 0 0 -1.4938 3.3487 -1.9485 H 0 0 0 0 0 0 -3.8448 4.0527 -2.2116 H 0 0 0 0 0 0 -1.6226 4.2559 2.2319 H 0 0 0 0 0 0 -3.2905 4.2477 3.8657 H 0 0 0 0 0 0 -2.7987 5.9108 3.4615 H 0 0 0 0 0 0 -4.3623 5.6003 4.2064 H 0 0 0 0 0 0 -6.1550 3.8777 -1.7962 H 0 0 0 0 0 0 -7.1506 5.2317 -1.2763 H 0 0 0 0 0 0 -5.6546 5.5514 -2.1449 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 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 20 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 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 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 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 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 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC00590106 > 17_S_11_16_19_18 > 16.0856 > 0.000100098 > 1 > 17_S_11_16_19_18 > 17_S_11_16_19_18 > ZINC00590106-9 $$$$ ZINC00590109 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.0830 -4.7203 -1.2539 C 0 0 0 0 0 0 0.3156 -5.2937 -2.6331 C 0 0 1 0 0 0 1.2855 -4.8584 -2.8774 H 0 0 0 0 0 0 0.4837 -6.8330 -2.5554 C 0 0 0 0 0 0 0.5657 -7.4726 -3.9450 C 0 0 0 0 0 0 1.1646 -8.5270 -4.1251 O 0 0 0 0 0 0 -0.0772 -6.8241 -4.9331 N 0 0 0 0 0 0 -0.7840 -5.6473 -4.8139 N 0 0 0 0 0 0 -0.6462 -4.9118 -3.7594 C 0 0 0 0 0 0 -1.4621 -3.6989 -3.6144 C 0 0 0 0 0 0 -2.8559 -3.8251 -3.4621 C 0 0 0 0 0 0 -3.6238 -2.6662 -3.2399 C 0 0 0 0 0 0 -3.0028 -1.3984 -3.1698 C 0 0 0 0 0 0 -1.6089 -1.2886 -3.3823 C 0 0 0 0 0 0 -0.8297 -2.4408 -3.6007 C 0 0 0 0 0 0 -3.7352 -0.3162 -2.8368 N 0 0 0 0 0 0 -3.8702 0.7945 -3.7749 C 0 0 0 0 0 0 -2.8746 1.8563 -3.5402 C 0 0 0 0 0 0 -2.0464 2.7265 -3.3228 C 0 0 0 0 0 0 -4.6086 -0.1952 -1.3329 S 0 0 0 0 0 0 -5.8842 -0.8915 -1.5577 O 0 0 0 0 0 0 -4.5630 1.2191 -0.9337 O 0 0 0 0 0 0 -3.5824 -1.1499 -0.2199 C 0 0 0 0 0 0 -4.0032 -2.4156 0.2221 C 0 0 0 0 0 0 -3.1354 -3.1981 1.0065 C 0 0 0 0 0 0 -1.8426 -2.7199 1.3434 C 0 0 0 0 0 0 -1.4319 -1.4378 0.9037 C 0 0 0 0 0 0 -2.3152 -0.6516 0.1248 C 0 0 0 0 0 0 -0.1611 -1.0306 1.2528 O 0 0 0 0 0 0 0.2710 0.2594 0.8463 C 0 0 0 0 0 0 -0.9322 -3.4460 2.0819 O 0 0 0 0 0 0 -1.2965 -4.7451 2.5228 C 0 0 0 0 0 0 -1.0867 -5.0323 -0.9627 H 0 0 0 0 0 0 0.6017 -5.0629 -0.4775 H 0 0 0 0 0 0 -0.0538 -3.6306 -1.2311 H 0 0 0 0 0 0 1.3726 -7.0957 -1.9815 H 0 0 0 0 0 0 -0.3686 -7.2824 -2.0453 H 0 0 0 0 0 0 -0.0990 -7.2535 -5.8465 H 0 0 0 0 0 0 -3.3290 -4.7964 -3.4892 H 0 0 0 0 0 0 -4.6912 -2.7564 -3.0933 H 0 0 0 0 0 0 -1.1199 -0.3275 -3.3305 H 0 0 0 0 0 0 0.2400 -2.3576 -3.7280 H 0 0 0 0 0 0 -3.7742 0.4466 -4.8040 H 0 0 0 0 0 0 -4.8636 1.2353 -3.6779 H 0 0 0 0 0 0 -1.3365 3.4979 -3.1251 H 0 0 0 0 0 0 -4.9776 -2.7868 -0.0613 H 0 0 0 0 0 0 -3.4808 -4.1693 1.3250 H 0 0 0 0 0 0 -2.0440 0.3214 -0.2549 H 0 0 0 0 0 0 0.2994 0.3460 -0.2408 H 0 0 0 0 0 0 -0.3685 1.0425 1.2561 H 0 0 0 0 0 0 1.2813 0.4326 1.2166 H 0 0 0 0 0 0 -2.1603 -4.7131 3.1881 H 0 0 0 0 0 0 -1.5091 -5.4071 1.6823 H 0 0 0 0 0 0 -0.4674 -5.1794 3.0813 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 9 1 0 0 0 2 4 1 0 0 0 4 5 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 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 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 16 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 20 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 3 0 0 0 19 45 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 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC00590109 > 2_S_9_4_1_3 > 10.5842 > 8.65156e-05 > 1 > 2_S_9_4_1_3 > 2_S_9_4_1_3 > ZINC00590109-10 $$$$ ZINC00590434 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.8472 -6.8441 -0.1441 C 0 0 0 0 0 0 -2.6427 -5.5408 -0.2589 C 0 0 0 0 0 0 -3.9258 -5.5902 0.5839 C 0 0 0 0 0 0 -1.7855 -4.5037 0.1940 O 0 0 0 0 0 0 -2.1579 -3.1961 -0.2222 C 0 0 0 0 0 0 -1.0527 -2.2079 0.1878 C 0 0 2 0 0 0 -0.6151 -2.5048 1.1425 H 0 0 0 0 0 0 -1.5457 -0.7574 0.2680 C 0 0 0 0 0 0 -0.4261 0.1443 0.5261 N 0 0 0 0 0 0 -0.4190 1.4863 0.4202 C 0 0 0 0 0 0 -1.5425 2.2064 -0.0422 C 0 0 0 0 0 0 -1.4955 3.6101 -0.1399 C 0 0 0 0 0 0 -0.3254 4.3101 0.2186 C 0 0 0 0 0 0 0.7960 3.5925 0.6841 C 0 0 0 0 0 0 0.7477 2.1887 0.7837 C 0 0 0 0 0 0 -0.2789 5.8268 0.1023 C 0 0 0 0 0 0 -0.1432 6.3733 -1.3517 C 0 0 2 0 0 0 0.4725 5.3919 -2.3746 C 0 0 0 0 0 0 1.0743 6.2686 -3.4405 C 0 0 0 0 0 0 1.2102 5.9383 -4.7331 C 0 0 0 0 0 0 1.4292 7.6040 -2.8378 C 0 0 0 0 0 0 0.7348 7.6365 -1.4558 C 0 0 1 0 0 0 1.4972 7.6797 -0.6775 H 0 0 0 0 0 0 -0.2547 8.7967 -1.3026 C 0 0 0 0 0 0 -1.4704 8.2656 -1.7912 O 0 0 0 0 0 0 -1.4923 6.9327 -1.8299 C 0 0 0 0 0 0 -2.4425 6.2352 -2.1770 O 0 0 0 0 0 0 -0.0570 -2.1412 -0.8078 O 0 0 0 0 0 0 -1.5514 -7.0366 0.8874 H 0 0 0 0 0 0 -2.4300 -7.6967 -0.4930 H 0 0 0 0 0 0 -0.9384 -6.7952 -0.7446 H 0 0 0 0 0 0 -2.8947 -5.3890 -1.3101 H 0 0 0 0 0 0 -4.5289 -4.6919 0.4584 H 0 0 0 0 0 0 -4.5482 -6.4376 0.2955 H 0 0 0 0 0 0 -3.6945 -5.6931 1.6444 H 0 0 0 0 0 0 -3.0891 -2.9230 0.2742 H 0 0 0 0 0 0 -2.3377 -3.1491 -1.2977 H 0 0 0 0 0 0 -2.2866 -0.6537 1.0626 H 0 0 0 0 0 0 -2.0384 -0.4843 -0.6670 H 0 0 0 0 0 0 0.3523 -0.2716 1.0228 H 0 0 0 0 0 0 -2.4525 1.7016 -0.3275 H 0 0 0 0 0 0 -2.3619 4.1459 -0.5010 H 0 0 0 0 0 0 1.7014 4.1117 0.9618 H 0 0 0 0 0 0 1.6198 1.6592 1.1381 H 0 0 0 0 0 0 -1.1645 6.2312 0.5968 H 0 0 0 0 0 0 0.5574 6.1749 0.7081 H 0 0 0 0 0 0 1.2779 4.8120 -1.9236 H 0 0 0 0 0 0 -0.2557 4.6905 -2.7863 H 0 0 0 0 0 0 0.9042 4.9675 -5.0958 H 0 0 0 0 0 0 1.6260 6.6322 -5.4490 H 0 0 0 0 0 0 2.5117 7.6825 -2.7306 H 0 0 0 0 0 0 1.0969 8.4091 -3.4951 H 0 0 0 0 0 0 -0.3821 9.0639 -0.2529 H 0 0 0 0 0 0 0.0484 9.6888 -1.8510 H 0 0 0 0 0 0 0.1749 -1.2191 -0.8434 H 0 0 0 0 0 0 1 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 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 8 1 0 0 0 6 28 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 40 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 1 0 0 0 17 26 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 55 1 0 0 0 M END > ZINC00590434 > 6_S_28_5_8_7 > 17_R_26_22_16_18 > 22_R_24_17_21_23 > 22.5 > 7.97656e-05 > 1 > 6_S_28_5_8_7 > 17_R_26_22_16_18 > 22_R_24_17_21_23 > 6_S_28_5_8_7 > 17_R_26_22_16_18 > 22_R_24_17_21_23 > ZINC00590434-11 $$$$ ZINC00590911 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.6102 -2.8810 -1.3579 C 0 0 0 0 0 0 -3.1512 -1.9640 -2.3370 O 0 0 0 0 0 0 -2.3486 -0.9434 -1.9757 C 0 0 0 0 0 0 -1.9635 -0.7851 -0.8135 O 0 0 0 0 0 0 -1.9983 -0.0458 -3.1330 C 0 0 0 0 0 0 -2.8570 -0.0423 -4.2633 C 0 0 0 0 0 0 -2.6089 0.7865 -5.3725 C 0 0 0 0 0 0 -1.4919 1.6359 -5.3753 C 0 0 0 0 0 0 -0.6242 1.6483 -4.2707 C 0 0 0 0 0 0 -0.8570 0.8166 -3.1527 C 0 0 0 0 0 0 0.1610 0.8899 -2.0210 C 0 0 0 0 0 0 -0.2548 1.8880 -0.9289 C 0 0 0 0 0 0 0.5559 1.7135 0.3643 C 0 0 0 0 0 0 -0.0918 2.4313 1.5703 C 0 0 1 0 0 0 -1.1512 2.5916 1.3661 H 0 0 0 0 0 0 0.0304 1.6808 2.9054 C 0 0 1 0 0 0 1.0385 1.2686 2.9862 H 0 0 0 0 0 0 -0.1558 2.7677 3.9811 C 0 0 2 0 0 0 -1.2183 2.9705 4.1343 H 0 0 0 0 0 0 0.5251 4.0222 3.4100 C 0 0 0 0 0 0 0.4819 3.8012 1.9056 C 0 0 0 0 0 0 0.8551 4.6262 1.0747 O 0 0 0 0 0 0 0.4311 2.3787 5.2087 O 0 0 0 0 0 0 -0.8962 0.5360 2.9775 C 0 0 0 0 0 0 -1.6557 -0.4163 2.8968 C 0 0 0 0 0 0 -2.5602 -1.5588 2.6824 C 0 0 0 0 0 0 -3.4403 -1.8987 3.8899 C 0 0 0 0 0 0 -3.8700 -3.3582 3.6826 C 0 0 0 0 0 0 -2.8450 -3.9795 2.7198 C 0 0 0 0 0 0 -1.8240 -2.8763 2.4120 C 0 0 0 0 0 0 -3.4061 -1.3036 1.5806 O 0 0 0 0 0 0 -2.7794 -3.3086 -0.7950 H 0 0 0 0 0 0 -4.2900 -2.3912 -0.6600 H 0 0 0 0 0 0 -4.1500 -3.6966 -1.8383 H 0 0 0 0 0 0 -3.7353 -0.6710 -4.2925 H 0 0 0 0 0 0 -3.2804 0.7737 -6.2189 H 0 0 0 0 0 0 -1.2995 2.2773 -6.2232 H 0 0 0 0 0 0 0.2329 2.3064 -4.2866 H 0 0 0 0 0 0 1.1329 1.1807 -2.4220 H 0 0 0 0 0 0 0.3202 -0.1065 -1.6096 H 0 0 0 0 0 0 -1.3091 1.7311 -0.7003 H 0 0 0 0 0 0 -0.1782 2.9119 -1.2977 H 0 0 0 0 0 0 0.6305 0.6479 0.5830 H 0 0 0 0 0 0 1.5816 2.0533 0.2108 H 0 0 0 0 0 0 1.5700 4.0865 3.7137 H 0 0 0 0 0 0 0.0168 4.9435 3.6933 H 0 0 0 0 0 0 0.2159 3.0140 5.8765 H 0 0 0 0 0 0 -2.8561 -1.8322 4.8096 H 0 0 0 0 0 0 -4.2906 -1.2237 3.9991 H 0 0 0 0 0 0 -4.8624 -3.3906 3.2308 H 0 0 0 0 0 0 -3.9241 -3.8963 4.6293 H 0 0 0 0 0 0 -3.3478 -4.2849 1.8014 H 0 0 0 0 0 0 -2.3668 -4.8641 3.1412 H 0 0 0 0 0 0 -1.4220 -2.9454 1.4001 H 0 0 0 0 0 0 -0.9816 -2.9804 3.0988 H 0 0 0 0 0 0 -2.8630 -1.0034 0.8566 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 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 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 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 45 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 23 47 1 0 0 0 24 25 3 0 0 0 25 26 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 26 31 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00590911 > 14_S_21_16_13_15 > 16_R_18_24_14_17 > 18_S_23_16_20_19 > 33.9768 > 6.68583e-05 > 1 > 14_S_21_16_13_15 > 16_R_18_24_14_17 > 18_S_23_16_20_19 > 14_S_21_16_13_15 > 16_R_18_24_14_17 > 18_S_23_16_20_19 > ZINC00590911-12 $$$$ ZINC00593200 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.7873 5.3251 3.0706 C 0 0 0 0 0 0 -0.5833 5.3617 3.7728 C 0 0 0 0 0 0 -0.9820 6.8330 3.9890 C 0 0 0 0 0 0 -0.4461 4.6963 5.1560 C 0 0 0 0 0 0 -1.6855 4.6897 2.9007 C 0 0 0 0 0 0 -1.4721 3.2585 2.5962 N 0 0 0 0 0 0 -1.9862 2.3112 3.4117 C 0 0 0 0 0 0 -1.8901 0.9723 3.2405 C 0 0 0 0 0 0 -1.1619 0.4880 2.0366 C 0 0 0 0 0 0 -1.0189 -0.7167 1.8122 O 0 0 0 0 0 0 -0.6877 1.4847 1.2211 N 0 0 0 0 0 0 -0.8421 2.8405 1.4471 C 0 0 0 0 0 0 -0.4292 3.6652 0.6281 O 0 0 0 0 0 0 0.0325 1.0996 -0.0104 C 0 0 0 0 0 0 -2.5186 0.3065 4.2988 N 0 0 0 0 0 0 -2.8762 3.3904 5.0376 H 0 0 0 0 0 0 -2.9696 1.2910 5.0769 C 0 0 0 0 0 0 -2.6863 2.5074 4.5856 N 0 0 0 0 0 0 -3.6644 1.1094 6.3877 C 0 0 0 0 0 0 -2.9750 1.9014 7.4908 C 0 0 0 0 0 0 -2.0360 1.2356 8.2999 C 0 0 0 0 0 0 -1.3286 1.8462 9.2656 N 0 0 0 0 0 0 -1.5121 3.1637 9.4545 C 0 0 0 0 0 0 -2.4114 3.9315 8.6947 C 0 0 0 0 0 0 -3.1761 3.2835 7.7037 C 0 0 0 0 0 0 -4.0828 4.0441 6.9307 C 0 0 0 0 0 0 -4.2032 5.4422 7.1229 C 0 0 0 0 0 0 -3.4257 6.0828 8.1151 C 0 0 0 0 0 0 -2.5363 5.3174 8.9069 C 0 0 0 0 0 0 -3.5850 7.4446 8.2499 O 0 0 0 0 0 0 -2.8053 8.1303 9.2177 C 0 0 0 0 0 0 -5.0482 6.2409 6.3805 O 0 0 0 0 0 0 -5.7856 5.6601 5.3159 C 0 0 0 0 0 0 0.7344 5.7602 2.0716 H 0 0 0 0 0 0 1.5376 5.8855 3.6294 H 0 0 0 0 0 0 1.1641 4.3078 2.9657 H 0 0 0 0 0 0 -1.9404 6.9182 4.5036 H 0 0 0 0 0 0 -0.2436 7.3650 4.5902 H 0 0 0 0 0 0 -1.0716 7.3654 3.0411 H 0 0 0 0 0 0 -0.1362 3.6538 5.0792 H 0 0 0 0 0 0 0.3041 5.2034 5.7640 H 0 0 0 0 0 0 -1.3818 4.7329 5.7123 H 0 0 0 0 0 0 -1.7872 5.2470 1.9667 H 0 0 0 0 0 0 -2.6577 4.8179 3.3776 H 0 0 0 0 0 0 0.2162 0.0296 -0.1164 H 0 0 0 0 0 0 1.0092 1.5850 -0.0505 H 0 0 0 0 0 0 -0.5315 1.4151 -0.8894 H 0 0 0 0 0 0 -4.7155 1.3799 6.2920 H 0 0 0 0 0 0 -3.6567 0.0472 6.6388 H 0 0 0 0 0 0 -1.8350 0.1824 8.1633 H 0 0 0 0 0 0 -0.9101 3.6181 10.2280 H 0 0 0 0 0 0 -4.6975 3.5532 6.1993 H 0 0 0 0 0 0 -1.9315 5.7760 9.6731 H 0 0 0 0 0 0 -3.0462 9.1928 9.1844 H 0 0 0 0 0 0 -3.0200 7.7762 10.2268 H 0 0 0 0 0 0 -1.7382 8.0287 9.0156 H 0 0 0 0 0 0 -5.1268 5.2061 4.5743 H 0 0 0 0 0 0 -6.4919 4.9138 5.6817 H 0 0 0 0 0 0 -6.3606 6.4375 4.8128 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 4 1 0 0 0 2 5 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 5 6 1 0 0 0 5 43 1 0 0 0 5 44 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 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 45 1 0 0 0 14 46 1 0 0 0 14 47 1 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 19 48 1 0 0 0 19 49 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 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 52 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 M END > ZINC00593200 > -21.9917 > 7.99687e-05 > 1 > ZINC00593200-13 $$$$ ZINC00593200 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 0.7906 5.4607 3.1090 C 0 0 0 0 0 0 -0.6337 5.4256 3.6958 C 0 0 0 0 0 0 -1.1260 6.8748 3.8651 C 0 0 0 0 0 0 -0.5737 4.7763 5.0931 C 0 0 0 0 0 0 -1.6213 4.6916 2.7405 C 0 0 0 0 0 0 -1.3056 3.2715 2.4842 N 0 0 0 0 0 0 -1.8441 2.2831 3.3350 C 0 0 0 0 0 0 -1.5969 0.9826 3.1363 C 0 0 0 0 0 0 -0.7546 0.5395 2.0028 C 0 0 0 0 0 0 -0.5369 -0.6639 1.8715 O 0 0 0 0 0 0 -0.3042 1.5466 1.2003 N 0 0 0 0 0 0 -0.5693 2.8887 1.3881 C 0 0 0 0 0 0 -0.1617 3.7309 0.5914 O 0 0 0 0 0 0 0.5222 1.1864 0.0325 C 0 0 0 0 0 0 -2.2018 0.2618 4.1232 N 0 0 0 0 0 0 -2.1453 -0.7485 4.2148 H 0 0 0 0 0 0 -2.8330 1.1310 4.9415 C 0 0 0 0 0 0 -3.5776 0.8148 6.2040 C 0 0 0 0 0 0 -3.0254 1.6090 7.3791 C 0 0 0 0 0 0 -2.1653 0.9687 8.2934 C 0 0 0 0 0 0 -1.5545 1.6072 9.3014 N 0 0 0 0 0 0 -1.7796 2.9223 9.4684 C 0 0 0 0 0 0 -2.6273 3.6612 8.6246 C 0 0 0 0 0 0 -3.2931 2.9824 7.5875 C 0 0 0 0 0 0 -4.1538 3.7087 6.7378 C 0 0 0 0 0 0 -4.3221 5.0970 6.8888 C 0 0 0 0 0 0 -3.6177 5.7925 7.9118 C 0 0 0 0 0 0 -2.7908 5.0501 8.7924 C 0 0 0 0 0 0 -3.7385 7.1623 7.9883 O 0 0 0 0 0 0 -3.1015 7.8570 9.0521 C 0 0 0 0 0 0 -5.1497 5.6794 5.9554 O 0 0 0 0 0 0 -5.9449 6.7869 6.3620 C 0 0 0 0 0 0 0.7981 5.8915 2.1063 H 0 0 0 0 0 0 1.4605 6.0655 3.7220 H 0 0 0 0 0 0 1.2344 4.4678 3.0412 H 0 0 0 0 0 0 -2.1261 6.9163 4.2995 H 0 0 0 0 0 0 -0.4673 7.4497 4.5180 H 0 0 0 0 0 0 -1.1638 7.3990 2.9087 H 0 0 0 0 0 0 -0.1793 3.7610 5.0605 H 0 0 0 0 0 0 0.0858 5.3420 5.7537 H 0 0 0 0 0 0 -1.5516 4.7586 5.5724 H 0 0 0 0 0 0 -1.6801 5.2400 1.7968 H 0 0 0 0 0 0 -2.6337 4.7641 3.1402 H 0 0 0 0 0 0 0.7497 0.1225 -0.0534 H 0 0 0 0 0 0 1.4807 1.7080 0.0658 H 0 0 0 0 0 0 0.0214 1.4789 -0.8921 H 0 0 0 0 0 0 -4.6372 1.0148 6.0387 H 0 0 0 0 0 0 -3.4834 -0.2573 6.3868 H 0 0 0 0 0 0 -1.9267 -0.0807 8.1934 H 0 0 0 0 0 0 -1.2507 3.3964 10.2830 H 0 0 0 0 0 0 -4.7548 3.2307 5.9835 H 0 0 0 0 0 0 -2.2467 5.5322 9.5903 H 0 0 0 0 0 0 -3.3421 8.9179 8.9819 H 0 0 0 0 0 0 -3.4487 7.5064 10.0250 H 0 0 0 0 0 0 -2.0161 7.7637 8.9974 H 0 0 0 0 0 0 -6.2875 6.6949 7.3941 H 0 0 0 0 0 0 -5.4019 7.7250 6.2448 H 0 0 0 0 0 0 -6.8295 6.8453 5.7281 H 0 0 0 0 0 0 -2.6202 2.3743 4.4552 N 0 3 0 0 0 0 -2.9420 3.2334 4.8929 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 5 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 59 1 0 0 0 8 9 1 0 0 0 8 15 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 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 59 2 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 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 51 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC00593200 > -38.7964 > 6.44931e-05 > 1 > ZINC00593200-14 $$$$ ZINC00593205 3D Structure written by MMmdl. 57 61 0 0 1 0 999 V2000 2.0007 2.6888 2.7887 C 0 0 0 0 0 0 1.6381 3.7804 3.7821 C 0 0 0 0 0 0 1.9526 3.5880 5.2534 C 0 0 0 0 0 0 2.7647 4.5545 4.4335 C 0 0 0 0 0 0 0.3894 4.5522 3.3607 C 0 0 0 0 0 0 -0.7482 3.7551 2.8669 N 0 0 0 0 0 0 -1.4579 2.9998 3.7329 C 0 0 0 0 0 0 -2.5375 2.2441 3.4249 C 0 0 0 0 0 0 -2.9897 2.2384 2.0076 C 0 0 0 0 0 0 -3.9817 1.5962 1.6533 O 0 0 0 0 0 0 -2.2173 2.9941 1.1621 N 0 0 0 0 0 0 -1.1164 3.7400 1.5421 C 0 0 0 0 0 0 -0.4737 4.3826 0.7084 O 0 0 0 0 0 0 -2.5755 3.0312 -0.2710 C 0 0 0 0 0 0 -3.0221 1.6095 4.5723 N 0 0 0 0 0 0 -0.5227 3.2851 5.6494 H 0 0 0 0 0 0 -2.1892 2.0090 5.5343 C 0 0 0 0 0 0 -1.2379 2.8448 5.0893 N 0 0 0 0 0 0 -2.3182 1.6560 6.9788 C 0 0 0 0 0 0 -2.2525 2.8924 7.8638 C 0 0 0 0 0 0 -1.1588 3.0579 8.7311 C 0 0 0 0 0 0 -0.9975 4.1322 9.5201 N 0 0 0 0 0 0 -1.9440 5.0874 9.4958 C 0 0 0 0 0 0 -3.0844 5.0215 8.6766 C 0 0 0 0 0 0 -3.2490 3.8968 7.8419 C 0 0 0 0 0 0 -4.3891 3.8210 7.0141 C 0 0 0 0 0 0 -5.3499 4.8605 6.9997 C 0 0 0 0 0 0 -5.1785 5.9819 7.8445 C 0 0 0 0 0 0 -4.0406 6.0552 8.6846 C 0 0 0 0 0 0 -6.1494 6.9586 7.7922 O 0 0 0 0 0 0 -6.0256 8.0905 8.6393 C 0 0 0 0 0 0 -6.4699 4.8457 6.1938 O 0 0 0 0 0 0 -6.6031 3.8078 5.2326 C 0 0 0 0 0 0 2.0665 3.0996 1.7802 H 0 0 0 0 0 0 2.9641 2.2427 3.0372 H 0 0 0 0 0 0 1.2529 1.8956 2.7960 H 0 0 0 0 0 0 1.2849 4.0220 5.9948 H 0 0 0 0 0 0 2.4347 2.6589 5.5522 H 0 0 0 0 0 0 3.7871 4.2708 4.1900 H 0 0 0 0 0 0 2.6123 5.6173 4.6134 H 0 0 0 0 0 0 0.7014 5.2891 2.6182 H 0 0 0 0 0 0 0.0444 5.1582 4.1997 H 0 0 0 0 0 0 -3.4407 2.4249 -0.5424 H 0 0 0 0 0 0 -1.7420 2.6764 -0.8794 H 0 0 0 0 0 0 -2.7991 4.0540 -0.5784 H 0 0 0 0 0 0 -3.2617 1.1335 7.1439 H 0 0 0 0 0 0 -1.5271 0.9509 7.2367 H 0 0 0 0 0 0 -0.3745 2.3163 8.7824 H 0 0 0 0 0 0 -1.7791 5.9322 10.1486 H 0 0 0 0 0 0 -4.5233 2.9612 6.3817 H 0 0 0 0 0 0 -3.8810 6.8982 9.3375 H 0 0 0 0 0 0 -6.0244 7.8034 9.6916 H 0 0 0 0 0 0 -5.1220 8.6590 8.4158 H 0 0 0 0 0 0 -6.8774 8.7516 8.4800 H 0 0 0 0 0 0 -5.7499 3.7772 4.5530 H 0 0 0 0 0 0 -6.7184 2.8346 5.7113 H 0 0 0 0 0 0 -7.4951 3.9860 4.6324 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 4 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 18 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 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 43 1 0 0 0 14 44 1 0 0 0 14 45 1 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 19 46 1 0 0 0 19 47 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 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 50 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 33 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC00593205 > -11.8245 > 7.93002e-05 > 1 > ZINC00593205-15 $$$$ ZINC00593205 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 1.0616 4.3765 4.0375 C 0 0 0 0 0 0 -0.2797 5.0928 4.0145 C 0 0 0 0 0 0 -0.9912 5.4069 5.3179 C 0 0 0 0 0 0 -0.3307 6.5119 4.5398 C 0 0 0 0 0 0 -1.0867 4.7645 2.7595 C 0 0 0 0 0 0 -1.1259 3.3469 2.3525 N 0 0 0 0 0 0 -1.6777 2.3973 3.2386 C 0 0 0 0 0 0 -1.7446 1.1007 2.9122 C 0 0 0 0 0 0 -1.2395 0.6225 1.6059 C 0 0 0 0 0 0 -1.3260 -0.5774 1.3497 O 0 0 0 0 0 0 -0.7096 1.5948 0.8095 N 0 0 0 0 0 0 -0.6293 2.9333 1.1390 C 0 0 0 0 0 0 -0.1239 3.7435 0.3656 O 0 0 0 0 0 0 -0.1731 1.1975 -0.5063 C 0 0 0 0 0 0 -2.2936 0.4111 3.9514 N 0 0 0 0 0 0 -2.4439 -0.5938 3.9591 H 0 0 0 0 0 0 -2.5633 1.2938 4.9366 C 0 0 0 0 0 0 -3.1423 0.9890 6.2844 C 0 0 0 0 0 0 -2.6087 1.9199 7.3644 C 0 0 0 0 0 0 -1.5798 1.4630 8.2120 C 0 0 0 0 0 0 -1.0180 2.2220 9.1631 N 0 0 0 0 0 0 -1.4727 3.4737 9.3480 C 0 0 0 0 0 0 -2.5004 4.0314 8.5677 C 0 0 0 0 0 0 -3.0963 3.2310 7.5752 C 0 0 0 0 0 0 -4.1129 3.7835 6.7705 C 0 0 0 0 0 0 -4.5397 5.1124 6.9502 C 0 0 0 0 0 0 -3.9253 5.9300 7.9405 C 0 0 0 0 0 0 -2.9127 5.3647 8.7559 C 0 0 0 0 0 0 -4.3082 7.2489 8.0452 O 0 0 0 0 0 0 -3.7649 8.0492 9.0864 C 0 0 0 0 0 0 -5.5205 5.5264 6.0771 O 0 0 0 0 0 0 -6.4956 6.4472 6.5515 C 0 0 0 0 0 0 1.6043 4.5587 3.1083 H 0 0 0 0 0 0 1.6792 4.7389 4.8606 H 0 0 0 0 0 0 0.9365 3.3019 4.1643 H 0 0 0 0 0 0 -2.0786 5.4355 5.3398 H 0 0 0 0 0 0 -0.5145 5.1127 6.2519 H 0 0 0 0 0 0 0.5822 6.9396 4.9517 H 0 0 0 0 0 0 -0.9786 7.2225 4.0286 H 0 0 0 0 0 0 -0.7045 5.4086 1.9647 H 0 0 0 0 0 0 -2.1144 5.1036 2.8998 H 0 0 0 0 0 0 -0.2700 0.1350 -0.7360 H 0 0 0 0 0 0 0.8895 1.4384 -0.5728 H 0 0 0 0 0 0 -0.6828 1.7382 -1.3060 H 0 0 0 0 0 0 -4.2295 1.0386 6.2082 H 0 0 0 0 0 0 -2.8912 -0.0466 6.5215 H 0 0 0 0 0 0 -1.1733 0.4668 8.1086 H 0 0 0 0 0 0 -0.9853 4.0479 10.1231 H 0 0 0 0 0 0 -4.6292 3.2120 6.0189 H 0 0 0 0 0 0 -2.4202 5.9456 9.5208 H 0 0 0 0 0 0 -3.9771 7.6268 10.0696 H 0 0 0 0 0 0 -2.6882 8.1792 8.9704 H 0 0 0 0 0 0 -4.2192 9.0395 9.0510 H 0 0 0 0 0 0 -6.7479 6.2808 7.6001 H 0 0 0 0 0 0 -6.1610 7.4766 6.4204 H 0 0 0 0 0 0 -7.4113 6.3298 5.9722 H 0 0 0 0 0 0 -2.1862 2.5175 4.5016 N 0 3 0 0 0 0 -2.2421 3.3721 5.0468 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 4 1 0 0 0 2 3 1 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 57 1 0 0 0 8 9 1 0 0 0 8 15 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 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 57 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 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 49 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC00593205 > -27.9593 > 9.66116e-05 > 1 > ZINC00593205-16 $$$$ ZINC00594089 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.0020 16.3457 4.4883 C 0 0 0 0 0 0 1.8534 14.8563 4.1427 C 0 0 0 0 0 0 1.1230 14.0775 5.2470 C 0 0 0 0 0 0 0.9758 14.6601 2.5340 S 0 0 0 0 0 0 0.9789 15.9444 1.8241 O 0 0 0 0 0 0 -0.2710 13.9146 2.7500 O 0 0 0 0 0 0 2.0483 13.6443 1.6769 N 0 0 1 0 0 0 1.8625 12.1903 1.6517 C 0 0 0 0 0 0 1.2563 11.7140 0.3142 C 0 0 2 0 0 0 1.9242 12.0384 -0.4851 H 0 0 0 0 0 0 -0.1261 12.3208 0.0187 C 0 0 0 0 0 0 1.1991 10.1927 0.2662 C 0 0 0 0 0 0 1.9867 9.4807 -0.6618 C 0 0 0 0 0 0 1.9375 8.0738 -0.7041 C 0 0 0 0 0 0 1.1031 7.3478 0.1745 C 0 0 0 0 0 0 0.3172 8.0695 1.1000 C 0 0 0 0 0 0 0.3627 9.4760 1.1480 C 0 0 0 0 0 0 1.0527 5.8743 0.1260 C 0 0 0 0 0 0 2.2363 5.1145 -0.0184 C 0 0 0 0 0 0 2.1969 3.7071 -0.0638 C 0 0 0 0 0 0 0.9615 3.0394 0.0277 C 0 0 0 0 0 0 -0.2287 3.7826 0.1797 C 0 0 0 0 0 0 -0.1798 5.1899 0.2276 C 0 0 0 0 0 0 -1.5426 3.0346 0.3219 C 0 0 0 0 0 0 -1.5167 1.6885 -0.4273 C 0 0 0 0 0 0 -0.2142 0.9162 -0.1878 C 0 0 0 0 0 0 -0.2094 -0.3103 -0.1800 O 0 0 0 0 0 0 0.9105 1.6253 -0.0204 N 0 0 0 0 0 0 1.0268 16.8285 4.5633 H 0 0 0 0 0 0 2.5220 16.4863 5.4357 H 0 0 0 0 0 0 2.5688 16.8716 3.7191 H 0 0 0 0 0 0 2.8472 14.4339 4.0044 H 0 0 0 0 0 0 1.0391 13.0218 4.9867 H 0 0 0 0 0 0 1.6497 14.1448 6.1987 H 0 0 0 0 0 0 0.1118 14.4593 5.3938 H 0 0 0 0 0 0 2.3842 14.0803 0.8199 H 0 0 0 0 0 0 1.2467 11.8812 2.4976 H 0 0 0 0 0 0 2.8359 11.7203 1.7949 H 0 0 0 0 0 0 -0.0820 13.4078 -0.0472 H 0 0 0 0 0 0 -0.5175 11.9552 -0.9307 H 0 0 0 0 0 0 -0.8506 12.0715 0.7941 H 0 0 0 0 0 0 2.6317 10.0067 -1.3506 H 0 0 0 0 0 0 2.5410 7.5483 -1.4297 H 0 0 0 0 0 0 -0.3247 7.5412 1.7896 H 0 0 0 0 0 0 -0.2498 10.0014 1.8668 H 0 0 0 0 0 0 3.1909 5.6154 -0.0856 H 0 0 0 0 0 0 3.1171 3.1521 -0.1737 H 0 0 0 0 0 0 -1.0959 5.7514 0.3391 H 0 0 0 0 0 0 -1.7278 2.8654 1.3833 H 0 0 0 0 0 0 -2.3617 3.6504 -0.0502 H 0 0 0 0 0 0 -1.5915 1.8646 -1.5006 H 0 0 0 0 0 0 -2.3729 1.0744 -0.1474 H 0 0 0 0 0 0 1.7694 1.1056 0.0651 H 0 0 0 0 0 0 1 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 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 36 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 11 39 1 0 0 0 11 40 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 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 53 1 0 0 0 M END > ZINC00594089 > 9_R_8_12_11_10 > -52.6459 > 9.65783e-05 > 1 > 7_R_4_8_36 > 9_R_8_12_11_10 > 7_R_4_8_36 > 9_R_8_12_11_10 > ZINC00594089-17 $$$$ ZINC00598228 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 1.5983 -2.3712 5.8516 C 0 0 0 0 0 0 0.4719 -1.6085 5.4447 O 0 0 0 0 0 0 0.3840 -1.2364 4.1213 C 0 0 0 0 0 0 -0.7347 -0.4659 3.7485 C 0 0 0 0 0 0 -0.9067 -0.0377 2.4185 C 0 0 0 0 0 0 0.0458 -0.3764 1.4351 C 0 0 0 0 0 0 1.1664 -1.1504 1.7991 C 0 0 0 0 0 0 1.3378 -1.5768 3.1304 C 0 0 0 0 0 0 -0.1318 0.0887 -0.0024 C 0 0 0 0 0 0 -0.0940 1.5440 -0.0982 N 0 0 0 0 0 0 1.0238 2.3780 -0.1008 C 0 0 0 0 0 0 0.5804 3.6520 -0.1532 C 0 0 0 0 0 0 -0.8082 3.6931 -0.2199 N 0 0 0 0 0 0 -1.1347 2.4060 -0.1808 C 0 0 0 0 0 0 -2.4419 1.9682 -0.2153 N 0 0 0 0 0 0 1.5270 4.7037 -0.1271 N 0 0 0 0 0 0 2.8692 4.4343 -0.0262 C 0 0 0 0 0 0 3.6826 5.3610 0.0394 O 0 0 0 0 0 0 3.2831 3.1161 -0.0022 N 0 0 0 0 0 0 2.4426 2.0404 -0.0453 C 0 0 0 0 0 0 2.8150 0.8649 -0.0506 O 0 0 0 0 0 0 4.7317 2.8352 0.1068 C 0 0 0 0 0 0 5.2250 2.6033 1.5244 C 0 0 0 0 0 0 5.6638 3.7586 2.3924 C 0 0 0 0 0 0 6.6853 2.7772 1.8671 C 0 0 0 0 0 0 1.0320 6.0854 -0.1570 C 0 0 0 0 0 0 0.9113 6.7411 1.2060 C 0 0 0 0 0 0 -0.3298 6.5550 2.0456 C 0 0 0 0 0 0 -0.0333 7.8991 1.4220 C 0 0 0 0 0 0 1.6394 -3.3296 5.3322 H 0 0 0 0 0 0 2.5293 -1.8280 5.6839 H 0 0 0 0 0 0 1.5258 -2.5783 6.9192 H 0 0 0 0 0 0 -1.4671 -0.1985 4.4962 H 0 0 0 0 0 0 -1.7706 0.5587 2.1636 H 0 0 0 0 0 0 1.9100 -1.4129 1.0597 H 0 0 0 0 0 0 2.2130 -2.1625 3.3650 H 0 0 0 0 0 0 -1.0823 -0.2819 -0.3853 H 0 0 0 0 0 0 0.6358 -0.3348 -0.6501 H 0 0 0 0 0 0 -2.7003 0.9960 -0.1618 H 0 0 0 0 0 0 -3.1894 2.6452 -0.2623 H 0 0 0 0 0 0 4.9950 1.9567 -0.4855 H 0 0 0 0 0 0 5.3276 3.6290 -0.3477 H 0 0 0 0 0 0 4.7226 1.7833 2.0358 H 0 0 0 0 0 0 5.6538 4.7557 1.9553 H 0 0 0 0 0 0 5.4173 3.7131 3.4514 H 0 0 0 0 0 0 7.1221 2.0773 2.5768 H 0 0 0 0 0 0 7.3559 3.1245 1.0833 H 0 0 0 0 0 0 1.6863 6.7017 -0.7762 H 0 0 0 0 0 0 0.0624 6.1223 -0.6556 H 0 0 0 0 0 0 1.8531 6.7990 1.7499 H 0 0 0 0 0 0 -1.1442 5.9704 1.6209 H 0 0 0 0 0 0 -0.1976 6.4558 3.1211 H 0 0 0 0 0 0 0.2958 8.6992 2.0822 H 0 0 0 0 0 0 -0.6559 8.2117 0.5858 H 0 0 0 0 0 0 1 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 14 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 12 16 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 26 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 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00598228 > 1.62126 > 9.20962e-05 > 1 > ZINC00598228-18 $$$$ ZINC00598228 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 1.7287 -2.2738 5.8149 C 0 0 0 0 0 0 0.6280 -1.4583 5.4384 O 0 0 0 0 0 0 0.4861 -1.1298 4.1090 C 0 0 0 0 0 0 -0.6612 -0.3938 3.7553 C 0 0 0 0 0 0 -0.8894 -0.0081 2.4210 C 0 0 0 0 0 0 0.0381 -0.3510 1.4154 C 0 0 0 0 0 0 1.1852 -1.0949 1.7598 C 0 0 0 0 0 0 1.4110 -1.4808 3.0953 C 0 0 0 0 0 0 -0.1901 0.0860 -0.0209 C 0 0 0 0 0 0 -0.1198 1.5561 -0.1226 N 0 0 0 0 0 0 1.0010 2.3511 -0.1264 C 0 0 0 0 0 0 0.6093 3.6368 -0.1433 C 0 0 0 0 0 0 -1.1895 2.3775 -0.1666 C 0 0 0 0 0 0 -2.4661 2.0016 -0.1795 N 0 0 0 0 0 0 1.5490 4.6907 -0.1018 N 0 0 0 0 0 0 2.8858 4.4090 0.0191 C 0 0 0 0 0 0 3.6890 5.3314 0.1427 O 0 0 0 0 0 0 3.2931 3.0918 -0.0006 N 0 0 0 0 0 0 2.4547 2.0180 -0.0928 C 0 0 0 0 0 0 2.8196 0.8448 -0.1536 O 0 0 0 0 0 0 4.7400 2.8042 0.1185 C 0 0 0 0 0 0 5.2118 2.5124 1.5327 C 0 0 0 0 0 0 5.6286 3.6293 2.4604 C 0 0 0 0 0 0 6.6653 2.6820 1.9040 C 0 0 0 0 0 0 1.0717 6.0812 -0.1053 C 0 0 0 0 0 0 0.8162 6.6584 1.2744 C 0 0 0 0 0 0 -0.5378 6.5534 1.9396 C 0 0 0 0 0 0 -0.0410 7.8898 1.4418 C 0 0 0 0 0 0 1.7091 -3.2345 5.2986 H 0 0 0 0 0 0 2.6793 -1.7764 5.6182 H 0 0 0 0 0 0 1.6781 -2.4747 6.8851 H 0 0 0 0 0 0 -1.3751 -0.1307 4.5228 H 0 0 0 0 0 0 -1.7828 0.5488 2.1828 H 0 0 0 0 0 0 1.9058 -1.3745 1.0038 H 0 0 0 0 0 0 2.3027 -2.0476 3.3171 H 0 0 0 0 0 0 -1.1614 -0.2685 -0.3678 H 0 0 0 0 0 0 0.5539 -0.3501 -0.6893 H 0 0 0 0 0 0 -2.7436 1.0266 -0.1600 H 0 0 0 0 0 0 -3.2553 2.6350 -0.2079 H 0 0 0 0 0 0 5.0149 1.9506 -0.5051 H 0 0 0 0 0 0 5.3462 3.6147 -0.2919 H 0 0 0 0 0 0 4.7166 1.6606 1.9974 H 0 0 0 0 0 0 5.6306 4.6477 2.0752 H 0 0 0 0 0 0 5.3797 3.5325 3.5157 H 0 0 0 0 0 0 7.0998 1.9550 2.5881 H 0 0 0 0 0 0 7.3464 3.0726 1.1498 H 0 0 0 0 0 0 1.7891 6.7312 -0.6128 H 0 0 0 0 0 0 0.1644 6.1672 -0.7041 H 0 0 0 0 0 0 1.6834 6.6157 1.9332 H 0 0 0 0 0 0 -1.3664 6.1097 1.3937 H 0 0 0 0 0 0 -0.5604 6.4044 3.0184 H 0 0 0 0 0 0 0.2696 8.6204 2.1875 H 0 0 0 0 0 0 -0.5167 8.3088 0.5566 H 0 0 0 0 0 0 -0.7608 3.6526 -0.1766 N 0 3 0 0 0 0 -1.3545 4.4715 -0.1845 H 0 0 0 0 0 0 1 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 13 1 0 0 0 10 11 1 0 0 0 11 19 1 0 0 0 11 12 2 0 0 0 12 15 1 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 54 2 0 0 0 14 38 1 0 0 0 14 39 1 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 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 24 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 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00598228 > 29.7378 > 9.73571e-05 > 1 > ZINC00598228-19 $$$$ ZINC00598589 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.3856 -2.5968 3.6945 C 0 0 0 0 0 0 -3.0326 -2.3686 4.3918 C 0 0 2 0 0 0 -2.6003 -3.3473 4.6049 H 0 0 0 0 0 0 -3.0568 -1.4730 5.6776 C 0 0 1 0 0 0 -2.6255 -0.1526 5.0801 C 0 0 0 0 0 0 -2.6782 1.1492 5.6248 C 0 0 0 0 0 0 -2.2203 2.2201 4.8354 C 0 0 0 0 0 0 -1.7052 2.0034 3.5324 C 0 0 0 0 0 0 -1.6543 0.6889 2.9909 C 0 0 0 0 0 0 -2.1376 -0.3708 3.7955 C 0 0 0 0 0 0 -2.2016 -1.6906 3.4459 O 0 0 0 0 0 0 -1.1184 0.4501 1.6128 C 0 0 0 0 0 0 -1.0361 -0.6737 1.1176 O 0 0 0 0 0 0 -0.6728 1.6464 0.8482 C 0 0 0 0 0 0 -0.7211 2.8925 1.3800 C 0 0 0 0 0 0 -1.2232 3.1706 2.7483 C 0 0 0 0 0 0 -1.2231 4.3122 3.2083 O 0 0 0 0 0 0 -0.2911 3.9777 0.6589 O 0 0 0 0 0 0 1.1039 4.2228 0.7732 C 0 0 0 0 0 0 -0.1729 1.3663 -0.5661 C 0 0 0 0 0 0 -3.1458 1.4138 6.8786 O 0 0 0 0 0 0 -4.4481 -1.4115 6.3543 C 0 0 0 0 0 0 -1.9912 -2.0219 6.6638 C 0 0 0 0 0 0 -1.7977 -1.1816 7.9107 C 0 0 0 0 0 0 -2.2228 -1.5248 9.1398 C 0 0 0 0 0 0 -2.0861 -0.6778 10.3959 C 0 0 0 0 0 0 -3.4605 -0.4730 11.0459 C 0 0 0 0 0 0 -1.0933 -1.3244 11.3694 C 0 0 0 0 0 0 -1.5935 0.6037 10.0694 O 0 0 0 0 0 0 -4.2467 -3.1648 2.7746 H 0 0 0 0 0 0 -5.0747 -3.1607 4.3226 H 0 0 0 0 0 0 -4.8592 -1.6527 3.4243 H 0 0 0 0 0 0 -2.2588 3.2209 5.2446 H 0 0 0 0 0 0 1.3753 4.4810 1.7979 H 0 0 0 0 0 0 1.6968 3.3612 0.4633 H 0 0 0 0 0 0 1.3783 5.0632 0.1356 H 0 0 0 0 0 0 0.7345 0.7625 -0.5336 H 0 0 0 0 0 0 0.0452 2.2802 -1.1175 H 0 0 0 0 0 0 -0.9253 0.8154 -1.1321 H 0 0 0 0 0 0 -3.0636 0.6858 7.4796 H 0 0 0 0 0 0 -5.2021 -0.9872 5.6912 H 0 0 0 0 0 0 -4.7832 -2.4053 6.6512 H 0 0 0 0 0 0 -4.4482 -0.7970 7.2527 H 0 0 0 0 0 0 -2.2666 -3.0331 6.9666 H 0 0 0 0 0 0 -1.0246 -2.1093 6.1647 H 0 0 0 0 0 0 -1.2801 -0.2431 7.7661 H 0 0 0 0 0 0 -2.7235 -2.4736 9.2715 H 0 0 0 0 0 0 -3.9073 -1.4253 11.3339 H 0 0 0 0 0 0 -3.3960 0.1406 11.9451 H 0 0 0 0 0 0 -4.1532 0.0186 10.3608 H 0 0 0 0 0 0 -0.1078 -1.4316 10.9135 H 0 0 0 0 0 0 -0.9740 -0.7345 12.2787 H 0 0 0 0 0 0 -1.4244 -2.3200 11.6673 H 0 0 0 0 0 0 -1.5093 1.1189 10.8581 H 0 0 0 0 0 0 1 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 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 21 1 0 0 0 7 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 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 20 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 19 34 1 0 0 0 19 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 40 1 0 0 0 22 41 1 0 0 0 22 42 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 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 26 28 1 0 0 0 26 29 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00598589 > 2_R_11_4_1_3 > 4_S_2_5_23_22 > 17.9816 > 8.75319e-05 > 1 > 2_R_11_4_1_3 > 4_S_2_5_23_22 > 2_R_11_4_1_3 > 4_S_2_5_23_22 > ZINC00598589-20 $$$$ ZINC00599752 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -1.5223 8.3236 -1.3343 C 0 0 0 0 0 0 -0.1107 7.8509 -0.9165 C 0 0 0 0 0 0 0.4655 8.8114 0.1633 C 0 0 0 0 0 0 0.1254 8.4489 1.6161 C 0 0 1 0 0 0 0.5721 7.0083 1.8899 C 0 0 0 0 0 0 0.1497 6.0051 0.8250 C 0 0 0 0 0 0 -0.1821 6.3857 -0.4417 C 0 0 0 0 0 0 -0.5779 5.3875 -1.4300 C 0 0 0 0 0 0 0.2175 4.3815 -1.8411 C 0 0 0 0 0 0 -0.1538 3.3069 -2.8483 C 0 0 2 0 0 0 -0.0220 2.3483 -2.3445 H 0 0 0 0 0 0 0.7763 3.3583 -4.0662 C 0 0 0 0 0 0 0.4019 2.2428 -5.0409 C 0 0 2 0 0 0 0.9901 2.3635 -5.9516 H 0 0 0 0 0 0 -1.0916 2.3132 -5.4026 C 0 0 0 0 0 0 -2.0536 2.7113 -4.2683 C 0 0 0 0 0 0 -3.2587 2.5069 -4.3920 O 0 0 0 0 0 0 -1.5277 3.3966 -3.2228 O 0 0 0 0 0 0 0.7488 0.9856 -4.4854 O 0 0 0 0 0 0 0.0434 4.6053 1.2855 C 0 0 0 0 0 0 1.1889 3.9389 1.7609 C 0 0 0 0 0 0 1.0972 2.6062 2.2068 C 0 0 0 0 0 0 -0.1395 1.9164 2.1945 C 0 0 0 0 0 0 -1.2852 2.6051 1.7277 C 0 0 0 0 0 0 -1.1976 3.9379 1.2824 C 0 0 0 0 0 0 -0.2238 0.6286 2.6206 N 0 0 0 0 0 0 0.9485 -0.2223 2.8109 C 0 0 0 0 0 0 -1.4968 -0.0289 2.9073 C 0 0 0 0 0 0 0.7848 9.4268 2.6000 C 0 0 0 0 0 0 -1.2665 8.5650 1.8271 O 0 0 0 0 0 0 0.8070 7.9494 -2.1565 C 0 0 0 0 0 0 -1.5255 9.3764 -1.6169 H 0 0 0 0 0 0 -1.9041 7.7649 -2.1887 H 0 0 0 0 0 0 -2.2436 8.2024 -0.5264 H 0 0 0 0 0 0 0.1685 9.8400 -0.0466 H 0 0 0 0 0 0 1.5539 8.8109 0.0851 H 0 0 0 0 0 0 0.1628 6.6888 2.8494 H 0 0 0 0 0 0 1.6565 6.9481 1.9879 H 0 0 0 0 0 0 -1.5738 5.4634 -1.8411 H 0 0 0 0 0 0 1.2124 4.3019 -1.4275 H 0 0 0 0 0 0 0.6857 4.3289 -4.5563 H 0 0 0 0 0 0 1.8182 3.2592 -3.7586 H 0 0 0 0 0 0 -1.2249 3.0679 -6.1777 H 0 0 0 0 0 0 -1.4285 1.3733 -5.8392 H 0 0 0 0 0 0 0.6235 0.3057 -5.1329 H 0 0 0 0 0 0 2.1431 4.4438 1.7784 H 0 0 0 0 0 0 1.9951 2.1284 2.5661 H 0 0 0 0 0 0 -2.2491 2.1221 1.6903 H 0 0 0 0 0 0 -2.0833 4.4438 0.9265 H 0 0 0 0 0 0 1.6501 -0.1055 1.9837 H 0 0 0 0 0 0 1.4614 0.0369 3.7379 H 0 0 0 0 0 0 0.6851 -1.2797 2.8565 H 0 0 0 0 0 0 -2.0008 -0.3042 1.9799 H 0 0 0 0 0 0 -1.3668 -0.9344 3.5012 H 0 0 0 0 0 0 -2.1549 0.6311 3.4742 H 0 0 0 0 0 0 1.8706 9.4169 2.4996 H 0 0 0 0 0 0 0.4510 10.4502 2.4231 H 0 0 0 0 0 0 0.5504 9.1776 3.6353 H 0 0 0 0 0 0 -1.4839 8.1943 2.6684 H 0 0 0 0 0 0 1.8043 7.5621 -1.9446 H 0 0 0 0 0 0 0.4137 7.3850 -3.0026 H 0 0 0 0 0 0 0.9176 8.9830 -2.4862 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 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 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 20 1 0 0 0 7 8 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 10 18 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 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 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 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 26 1 0 0 0 24 25 1 0 0 0 24 48 1 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 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 M END > ZINC00599752 > 4_S_30_3_5_29 > 10_S_18_9_12_11 > 13_R_19_15_12_14 > 29.6473 > 7.78238e-05 > 1 > 4_S_30_3_5_29 > 10_S_18_9_12_11 > 13_R_19_15_12_14 > 4_S_30_3_5_29 > 10_S_18_9_12_11 > 13_R_19_15_12_14 > ZINC00599752-21 $$$$ ZINC00600838 3D Structure written by MMmdl. 68 72 0 0 1 0 999 V2000 1.1304 0.4827 4.1761 C 0 0 0 0 0 0 -0.3226 0.5221 4.7374 C 0 0 1 0 0 0 -0.4250 -0.4096 5.9611 C 0 0 0 0 0 0 0.3752 0.0669 7.2074 C 0 0 2 0 0 0 -0.1435 -0.4623 8.0013 H 0 0 0 0 0 0 0.2526 1.5773 7.5312 C 0 0 0 0 0 0 0.2731 2.0648 8.8068 C 0 0 0 0 0 0 0.4627 1.1870 10.0486 C 0 0 0 0 0 0 -0.4015 1.6713 11.2228 C 0 0 0 0 0 0 -0.2302 3.1707 11.4515 C 0 0 0 0 0 0 -0.3204 3.6224 12.5898 O 0 0 0 0 0 0 0.0154 4.0206 10.2759 C 0 0 0 0 0 0 0.2244 3.5123 9.0403 C 0 0 0 0 0 0 0.4549 4.4581 7.8822 C 0 0 0 0 0 0 -0.2968 3.9417 6.6633 C 0 0 0 0 0 0 0.1622 2.5160 6.3019 C 0 0 2 0 0 0 1.1748 2.6133 5.9149 H 0 0 0 0 0 0 -0.7420 1.9222 5.2060 C 0 0 1 0 0 0 -1.7327 1.8446 5.6598 H 0 0 0 0 0 0 -0.9400 2.7063 3.9052 C 0 0 0 0 0 0 -1.4022 1.6497 2.8814 C 0 0 0 0 0 0 -1.3723 0.2739 3.5992 C 0 0 1 0 0 0 -1.0429 -0.9196 2.6551 C 0 0 0 0 0 0 -1.8315 -0.8666 1.4721 O 0 0 0 0 0 0 -1.5945 -1.9621 0.6049 C 0 0 0 0 0 0 -2.6234 0.0662 4.2759 O 0 0 0 0 0 0 -3.7680 -0.3039 3.5152 C 0 0 0 0 0 0 1.7982 -0.4967 7.2761 C 0 0 0 0 0 0 1.9827 -1.8940 7.3539 C 0 0 0 0 0 0 3.2765 -2.4451 7.4269 C 0 0 0 0 0 0 4.4155 -1.6098 7.4297 C 0 0 0 0 0 0 4.2314 -0.2124 7.3612 C 0 0 0 0 0 0 2.9380 0.3403 7.2881 C 0 0 0 0 0 0 5.7835 -2.1690 7.5046 C 0 0 0 0 0 0 6.0588 -3.4060 7.5657 N 0 0 0 0 0 0 7.4795 -3.5440 7.6248 O 0 0 0 0 0 0 1.2418 1.0528 3.2546 H 0 0 0 0 0 0 1.8690 0.8745 4.8678 H 0 0 0 0 0 0 1.4452 -0.5398 3.9685 H 0 0 0 0 0 0 -1.4683 -0.4587 6.2738 H 0 0 0 0 0 0 -0.1716 -1.4332 5.6871 H 0 0 0 0 0 0 1.5169 1.2310 10.3262 H 0 0 0 0 0 0 0.2463 0.1352 9.8956 H 0 0 0 0 0 0 -0.1422 1.1353 12.1359 H 0 0 0 0 0 0 -1.4548 1.4759 11.0224 H 0 0 0 0 0 0 0.0058 5.0876 10.4396 H 0 0 0 0 0 0 1.5247 4.5203 7.6780 H 0 0 0 0 0 0 0.1157 5.4654 8.1282 H 0 0 0 0 0 0 -0.1412 4.6165 5.8208 H 0 0 0 0 0 0 -1.3682 3.9483 6.8711 H 0 0 0 0 0 0 -1.6747 3.5029 4.0251 H 0 0 0 0 0 0 -0.0048 3.1638 3.5809 H 0 0 0 0 0 0 -0.7167 1.6467 2.0334 H 0 0 0 0 0 0 -2.3825 1.8907 2.4749 H 0 0 0 0 0 0 -1.1885 -1.8635 3.1826 H 0 0 0 0 0 0 -0.0045 -0.8932 2.3297 H 0 0 0 0 0 0 -1.8330 -2.9090 1.0912 H 0 0 0 0 0 0 -0.5552 -1.9894 0.2749 H 0 0 0 0 0 0 -2.2249 -1.8714 -0.2797 H 0 0 0 0 0 0 -4.6479 -0.2605 4.1566 H 0 0 0 0 0 0 -3.9472 0.3578 2.6689 H 0 0 0 0 0 0 -3.6905 -1.3279 3.1498 H 0 0 0 0 0 0 1.1281 -2.5550 7.3594 H 0 0 0 0 0 0 3.3926 -3.5184 7.4831 H 0 0 0 0 0 0 5.0864 0.4484 7.3648 H 0 0 0 0 0 0 2.8384 1.4142 7.2369 H 0 0 0 0 0 0 6.5904 -1.4293 7.5045 H 0 0 0 0 0 0 7.5882 -4.4836 7.6768 H 0 0 0 0 0 0 1 2 1 0 0 0 1 37 1 0 0 0 1 38 1 0 0 0 1 39 1 0 0 0 2 18 1 0 0 0 2 22 1 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 28 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 13 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 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 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 25 1 0 0 0 25 57 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 27 1 0 0 0 27 60 1 0 0 0 27 61 1 0 0 0 27 62 1 0 0 0 28 33 2 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 63 1 0 0 0 30 31 1 0 0 0 30 64 1 0 0 0 31 32 2 0 0 0 31 34 1 0 0 0 32 33 1 0 0 0 32 65 1 0 0 0 33 66 1 0 0 0 34 35 2 0 0 0 34 67 1 0 0 0 35 36 1 0 0 0 36 68 1 0 0 0 M END > ZINC00600838 > 2_R_22_18_3_1 > 4_S_6_28_3_5 > 16_R_6_18_15_17 > 18_R_2_16_20_19 > 22_S_26_23_2_21 > 74.4478 > 9.72887e-05 > 1 > 2_R_22_18_3_1 > 4_S_6_28_3_5 > 16_R_6_18_15_17 > 18_R_2_16_20_19 > 22_S_26_23_2_21 > 2_R_22_18_3_1 > 4_S_6_28_3_5 > 16_R_6_18_15_17 > 18_R_2_16_20_19 > 22_S_26_23_2_21 > ZINC00600838-22 $$$$ ZINC00605280 3D Structure written by MMmdl. 52 56 0 0 1 0 999 V2000 1.1538 -1.2107 1.7211 C 0 0 0 0 0 0 1.3215 -1.6615 3.0451 C 0 0 0 0 0 0 0.3766 -1.3332 4.0447 C 0 0 0 0 0 0 -0.7409 -0.5427 3.6887 C 0 0 0 0 0 0 -0.9098 -0.0902 2.3653 C 0 0 0 0 0 0 0.0388 -0.4202 1.3746 C 0 0 0 0 0 0 -0.1369 0.0727 -0.0545 C 0 0 0 0 0 0 -0.0991 1.5297 -0.1230 N 0 0 0 0 0 0 1.0187 2.3636 -0.1069 C 0 0 0 0 0 0 0.5757 3.6385 -0.1397 C 0 0 0 0 0 0 -0.8128 3.6804 -0.2069 N 0 0 0 0 0 0 -1.1396 2.3931 -0.1930 C 0 0 0 0 0 0 -2.4468 1.9564 -0.2386 N 0 0 0 0 0 0 1.5225 4.6893 -0.0956 N 0 0 0 0 0 0 2.8649 4.4182 -0.0009 C 0 0 0 0 0 0 3.6787 5.3434 0.0767 O 0 0 0 0 0 0 3.2781 3.0995 0.0053 N 0 0 0 0 0 0 2.4370 2.0250 -0.0512 C 0 0 0 0 0 0 2.8072 0.8489 -0.0642 O 0 0 0 0 0 0 4.7264 2.8162 0.1108 C 0 0 0 0 0 0 5.2200 2.5661 1.5253 C 0 0 0 0 0 0 5.6579 3.7100 2.4086 C 0 0 0 0 0 0 6.6802 2.7368 1.8699 C 0 0 0 0 0 0 1.0278 6.0715 -0.1029 C 0 0 0 0 0 0 0.9081 6.7049 1.2706 C 0 0 0 0 0 0 -0.3326 6.5057 2.1077 C 0 0 0 0 0 0 -0.0360 7.8596 1.5056 C 0 0 0 0 0 0 0.5539 -1.8053 5.4335 N 0 3 0 0 0 0 -0.2951 -1.4952 6.2634 O 0 0 0 0 0 0 1.5410 -2.4866 5.6927 O 0 5 0 0 0 0 1.8945 -1.4662 0.9758 H 0 0 0 0 0 0 2.1852 -2.2615 3.2940 H 0 0 0 0 0 0 -1.4744 -0.2778 4.4369 H 0 0 0 0 0 0 -1.7685 0.5187 2.1197 H 0 0 0 0 0 0 -1.0867 -0.2905 -0.4461 H 0 0 0 0 0 0 0.6316 -0.3379 -0.7094 H 0 0 0 0 0 0 -2.7064 0.9832 -0.2489 H 0 0 0 0 0 0 -3.1919 2.6350 -0.3029 H 0 0 0 0 0 0 4.9890 1.9450 -0.4926 H 0 0 0 0 0 0 5.3229 3.6153 -0.3336 H 0 0 0 0 0 0 4.7192 1.7383 2.0256 H 0 0 0 0 0 0 5.6475 4.7130 1.9850 H 0 0 0 0 0 0 5.4128 3.6502 3.4672 H 0 0 0 0 0 0 7.1181 2.0280 2.5701 H 0 0 0 0 0 0 7.3504 3.0953 1.0908 H 0 0 0 0 0 0 1.6819 6.6977 -0.7124 H 0 0 0 0 0 0 0.0580 6.1169 -0.6004 H 0 0 0 0 0 0 1.8503 6.7543 1.8146 H 0 0 0 0 0 0 -1.1478 5.9288 1.6742 H 0 0 0 0 0 0 -0.2002 6.3899 3.1815 H 0 0 0 0 0 0 0.2937 8.6490 2.1783 H 0 0 0 0 0 0 -0.6589 8.1859 0.6749 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 28 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 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 18 1 0 0 0 9 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 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 24 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 21 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 23 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 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 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 > ZINC00605280 > 9.53472 > 0.000117609 > 1 > ZINC00605280-23 $$$$ ZINC00605280 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.1823 -1.1465 1.7021 C 0 0 0 0 0 0 1.3850 -1.5839 3.0258 C 0 0 0 0 0 0 0.4374 -1.2957 4.0349 C 0 0 0 0 0 0 -0.7210 -0.5623 3.6871 C 0 0 0 0 0 0 -0.9252 -0.1225 2.3642 C 0 0 0 0 0 0 0.0295 -0.4077 1.3654 C 0 0 0 0 0 0 -0.1812 0.0753 -0.0598 C 0 0 0 0 0 0 -0.1129 1.5482 -0.1246 N 0 0 0 0 0 0 1.0060 2.3467 -0.1175 C 0 0 0 0 0 0 0.6113 3.6317 -0.1207 C 0 0 0 0 0 0 -1.1845 2.3682 -0.1571 C 0 0 0 0 0 0 -2.4602 1.9897 -0.1771 N 0 0 0 0 0 0 1.5487 4.6876 -0.0751 N 0 0 0 0 0 0 2.8875 4.4084 0.0296 C 0 0 0 0 0 0 3.6897 5.3318 0.1511 O 0 0 0 0 0 0 3.2975 3.0923 -0.0018 N 0 0 0 0 0 0 2.4606 2.0172 -0.0917 C 0 0 0 0 0 0 2.8262 0.8443 -0.1522 O 0 0 0 0 0 0 4.7460 2.8073 0.1027 C 0 0 0 0 0 0 5.2323 2.5106 1.5109 C 0 0 0 0 0 0 5.6543 3.6245 2.4400 C 0 0 0 0 0 0 6.6887 2.6836 1.8687 C 0 0 0 0 0 0 1.0682 6.0770 -0.0623 C 0 0 0 0 0 0 0.8242 6.6415 1.3246 C 0 0 0 0 0 0 -0.5221 6.5237 2.0032 C 0 0 0 0 0 0 -0.0379 7.8668 1.5110 C 0 0 0 0 0 0 0.6537 -1.7482 5.4250 N 0 3 0 0 0 0 -0.1926 -1.4559 6.2633 O 0 0 0 0 0 0 1.6747 -2.3798 5.6745 O 0 5 0 0 0 0 1.9228 -1.3850 0.9506 H 0 0 0 0 0 0 2.2749 -2.1487 3.2676 H 0 0 0 0 0 0 -1.4614 -0.3397 4.4429 H 0 0 0 0 0 0 -1.8228 0.4293 2.1275 H 0 0 0 0 0 0 -1.1469 -0.2708 -0.4303 H 0 0 0 0 0 0 0.5705 -0.3419 -0.7317 H 0 0 0 0 0 0 -2.7371 1.0146 -0.1863 H 0 0 0 0 0 0 -3.2502 2.6226 -0.2058 H 0 0 0 0 0 0 5.0168 1.9569 -0.5271 H 0 0 0 0 0 0 5.3464 3.6209 -0.3102 H 0 0 0 0 0 0 4.7455 1.6543 1.9762 H 0 0 0 0 0 0 5.6497 4.6448 2.0599 H 0 0 0 0 0 0 5.4173 3.5218 3.4975 H 0 0 0 0 0 0 7.1327 1.9549 2.5450 H 0 0 0 0 0 0 7.3611 3.0804 1.1099 H 0 0 0 0 0 0 1.7791 6.7332 -0.5707 H 0 0 0 0 0 0 0.1552 6.1663 -0.6518 H 0 0 0 0 0 0 1.6986 6.5986 1.9738 H 0 0 0 0 0 0 -1.3541 6.0799 1.4626 H 0 0 0 0 0 0 -0.5328 6.3667 3.0810 H 0 0 0 0 0 0 0.2767 8.5931 2.2593 H 0 0 0 0 0 0 -0.5251 8.2904 0.6343 H 0 0 0 0 0 0 -0.7588 3.6445 -0.1510 N 0 3 0 0 0 0 -1.3543 4.4624 -0.1517 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 27 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 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 17 1 0 0 0 9 10 2 0 0 0 10 13 1 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 52 2 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 13 14 1 0 0 0 13 23 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 38 1 0 0 0 19 39 1 0 0 0 20 22 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 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 26 1 0 0 0 24 25 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 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 52 53 1 0 0 0 M CHG 3 27 1 29 -1 52 1 M END > ZINC00605280 > 40.4174 > 8.14012e-05 > 1 > ZINC00605280-24 $$$$ ZINC00607394 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 3.9541 3.8256 0.5385 C 0 0 0 0 0 0 2.5043 3.9490 1.0318 C 0 0 0 0 0 0 2.1395 5.4208 1.3057 C 0 0 0 0 0 0 1.5438 3.2141 0.0942 C 0 0 0 0 0 0 1.4537 1.7753 0.2602 C 0 0 0 0 0 0 0.4025 0.9742 0.0265 C 0 0 0 0 0 0 -0.9293 1.3270 -0.4524 C 0 0 0 0 0 0 -1.1514 2.3554 -1.3102 C 0 0 0 0 0 0 -0.1681 3.3585 -1.7669 C 0 0 0 0 0 0 -0.3055 3.8587 -2.8845 O 0 0 0 0 0 0 0.8615 3.8867 -0.8583 C 0 0 0 0 0 0 -2.3565 2.5570 -1.8637 O 0 0 0 0 0 0 -2.1238 0.4662 0.0050 C 0 0 0 0 0 0 -1.9966 -0.1328 1.4262 C 0 0 0 0 0 0 -2.1534 0.8767 2.5170 C 0 0 0 0 0 0 -3.1732 1.1872 3.3730 C 0 0 0 0 0 0 -2.7100 2.2681 4.1736 C 0 0 0 0 0 0 -1.4417 2.5381 3.7447 C 0 0 0 0 0 0 -1.0879 1.6977 2.7359 O 0 0 0 0 0 0 -2.5049 -0.5962 -1.0393 C 0 0 0 0 0 0 -1.4206 -1.3496 -1.6536 C 0 0 0 0 0 0 -1.3517 -1.8786 -2.8852 C 0 0 0 0 0 0 -2.3494 -1.8397 -3.9385 C 0 0 0 0 0 0 -3.6777 -1.8239 -3.6912 C 0 0 0 0 0 0 -4.3492 -1.6972 -2.3878 C 0 0 0 0 0 0 -5.4515 -2.2208 -2.2181 O 0 0 0 0 0 0 -3.8126 -0.8182 -1.3281 C 0 0 0 0 0 0 -4.7952 -0.2356 -0.6253 O 0 0 0 0 0 0 -1.8241 -1.8729 -5.3757 C 0 0 0 0 0 0 -1.4613 -3.3061 -5.7940 C 0 0 0 0 0 0 -2.7491 -1.2145 -6.4175 C 0 0 0 0 0 0 4.6487 4.2930 1.2372 H 0 0 0 0 0 0 4.2544 2.7831 0.4312 H 0 0 0 0 0 0 4.0842 4.3080 -0.4309 H 0 0 0 0 0 0 2.4403 3.4341 1.9924 H 0 0 0 0 0 0 1.0958 5.5207 1.6066 H 0 0 0 0 0 0 2.7481 5.8229 2.1162 H 0 0 0 0 0 0 2.3079 6.0580 0.4373 H 0 0 0 0 0 0 2.3523 1.2802 0.5996 H 0 0 0 0 0 0 0.5889 -0.0735 0.2014 H 0 0 0 0 0 0 1.0254 4.9453 -0.9727 H 0 0 0 0 0 0 -2.2146 3.2335 -2.5157 H 0 0 0 0 0 0 -2.9595 1.1625 0.0831 H 0 0 0 0 0 0 -2.7856 -0.8745 1.5556 H 0 0 0 0 0 0 -1.0697 -0.6885 1.5573 H 0 0 0 0 0 0 -4.1364 0.6993 3.4114 H 0 0 0 0 0 0 -3.2392 2.7854 4.9606 H 0 0 0 0 0 0 -0.6878 3.2576 4.0300 H 0 0 0 0 0 0 -0.5649 -1.5414 -1.0251 H 0 0 0 0 0 0 -0.4455 -2.4227 -3.1105 H 0 0 0 0 0 0 -4.3658 -1.8654 -4.5191 H 0 0 0 0 0 0 -5.5937 -0.6462 -0.9370 H 0 0 0 0 0 0 -0.9016 -1.2890 -5.3737 H 0 0 0 0 0 0 -2.3411 -3.9506 -5.8013 H 0 0 0 0 0 0 -1.0278 -3.3261 -6.7945 H 0 0 0 0 0 0 -0.7324 -3.7506 -5.1161 H 0 0 0 0 0 0 -2.2360 -1.1081 -7.3738 H 0 0 0 0 0 0 -3.6481 -1.8024 -6.6045 H 0 0 0 0 0 0 -3.0525 -0.2151 -6.1030 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 13 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 11 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 20 27 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC00607394 > 36.5503 > 9.75717e-05 > 1 > ZINC00607394-25 $$$$ ZINC00607410 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -2.3146 -0.1414 3.8905 C 0 0 0 0 0 0 -1.8024 0.9192 3.0183 N 0 0 0 0 0 0 -2.0010 2.2699 3.3876 C 0 0 0 0 0 0 -1.5257 3.2405 2.5763 C 0 0 0 0 0 0 -0.8069 2.9495 1.3369 C 0 0 0 0 0 0 -0.3771 3.8592 0.6245 O 0 0 0 0 0 0 -0.6666 1.6190 1.0632 N 0 0 0 0 0 0 -1.1407 0.5990 1.8618 C 0 0 0 0 0 0 -0.9760 -0.5836 1.5466 O 0 0 0 0 0 0 0.0425 1.2226 -0.1695 C 0 0 0 0 0 0 -1.8512 4.4664 3.1567 N 0 0 0 0 0 0 -2.4913 4.1215 4.2983 C 0 0 0 0 0 0 -2.6304 2.8123 4.5018 N 0 0 0 0 0 0 -2.9497 5.0884 5.1695 N 0 0 0 0 0 0 -3.8063 5.0128 6.3313 C 0 0 2 0 0 0 -3.5020 4.1188 6.8781 H 0 0 0 0 0 0 -5.2692 4.8083 5.8917 C 0 0 0 0 0 0 -5.6719 5.8184 4.9764 O 0 0 0 0 0 0 -3.6224 6.2010 7.2666 C 0 0 0 0 0 0 -3.7428 7.5231 6.7931 C 0 0 0 0 0 0 -3.5562 8.6099 7.6658 C 0 0 0 0 0 0 -3.2404 8.3929 9.0299 C 0 0 0 0 0 0 -3.1138 7.0692 9.5111 C 0 0 0 0 0 0 -3.3074 5.9815 8.6228 C 0 0 0 0 0 0 -2.8028 6.9167 10.8469 O 0 0 0 0 0 0 -2.6241 5.6045 11.3569 C 0 0 0 0 0 0 -3.0439 9.4123 9.9390 O 0 0 0 0 0 0 -3.1631 10.7530 9.4894 C 0 0 0 0 0 0 -1.5644 5.8083 2.6610 C 0 0 0 0 0 0 -0.1719 6.2674 3.0486 C 0 0 0 0 0 0 0.1249 6.7710 4.4435 C 0 0 0 0 0 0 0.1265 7.7309 3.2778 C 0 0 0 0 0 0 -1.4999 -0.7834 4.2280 H 0 0 0 0 0 0 -2.8140 0.2482 4.7775 H 0 0 0 0 0 0 -3.0336 -0.7617 3.3538 H 0 0 0 0 0 0 0.9152 0.6149 0.0751 H 0 0 0 0 0 0 0.3987 2.0543 -0.7789 H 0 0 0 0 0 0 -0.6107 0.6237 -0.8063 H 0 0 0 0 0 0 -2.8745 6.0341 4.8351 H 0 0 0 0 0 0 -5.3731 3.8384 5.4020 H 0 0 0 0 0 0 -5.9317 4.7989 6.7584 H 0 0 0 0 0 0 -6.5584 5.6361 4.7038 H 0 0 0 0 0 0 -3.9950 7.7086 5.7591 H 0 0 0 0 0 0 -3.6647 9.6042 7.2623 H 0 0 0 0 0 0 -3.2123 4.9629 8.9641 H 0 0 0 0 0 0 -3.5392 5.0168 11.2747 H 0 0 0 0 0 0 -1.8113 5.0855 10.8470 H 0 0 0 0 0 0 -2.3648 5.6632 12.4138 H 0 0 0 0 0 0 -2.4303 10.9803 8.7141 H 0 0 0 0 0 0 -4.1661 10.9598 9.1138 H 0 0 0 0 0 0 -2.9788 11.4286 10.3245 H 0 0 0 0 0 0 -1.6669 5.8276 1.5762 H 0 0 0 0 0 0 -2.3087 6.5071 3.0430 H 0 0 0 0 0 0 0.6220 5.6890 2.5784 H 0 0 0 0 0 0 -0.6974 6.8460 5.1523 H 0 0 0 0 0 0 1.0863 6.5038 4.8780 H 0 0 0 0 0 0 1.0894 8.1058 2.9358 H 0 0 0 0 0 0 -0.6980 8.4380 3.2089 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 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 29 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 16 1 0 0 0 15 17 1 0 0 0 15 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 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 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 32 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC00607410 > 15_S_14_17_19_16 > -2.49427 > 8.47925e-05 > 1 > 15_S_14_17_19_16 > 15_S_14_17_19_16 > ZINC00607410-26 $$$$ ZINC00607410 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.0772 1.5445 3.7743 C 0 0 0 0 0 0 -3.1751 2.3429 2.9345 N 0 0 0 0 0 0 -2.3448 3.3249 3.5171 C 0 0 0 0 0 0 -1.5054 4.0655 2.7714 C 0 0 0 0 0 0 -1.4469 3.8561 1.2946 C 0 0 0 0 0 0 -0.6833 4.5343 0.6092 O 0 0 0 0 0 0 -2.2835 2.8892 0.8146 N 0 0 0 0 0 0 -3.1397 2.1324 1.5830 C 0 0 0 0 0 0 -3.8676 1.2780 1.0812 O 0 0 0 0 0 0 -2.2856 2.6201 -0.6376 C 0 0 0 0 0 0 -0.8191 4.9184 3.6060 N 0 0 0 0 0 0 -1.2586 4.6835 4.8608 C 0 0 0 0 0 0 -0.8346 5.2988 5.9698 N 0 0 0 0 0 0 -1.4373 5.2914 7.3050 C 0 0 2 0 0 0 -0.6850 5.7708 7.9352 H 0 0 0 0 0 0 -1.6111 3.8538 7.8639 C 0 0 0 0 0 0 -2.7962 3.2562 7.3480 O 0 0 0 0 0 0 -2.6941 6.1495 7.4760 C 0 0 0 0 0 0 -3.2995 6.8209 6.3899 C 0 0 0 0 0 0 -4.4641 7.5858 6.5822 C 0 0 0 0 0 0 -5.0466 7.7028 7.8668 C 0 0 0 0 0 0 -4.4375 7.0552 8.9644 C 0 0 0 0 0 0 -3.2630 6.2898 8.7606 C 0 0 0 0 0 0 -5.0440 7.2070 10.1932 O 0 0 0 0 0 0 -4.3739 6.7352 11.3523 C 0 0 0 0 0 0 -6.1919 8.4262 8.1235 O 0 0 0 0 0 0 -6.7727 9.1815 7.0712 C 0 0 0 0 0 0 0.2119 5.9117 3.2546 C 0 0 0 0 0 0 1.5698 5.2676 3.0530 C 0 0 0 0 0 0 2.3165 4.6420 4.2098 C 0 0 0 0 0 0 2.8252 5.9184 3.5840 C 0 0 0 0 0 0 -5.1154 1.6927 3.4701 H 0 0 0 0 0 0 -3.8548 0.4802 3.6726 H 0 0 0 0 0 0 -4.0099 1.7898 4.8340 H 0 0 0 0 0 0 -3.2791 2.7905 -1.0565 H 0 0 0 0 0 0 -2.0205 1.5795 -0.8341 H 0 0 0 0 0 0 -1.5933 3.2322 -1.2183 H 0 0 0 0 0 0 -0.0926 5.9829 5.8896 H 0 0 0 0 0 0 -0.7405 3.2365 7.6343 H 0 0 0 0 0 0 -1.6852 3.8706 8.9528 H 0 0 0 0 0 0 -3.5185 3.5670 7.8887 H 0 0 0 0 0 0 -2.8842 6.7756 5.3960 H 0 0 0 0 0 0 -4.8958 8.0813 5.7262 H 0 0 0 0 0 0 -2.7859 5.8007 9.5949 H 0 0 0 0 0 0 -4.2873 5.6482 11.3479 H 0 0 0 0 0 0 -3.3825 7.1795 11.4505 H 0 0 0 0 0 0 -4.9479 7.0148 12.2358 H 0 0 0 0 0 0 -6.0721 9.9164 6.6725 H 0 0 0 0 0 0 -7.1229 8.5372 6.2639 H 0 0 0 0 0 0 -7.6359 9.7254 7.4550 H 0 0 0 0 0 0 -0.0874 6.4268 2.3405 H 0 0 0 0 0 0 0.2670 6.6748 4.0318 H 0 0 0 0 0 0 1.6711 4.7512 2.0992 H 0 0 0 0 0 0 1.8914 4.7165 5.2080 H 0 0 0 0 0 0 2.8823 3.7328 4.0135 H 0 0 0 0 0 0 3.7217 5.8549 2.9692 H 0 0 0 0 0 0 2.7251 6.8366 4.1599 H 0 0 0 0 0 0 -2.1858 3.7173 4.8147 N 0 3 0 0 0 0 -2.6262 3.3470 5.6667 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 1 0 0 0 3 4 2 0 0 0 3 58 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 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 58 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 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 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 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 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 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC00607410 > 14_S_13_16_18_15 > 10.5903 > 7.38057e-05 > 1 > 14_S_13_16_18_15 > 14_S_13_16_18_15 > ZINC00607410-27 $$$$ ZINC00625682 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.6789 7.9027 -2.3453 C 0 0 0 0 0 0 1.4050 8.0680 -0.8472 C 0 0 0 0 0 0 1.8031 6.8835 -0.0902 N 0 0 0 0 0 0 2.8767 7.1927 0.8517 C 0 0 0 0 0 0 2.3527 7.8843 2.1175 C 0 0 0 0 0 0 1.0100 5.7414 -0.0236 C 0 0 0 0 0 0 -0.2693 5.7639 0.3493 N 0 0 0 0 0 0 -0.6333 4.4271 0.2692 C 0 0 0 0 0 0 0.4030 3.6657 -0.1421 C 0 0 0 0 0 0 1.4914 4.5164 -0.3494 N 0 0 0 0 0 0 2.8221 4.1729 -0.8488 C 0 0 0 0 0 0 2.9133 4.2088 -2.3876 C 0 0 1 0 0 0 2.7431 5.2319 -2.7232 H 0 0 0 0 0 0 4.2926 3.7403 -2.8828 C 0 0 0 0 0 0 4.5107 4.2626 -4.1846 O 0 0 0 0 0 0 5.6937 3.9645 -4.8269 C 0 0 0 0 0 0 6.7319 3.1863 -4.2548 C 0 0 0 0 0 0 7.9134 2.9293 -4.9767 C 0 0 0 0 0 0 8.0733 3.4446 -6.2755 C 0 0 0 0 0 0 7.0494 4.2173 -6.8527 C 0 0 0 0 0 0 5.8644 4.4765 -6.1330 C 0 0 0 0 0 0 4.7643 5.3076 -6.7649 C 0 0 0 0 0 0 1.9110 3.3792 -2.9502 O 0 0 0 0 0 0 0.2872 2.2231 -0.3464 C 0 0 0 0 0 0 1.2497 1.5622 -0.7511 O 0 0 0 0 0 0 -0.9428 1.7062 -0.0583 N 0 0 0 0 0 0 -2.0236 2.4474 0.3726 C 0 0 0 0 0 0 -3.1082 1.9081 0.6124 O 0 0 0 0 0 0 -1.8734 3.7998 0.5345 N 0 0 0 0 0 0 -3.0036 4.6170 0.9846 C 0 0 0 0 0 0 -1.1553 0.2548 -0.2243 C 0 0 0 0 0 0 2.7393 7.7405 -2.5394 H 0 0 0 0 0 0 1.1240 7.0596 -2.7584 H 0 0 0 0 0 0 1.3744 8.7945 -2.8933 H 0 0 0 0 0 0 0.3387 8.2397 -0.6895 H 0 0 0 0 0 0 1.9083 8.9657 -0.4854 H 0 0 0 0 0 0 3.3751 6.2733 1.1554 H 0 0 0 0 0 0 3.6380 7.8067 0.3677 H 0 0 0 0 0 0 3.1651 8.0767 2.8183 H 0 0 0 0 0 0 1.8806 8.8403 1.8908 H 0 0 0 0 0 0 1.6151 7.2637 2.6277 H 0 0 0 0 0 0 3.5526 4.8660 -0.4392 H 0 0 0 0 0 0 3.1098 3.1970 -0.4603 H 0 0 0 0 0 0 5.0667 4.1358 -2.2231 H 0 0 0 0 0 0 4.3627 2.6512 -2.8676 H 0 0 0 0 0 0 6.6487 2.7726 -3.2623 H 0 0 0 0 0 0 8.6983 2.3347 -4.5328 H 0 0 0 0 0 0 8.9795 3.2468 -6.8298 H 0 0 0 0 0 0 7.1776 4.6089 -7.8514 H 0 0 0 0 0 0 4.5873 6.2068 -6.1746 H 0 0 0 0 0 0 5.0185 5.6090 -7.7810 H 0 0 0 0 0 0 3.8364 4.7360 -6.8005 H 0 0 0 0 0 0 2.0080 2.5025 -2.5987 H 0 0 0 0 0 0 -3.8305 4.5445 0.2769 H 0 0 0 0 0 0 -3.3597 4.2740 1.9569 H 0 0 0 0 0 0 -2.7473 5.6719 1.0828 H 0 0 0 0 0 0 -1.4952 -0.1897 0.7126 H 0 0 0 0 0 0 -1.9242 0.0710 -0.9765 H 0 0 0 0 0 0 -0.2707 -0.3040 -0.5325 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 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 29 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 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 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 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC00625682 > 12_S_23_14_11_13 > -5.7096 > 0.00011865 > 1 > 12_S_23_14_11_13 > 12_S_23_14_11_13 > ZINC00625682-28 $$$$ ZINC00625910 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.8210 6.3776 -5.2380 C 0 0 0 0 0 0 5.1375 7.4230 -4.1859 C 0 0 0 0 0 0 5.9887 8.5021 -4.5029 C 0 0 0 0 0 0 6.2867 9.4768 -3.5335 C 0 0 0 0 0 0 5.7340 9.3734 -2.2443 C 0 0 0 0 0 0 4.8839 8.2974 -1.9241 C 0 0 0 0 0 0 4.5758 7.3100 -2.8940 C 0 0 0 0 0 0 3.7551 6.2276 -2.6576 O 0 0 0 0 0 0 3.1122 6.1249 -1.3967 C 0 0 0 0 0 0 2.2294 4.8656 -1.3924 C 0 0 1 0 0 0 2.7744 4.0428 -1.8581 H 0 0 0 0 0 0 1.8358 4.4519 0.0401 C 0 0 0 0 0 0 0.8757 3.3525 0.0614 N 0 0 0 0 0 0 1.1341 1.9908 -0.0679 C 0 0 0 0 0 0 2.4002 1.2865 -0.2550 C 0 0 0 0 0 0 3.4852 1.8608 -0.3075 O 0 0 0 0 0 0 2.2605 -0.0484 -0.3567 N 0 0 0 0 0 0 3.1025 -0.5822 -0.4902 H 0 0 0 0 0 0 1.1036 -0.7599 -0.3013 C 0 0 0 0 0 0 1.1395 -1.9839 -0.4100 O 0 0 0 0 0 0 -0.0661 -0.0692 -0.1207 N 0 0 0 0 0 0 -0.0529 1.3468 -0.0056 C 0 0 0 0 0 0 -1.0934 2.2492 0.1685 N 0 0 0 0 0 0 -0.4725 3.4351 0.1885 C 0 0 0 0 0 0 -1.3091 4.9803 0.3840 S 0 0 0 0 0 0 -3.0300 4.4182 0.2126 C 0 0 0 0 0 0 -4.0338 5.5842 0.2829 C 0 0 0 0 0 0 -5.4402 5.1194 -0.1232 C 0 0 0 0 0 0 -4.0638 6.2396 1.6742 C 0 0 0 0 0 0 -1.3403 -0.7858 -0.0537 C 0 0 0 0 0 0 1.0561 5.1096 -2.1507 O 0 0 0 0 0 0 3.7441 6.3227 -5.4004 H 0 0 0 0 0 0 5.2987 6.6055 -6.1908 H 0 0 0 0 0 0 5.1655 5.3974 -4.9079 H 0 0 0 0 0 0 6.4167 8.5870 -5.4911 H 0 0 0 0 0 0 6.9392 10.3023 -3.7792 H 0 0 0 0 0 0 5.9631 10.1206 -1.4986 H 0 0 0 0 0 0 4.4834 8.2534 -0.9236 H 0 0 0 0 0 0 2.5202 7.0145 -1.1748 H 0 0 0 0 0 0 3.8781 6.0288 -0.6252 H 0 0 0 0 0 0 1.4193 5.3019 0.5802 H 0 0 0 0 0 0 2.7204 4.1578 0.6053 H 0 0 0 0 0 0 -3.1191 3.9075 -0.7475 H 0 0 0 0 0 0 -3.2495 3.6796 0.9849 H 0 0 0 0 0 0 -3.7206 6.3401 -0.4391 H 0 0 0 0 0 0 -5.8176 4.3537 0.5556 H 0 0 0 0 0 0 -6.1478 5.9490 -0.1154 H 0 0 0 0 0 0 -5.4416 4.7000 -1.1300 H 0 0 0 0 0 0 -4.7759 7.0646 1.7050 H 0 0 0 0 0 0 -4.3515 5.5234 2.4445 H 0 0 0 0 0 0 -3.0897 6.6455 1.9476 H 0 0 0 0 0 0 -1.5255 -1.3179 -0.9876 H 0 0 0 0 0 0 -1.3251 -1.5173 0.7553 H 0 0 0 0 0 0 -2.1850 -0.1192 0.1205 H 0 0 0 0 0 0 0.6713 5.9295 -1.8780 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 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 24 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 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 30 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 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 28 1 0 0 0 27 29 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00625910 > 10_R_31_9_12_11 > -33.802 > 9.18779e-05 > 1 > 10_R_31_9_12_11 > 10_R_31_9_12_11 > ZINC00625910-29 $$$$ ZINC00625910 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.7343 6.2540 -5.1162 C 0 0 0 0 0 0 3.7764 7.4329 -4.1630 C 0 0 0 0 0 0 4.2065 8.6920 -4.6312 C 0 0 0 0 0 0 4.2545 9.7938 -3.7585 C 0 0 0 0 0 0 3.8733 9.6384 -2.4141 C 0 0 0 0 0 0 3.4428 8.3836 -1.9422 C 0 0 0 0 0 0 3.3881 7.2663 -2.8140 C 0 0 0 0 0 0 2.9749 6.0088 -2.4268 O 0 0 0 0 0 0 2.5571 5.8197 -1.0836 C 0 0 0 0 0 0 2.1202 4.3545 -0.9605 C 0 0 1 0 0 0 2.9044 3.7192 -1.3752 H 0 0 0 0 0 0 1.8288 3.9324 0.4978 C 0 0 0 0 0 0 0.9205 2.7697 0.5738 N 0 0 0 0 0 0 1.1875 1.4626 0.2554 C 0 0 0 0 0 0 2.4332 0.7859 -0.2127 C 0 0 0 0 0 0 3.4943 1.3847 -0.3497 O 0 0 0 0 0 0 2.2822 -0.5285 -0.4556 N 0 0 0 0 0 0 3.1006 -1.0210 -0.7789 H 0 0 0 0 0 0 1.1580 -1.2719 -0.3142 C 0 0 0 0 0 0 1.1786 -2.4666 -0.5788 O 0 0 0 0 0 0 0.0248 -0.6460 0.1294 N 0 0 0 0 0 0 0.0550 0.7462 0.4071 C 0 0 0 0 0 0 -0.3832 2.8358 0.9284 C 0 0 0 0 0 0 -1.2962 4.2347 1.4885 S 0 0 0 0 0 0 -1.4384 5.3614 0.0711 C 0 0 0 0 0 0 -2.4240 6.5133 0.3359 C 0 0 0 0 0 0 -2.3212 7.5803 -0.7641 C 0 0 0 0 0 0 -3.8737 6.0176 0.4717 C 0 0 0 0 0 0 -1.2093 -1.4208 0.2972 C 0 0 0 0 0 0 0.9522 4.1827 -1.7441 O 0 0 0 0 0 0 2.7115 5.8932 -5.2242 H 0 0 0 0 0 0 4.1057 6.5242 -6.1050 H 0 0 0 0 0 0 4.3500 5.4390 -4.7351 H 0 0 0 0 0 0 4.5037 8.8206 -5.6622 H 0 0 0 0 0 0 4.5859 10.7569 -4.1206 H 0 0 0 0 0 0 3.9129 10.4847 -1.7434 H 0 0 0 0 0 0 3.1629 8.3110 -0.9031 H 0 0 0 0 0 0 1.7397 6.4937 -0.8216 H 0 0 0 0 0 0 3.3925 6.0147 -0.4088 H 0 0 0 0 0 0 1.3880 4.7598 1.0542 H 0 0 0 0 0 0 2.7567 3.6863 1.0168 H 0 0 0 0 0 0 -0.4510 5.7712 -0.1335 H 0 0 0 0 0 0 -1.7351 4.7981 -0.8146 H 0 0 0 0 0 0 -2.1427 6.9909 1.2762 H 0 0 0 0 0 0 -2.5885 7.1760 -1.7412 H 0 0 0 0 0 0 -2.9870 8.4204 -0.5616 H 0 0 0 0 0 0 -1.3094 7.9812 -0.8364 H 0 0 0 0 0 0 -4.5542 6.8490 0.6599 H 0 0 0 0 0 0 -4.2117 5.5159 -0.4355 H 0 0 0 0 0 0 -3.9866 5.3206 1.3021 H 0 0 0 0 0 0 -1.5266 -1.8448 -0.6578 H 0 0 0 0 0 0 -1.0496 -2.2523 0.9871 H 0 0 0 0 0 0 -2.0378 -0.8301 0.6860 H 0 0 0 0 0 0 1.1269 4.6223 -2.5706 H 0 0 0 0 0 0 -0.9181 1.6056 0.8380 N 0 3 0 0 0 0 -1.8834 1.3935 1.0536 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 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 23 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 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 29 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 55 2 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 26 28 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 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00625910 > 10_R_30_9_12_11 > -28.2395 > 6.34222e-05 > 1 > 10_R_30_9_12_11 > 10_R_30_9_12_11 > ZINC00625910-30 $$$$ ZINC00625913 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.7444 1.3797 -0.1203 C 0 0 0 0 0 0 -0.2538 -0.0523 -0.0260 C 0 0 0 0 0 0 -0.0547 -0.6437 1.2390 C 0 0 0 0 0 0 0.4012 -1.9709 1.3358 C 0 0 0 0 0 0 0.6584 -2.7094 0.1668 C 0 0 0 0 0 0 0.4607 -2.1223 -1.0979 C 0 0 0 0 0 0 0.0025 -0.7849 -1.2070 C 0 0 0 0 0 0 -0.2168 -0.1412 -2.4063 O 0 0 0 0 0 0 0.1048 -0.8197 -3.6105 C 0 0 0 0 0 0 -0.1893 0.1126 -4.7976 C 0 0 2 0 0 0 -1.1406 0.6201 -4.6293 H 0 0 0 0 0 0 -0.2711 -0.6667 -6.1259 C 0 0 0 0 0 0 -0.3971 0.2130 -7.2841 N 0 0 0 0 0 0 -1.5507 0.8173 -7.7756 C 0 0 0 0 0 0 -2.9279 0.7490 -7.2932 C 0 0 0 0 0 0 -3.2651 0.0771 -6.3213 O 0 0 0 0 0 0 -3.7874 1.4867 -8.0206 N 0 0 0 0 0 0 -4.7499 1.4778 -7.7289 H 0 0 0 0 0 0 -3.4992 2.2481 -9.1092 C 0 0 0 0 0 0 -4.4002 2.8678 -9.6706 O 0 0 0 0 0 0 -2.1983 2.2871 -9.5384 N 0 0 0 0 0 0 -1.1934 1.5555 -8.8503 C 0 0 0 0 0 0 0.1704 1.4505 -9.0876 N 0 0 0 0 0 0 0.5922 0.6419 -8.1075 C 0 0 0 0 0 0 2.2762 0.1460 -7.8977 S 0 0 0 0 0 0 3.0719 1.2559 -9.0984 C 0 0 0 0 0 0 4.6040 1.0989 -9.1109 C 0 0 0 0 0 0 5.0408 -0.2802 -9.6338 C 0 0 0 0 0 0 5.2610 2.2182 -9.9321 C 0 0 0 0 0 0 -1.8329 3.0909 -10.7054 C 0 0 0 0 0 0 0.8300 1.0942 -4.8902 O 0 0 0 0 0 0 -0.0310 1.9847 -0.6806 H 0 0 0 0 0 0 -1.7019 1.4142 -0.6406 H 0 0 0 0 0 0 -0.8735 1.8285 0.8644 H 0 0 0 0 0 0 -0.2507 -0.0819 2.1406 H 0 0 0 0 0 0 0.5527 -2.4213 2.3063 H 0 0 0 0 0 0 1.0073 -3.7291 0.2399 H 0 0 0 0 0 0 0.6666 -2.7237 -1.9691 H 0 0 0 0 0 0 1.1465 -1.1451 -3.6215 H 0 0 0 0 0 0 -0.5262 -1.7070 -3.6861 H 0 0 0 0 0 0 0.6077 -1.2991 -6.2503 H 0 0 0 0 0 0 -1.1187 -1.3522 -6.1106 H 0 0 0 0 0 0 2.6619 1.0698 -10.0922 H 0 0 0 0 0 0 2.8046 2.2798 -8.8329 H 0 0 0 0 0 0 4.9595 1.1980 -8.0840 H 0 0 0 0 0 0 4.6464 -1.0870 -9.0156 H 0 0 0 0 0 0 4.6942 -0.4462 -10.6542 H 0 0 0 0 0 0 6.1269 -0.3756 -9.6321 H 0 0 0 0 0 0 5.0006 3.2013 -9.5383 H 0 0 0 0 0 0 6.3483 2.1370 -9.9112 H 0 0 0 0 0 0 4.9448 2.1844 -10.9753 H 0 0 0 0 0 0 -2.4021 2.7745 -11.5805 H 0 0 0 0 0 0 -2.0500 4.1442 -10.5233 H 0 0 0 0 0 0 -0.7745 3.0092 -10.9533 H 0 0 0 0 0 0 1.6759 0.6730 -4.8479 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 9 10 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 31 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 24 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 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 30 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 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 28 1 0 0 0 27 29 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00625913 > 10_S_31_9_12_11 > -33.802 > 7.88979e-05 > 1 > 10_S_31_9_12_11 > 10_S_31_9_12_11 > ZINC00625913-31 $$$$ ZINC00625913 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.0998 1.7834 -0.8960 C 0 0 0 0 0 0 0.6918 0.4914 -0.8317 C 0 0 0 0 0 0 1.3203 0.1189 0.3749 C 0 0 0 0 0 0 2.0548 -1.0780 0.4512 C 0 0 0 0 0 0 2.1616 -1.9064 -0.6798 C 0 0 0 0 0 0 1.5365 -1.5386 -1.8866 C 0 0 0 0 0 0 0.7953 -0.3327 -1.9756 C 0 0 0 0 0 0 0.1590 0.0957 -3.1218 O 0 0 0 0 0 0 0.2668 -0.7013 -4.2913 C 0 0 0 0 0 0 -0.4946 0.0375 -5.3992 C 0 0 2 0 0 0 -1.4814 0.3115 -5.0232 H 0 0 0 0 0 0 -0.6462 -0.8008 -6.6891 C 0 0 0 0 0 0 -0.8619 0.0420 -7.8832 N 0 0 0 0 0 0 -1.9805 0.7586 -8.2247 C 0 0 0 0 0 0 -3.3141 0.8961 -7.5682 C 0 0 0 0 0 0 -3.6095 0.2861 -6.5465 O 0 0 0 0 0 0 -4.1519 1.7347 -8.2042 N 0 0 0 0 0 0 -5.0622 1.8587 -7.7886 H 0 0 0 0 0 0 -3.9177 2.4322 -9.3422 C 0 0 0 0 0 0 -4.7866 3.1616 -9.8011 O 0 0 0 0 0 0 -2.6975 2.2885 -9.9449 N 0 0 0 0 0 0 -1.7213 1.4396 -9.3595 C 0 0 0 0 0 0 0.0743 0.2893 -8.8277 C 0 0 0 0 0 0 1.6972 -0.3829 -8.9633 S 0 0 0 0 0 0 2.6562 0.2958 -7.5783 C 0 0 0 0 0 0 4.1604 -0.0031 -7.7060 C 0 0 0 0 0 0 4.7985 0.7281 -8.8993 C 0 0 0 0 0 0 4.8966 0.3474 -6.4043 C 0 0 0 0 0 0 -2.4110 3.0260 -11.1799 C 0 0 0 0 0 0 0.2134 1.2297 -5.6914 O 0 0 0 0 0 0 0.3490 2.4647 -1.6185 H 0 0 0 0 0 0 -1.1264 1.5814 -1.2025 H 0 0 0 0 0 0 -0.1286 2.2847 0.0718 H 0 0 0 0 0 0 1.2418 0.7480 1.2501 H 0 0 0 0 0 0 2.5339 -1.3607 1.3780 H 0 0 0 0 0 0 2.7238 -2.8272 -0.6198 H 0 0 0 0 0 0 1.6432 -2.2063 -2.7270 H 0 0 0 0 0 0 1.3096 -0.8579 -4.5724 H 0 0 0 0 0 0 -0.1911 -1.6761 -4.1143 H 0 0 0 0 0 0 0.2379 -1.4182 -6.8497 H 0 0 0 0 0 0 -1.4816 -1.4968 -6.5963 H 0 0 0 0 0 0 2.4829 1.3704 -7.5063 H 0 0 0 0 0 0 2.2773 -0.1457 -6.6583 H 0 0 0 0 0 0 4.2806 -1.0761 -7.8660 H 0 0 0 0 0 0 4.3456 0.4305 -9.8450 H 0 0 0 0 0 0 4.6991 1.8099 -8.8056 H 0 0 0 0 0 0 5.8631 0.5014 -8.9717 H 0 0 0 0 0 0 4.4902 -0.2049 -5.5561 H 0 0 0 0 0 0 5.9567 0.0995 -6.4723 H 0 0 0 0 0 0 4.8210 1.4110 -6.1747 H 0 0 0 0 0 0 -3.1447 2.7826 -11.9514 H 0 0 0 0 0 0 -2.4671 4.1022 -11.0035 H 0 0 0 0 0 0 -1.4249 2.8111 -11.5896 H 0 0 0 0 0 0 0.4376 1.6119 -4.8485 H 0 0 0 0 0 0 -0.4425 1.1341 -9.7371 N 0 3 0 0 0 0 0.0635 1.4698 -10.5461 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 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 23 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 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 29 1 0 0 0 22 55 1 0 0 0 23 24 1 0 0 0 23 55 2 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 26 28 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 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00625913 > 10_S_30_9_12_11 > -28.2395 > 8.0445e-05 > 1 > 10_S_30_9_12_11 > 10_S_30_9_12_11 > ZINC00625913-32 $$$$ ZINC00625939 3D Structure written by MMmdl. 63 64 0 0 1 0 999 V2000 -5.9654 1.5366 5.0554 C 0 0 0 0 0 0 -5.1759 0.5959 4.1438 C 0 0 0 0 0 0 -3.9335 0.3078 4.7684 O 0 0 0 0 0 0 -3.0584 -0.5332 4.1120 C 0 0 0 0 0 0 -3.3061 -1.1289 2.8512 C 0 0 0 0 0 0 -2.3448 -1.9731 2.2529 C 0 0 0 0 0 0 -1.1288 -2.2296 2.9242 C 0 0 0 0 0 0 -0.8761 -1.6418 4.1768 C 0 0 0 0 0 0 -1.8379 -0.7992 4.7602 C 0 0 0 0 0 0 -1.6064 -0.2194 5.9687 O 0 0 0 0 0 0 -2.6202 -2.5861 0.8752 C 0 0 2 0 0 0 -3.5906 -2.2145 0.5392 H 0 0 0 0 0 0 -2.7345 -4.1356 0.9934 C 0 0 2 0 0 0 -1.8391 -4.5130 1.4860 H 0 0 0 0 0 0 -2.7680 -4.8143 -0.3873 C 0 0 0 0 0 0 -3.5422 -5.7203 -0.7001 O 0 0 0 0 0 0 -1.7074 -4.3406 -1.3767 C 0 0 0 0 0 0 -1.7256 -2.8098 -1.5637 C 0 0 2 0 0 0 -1.5705 -2.1015 -0.1760 C 0 0 1 0 0 0 -0.5881 -2.3870 0.2011 H 0 0 0 0 0 0 -1.5660 -0.5580 -0.2408 C 0 0 0 0 0 0 -2.5688 0.0884 -0.5530 O 0 0 0 0 0 0 -0.3973 -0.0327 0.1762 O 0 0 0 0 0 0 -0.2492 1.3708 0.3312 C 0 0 0 0 0 0 -0.6262 1.7604 1.7690 C 0 0 0 0 0 0 1.2047 1.7265 0.0006 C 0 0 0 0 0 0 -2.9526 -2.3663 -2.3931 C 0 0 0 0 0 0 -0.5791 -2.5344 -2.3508 O 0 0 0 0 0 0 -3.9389 -4.5815 1.8431 C 0 0 0 0 0 0 -4.9766 -3.9176 1.9104 O 0 0 0 0 0 0 -3.7055 -5.7342 2.5034 O 0 0 0 0 0 0 -4.7042 -6.3022 3.3391 C 0 0 0 0 0 0 -4.5923 -7.8270 3.2285 C 0 0 0 0 0 0 -4.5025 -5.8098 4.7796 C 0 0 0 0 0 0 -6.9307 1.7864 4.6149 H 0 0 0 0 0 0 -6.1492 1.0762 6.0263 H 0 0 0 0 0 0 -5.4219 2.4668 5.2215 H 0 0 0 0 0 0 -5.0145 1.0733 3.1758 H 0 0 0 0 0 0 -5.7441 -0.3219 3.9829 H 0 0 0 0 0 0 -4.2294 -0.9473 2.3225 H 0 0 0 0 0 0 -0.3776 -2.8676 2.4824 H 0 0 0 0 0 0 0.0551 -1.8319 4.6900 H 0 0 0 0 0 0 -2.3671 0.3013 6.1903 H 0 0 0 0 0 0 -1.8566 -4.8531 -2.3273 H 0 0 0 0 0 0 -0.7373 -4.6611 -0.9956 H 0 0 0 0 0 0 -0.8963 1.9018 -0.3692 H 0 0 0 0 0 0 -0.0100 1.2336 2.4985 H 0 0 0 0 0 0 -0.5008 2.8306 1.9327 H 0 0 0 0 0 0 -1.6676 1.5159 1.9812 H 0 0 0 0 0 0 1.4514 1.4391 -1.0218 H 0 0 0 0 0 0 1.3776 2.7986 0.0942 H 0 0 0 0 0 0 1.8992 1.2144 0.6672 H 0 0 0 0 0 0 -2.8836 -1.3231 -2.7037 H 0 0 0 0 0 0 -3.0579 -2.9591 -3.3023 H 0 0 0 0 0 0 -3.8821 -2.4742 -1.8330 H 0 0 0 0 0 0 -0.7109 -2.8595 -3.2301 H 0 0 0 0 0 0 -5.6987 -6.0116 2.9956 H 0 0 0 0 0 0 -3.6120 -8.1782 3.5517 H 0 0 0 0 0 0 -5.3457 -8.3215 3.8418 H 0 0 0 0 0 0 -4.7395 -8.1520 2.1980 H 0 0 0 0 0 0 -3.5158 -6.0791 5.1573 H 0 0 0 0 0 0 -4.5966 -4.7248 4.8385 H 0 0 0 0 0 0 -5.2476 -6.2402 5.4487 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 38 1 0 0 0 2 39 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 40 1 0 0 0 6 7 1 0 0 0 6 11 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 43 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 29 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 18 28 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 26 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 34 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC00625939 > 11_S_6_13_19_12 > 13_R_29_15_11_14 > 18_S_28_19_17_27 > 19_S_21_18_11_20 > 14.1933 > 5.95922e-05 > 1 > 11_S_6_13_19_12 > 13_R_29_15_11_14 > 18_S_28_19_17_27 > 19_S_21_18_11_20 > 11_S_6_13_19_12 > 13_R_29_15_11_14 > 18_S_28_19_17_27 > 19_S_21_18_11_20 > ZINC00625939-33 $$$$ ZINC00626209 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.2641 -2.0416 -0.1471 C 0 0 0 0 0 0 -1.4416 -0.5531 0.1876 C 0 0 0 0 0 0 -0.1157 0.2289 0.2400 C 0 0 1 0 0 0 0.4176 0.0391 -0.6926 H 0 0 0 0 0 0 -0.3808 1.7379 0.3594 C 0 0 0 0 0 0 0.9122 -0.3536 1.6294 S 0 0 0 0 0 0 2.5318 0.1514 1.1163 C 0 0 0 0 0 0 2.7948 0.8107 -0.0190 N 0 0 0 0 0 0 4.1728 0.9720 0.0131 C 0 0 0 0 0 0 4.6908 0.4345 1.1397 C 0 0 0 0 0 0 3.6329 -0.1010 1.8688 N 0 0 0 0 0 0 3.6931 -0.8001 3.1492 C 0 0 0 0 0 0 4.0712 -2.2873 2.9946 C 0 0 1 0 0 0 5.0968 -2.3520 2.6273 H 0 0 0 0 0 0 3.9631 -3.0414 4.3306 C 0 0 0 0 0 0 4.6871 -4.2577 4.2287 O 0 0 0 0 0 0 4.6964 -5.1131 5.3100 C 0 0 0 0 0 0 4.0882 -4.8203 6.5571 C 0 0 0 0 0 0 4.1438 -5.7481 7.6150 C 0 0 0 0 0 0 4.8061 -6.9768 7.4422 C 0 0 0 0 0 0 5.4137 -7.2769 6.2096 C 0 0 0 0 0 0 5.3600 -6.3502 5.1476 C 0 0 0 0 0 0 6.0169 -6.6832 3.8219 C 0 0 0 0 0 0 3.2164 -2.8946 2.0397 O 0 0 0 0 0 0 6.1220 0.4535 1.4319 C 0 0 0 0 0 0 6.6038 -0.0271 2.4550 O 0 0 0 0 0 0 6.8558 1.0537 0.4762 N 0 0 0 0 0 0 7.8496 1.0911 0.6261 H 0 0 0 0 0 0 6.4029 1.6154 -0.6758 C 0 0 0 0 0 0 7.2031 2.1303 -1.4542 O 0 0 0 0 0 0 5.0544 1.5844 -0.9175 N 0 0 0 0 0 0 4.5126 2.1747 -2.1421 C 0 0 0 0 0 0 -0.7508 -2.1730 -1.1001 H 0 0 0 0 0 0 -0.6851 -2.5600 0.6173 H 0 0 0 0 0 0 -2.2307 -2.5403 -0.2198 H 0 0 0 0 0 0 -1.9700 -0.4514 1.1364 H 0 0 0 0 0 0 -2.0900 -0.1090 -0.5688 H 0 0 0 0 0 0 0.5476 2.3085 0.3668 H 0 0 0 0 0 0 -0.9744 2.0997 -0.4804 H 0 0 0 0 0 0 -0.9214 1.9732 1.2763 H 0 0 0 0 0 0 4.4107 -0.2929 3.7942 H 0 0 0 0 0 0 2.7335 -0.7027 3.6566 H 0 0 0 0 0 0 4.4124 -2.4376 5.1209 H 0 0 0 0 0 0 2.9186 -3.2172 4.5935 H 0 0 0 0 0 0 3.5734 -3.8888 6.7316 H 0 0 0 0 0 0 3.6778 -5.5160 8.5614 H 0 0 0 0 0 0 4.8490 -7.6887 8.2539 H 0 0 0 0 0 0 5.9212 -8.2222 6.0832 H 0 0 0 0 0 0 6.7987 -5.9569 3.5981 H 0 0 0 0 0 0 6.4648 -7.6767 3.8309 H 0 0 0 0 0 0 5.2802 -6.6480 3.0187 H 0 0 0 0 0 0 2.3495 -2.9857 2.4070 H 0 0 0 0 0 0 4.7842 3.2289 -2.2108 H 0 0 0 0 0 0 4.9137 1.6640 -3.0184 H 0 0 0 0 0 0 3.4254 2.1106 -2.1903 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 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 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 43 1 0 0 0 15 44 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 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00626209 > 3_R_6_2_5_4 > 13_S_24_15_12_14 > -32.0568 > 9.05478e-05 > 1 > 3_R_6_2_5_4 > 13_S_24_15_12_14 > 3_R_6_2_5_4 > 13_S_24_15_12_14 > ZINC00626209-34 $$$$ ZINC00626209 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.7291 -1.0856 3.7285 C 0 0 0 0 0 0 -0.7751 -1.2559 2.2029 C 0 0 0 0 0 0 0.5708 -0.9708 1.5139 C 0 0 1 0 0 0 1.3331 -1.5598 2.0195 H 0 0 0 0 0 0 0.5435 -1.3909 0.0383 C 0 0 0 0 0 0 1.0167 0.7862 1.6715 S 0 0 0 0 0 0 2.6833 0.9621 1.1250 C 0 0 0 0 0 0 4.3829 1.5907 -0.1176 C 0 0 0 0 0 0 4.8695 0.9556 0.9680 C 0 0 0 0 0 0 3.8133 0.5517 1.7440 N 0 0 0 0 0 0 3.8433 -0.2386 2.9923 C 0 0 0 0 0 0 4.2553 -1.7098 2.7515 C 0 0 1 0 0 0 5.3434 -1.7902 2.7592 H 0 0 0 0 0 0 3.6830 -2.6675 3.8043 C 0 0 0 0 0 0 4.2913 -3.9305 3.5828 O 0 0 0 0 0 0 3.9180 -4.9873 4.3863 C 0 0 0 0 0 0 2.9693 -4.8860 5.4358 C 0 0 0 0 0 0 2.6376 -6.0133 6.2113 C 0 0 0 0 0 0 3.2474 -7.2532 5.9507 C 0 0 0 0 0 0 4.1912 -7.3646 4.9141 C 0 0 0 0 0 0 4.5271 -6.2380 4.1347 C 0 0 0 0 0 0 5.5500 -6.3741 3.0233 C 0 0 0 0 0 0 3.7902 -2.1359 1.4817 O 0 0 0 0 0 0 6.3442 0.7861 1.1267 C 0 0 0 0 0 0 6.8422 0.2399 2.1049 O 0 0 0 0 0 0 7.0644 1.2966 0.1116 N 0 0 0 0 0 0 8.0655 1.1961 0.1785 H 0 0 0 0 0 0 6.6028 1.9353 -0.9908 C 0 0 0 0 0 0 7.3899 2.3447 -1.8339 O 0 0 0 0 0 0 5.2506 2.1027 -1.1182 N 0 0 0 0 0 0 4.7164 2.7936 -2.2966 C 0 0 0 0 0 0 0.0224 -1.7349 4.1784 H 0 0 0 0 0 0 -0.5027 -0.0583 4.0148 H 0 0 0 0 0 0 -1.6917 -1.3410 4.1730 H 0 0 0 0 0 0 -1.5531 -0.6149 1.7855 H 0 0 0 0 0 0 -1.0819 -2.2803 1.9857 H 0 0 0 0 0 0 1.5166 -1.2578 -0.4338 H 0 0 0 0 0 0 0.2841 -2.4460 -0.0601 H 0 0 0 0 0 0 -0.1929 -0.8181 -0.5264 H 0 0 0 0 0 0 4.5286 0.2405 3.6935 H 0 0 0 0 0 0 2.8596 -0.1934 3.4605 H 0 0 0 0 0 0 3.9338 -2.3102 4.8046 H 0 0 0 0 0 0 2.5962 -2.7286 3.7245 H 0 0 0 0 0 0 2.4784 -3.9555 5.6735 H 0 0 0 0 0 0 1.9145 -5.9278 7.0096 H 0 0 0 0 0 0 2.9935 -8.1186 6.5467 H 0 0 0 0 0 0 4.6564 -8.3211 4.7228 H 0 0 0 0 0 0 6.3728 -5.6765 3.1809 H 0 0 0 0 0 0 5.9646 -7.3816 2.9810 H 0 0 0 0 0 0 5.0907 -6.1547 2.0596 H 0 0 0 0 0 0 3.9051 -3.0811 1.4673 H 0 0 0 0 0 0 5.1446 3.7948 -2.3816 H 0 0 0 0 0 0 4.9743 2.2494 -3.2075 H 0 0 0 0 0 0 3.6330 2.9043 -2.2751 H 0 0 0 0 0 0 3.0193 1.6029 -0.0081 N 0 3 0 0 0 0 2.3479 2.0063 -0.6481 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 55 2 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 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 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00626209 > 3_R_6_2_5_4 > 12_S_23_14_11_13 > -28.2371 > 9.53554e-05 > 1 > 3_R_6_2_5_4 > 12_S_23_14_11_13 > 3_R_6_2_5_4 > 12_S_23_14_11_13 > ZINC00626209-35 $$$$ ZINC00626210 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.4215 1.6576 -1.6246 C 0 0 0 0 0 0 -3.9745 1.9837 -0.1920 C 0 0 0 0 0 0 -2.5778 1.4369 0.1576 C 0 0 2 0 0 0 -2.5619 0.3730 -0.0825 H 0 0 0 0 0 0 -2.2875 1.6006 1.6573 C 0 0 0 0 0 0 -1.2972 2.2687 -0.8359 S 0 0 0 0 0 0 0.0794 1.2132 -0.5080 C 0 0 0 0 0 0 -0.0089 -0.1228 -0.4926 N 0 0 0 0 0 0 1.2924 -0.5255 -0.2288 C 0 0 0 0 0 0 2.1101 0.5443 -0.1082 C 0 0 0 0 0 0 1.3319 1.6853 -0.2855 N 0 0 0 0 0 0 1.7632 3.0786 -0.2303 C 0 0 0 0 0 0 1.9397 3.5853 1.2145 C 0 0 1 0 0 0 2.7534 3.0406 1.6954 H 0 0 0 0 0 0 2.2377 5.0882 1.2704 C 0 0 0 0 0 0 2.6302 5.3917 2.6018 O 0 0 0 0 0 0 2.9637 6.6940 2.9081 C 0 0 0 0 0 0 2.9112 7.7635 1.9785 C 0 0 0 0 0 0 3.2665 9.0688 2.3693 C 0 0 0 0 0 0 3.6778 9.3228 3.6898 C 0 0 0 0 0 0 3.7339 8.2693 4.6201 C 0 0 0 0 0 0 3.3790 6.9603 4.2327 C 0 0 0 0 0 0 3.4451 5.8325 5.2446 C 0 0 0 0 0 0 0.7514 3.3645 1.9475 O 0 0 0 0 0 0 3.5380 0.4126 0.1694 C 0 0 0 0 0 0 4.2918 1.3770 0.2795 O 0 0 0 0 0 0 3.9447 -0.8647 0.2915 N 0 0 0 0 0 0 4.9206 -1.0126 0.4846 H 0 0 0 0 0 0 3.1809 -1.9838 0.1832 C 0 0 0 0 0 0 3.7023 -3.0883 0.3226 O 0 0 0 0 0 0 1.8457 -1.8258 -0.0809 N 0 0 0 0 0 0 0.9776 -2.9971 -0.2080 C 0 0 0 0 0 0 -3.7664 2.1189 -2.3639 H 0 0 0 0 0 0 -4.4200 0.5819 -1.8028 H 0 0 0 0 0 0 -5.4316 2.0237 -1.8084 H 0 0 0 0 0 0 -4.7074 1.5637 0.4979 H 0 0 0 0 0 0 -3.9976 3.0634 -0.0380 H 0 0 0 0 0 0 -1.3241 1.1673 1.9266 H 0 0 0 0 0 0 -2.2648 2.6529 1.9420 H 0 0 0 0 0 0 -3.0458 1.1049 2.2633 H 0 0 0 0 0 0 2.6968 3.1784 -0.7843 H 0 0 0 0 0 0 1.0412 3.7007 -0.7588 H 0 0 0 0 0 0 3.0569 5.3246 0.5891 H 0 0 0 0 0 0 1.3629 5.6668 0.9675 H 0 0 0 0 0 0 2.6005 7.6124 0.9565 H 0 0 0 0 0 0 3.2226 9.8768 1.6537 H 0 0 0 0 0 0 3.9503 10.3246 3.9896 H 0 0 0 0 0 0 4.0511 8.4720 5.6328 H 0 0 0 0 0 0 4.1139 5.0479 4.8898 H 0 0 0 0 0 0 3.8107 6.1794 6.2111 H 0 0 0 0 0 0 2.4553 5.3995 5.3895 H 0 0 0 0 0 0 0.8447 3.8310 2.7680 H 0 0 0 0 0 0 1.3295 -3.6472 -1.0100 H 0 0 0 0 0 0 0.9773 -3.5723 0.7187 H 0 0 0 0 0 0 -0.0552 -2.7283 -0.4305 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 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 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 43 1 0 0 0 15 44 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 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00626210 > 3_S_6_2_5_4 > 13_S_24_15_12_14 > -35.2386 > 9.00079e-05 > 1 > 3_S_6_2_5_4 > 13_S_24_15_12_14 > 3_S_6_2_5_4 > 13_S_24_15_12_14 > ZINC00626210-36 $$$$ ZINC00626210 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.3167 2.2024 -1.4275 C 0 0 0 0 0 0 -3.7210 2.5814 -0.0636 C 0 0 0 0 0 0 -2.4356 1.8108 0.2866 C 0 0 2 0 0 0 -2.6368 0.7455 0.1730 H 0 0 0 0 0 0 -2.0178 2.0689 1.7404 C 0 0 0 0 0 0 -1.0880 2.2587 -0.8515 S 0 0 0 0 0 0 0.2596 1.1625 -0.5433 C 0 0 0 0 0 0 1.3912 -0.6915 -0.2055 C 0 0 0 0 0 0 2.2607 0.3390 -0.1907 C 0 0 0 0 0 0 1.5608 1.4971 -0.4015 N 0 0 0 0 0 0 2.0570 2.8876 -0.3820 C 0 0 0 0 0 0 2.3047 3.3942 1.0561 C 0 0 1 0 0 0 3.2897 3.0640 1.3912 H 0 0 0 0 0 0 2.2206 4.9211 1.1712 C 0 0 0 0 0 0 2.6728 5.2575 2.4742 O 0 0 0 0 0 0 2.6886 6.5871 2.8400 C 0 0 0 0 0 0 2.2653 7.6445 1.9949 C 0 0 0 0 0 0 2.3089 8.9788 2.4424 C 0 0 0 0 0 0 2.7746 9.2744 3.7358 C 0 0 0 0 0 0 3.1978 8.2338 4.5819 C 0 0 0 0 0 0 3.1564 6.8956 4.1378 C 0 0 0 0 0 0 3.6198 5.7853 5.0611 C 0 0 0 0 0 0 1.3318 2.8463 1.9290 O 0 0 0 0 0 0 3.7073 0.0862 0.0733 C 0 0 0 0 0 0 4.5370 0.9885 0.1019 O 0 0 0 0 0 0 4.0064 -1.2107 0.2696 N 0 0 0 0 0 0 4.9749 -1.4234 0.4529 H 0 0 0 0 0 0 3.1572 -2.2669 0.2532 C 0 0 0 0 0 0 3.5835 -3.3965 0.4533 O 0 0 0 0 0 0 1.8325 -2.0241 0.0086 N 0 0 0 0 0 0 0.8857 -3.1439 -0.0144 C 0 0 0 0 0 0 -3.6399 2.4453 -2.2469 H 0 0 0 0 0 0 -4.5465 1.1382 -1.4817 H 0 0 0 0 0 0 -5.2450 2.7469 -1.6046 H 0 0 0 0 0 0 -4.4762 2.3932 0.7013 H 0 0 0 0 0 0 -3.5298 3.6555 -0.0357 H 0 0 0 0 0 0 -1.1389 1.4889 2.0207 H 0 0 0 0 0 0 -1.7805 3.1217 1.9008 H 0 0 0 0 0 0 -2.8165 1.8042 2.4346 H 0 0 0 0 0 0 2.9718 2.9461 -0.9739 H 0 0 0 0 0 0 1.3335 3.5263 -0.8896 H 0 0 0 0 0 0 2.8699 5.3847 0.4263 H 0 0 0 0 0 0 1.1990 5.2660 0.9998 H 0 0 0 0 0 0 1.9016 7.4651 0.9954 H 0 0 0 0 0 0 1.9850 9.7787 1.7922 H 0 0 0 0 0 0 2.8086 10.2988 4.0791 H 0 0 0 0 0 0 3.5557 8.4707 5.5736 H 0 0 0 0 0 0 4.4252 5.2184 4.5938 H 0 0 0 0 0 0 3.9887 6.1790 6.0085 H 0 0 0 0 0 0 2.7961 5.1039 5.2737 H 0 0 0 0 0 0 1.3808 3.3623 2.7274 H 0 0 0 0 0 0 1.1917 -3.8906 -0.7503 H 0 0 0 0 0 0 0.8555 -3.6378 0.9591 H 0 0 0 0 0 0 -0.1310 -2.8416 -0.2622 H 0 0 0 0 0 0 0.1443 -0.1738 -0.4336 N 0 3 0 0 0 0 -0.7286 -0.6776 -0.5094 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 55 2 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 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 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00626210 > 3_S_6_2_5_4 > 12_S_23_14_11_13 > -26.5881 > 8.4209e-05 > 1 > 3_S_6_2_5_4 > 12_S_23_14_11_13 > 3_S_6_2_5_4 > 12_S_23_14_11_13 > ZINC00626210-37 $$$$ ZINC00626212 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.3517 2.4437 6.6371 C 0 0 0 0 0 0 -5.3570 1.4095 7.7726 C 0 0 0 0 0 0 -3.9650 1.1538 8.3802 C 0 0 1 0 0 0 -3.5420 2.1202 8.6581 H 0 0 0 0 0 0 -4.0764 0.2827 9.6413 C 0 0 0 0 0 0 -2.8687 0.3683 7.1522 S 0 0 0 0 0 0 -1.2692 0.7067 7.8296 C 0 0 0 0 0 0 -1.0448 1.4815 8.8978 N 0 0 0 0 0 0 0.3373 1.4627 9.0244 C 0 0 0 0 0 0 0.8951 0.6936 8.0632 C 0 0 0 0 0 0 -0.1425 0.1856 7.2847 N 0 0 0 0 0 0 -0.0505 -0.6969 6.1254 C 0 0 0 0 0 0 0.0525 0.0758 4.7949 C 0 0 2 0 0 0 -0.8666 0.6456 4.6459 H 0 0 0 0 0 0 0.2602 -0.8755 3.6038 C 0 0 0 0 0 0 -0.1104 -0.2016 2.4109 O 0 0 0 0 0 0 0.0130 -0.8677 1.2100 C 0 0 0 0 0 0 0.4429 -2.2137 1.0910 C 0 0 0 0 0 0 0.5399 -2.8241 -0.1744 C 0 0 0 0 0 0 0.2096 -2.1005 -1.3343 C 0 0 0 0 0 0 -0.2180 -0.7647 -1.2276 C 0 0 0 0 0 0 -0.3162 -0.1499 0.0380 C 0 0 0 0 0 0 -0.7759 1.2916 0.1429 C 0 0 0 0 0 0 1.1407 0.9822 4.8638 O 0 0 0 0 0 0 2.3414 0.5216 7.9366 C 0 0 0 0 0 0 2.8634 -0.1548 7.0504 O 0 0 0 0 0 0 3.0430 1.1774 8.8798 N 0 0 0 0 0 0 4.0444 1.0939 8.8404 H 0 0 0 0 0 0 2.5486 1.9562 9.8783 C 0 0 0 0 0 0 3.3234 2.4921 10.6680 O 0 0 0 0 0 0 1.1891 2.1072 9.9610 N 0 0 0 0 0 0 0.6041 2.9396 11.0130 C 0 0 0 0 0 0 -4.9442 3.3973 6.9737 H 0 0 0 0 0 0 -4.7553 2.1068 5.7889 H 0 0 0 0 0 0 -6.3633 2.6251 6.2736 H 0 0 0 0 0 0 -5.7816 0.4719 7.4112 H 0 0 0 0 0 0 -6.0298 1.7650 8.5540 H 0 0 0 0 0 0 -4.7141 0.7548 10.3891 H 0 0 0 0 0 0 -4.5004 -0.6949 9.4106 H 0 0 0 0 0 0 -3.1032 0.1211 10.1043 H 0 0 0 0 0 0 -0.9243 -1.3491 6.1089 H 0 0 0 0 0 0 0.7996 -1.3660 6.2526 H 0 0 0 0 0 0 -0.3880 -1.7457 3.7205 H 0 0 0 0 0 0 1.2923 -1.2281 3.5632 H 0 0 0 0 0 0 0.7043 -2.8035 1.9553 H 0 0 0 0 0 0 0.8686 -3.8498 -0.2548 H 0 0 0 0 0 0 0.2843 -2.5686 -2.3053 H 0 0 0 0 0 0 -0.4697 -0.2140 -2.1223 H 0 0 0 0 0 0 -0.0155 1.8922 0.6430 H 0 0 0 0 0 0 -0.9649 1.7280 -0.8378 H 0 0 0 0 0 0 -1.6944 1.3506 0.7271 H 0 0 0 0 0 0 1.9386 0.4935 5.0208 H 0 0 0 0 0 0 0.9022 2.5768 11.9975 H 0 0 0 0 0 0 0.9462 3.9706 10.9145 H 0 0 0 0 0 0 -0.4854 2.9480 10.9807 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 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 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 43 1 0 0 0 15 44 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 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00626212 > 3_R_6_2_5_4 > 13_R_24_15_12_14 > -33.1077 > 6.62387e-05 > 1 > 3_R_6_2_5_4 > 13_R_24_15_12_14 > 3_R_6_2_5_4 > 13_R_24_15_12_14 > ZINC00626212-38 $$$$ ZINC00626212 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.4947 2.2490 6.5248 C 0 0 0 0 0 0 -5.4863 1.4283 7.8230 C 0 0 0 0 0 0 -4.0921 1.2969 8.4619 C 0 0 1 0 0 0 -3.6741 2.2991 8.5617 H 0 0 0 0 0 0 -4.1868 0.6597 9.8562 C 0 0 0 0 0 0 -2.9862 0.3269 7.3900 S 0 0 0 0 0 0 -1.3171 0.5664 7.9146 C 0 0 0 0 0 0 0.4546 1.3404 8.9630 C 0 0 0 0 0 0 0.8696 0.4370 8.0522 C 0 0 0 0 0 0 -0.2330 -0.0412 7.3918 N 0 0 0 0 0 0 -0.2846 -0.9518 6.2327 C 0 0 0 0 0 0 -0.3238 -0.1732 4.9000 C 0 0 2 0 0 0 -1.3391 0.1861 4.7209 H 0 0 0 0 0 0 0.1308 -1.0203 3.7051 C 0 0 0 0 0 0 -0.1717 -0.2727 2.5369 O 0 0 0 0 0 0 0.1351 -0.8212 1.3093 C 0 0 0 0 0 0 0.7684 -2.0791 1.1418 C 0 0 0 0 0 0 1.0513 -2.5712 -0.1467 C 0 0 0 0 0 0 0.7066 -1.8164 -1.2819 C 0 0 0 0 0 0 0.0778 -0.5679 -1.1274 C 0 0 0 0 0 0 -0.2079 -0.0709 0.1614 C 0 0 0 0 0 0 -0.8889 1.2759 0.3110 C 0 0 0 0 0 0 0.5400 0.9486 4.9844 O 0 0 0 0 0 0 2.3315 0.1784 7.8768 C 0 0 0 0 0 0 2.7728 -0.6556 7.0937 O 0 0 0 0 0 0 3.1144 0.9263 8.6755 N 0 0 0 0 0 0 4.1082 0.7888 8.5767 H 0 0 0 0 0 0 2.7253 1.8396 9.5972 C 0 0 0 0 0 0 3.5647 2.4464 10.2495 O 0 0 0 0 0 0 1.3837 2.0487 9.7696 N 0 0 0 0 0 0 0.9267 3.0257 10.7634 C 0 0 0 0 0 0 -5.1085 3.2558 6.6851 H 0 0 0 0 0 0 -4.8975 1.7786 5.7433 H 0 0 0 0 0 0 -6.5102 2.3460 6.1389 H 0 0 0 0 0 0 -5.9030 0.4384 7.6294 H 0 0 0 0 0 0 -6.1667 1.9053 8.5304 H 0 0 0 0 0 0 -4.8265 1.2500 10.5141 H 0 0 0 0 0 0 -4.6197 -0.3406 9.7994 H 0 0 0 0 0 0 -3.2163 0.5689 10.3412 H 0 0 0 0 0 0 -1.1508 -1.6094 6.3250 H 0 0 0 0 0 0 0.5882 -1.6035 6.2696 H 0 0 0 0 0 0 -0.4197 -1.9626 3.6894 H 0 0 0 0 0 0 1.1969 -1.2459 3.7735 H 0 0 0 0 0 0 1.0511 -2.6917 1.9833 H 0 0 0 0 0 0 1.5341 -3.5305 -0.2657 H 0 0 0 0 0 0 0.9236 -2.1944 -2.2710 H 0 0 0 0 0 0 -0.1843 0.0047 -2.0056 H 0 0 0 0 0 0 -0.2422 1.9668 0.8518 H 0 0 0 0 0 0 -1.1229 1.7171 -0.6581 H 0 0 0 0 0 0 -1.8201 1.1674 0.8673 H 0 0 0 0 0 0 0.6626 1.2492 4.0896 H 0 0 0 0 0 0 1.3654 2.8159 11.7415 H 0 0 0 0 0 0 1.2356 4.0329 10.4760 H 0 0 0 0 0 0 -0.1549 3.0327 10.8912 H 0 0 0 0 0 0 -0.9107 1.4118 8.8805 N 0 3 0 0 0 0 -1.5255 2.0111 9.4131 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 55 2 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 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 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00626212 > 3_R_6_2_5_4 > 12_R_23_14_11_13 > -26.5868 > 8.43279e-05 > 1 > 3_R_6_2_5_4 > 12_R_23_14_11_13 > 3_R_6_2_5_4 > 12_R_23_14_11_13 > ZINC00626212-39 $$$$ ZINC00626215 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.7987 0.3655 8.5831 C 0 0 0 0 0 0 -5.1315 1.1024 7.4126 C 0 0 0 0 0 0 -3.6140 1.2947 7.5904 C 0 0 2 0 0 0 -3.4422 1.7581 8.5633 H 0 0 0 0 0 0 -3.0492 2.2244 6.5048 C 0 0 0 0 0 0 -2.7558 -0.3115 7.5656 S 0 0 0 0 0 0 -1.1800 0.1972 8.1681 C 0 0 0 0 0 0 -1.0121 0.9186 9.2817 N 0 0 0 0 0 0 0.3640 1.0977 9.3364 C 0 0 0 0 0 0 0.9686 0.4921 8.2892 C 0 0 0 0 0 0 -0.0279 -0.1158 7.5296 N 0 0 0 0 0 0 0.1145 -0.8885 6.3002 C 0 0 0 0 0 0 -0.0198 -0.0165 5.0360 C 0 0 2 0 0 0 -1.0333 0.3858 4.9926 H 0 0 0 0 0 0 0.2589 -0.8236 3.7568 C 0 0 0 0 0 0 -0.3195 -0.1409 2.6550 O 0 0 0 0 0 0 -0.1799 -0.6826 1.3949 C 0 0 0 0 0 0 0.4703 -1.9145 1.1295 C 0 0 0 0 0 0 0.5687 -2.4016 -0.1881 C 0 0 0 0 0 0 0.0204 -1.6673 -1.2550 C 0 0 0 0 0 0 -0.6269 -0.4441 -1.0029 C 0 0 0 0 0 0 -0.7271 0.0472 0.3155 C 0 0 0 0 0 0 -1.4247 1.3682 0.5771 C 0 0 0 0 0 0 0.8922 1.0663 5.1163 O 0 0 0 0 0 0 2.4120 0.5589 8.0698 C 0 0 0 0 0 0 2.9693 0.0424 7.1015 O 0 0 0 0 0 0 3.0669 1.2471 9.0234 N 0 0 0 0 0 0 4.0647 1.3236 8.9235 H 0 0 0 0 0 0 2.5271 1.8681 10.1054 C 0 0 0 0 0 0 3.2623 2.4623 10.8912 O 0 0 0 0 0 0 1.1685 1.8015 10.2722 N 0 0 0 0 0 0 0.5348 2.4608 11.4147 C 0 0 0 0 0 0 -5.4170 -0.6503 8.6882 H 0 0 0 0 0 0 -5.6267 0.8854 9.5260 H 0 0 0 0 0 0 -6.8763 0.2963 8.4339 H 0 0 0 0 0 0 -5.6072 2.0785 7.3090 H 0 0 0 0 0 0 -5.3310 0.5685 6.4825 H 0 0 0 0 0 0 -1.9835 2.4075 6.6456 H 0 0 0 0 0 0 -3.1843 1.8002 5.5094 H 0 0 0 0 0 0 -3.5459 3.1948 6.5220 H 0 0 0 0 0 0 -0.6410 -1.6751 6.2909 H 0 0 0 0 0 0 1.0702 -1.4108 6.3137 H 0 0 0 0 0 0 -0.2135 -1.8039 3.8390 H 0 0 0 0 0 0 1.3307 -0.9770 3.6188 H 0 0 0 0 0 0 0.9030 -2.5085 1.9189 H 0 0 0 0 0 0 1.0661 -3.3410 -0.3803 H 0 0 0 0 0 0 0.0960 -2.0409 -2.2660 H 0 0 0 0 0 0 -1.0453 0.1155 -1.8268 H 0 0 0 0 0 0 -0.7438 2.0597 1.0745 H 0 0 0 0 0 0 -1.7688 1.8333 -0.3465 H 0 0 0 0 0 0 -2.2874 1.2146 1.2257 H 0 0 0 0 0 0 1.7747 0.7211 5.1586 H 0 0 0 0 0 0 0.9520 2.0880 12.3511 H 0 0 0 0 0 0 0.7049 3.5373 11.3734 H 0 0 0 0 0 0 -0.5424 2.2965 11.4460 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 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 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 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 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 43 1 0 0 0 15 44 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 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00626215 > 3_S_6_2_5_4 > 13_R_24_15_12_14 > -33.6427 > 9.60312e-05 > 1 > 3_S_6_2_5_4 > 13_R_24_15_12_14 > 3_S_6_2_5_4 > 13_R_24_15_12_14 > ZINC00626215-40 $$$$ ZINC00626215 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.9328 0.6165 8.7371 C 0 0 0 0 0 0 -5.2752 1.1185 7.4432 C 0 0 0 0 0 0 -3.7583 1.3460 7.5676 C 0 0 2 0 0 0 -3.5798 1.9869 8.4313 H 0 0 0 0 0 0 -3.2028 2.0532 6.3236 C 0 0 0 0 0 0 -2.8904 -0.2293 7.8458 S 0 0 0 0 0 0 -1.2261 0.1676 8.2645 C 0 0 0 0 0 0 0.5074 1.0749 9.2640 C 0 0 0 0 0 0 0.9627 0.2926 8.2640 C 0 0 0 0 0 0 -0.1178 -0.2755 7.6389 N 0 0 0 0 0 0 -0.1432 -1.1172 6.4283 C 0 0 0 0 0 0 -0.3899 -0.2795 5.1550 C 0 0 2 0 0 0 -1.4592 -0.0879 5.0528 H 0 0 0 0 0 0 0.1194 -0.9668 3.8827 C 0 0 0 0 0 0 -0.3744 -0.2085 2.7890 O 0 0 0 0 0 0 -0.0641 -0.6221 1.5106 C 0 0 0 0 0 0 0.7516 -1.7450 1.2194 C 0 0 0 0 0 0 1.0253 -2.1032 -0.1145 C 0 0 0 0 0 0 0.4897 -1.3473 -1.1723 C 0 0 0 0 0 0 -0.3210 -0.2321 -0.8949 C 0 0 0 0 0 0 -0.5982 0.1305 0.4398 C 0 0 0 0 0 0 -1.4766 1.3342 0.7222 C 0 0 0 0 0 0 0.2809 0.9655 5.2675 O 0 0 0 0 0 0 2.4294 0.2266 7.9834 C 0 0 0 0 0 0 2.9095 -0.4844 7.1073 O 0 0 0 0 0 0 3.1726 1.0016 8.7941 N 0 0 0 0 0 0 4.1670 0.9912 8.6288 H 0 0 0 0 0 0 2.7430 1.7929 9.8063 C 0 0 0 0 0 0 3.5489 2.4458 10.4563 O 0 0 0 0 0 0 1.4005 1.8296 10.0693 N 0 0 0 0 0 0 0.9013 2.6709 11.1620 C 0 0 0 0 0 0 -5.5504 -0.3603 9.0339 H 0 0 0 0 0 0 -5.7712 1.3095 9.5629 H 0 0 0 0 0 0 -7.0104 0.5129 8.6036 H 0 0 0 0 0 0 -5.7594 2.0535 7.1563 H 0 0 0 0 0 0 -5.4814 0.4156 6.6341 H 0 0 0 0 0 0 -2.1317 2.2396 6.4029 H 0 0 0 0 0 0 -3.3705 1.4596 5.4238 H 0 0 0 0 0 0 -3.6890 3.0176 6.1703 H 0 0 0 0 0 0 -0.9071 -1.8888 6.5397 H 0 0 0 0 0 0 0.8066 -1.6472 6.3597 H 0 0 0 0 0 0 -0.2716 -1.9845 3.8299 H 0 0 0 0 0 0 1.2102 -1.0165 3.8786 H 0 0 0 0 0 0 1.1840 -2.3532 1.9983 H 0 0 0 0 0 0 1.6477 -2.9602 -0.3280 H 0 0 0 0 0 0 0.6995 -1.6226 -2.1963 H 0 0 0 0 0 0 -0.7290 0.3422 -1.7144 H 0 0 0 0 0 0 -0.9158 2.0882 1.2744 H 0 0 0 0 0 0 -1.8422 1.7889 -0.1987 H 0 0 0 0 0 0 -2.3393 1.0390 1.3196 H 0 0 0 0 0 0 0.3130 1.3225 4.3855 H 0 0 0 0 0 0 1.4147 2.4340 12.0966 H 0 0 0 0 0 0 1.0865 3.7250 10.9457 H 0 0 0 0 0 0 -0.1662 2.5509 11.3421 H 0 0 0 0 0 0 -0.8592 0.9845 9.2685 N 0 3 0 0 0 0 -1.5055 1.4455 9.8945 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 7 10 1 0 0 0 7 55 2 0 0 0 8 30 1 0 0 0 8 9 2 0 0 0 8 55 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 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 1 0 0 0 12 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00626215 > 3_S_6_2_5_4 > 12_R_23_14_11_13 > -27.4139 > 6.53474e-05 > 1 > 3_S_6_2_5_4 > 12_R_23_14_11_13 > 3_S_6_2_5_4 > 12_R_23_14_11_13 > ZINC00626215-41 $$$$ ZINC00627209 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 9.4780 2.5782 -2.8885 C 0 0 0 0 0 0 9.2527 1.9555 -1.5018 C 0 0 0 0 0 0 8.6601 0.5312 -1.5578 C 0 0 1 0 0 0 9.2637 -0.0679 -2.2402 H 0 0 0 0 0 0 8.7365 -0.1578 -0.1823 C 0 0 0 0 0 0 7.7358 -0.4087 0.4937 O 0 0 0 0 0 0 9.9973 -0.4395 0.1795 O 0 0 0 0 0 0 10.2329 -1.0867 1.4172 C 0 0 0 0 0 0 11.7374 -1.3120 1.5870 C 0 0 0 0 0 0 6.9536 0.5595 -2.2109 S 0 0 0 0 0 0 6.6657 -1.1777 -2.2716 C 0 0 0 0 0 0 7.5959 -2.0632 -2.6479 N 0 0 0 0 0 0 6.9451 -3.2817 -2.5084 C 0 0 0 0 0 0 5.6775 -3.1029 -2.0722 C 0 0 0 0 0 0 5.4776 -1.7329 -1.9278 N 0 0 0 0 0 0 4.2720 -1.0472 -1.4828 C 0 0 0 0 0 0 4.1890 -0.9835 0.0486 C 0 0 0 0 0 0 2.9131 -0.3121 0.5139 C 0 0 0 0 0 0 1.7190 -1.0571 0.6061 C 0 0 0 0 0 0 0.5294 -0.4346 1.0311 C 0 0 0 0 0 0 0.5302 0.9340 1.3641 C 0 0 0 0 0 0 1.7211 1.6803 1.2710 C 0 0 0 0 0 0 2.9114 1.0588 0.8458 C 0 0 0 0 0 0 4.7705 -4.2214 -1.8180 C 0 0 0 0 0 0 3.6212 -4.0787 -1.4089 O 0 0 0 0 0 0 5.3210 -5.4239 -2.0694 N 0 0 0 0 0 0 4.7381 -6.2281 -1.9111 H 0 0 0 0 0 0 6.5819 -5.6754 -2.5096 C 0 0 0 0 0 0 6.9409 -6.8372 -2.6893 O 0 0 0 0 0 0 7.4083 -4.6055 -2.7334 N 0 0 0 0 0 0 8.7780 -4.8200 -3.2022 C 0 0 0 0 0 0 10.1420 1.9614 -3.4947 H 0 0 0 0 0 0 8.5406 2.6942 -3.4332 H 0 0 0 0 0 0 9.9301 3.5664 -2.8013 H 0 0 0 0 0 0 8.5975 2.6002 -0.9144 H 0 0 0 0 0 0 10.2087 1.9393 -0.9762 H 0 0 0 0 0 0 9.8481 -0.4751 2.2347 H 0 0 0 0 0 0 9.7042 -2.0408 1.4433 H 0 0 0 0 0 0 12.2789 -0.3658 1.5775 H 0 0 0 0 0 0 11.9503 -1.8100 2.5329 H 0 0 0 0 0 0 12.1331 -1.9347 0.7844 H 0 0 0 0 0 0 3.4016 -1.5588 -1.8934 H 0 0 0 0 0 0 4.2484 -0.0418 -1.9036 H 0 0 0 0 0 0 5.0477 -0.4442 0.4504 H 0 0 0 0 0 0 4.2326 -1.9872 0.4732 H 0 0 0 0 0 0 1.7129 -2.1072 0.3480 H 0 0 0 0 0 0 -0.3838 -1.0076 1.1008 H 0 0 0 0 0 0 -0.3826 1.4112 1.6902 H 0 0 0 0 0 0 1.7220 2.7302 1.5253 H 0 0 0 0 0 0 3.8214 1.6377 0.7746 H 0 0 0 0 0 0 9.3406 -5.4069 -2.4751 H 0 0 0 0 0 0 8.7765 -5.3643 -4.1475 H 0 0 0 0 0 0 9.3161 -3.8855 -3.3612 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 3 5 1 0 0 0 3 10 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 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 41 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 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 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 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00627209 > 3_S_10_5_2_4 > -39.9976 > 4.40536e-05 > 1 > 3_S_10_5_2_4 > 3_S_10_5_2_4 > ZINC00627209-42 $$$$ ZINC00627209 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 9.6174 2.3756 -3.2949 C 0 0 0 0 0 0 9.3994 1.6323 -1.9683 C 0 0 0 0 0 0 8.9172 0.1783 -2.1544 C 0 0 1 0 0 0 9.5741 -0.3041 -2.8781 H 0 0 0 0 0 0 9.0073 -0.6611 -0.8719 C 0 0 0 0 0 0 9.2222 -1.8731 -0.9393 O 0 0 0 0 0 0 8.7119 0.0191 0.2432 O 0 0 0 0 0 0 8.7506 -0.6347 1.5009 C 0 0 0 0 0 0 8.1791 0.3021 2.5680 C 0 0 0 0 0 0 7.2194 0.1071 -2.8151 S 0 0 0 0 0 0 6.7183 -1.5807 -2.6974 C 0 0 0 0 0 0 6.7221 -3.7704 -2.8919 C 0 0 0 0 0 0 5.6615 -3.4176 -2.1363 C 0 0 0 0 0 0 5.6471 -2.0512 -2.0222 N 0 0 0 0 0 0 4.6957 -1.1986 -1.2890 C 0 0 0 0 0 0 5.0946 -1.0368 0.1840 C 0 0 0 0 0 0 4.1499 -0.1173 0.9255 C 0 0 0 0 0 0 2.9777 -0.6343 1.5159 C 0 0 0 0 0 0 2.0976 0.2231 2.2041 C 0 0 0 0 0 0 2.3859 1.5979 2.3030 C 0 0 0 0 0 0 3.5545 2.1165 1.7126 C 0 0 0 0 0 0 4.4356 1.2609 1.0237 C 0 0 0 0 0 0 4.7700 -4.4750 -1.5727 C 0 0 0 0 0 0 3.8092 -4.2126 -0.8590 O 0 0 0 0 0 0 5.1269 -5.7268 -1.9122 N 0 0 0 0 0 0 4.5466 -6.4699 -1.5540 H 0 0 0 0 0 0 6.1812 -6.1092 -2.6730 C 0 0 0 0 0 0 6.3772 -7.2971 -2.8922 O 0 0 0 0 0 0 7.0005 -5.1338 -3.1732 N 0 0 0 0 0 0 8.1605 -5.5130 -3.9866 C 0 0 0 0 0 0 10.3529 1.8695 -3.9208 H 0 0 0 0 0 0 8.6919 2.4624 -3.8652 H 0 0 0 0 0 0 9.9820 3.3876 -3.1142 H 0 0 0 0 0 0 8.6834 2.1873 -1.3596 H 0 0 0 0 0 0 10.3371 1.6400 -1.4094 H 0 0 0 0 0 0 8.1681 -1.5567 1.4671 H 0 0 0 0 0 0 9.7794 -0.9044 1.7436 H 0 0 0 0 0 0 7.1433 0.5655 2.3519 H 0 0 0 0 0 0 8.2025 -0.1688 3.5510 H 0 0 0 0 0 0 8.7543 1.2263 2.6295 H 0 0 0 0 0 0 3.6990 -1.6350 -1.3703 H 0 0 0 0 0 0 4.6368 -0.2252 -1.7787 H 0 0 0 0 0 0 6.1017 -0.6304 0.2596 H 0 0 0 0 0 0 5.1116 -2.0049 0.6865 H 0 0 0 0 0 0 2.7455 -1.6875 1.4445 H 0 0 0 0 0 0 1.1997 -0.1725 2.6572 H 0 0 0 0 0 0 1.7099 2.2551 2.8317 H 0 0 0 0 0 0 3.7728 3.1722 1.7891 H 0 0 0 0 0 0 5.3283 1.6709 0.5733 H 0 0 0 0 0 0 8.8342 -6.1552 -3.4152 H 0 0 0 0 0 0 7.8435 -6.0740 -4.8684 H 0 0 0 0 0 0 8.7401 -4.6585 -4.3334 H 0 0 0 0 0 0 7.3738 -2.6204 -3.2474 N 0 3 0 0 0 0 8.2251 -2.5408 -3.7874 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 3 5 1 0 0 0 3 10 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 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 53 2 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 23 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 1 0 0 0 16 43 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 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00627209 > 3_S_10_5_2_4 > -26.4457 > 0.000101549 > 1 > 3_S_10_5_2_4 > 3_S_10_5_2_4 > ZINC00627209-43 $$$$ ZINC00627213 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.7097 0.2019 -2.4672 C 0 0 0 0 0 0 -1.1305 -1.0108 -1.7209 C 0 0 0 0 0 0 -1.0812 -0.8606 -0.1821 C 0 0 2 0 0 0 -2.0376 -0.4785 0.1738 H 0 0 0 0 0 0 -0.0211 0.1529 0.2713 C 0 0 0 0 0 0 1.1198 -0.1815 0.5957 O 0 0 0 0 0 0 -0.4730 1.4166 0.2448 O 0 0 0 0 0 0 0.3974 2.4693 0.6188 C 0 0 0 0 0 0 -0.3395 3.8033 0.4749 C 0 0 0 0 0 0 -0.7968 -2.4769 0.6185 S 0 0 0 0 0 0 -2.4230 -3.1561 0.5588 C 0 0 0 0 0 0 -3.5084 -2.4766 0.1700 N 0 0 0 0 0 0 -4.5348 -3.3998 0.3135 C 0 0 0 0 0 0 -4.0584 -4.5765 0.7782 C 0 0 0 0 0 0 -2.6814 -4.4355 0.9296 N 0 0 0 0 0 0 -1.7284 -5.4346 1.3956 C 0 0 0 0 0 0 -1.6389 -5.4599 2.9274 C 0 0 0 0 0 0 -0.6712 -6.5185 3.4148 C 0 0 0 0 0 0 -1.1123 -7.8458 3.5965 C 0 0 0 0 0 0 -0.2131 -8.8339 4.0423 C 0 0 0 0 0 0 1.1290 -8.4982 4.3060 C 0 0 0 0 0 0 1.5724 -7.1740 4.1224 C 0 0 0 0 0 0 0.6742 -6.1849 3.6766 C 0 0 0 0 0 0 -4.9268 -5.7226 1.0456 C 0 0 0 0 0 0 -4.5146 -6.7915 1.4881 O 0 0 0 0 0 0 -6.2230 -5.4878 0.7681 N 0 0 0 0 0 0 -6.8639 -6.2456 0.9323 H 0 0 0 0 0 0 -6.7672 -4.3361 0.2944 C 0 0 0 0 0 0 -7.9779 -4.2764 0.0909 O 0 0 0 0 0 0 -5.9276 -3.2779 0.0639 N 0 0 0 0 0 0 -6.4610 -2.0126 -0.4423 C 0 0 0 0 0 0 -1.0866 1.0883 -2.3474 H 0 0 0 0 0 0 -1.7837 -0.0019 -3.5356 H 0 0 0 0 0 0 -2.7104 0.4421 -2.1065 H 0 0 0 0 0 0 -0.1303 -1.2282 -2.0989 H 0 0 0 0 0 0 -1.7369 -1.8799 -1.9755 H 0 0 0 0 0 0 0.7275 2.3287 1.6493 H 0 0 0 0 0 0 1.2856 2.4598 -0.0150 H 0 0 0 0 0 0 -0.6629 3.9628 -0.5539 H 0 0 0 0 0 0 -1.2220 3.8341 1.1142 H 0 0 0 0 0 0 0.3066 4.6350 0.7557 H 0 0 0 0 0 0 -2.0213 -6.4121 1.0125 H 0 0 0 0 0 0 -0.7480 -5.2332 0.9631 H 0 0 0 0 0 0 -1.3256 -4.4846 3.3027 H 0 0 0 0 0 0 -2.6209 -5.6551 3.3605 H 0 0 0 0 0 0 -2.1405 -8.1103 3.3910 H 0 0 0 0 0 0 -0.5534 -9.8499 4.1806 H 0 0 0 0 0 0 1.8187 -9.2565 4.6475 H 0 0 0 0 0 0 2.6024 -6.9165 4.3224 H 0 0 0 0 0 0 1.0233 -5.1719 3.5346 H 0 0 0 0 0 0 -6.9742 -2.1677 -1.3923 H 0 0 0 0 0 0 -7.1780 -1.5931 0.2645 H 0 0 0 0 0 0 -5.6829 -1.2670 -0.6064 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 3 5 1 0 0 0 3 10 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 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 41 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 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 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 17 44 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 50 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00627213 > 3_R_10_5_2_4 > -34.5424 > 6.44496e-05 > 1 > 3_R_10_5_2_4 > 3_R_10_5_2_4 > ZINC00627213-44 $$$$ ZINC00627213 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.7936 0.6924 -2.0345 C 0 0 0 0 0 0 0.4435 -0.8046 -2.0392 C 0 0 0 0 0 0 -0.8636 -1.1531 -1.2941 C 0 0 2 0 0 0 -1.6543 -0.5044 -1.6706 H 0 0 0 0 0 0 -0.7809 -0.9418 0.2269 C 0 0 0 0 0 0 0.2838 -0.9712 0.8382 O 0 0 0 0 0 0 -1.9923 -0.7795 0.7955 O 0 0 0 0 0 0 -2.0588 -0.5087 2.1882 C 0 0 0 0 0 0 -3.5206 -0.5484 2.6421 C 0 0 0 0 0 0 -1.3482 -2.8716 -1.6618 S 0 0 0 0 0 0 -2.7773 -3.2247 -0.6967 C 0 0 0 0 0 0 -4.8379 -3.1479 0.0634 C 0 0 0 0 0 0 -4.1535 -4.0503 0.7965 C 0 0 0 0 0 0 -2.8676 -4.1058 0.3240 N 0 0 0 0 0 0 -1.7530 -4.9447 0.8001 C 0 0 0 0 0 0 -1.0794 -4.3626 2.0518 C 0 0 0 0 0 0 0.0651 -5.2315 2.5240 C 0 0 0 0 0 0 -0.1941 -6.3800 3.3013 C 0 0 0 0 0 0 0.8709 -7.1926 3.7360 C 0 0 0 0 0 0 2.1962 -6.8597 3.3955 C 0 0 0 0 0 0 2.4571 -5.7135 2.6200 C 0 0 0 0 0 0 1.3937 -4.8998 2.1840 C 0 0 0 0 0 0 -4.8379 -4.7712 1.9116 C 0 0 0 0 0 0 -4.2607 -5.5892 2.6173 O 0 0 0 0 0 0 -6.1285 -4.4274 2.0711 N 0 0 0 0 0 0 -6.6264 -4.8942 2.8141 H 0 0 0 0 0 0 -6.8399 -3.5255 1.3522 C 0 0 0 0 0 0 -8.0138 -3.3152 1.6252 O 0 0 0 0 0 0 -6.2031 -2.8689 0.3339 N 0 0 0 0 0 0 -6.9427 -1.8832 -0.4617 C 0 0 0 0 0 0 0.9750 1.0628 -1.0248 H 0 0 0 0 0 0 1.7009 0.8760 -2.6114 H 0 0 0 0 0 0 -0.0025 1.2917 -2.4769 H 0 0 0 0 0 0 1.2761 -1.3719 -1.6187 H 0 0 0 0 0 0 0.3612 -1.1308 -3.0766 H 0 0 0 0 0 0 -1.4765 -1.2426 2.7482 H 0 0 0 0 0 0 -1.6253 0.4720 2.3907 H 0 0 0 0 0 0 -4.1223 0.1807 2.0987 H 0 0 0 0 0 0 -3.9559 -1.5351 2.4969 H 0 0 0 0 0 0 -3.5942 -0.3087 3.7037 H 0 0 0 0 0 0 -2.1411 -5.9432 1.0074 H 0 0 0 0 0 0 -1.0221 -5.0690 -0.0004 H 0 0 0 0 0 0 -0.6969 -3.3629 1.8514 H 0 0 0 0 0 0 -1.7961 -4.2620 2.8675 H 0 0 0 0 0 0 -1.2076 -6.6443 3.5681 H 0 0 0 0 0 0 0.6732 -8.0719 4.3324 H 0 0 0 0 0 0 3.0133 -7.4828 3.7305 H 0 0 0 0 0 0 3.4749 -5.4584 2.3615 H 0 0 0 0 0 0 1.6073 -4.0214 1.5909 H 0 0 0 0 0 0 -7.8082 -2.3480 -0.9389 H 0 0 0 0 0 0 -7.3147 -1.0783 0.1759 H 0 0 0 0 0 0 -6.3425 -1.4271 -1.2479 H 0 0 0 0 0 0 -3.9766 -2.6395 -0.8715 N 0 3 0 0 0 0 -4.1775 -1.9505 -1.5844 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 3 5 1 0 0 0 3 10 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 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 53 2 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 23 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 1 0 0 0 16 43 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 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 49 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00627213 > 3_R_10_5_2_4 > -21.2454 > 0.000103122 > 1 > 3_R_10_5_2_4 > 3_R_10_5_2_4 > ZINC00627213-45 $$$$ ZINC00627738 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 4.1210 -0.3444 -3.4105 C 0 0 0 0 0 0 2.6309 -0.5605 -3.1232 C 0 0 0 0 0 0 2.4199 -1.6912 -1.7030 S 0 0 0 0 0 0 2.9526 -3.0009 -2.1015 O 0 0 0 0 0 0 2.9653 -1.0089 -0.5207 O 0 0 0 0 0 0 0.6488 -1.8353 -1.5076 C 0 0 0 0 0 0 -0.0036 -1.1526 -0.4626 C 0 0 0 0 0 0 -1.4016 -1.2615 -0.3255 C 0 0 0 0 0 0 -2.1391 -2.0335 -1.2467 C 0 0 0 0 0 0 -1.4865 -2.6899 -2.3132 C 0 0 0 0 0 0 -0.0802 -2.6025 -2.4339 C 0 0 0 0 0 0 -2.3137 -3.4288 -3.1932 N 0 0 0 0 0 0 -2.0736 -3.8800 -4.4332 C 0 0 0 0 0 0 -1.0116 -3.7270 -5.0345 O 0 0 0 0 0 0 -3.2310 -4.6164 -5.1120 C 0 0 0 0 0 0 -4.3998 -4.5056 -4.3017 O 0 0 0 0 0 0 -5.5688 -5.0981 -4.7284 C 0 0 0 0 0 0 -5.6686 -5.8321 -5.9380 C 0 0 0 0 0 0 -6.8881 -6.4199 -6.3281 C 0 0 0 0 0 0 -8.0226 -6.2822 -5.5079 C 0 0 0 0 0 0 -7.9352 -5.5567 -4.3070 C 0 0 0 0 0 0 -6.7180 -4.9609 -3.9086 C 0 0 0 0 0 0 -6.6661 -4.1794 -2.5950 C 0 0 0 0 0 0 -7.6103 -2.9672 -2.6217 C 0 0 0 0 0 0 -6.9464 -5.0886 -1.3885 C 0 0 0 0 0 0 -6.9736 -7.2031 -7.6222 C 0 0 0 0 0 0 -3.4950 -2.1486 -1.1180 O 0 0 0 0 0 0 4.6255 0.0861 -2.5445 H 0 0 0 0 0 0 4.6128 -1.2911 -3.6387 H 0 0 0 0 0 0 4.2700 0.3257 -4.2568 H 0 0 0 0 0 0 2.1324 0.3748 -2.8767 H 0 0 0 0 0 0 2.1253 -1.0104 -3.9767 H 0 0 0 0 0 0 0.5743 -0.5636 0.2356 H 0 0 0 0 0 0 -1.8937 -0.7495 0.4883 H 0 0 0 0 0 0 0.4620 -3.1135 -3.2157 H 0 0 0 0 0 0 -3.2670 -3.5510 -2.8736 H 0 0 0 0 0 0 -3.3991 -4.1733 -6.0947 H 0 0 0 0 0 0 -2.9476 -5.6617 -5.2426 H 0 0 0 0 0 0 -4.8172 -5.9606 -6.5882 H 0 0 0 0 0 0 -8.9631 -6.7313 -5.7932 H 0 0 0 0 0 0 -8.8141 -5.4593 -3.6874 H 0 0 0 0 0 0 -5.6619 -3.7813 -2.4535 H 0 0 0 0 0 0 -7.5240 -2.3825 -1.7057 H 0 0 0 0 0 0 -7.3689 -2.3077 -3.4560 H 0 0 0 0 0 0 -8.6534 -3.2657 -2.7258 H 0 0 0 0 0 0 -6.2376 -5.9167 -1.3555 H 0 0 0 0 0 0 -6.8522 -4.5388 -0.4519 H 0 0 0 0 0 0 -7.9500 -5.5125 -1.4236 H 0 0 0 0 0 0 -6.3682 -6.7345 -8.3987 H 0 0 0 0 0 0 -6.6122 -8.2204 -7.4707 H 0 0 0 0 0 0 -8.0011 -7.2544 -7.9838 H 0 0 0 0 0 0 -3.8468 -1.6789 -0.3770 H 0 0 0 0 0 0 1 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 2 0 0 0 3 5 2 0 0 0 3 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 27 1 0 0 0 10 11 1 0 0 0 10 12 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 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 26 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 23 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC00627738 > -34.6437 > 5.96325e-05 > 1 > ZINC00627738-46 $$$$ ZINC00629981 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.8393 2.2348 -6.2732 C 0 0 0 0 0 0 -0.8942 2.2167 -5.1532 N 0 0 0 0 0 0 -0.9437 1.1478 -4.2278 C 0 0 0 0 0 0 -0.0702 1.1341 -3.2007 C 0 0 0 0 0 0 0.9200 2.1936 -3.0013 C 0 0 0 0 0 0 1.6966 2.1624 -2.0404 O 0 0 0 0 0 0 0.8968 3.1796 -3.9449 N 0 0 0 0 0 0 0.0228 3.2244 -5.0108 C 0 0 0 0 0 0 0.0632 4.1502 -5.8269 O 0 0 0 0 0 0 1.8629 4.2900 -3.8306 C 0 0 0 0 0 0 -0.3184 -0.0220 -2.4520 N 0 0 0 0 0 0 -1.3700 -0.6075 -3.0894 C 0 0 0 0 0 0 -1.7690 0.0362 -4.1885 N 0 0 0 0 0 0 -1.9793 -1.7972 -2.6721 N 0 0 0 0 0 0 -2.2444 -2.2919 -1.3178 C 0 0 0 0 0 0 -3.0072 -3.6093 -1.4269 C 0 0 0 0 0 0 -3.7562 -3.4457 -2.7301 C 0 0 0 0 0 0 -2.7687 -2.6426 -3.5696 C 0 0 0 0 0 0 0.4305 -0.4899 -1.2885 C 0 0 0 0 0 0 -0.1058 0.0530 0.0546 C 0 0 1 0 0 0 -1.1124 -0.3268 0.2246 H 0 0 0 0 0 0 0.7947 -0.3655 1.2303 C 0 0 0 0 0 0 0.0254 -0.3552 2.4240 O 0 0 0 0 0 0 0.6424 -0.7025 3.6053 C 0 0 0 0 0 0 2.0022 -1.0825 3.7182 C 0 0 0 0 0 0 2.5481 -1.4246 4.9713 C 0 0 0 0 0 0 1.7463 -1.3944 6.1383 C 0 0 0 0 0 0 0.3957 -1.0158 6.0201 C 0 0 0 0 0 0 -0.1496 -0.6736 4.7685 C 0 0 0 0 0 0 2.1973 -1.7131 7.4002 O 0 0 0 0 0 0 3.5597 -2.0831 7.5517 C 0 0 0 0 0 0 -0.1831 1.4663 0.0079 O 0 0 0 0 0 0 -2.4421 3.1436 -6.2487 H 0 0 0 0 0 0 -1.3042 2.2096 -7.2234 H 0 0 0 0 0 0 -2.5248 1.3874 -6.2591 H 0 0 0 0 0 0 2.4758 4.3543 -4.7312 H 0 0 0 0 0 0 1.3350 5.2388 -3.7211 H 0 0 0 0 0 0 2.5511 4.2128 -2.9880 H 0 0 0 0 0 0 -1.3453 -2.4514 -0.7288 H 0 0 0 0 0 0 -2.8546 -1.5508 -0.7988 H 0 0 0 0 0 0 -3.6618 -3.7942 -0.5746 H 0 0 0 0 0 0 -2.3058 -4.4413 -1.5039 H 0 0 0 0 0 0 -4.6647 -2.8634 -2.5686 H 0 0 0 0 0 0 -4.0362 -4.3934 -3.1911 H 0 0 0 0 0 0 -3.2948 -2.0533 -4.3225 H 0 0 0 0 0 0 -2.0877 -3.3092 -4.1001 H 0 0 0 0 0 0 1.4772 -0.2171 -1.4135 H 0 0 0 0 0 0 0.4498 -1.5779 -1.2993 H 0 0 0 0 0 0 1.1528 -1.3834 1.0669 H 0 0 0 0 0 0 1.6661 0.2876 1.3045 H 0 0 0 0 0 0 2.6524 -1.1195 2.8585 H 0 0 0 0 0 0 3.5885 -1.7071 5.0101 H 0 0 0 0 0 0 -0.2282 -0.9866 6.9012 H 0 0 0 0 0 0 -1.1876 -0.3834 4.6989 H 0 0 0 0 0 0 4.2281 -1.2770 7.2461 H 0 0 0 0 0 0 3.7596 -2.2962 8.6018 H 0 0 0 0 0 0 3.7938 -2.9837 6.9825 H 0 0 0 0 0 0 0.6620 1.8117 -0.2575 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 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 18 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 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 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 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC00629981 > 20_S_32_22_19_21 > 9.9019 > 7.83447e-05 > 1 > 20_S_32_22_19_21 > 20_S_32_22_19_21 > ZINC00629981-47 $$$$ ZINC00629994 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.5035 1.1966 4.8167 C 0 0 0 0 0 0 -3.0471 0.6204 3.5488 N 0 0 0 0 0 0 -2.0384 1.2860 2.8134 C 0 0 0 0 0 0 -1.6186 0.7491 1.6491 C 0 0 0 0 0 0 -2.2042 -0.4733 1.0961 C 0 0 0 0 0 0 -1.8474 -0.9074 -0.0040 O 0 0 0 0 0 0 -3.1538 -1.0566 1.8843 N 0 0 0 0 0 0 -3.5934 -0.5485 3.0887 C 0 0 0 0 0 0 -4.4625 -1.1308 3.7447 O 0 0 0 0 0 0 -3.7835 -2.3093 1.4215 C 0 0 0 0 0 0 -0.6354 1.5958 1.1248 N 0 0 0 0 0 0 -0.5634 2.6113 2.0295 C 0 0 0 0 0 0 -1.3818 2.4777 3.0742 N 0 0 0 0 0 0 0.2633 3.7297 1.8838 N 0 0 0 0 0 0 -0.0741 5.0178 2.4806 C 0 0 0 0 0 0 1.6215 3.7948 1.3554 C 0 0 0 0 0 0 0.0767 1.4378 -0.1428 C 0 0 0 0 0 0 -0.6035 2.1979 -1.2975 C 0 0 1 0 0 0 -0.6041 3.2645 -1.0650 H 0 0 0 0 0 0 0.1232 1.9659 -2.6341 C 0 0 0 0 0 0 -0.1869 3.0326 -3.5186 O 0 0 0 0 0 0 0.3633 3.0197 -4.7811 C 0 0 0 0 0 0 1.2343 2.0135 -5.2660 C 0 0 0 0 0 0 1.7517 2.0846 -6.5747 C 0 0 0 0 0 0 1.4095 3.1631 -7.4265 C 0 0 0 0 0 0 0.5435 4.1600 -6.9392 C 0 0 0 0 0 0 0.0263 4.0889 -5.6321 C 0 0 0 0 0 0 1.8688 3.3110 -8.7166 O 0 0 0 0 0 0 2.7312 2.3119 -9.2401 C 0 0 0 0 0 0 -1.9460 1.7566 -1.4150 O 0 0 0 0 0 0 -4.5689 1.4255 4.7683 H 0 0 0 0 0 0 -3.3458 0.4928 5.6350 H 0 0 0 0 0 0 -2.9811 2.1186 5.0723 H 0 0 0 0 0 0 -3.6915 -3.0874 2.1812 H 0 0 0 0 0 0 -4.8471 -2.1487 1.2388 H 0 0 0 0 0 0 -3.3604 -2.7209 0.5043 H 0 0 0 0 0 0 0.3947 5.1193 3.4600 H 0 0 0 0 0 0 0.2430 5.8507 1.8515 H 0 0 0 0 0 0 -1.1529 5.1072 2.6186 H 0 0 0 0 0 0 2.1520 2.8622 1.5500 H 0 0 0 0 0 0 1.6087 3.9801 0.2809 H 0 0 0 0 0 0 2.2075 4.5886 1.8220 H 0 0 0 0 0 0 0.1691 0.3802 -0.3799 H 0 0 0 0 0 0 1.1063 1.7598 -0.0305 H 0 0 0 0 0 0 1.2013 1.9683 -2.4646 H 0 0 0 0 0 0 -0.1462 0.9975 -3.0595 H 0 0 0 0 0 0 1.5230 1.1728 -4.6552 H 0 0 0 0 0 0 2.4108 1.2958 -6.9020 H 0 0 0 0 0 0 0.2722 4.9883 -7.5770 H 0 0 0 0 0 0 -0.6386 4.8626 -5.2772 H 0 0 0 0 0 0 3.6563 2.2434 -8.6663 H 0 0 0 0 0 0 2.2443 1.3360 -9.2610 H 0 0 0 0 0 0 2.9980 2.5685 -10.2653 H 0 0 0 0 0 0 -1.9511 0.8167 -1.5440 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 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 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 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 37 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 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 30 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 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 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00629994 > 18_S_30_20_17_19 > -2.75181 > 7.53179e-05 > 1 > 18_S_30_20_17_19 > 18_S_30_20_17_19 > ZINC00629994-48 $$$$ ZINC00629994 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.8121 1.1680 4.4280 C 0 0 0 0 0 0 -3.1317 0.5958 3.2591 N 0 0 0 0 0 0 -2.0085 1.2426 2.6966 C 0 0 0 0 0 0 -1.3596 0.7244 1.6391 C 0 0 0 0 0 0 -1.8424 -0.5523 1.0264 C 0 0 0 0 0 0 -1.2352 -1.0634 0.0858 O 0 0 0 0 0 0 -2.9600 -1.0832 1.6046 N 0 0 0 0 0 0 -3.6132 -0.5533 2.6932 C 0 0 0 0 0 0 -4.6122 -1.0909 3.1681 O 0 0 0 0 0 0 -3.5159 -2.3320 1.0442 C 0 0 0 0 0 0 -0.3634 1.6021 1.2737 N 0 0 0 0 0 0 -0.4042 2.6386 2.1418 C 0 0 0 0 0 0 0.3638 3.7380 2.1577 N 0 0 0 0 0 0 -0.1766 5.0565 2.4751 C 0 0 0 0 0 0 1.8185 3.7077 2.0395 C 0 0 0 0 0 0 0.4767 1.5539 0.0582 C 0 0 0 0 0 0 -0.1284 2.4153 -1.0694 C 0 0 1 0 0 0 0.0667 3.4690 -0.8604 H 0 0 0 0 0 0 0.4299 2.0593 -2.4531 C 0 0 0 0 0 0 -0.0110 3.0725 -3.3446 O 0 0 0 0 0 0 0.3623 2.9861 -4.6677 C 0 0 0 0 0 0 1.1435 1.9376 -5.2127 C 0 0 0 0 0 0 1.4769 1.9309 -6.5817 C 0 0 0 0 0 0 1.0368 2.9721 -7.4345 C 0 0 0 0 0 0 0.2612 4.0112 -6.8875 C 0 0 0 0 0 0 -0.0725 4.0185 -5.5203 C 0 0 0 0 0 0 1.3154 3.0453 -8.7809 O 0 0 0 0 0 0 2.0943 2.0107 -9.3640 C 0 0 0 0 0 0 -1.5327 2.2160 -1.1058 O 0 0 0 0 0 0 -4.8186 1.4959 4.1598 H 0 0 0 0 0 0 -3.9115 0.4232 5.2208 H 0 0 0 0 0 0 -3.2884 2.0215 4.8567 H 0 0 0 0 0 0 -4.5725 -2.2085 0.7981 H 0 0 0 0 0 0 -3.0299 -2.6801 0.1311 H 0 0 0 0 0 0 -3.4402 -3.1415 1.7723 H 0 0 0 0 0 0 -0.1278 5.2522 3.5473 H 0 0 0 0 0 0 0.3902 5.8397 1.9677 H 0 0 0 0 0 0 -1.2142 5.1515 2.1503 H 0 0 0 0 0 0 2.2195 2.7197 2.2716 H 0 0 0 0 0 0 2.1298 3.9802 1.0300 H 0 0 0 0 0 0 2.2836 4.4134 2.7303 H 0 0 0 0 0 0 0.5688 0.5190 -0.2655 H 0 0 0 0 0 0 1.4941 1.8616 0.2862 H 0 0 0 0 0 0 1.5209 2.0516 -2.4206 H 0 0 0 0 0 0 0.0894 1.0704 -2.7667 H 0 0 0 0 0 0 1.5024 1.1212 -4.6057 H 0 0 0 0 0 0 2.0734 1.1130 -6.9555 H 0 0 0 0 0 0 -0.0805 4.8117 -7.5275 H 0 0 0 0 0 0 -0.6684 4.8276 -5.1248 H 0 0 0 0 0 0 3.0874 1.9583 -8.9159 H 0 0 0 0 0 0 1.6032 1.0412 -9.2714 H 0 0 0 0 0 0 2.2235 2.2137 -10.4271 H 0 0 0 0 0 0 -1.8279 2.5799 -1.9342 H 0 0 0 0 0 0 -1.4107 2.4327 3.0077 N 0 3 0 0 0 0 -1.6639 3.0759 3.7441 H 0 0 0 0 0 0 1 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 4 2 0 0 0 3 54 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 33 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 54 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 36 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 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 17 29 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 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 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC00629994 > 17_S_29_19_16_18 > 13.7919 > 0.000131439 > 1 > 17_S_29_19_16_18 > 17_S_29_19_16_18 > ZINC00629994-49 $$$$ ZINC00630010 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.7708 1.8146 -0.1267 C 0 0 0 0 0 0 2.4426 1.2002 -0.1224 N 0 0 0 0 0 0 1.2927 2.0192 0.0399 C 0 0 0 0 0 0 0.0716 1.4383 0.0374 C 0 0 0 0 0 0 -0.1012 -0.0071 -0.1136 C 0 0 0 0 0 0 -1.2023 -0.5588 -0.1033 O 0 0 0 0 0 0 1.0568 -0.6765 -0.2616 N 0 0 0 0 0 0 0.9944 -1.6745 -0.3679 H 0 0 0 0 0 0 2.3111 -0.1544 -0.2738 C 0 0 0 0 0 0 3.2758 -0.9019 -0.4220 O 0 0 0 0 0 0 -0.8795 2.4492 0.1958 N 0 0 0 0 0 0 -0.1350 3.5836 0.3176 C 0 0 0 0 0 0 1.1815 3.3914 0.1979 N 0 0 0 0 0 0 -0.6761 4.8594 0.5190 N 0 0 0 0 0 0 -1.8436 5.2721 1.3034 C 0 0 0 0 0 0 -1.9493 6.7935 1.2454 C 0 0 0 0 0 0 -0.5073 7.2141 1.0720 C 0 0 0 0 0 0 0.0538 6.0898 0.2082 C 0 0 0 0 0 0 -2.3306 2.2888 0.1771 C 0 0 0 0 0 0 -2.9415 2.0024 1.5664 C 0 0 1 0 0 0 -2.7722 2.8562 2.2213 H 0 0 0 0 0 0 -4.4538 1.7335 1.4713 C 0 0 0 0 0 0 -5.0523 2.0280 2.7250 O 0 0 0 0 0 0 -6.4121 1.8564 2.8596 C 0 0 0 0 0 0 -7.2705 1.4115 1.8245 C 0 0 0 0 0 0 -8.6533 1.2675 2.0537 C 0 0 0 0 0 0 -9.2075 1.5653 3.3225 C 0 0 0 0 0 0 -8.3497 2.0068 4.3474 C 0 0 0 0 0 0 -6.9683 2.1503 4.1187 C 0 0 0 0 0 0 -10.5449 1.4532 3.6327 O 0 0 0 0 0 0 -11.4314 0.9957 2.6224 C 0 0 0 0 0 0 -2.3053 0.8796 2.1500 O 0 0 0 0 0 0 4.3872 1.3948 0.6693 H 0 0 0 0 0 0 4.2727 1.6294 -1.0771 H 0 0 0 0 0 0 3.7314 2.8938 0.0222 H 0 0 0 0 0 0 -2.7773 4.8386 0.9555 H 0 0 0 0 0 0 -1.6912 4.9492 2.3347 H 0 0 0 0 0 0 -2.4190 7.2220 2.1314 H 0 0 0 0 0 0 -2.5311 7.0941 0.3729 H 0 0 0 0 0 0 -0.0024 7.2256 2.0391 H 0 0 0 0 0 0 -0.3946 8.1986 0.6169 H 0 0 0 0 0 0 1.1265 5.9766 0.3740 H 0 0 0 0 0 0 -0.0869 6.3141 -0.8499 H 0 0 0 0 0 0 -2.7739 3.1709 -0.2808 H 0 0 0 0 0 0 -2.5829 1.4866 -0.5150 H 0 0 0 0 0 0 -4.8922 2.3958 0.7228 H 0 0 0 0 0 0 -4.6474 0.7048 1.1620 H 0 0 0 0 0 0 -6.8951 1.1717 0.8423 H 0 0 0 0 0 0 -9.2688 0.9252 1.2366 H 0 0 0 0 0 0 -8.7571 2.2366 5.3209 H 0 0 0 0 0 0 -6.3262 2.4882 4.9188 H 0 0 0 0 0 0 -11.4427 1.6714 1.7662 H 0 0 0 0 0 0 -11.1701 -0.0091 2.2878 H 0 0 0 0 0 0 -12.4440 0.9561 3.0237 H 0 0 0 0 0 0 -2.3357 0.1539 1.5371 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 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 19 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 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 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 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 32 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 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 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00630010 > 20_S_32_22_19_21 > -19.3173 > 0.000139405 > 1 > 20_S_32_22_19_21 > 20_S_32_22_19_21 > ZINC00630010-50 $$$$ ZINC00630010 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.4722 1.3352 0.2804 C 0 0 0 0 0 0 2.0633 0.9553 0.1346 N 0 0 0 0 0 0 1.0409 1.9406 0.1119 C 0 0 0 0 0 0 -0.2555 1.6008 -0.0213 C 0 0 0 0 0 0 -0.6288 0.1587 -0.1616 C 0 0 0 0 0 0 -1.7802 -0.2212 -0.3502 O 0 0 0 0 0 0 0.4181 -0.6837 -0.0943 N 0 0 0 0 0 0 0.2024 -1.6655 -0.1669 H 0 0 0 0 0 0 1.7269 -0.3680 0.0513 C 0 0 0 0 0 0 2.5687 -1.2556 0.0978 O 0 0 0 0 0 0 -1.0140 2.7455 0.0389 N 0 0 0 0 0 0 -0.1593 3.7861 0.1946 C 0 0 0 0 0 0 -0.4344 5.0978 0.3044 N 0 0 0 0 0 0 -1.5248 5.6860 1.0844 C 0 0 0 0 0 0 -1.3302 7.2015 1.0576 C 0 0 0 0 0 0 0.1619 7.3627 0.8259 C 0 0 0 0 0 0 0.4989 6.1655 -0.0583 C 0 0 0 0 0 0 -2.4878 2.8214 -0.0132 C 0 0 0 0 0 0 -3.1446 2.6540 1.3787 C 0 0 1 0 0 0 -3.1679 3.6133 1.8949 H 0 0 0 0 0 0 -4.5744 2.1045 1.2925 C 0 0 0 0 0 0 -5.1458 2.2461 2.5847 O 0 0 0 0 0 0 -6.4416 1.8202 2.7761 C 0 0 0 0 0 0 -7.2475 1.2306 1.7713 C 0 0 0 0 0 0 -8.5654 0.8231 2.0587 C 0 0 0 0 0 0 -9.1053 0.9965 3.3562 C 0 0 0 0 0 0 -8.3001 1.5829 4.3503 C 0 0 0 0 0 0 -6.9837 1.9901 4.0642 C 0 0 0 0 0 0 -10.3801 0.6283 3.7242 O 0 0 0 0 0 0 -11.2192 0.0370 2.7428 C 0 0 0 0 0 0 -2.3902 1.7530 2.1719 O 0 0 0 0 0 0 4.0756 0.8918 -0.5148 H 0 0 0 0 0 0 3.6314 2.4121 0.2435 H 0 0 0 0 0 0 3.8672 0.9727 1.2316 H 0 0 0 0 0 0 -2.5109 5.4496 0.6904 H 0 0 0 0 0 0 -1.4725 5.3158 2.1099 H 0 0 0 0 0 0 -1.6784 7.6917 1.9681 H 0 0 0 0 0 0 -1.8805 7.6308 0.2185 H 0 0 0 0 0 0 0.6930 7.2911 1.7764 H 0 0 0 0 0 0 0.4219 8.3183 0.3679 H 0 0 0 0 0 0 1.5469 5.8892 0.0570 H 0 0 0 0 0 0 0.3405 6.4217 -1.1078 H 0 0 0 0 0 0 -2.7927 3.7432 -0.5069 H 0 0 0 0 0 0 -2.8323 2.0324 -0.6814 H 0 0 0 0 0 0 -5.1517 2.6876 0.5728 H 0 0 0 0 0 0 -4.5706 1.0627 0.9652 H 0 0 0 0 0 0 -6.8829 1.0762 0.7679 H 0 0 0 0 0 0 -9.1445 0.3782 1.2642 H 0 0 0 0 0 0 -8.7004 1.7211 5.3442 H 0 0 0 0 0 0 -6.3864 2.4384 4.8442 H 0 0 0 0 0 0 -11.3950 0.7156 1.9070 H 0 0 0 0 0 0 -10.7986 -0.8974 2.3689 H 0 0 0 0 0 0 -12.1869 -0.1931 3.1887 H 0 0 0 0 0 0 -2.9405 1.5342 2.9169 H 0 0 0 0 0 0 1.0965 3.3015 0.2242 N 0 3 0 0 0 0 1.9201 3.8692 0.3592 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 4 2 0 0 0 3 55 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 9 1 0 0 0 9 10 2 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 55 2 0 0 0 13 17 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 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 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 31 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 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 47 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00630010 > 19_S_31_21_18_20 > -5.13217 > 5.90325e-05 > 1 > 19_S_31_21_18_20 > 19_S_31_21_18_20 > ZINC00630010-51 $$$$ ZINC00630538 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.8202 1.4881 1.1471 C 0 0 0 0 0 0 -0.1741 1.0485 -0.1724 C 0 0 0 0 0 0 -0.8888 1.6252 -1.3840 C 0 0 0 0 0 0 -0.3875 2.7981 -1.9871 C 0 0 0 0 0 0 -1.0269 3.3533 -3.1181 C 0 0 0 0 0 0 -2.1718 2.7349 -3.6490 C 0 0 0 0 0 0 -2.6777 1.5661 -3.0477 C 0 0 0 0 0 0 -2.0448 1.0119 -1.9190 C 0 0 0 0 0 0 -2.5672 -0.1136 -1.3530 O 0 0 0 0 0 0 -2.8143 3.2469 -4.7449 O 0 0 0 0 0 0 -2.3596 4.3936 -5.3631 C 0 0 0 0 0 0 -1.2676 5.0957 -4.9364 C 0 0 0 0 0 0 -0.5168 4.5807 -3.7656 C 0 0 0 0 0 0 0.4915 5.1448 -3.3334 O 0 0 0 0 0 0 -0.7304 6.2269 -5.6474 C 0 0 0 0 0 0 -0.5002 7.4726 -5.1353 C 0 0 0 0 0 0 0.0153 8.2267 -6.2276 C 0 0 0 0 0 0 0.0597 7.3865 -7.3109 C 0 0 0 0 0 0 -0.3883 6.1431 -6.9602 O 0 0 0 0 0 0 0.4902 7.6394 -8.6832 C 0 0 0 0 0 0 0.9093 8.7358 -9.0579 O 0 0 0 0 0 0 0.3783 6.5545 -9.4699 O 0 0 0 0 0 0 0.7498 6.6454 -10.8329 C 0 0 0 0 0 0 0.5142 5.2918 -11.5086 C 0 0 0 0 0 0 -3.2095 4.8137 -6.5102 C 0 0 0 0 0 0 -3.2347 5.9388 -7.0115 O 0 0 0 0 0 0 -4.0171 3.8152 -6.9161 O 0 0 0 0 0 0 -4.9233 4.0374 -7.9823 C 0 0 0 0 0 0 -5.7088 2.7508 -8.2484 C 0 0 0 0 0 0 -0.8004 2.5738 1.2482 H 0 0 0 0 0 0 -1.8610 1.1692 1.2094 H 0 0 0 0 0 0 -0.2898 1.0664 2.0012 H 0 0 0 0 0 0 -0.1518 -0.0395 -0.2426 H 0 0 0 0 0 0 0.8699 1.3646 -0.1889 H 0 0 0 0 0 0 0.4933 3.2772 -1.5822 H 0 0 0 0 0 0 -3.5598 1.0935 -3.4546 H 0 0 0 0 0 0 -2.1183 -0.3662 -0.5617 H 0 0 0 0 0 0 -0.6770 7.7975 -4.1200 H 0 0 0 0 0 0 0.3178 9.2640 -6.2335 H 0 0 0 0 0 0 0.1612 7.4202 -11.3266 H 0 0 0 0 0 0 1.8003 6.9293 -10.9124 H 0 0 0 0 0 0 1.1072 4.5093 -11.0346 H 0 0 0 0 0 0 -0.5350 5.0019 -11.4478 H 0 0 0 0 0 0 0.7910 5.3306 -12.5621 H 0 0 0 0 0 0 -5.6053 4.8495 -7.7259 H 0 0 0 0 0 0 -4.3762 4.3373 -8.8774 H 0 0 0 0 0 0 -6.4166 2.8904 -9.0653 H 0 0 0 0 0 0 -5.0404 1.9334 -8.5196 H 0 0 0 0 0 0 -6.2714 2.4465 -7.3655 H 0 0 0 0 0 0 1 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 13 1 0 0 0 5 6 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 9 37 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 2 0 0 0 15 19 1 0 0 0 15 16 2 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 20 21 2 0 0 0 20 22 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 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 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 29 49 1 0 0 0 M END > ZINC00630538 > 2.28113 > 6.96383e-05 > 1 > ZINC00630538-52 $$$$ ZINC00633224 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.2113 6.0075 0.9804 C 0 0 0 0 0 0 -7.1756 4.4770 0.9793 C 0 0 0 0 0 0 -5.9256 4.0417 0.4746 O 0 0 0 0 0 0 -5.6813 2.7247 0.3786 C 0 0 0 0 0 0 -6.4718 1.8371 0.7033 O 0 0 0 0 0 0 -4.2867 2.4302 -0.1900 C 0 0 2 0 0 0 -3.5931 2.9779 0.4473 H 0 0 0 0 0 0 -4.1548 2.9400 -1.6364 C 0 0 0 0 0 0 -3.8808 0.6523 -0.0841 S 0 0 0 0 0 0 -2.1206 0.7232 -0.0028 C 0 0 0 0 0 0 -1.4134 1.8585 0.0426 N 0 0 0 0 0 0 -0.1002 1.4166 0.1255 C 0 0 0 0 0 0 -0.0494 0.0656 0.1331 C 0 0 0 0 0 0 -1.3585 -0.3988 0.0361 N 0 0 0 0 0 0 -1.8134 -1.7828 -0.0007 C 0 0 0 0 0 0 -1.9827 -2.3601 1.4112 C 0 0 0 0 0 0 -2.4279 -3.8076 1.3751 C 0 0 0 0 0 0 -3.7989 -4.1314 1.4489 C 0 0 0 0 0 0 -4.2089 -5.4782 1.4075 C 0 0 0 0 0 0 -3.2508 -6.5039 1.2907 C 0 0 0 0 0 0 -1.8816 -6.1825 1.2139 C 0 0 0 0 0 0 -1.4703 -4.8362 1.2552 C 0 0 0 0 0 0 1.2100 -0.6708 0.2369 C 0 0 0 0 0 0 1.2731 -1.8969 0.2670 O 0 0 0 0 0 0 2.2921 0.1271 0.3054 N 0 0 0 0 0 0 3.1856 -0.3297 0.3754 H 0 0 0 0 0 0 2.3140 1.4859 0.2962 C 0 0 0 0 0 0 3.3901 2.0755 0.3670 O 0 0 0 0 0 0 1.1161 2.1456 0.2089 N 0 0 0 0 0 0 1.0815 3.6087 0.2002 C 0 0 0 0 0 0 -6.4187 6.4173 1.6067 H 0 0 0 0 0 0 -7.0832 6.4030 -0.0274 H 0 0 0 0 0 0 -8.1639 6.3722 1.3646 H 0 0 0 0 0 0 -7.9832 4.0818 0.3611 H 0 0 0 0 0 0 -7.3200 4.0956 1.9913 H 0 0 0 0 0 0 -4.8403 2.4151 -2.3023 H 0 0 0 0 0 0 -4.3718 4.0063 -1.7054 H 0 0 0 0 0 0 -3.1435 2.7912 -2.0138 H 0 0 0 0 0 0 -2.7540 -1.8431 -0.5487 H 0 0 0 0 0 0 -1.1023 -2.3764 -0.5750 H 0 0 0 0 0 0 -1.0432 -2.2950 1.9617 H 0 0 0 0 0 0 -2.7101 -1.7729 1.9736 H 0 0 0 0 0 0 -4.5407 -3.3499 1.5351 H 0 0 0 0 0 0 -5.2594 -5.7240 1.4644 H 0 0 0 0 0 0 -3.5661 -7.5368 1.2587 H 0 0 0 0 0 0 -1.1462 -6.9686 1.1221 H 0 0 0 0 0 0 -0.4181 -4.5950 1.1913 H 0 0 0 0 0 0 1.5107 4.0042 1.1217 H 0 0 0 0 0 0 1.6617 3.9985 -0.6372 H 0 0 0 0 0 0 0.0689 4.0022 0.1113 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 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 41 1 0 0 0 16 42 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 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00633224 > 6_S_9_4_8_7 > -38.8132 > 0.000101026 > 1 > 6_S_9_4_8_7 > 6_S_9_4_8_7 > ZINC00633224-53 $$$$ ZINC00633224 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.0352 1.1547 2.3308 C 0 0 0 0 0 0 -4.8688 2.0876 1.9961 C 0 0 0 0 0 0 -4.7400 2.1797 0.5870 O 0 0 0 0 0 0 -3.6882 2.8137 0.0536 C 0 0 0 0 0 0 -2.7203 3.2544 0.6766 O 0 0 0 0 0 0 -3.6810 2.8209 -1.4806 C 0 0 2 0 0 0 -3.0950 3.6890 -1.7821 H 0 0 0 0 0 0 -5.0829 2.9621 -2.0965 C 0 0 0 0 0 0 -2.8286 1.3391 -2.1089 S 0 0 0 0 0 0 -1.3922 1.1329 -1.1036 C 0 0 0 0 0 0 0.4844 1.5648 -0.0428 C 0 0 0 0 0 0 0.0761 0.3289 0.3121 C 0 0 0 0 0 0 -1.0880 0.0493 -0.3565 N 0 0 0 0 0 0 -1.9179 -1.1659 -0.2905 C 0 0 0 0 0 0 -2.9228 -1.1067 0.8679 C 0 0 0 0 0 0 -3.8103 -2.3309 0.9068 C 0 0 0 0 0 0 -5.0587 -2.3210 0.2494 C 0 0 0 0 0 0 -5.8833 -3.4621 0.2847 C 0 0 0 0 0 0 -5.4622 -4.6151 0.9747 C 0 0 0 0 0 0 -4.2155 -4.6279 1.6294 C 0 0 0 0 0 0 -3.3896 -3.4877 1.5956 C 0 0 0 0 0 0 0.8683 -0.4552 1.3063 C 0 0 0 0 0 0 0.5295 -1.5706 1.6838 O 0 0 0 0 0 0 1.9691 0.1793 1.7484 N 0 0 0 0 0 0 2.5337 -0.3195 2.4189 H 0 0 0 0 0 0 2.4057 1.4156 1.4053 C 0 0 0 0 0 0 3.4331 1.8595 1.9001 O 0 0 0 0 0 0 1.6654 2.1317 0.5043 N 0 0 0 0 0 0 2.0995 3.4799 0.1234 C 0 0 0 0 0 0 -6.9703 1.5275 1.9118 H 0 0 0 0 0 0 -5.8677 0.1518 1.9370 H 0 0 0 0 0 0 -6.1666 1.0688 3.4097 H 0 0 0 0 0 0 -3.9480 1.7020 2.4364 H 0 0 0 0 0 0 -5.0435 3.0796 2.4151 H 0 0 0 0 0 0 -5.6929 2.0759 -1.9153 H 0 0 0 0 0 0 -5.6147 3.8204 -1.6833 H 0 0 0 0 0 0 -5.0230 3.1030 -3.1758 H 0 0 0 0 0 0 -2.4373 -1.2968 -1.2414 H 0 0 0 0 0 0 -1.2631 -2.0322 -0.1858 H 0 0 0 0 0 0 -2.4037 -1.0173 1.8231 H 0 0 0 0 0 0 -3.5545 -0.2249 0.7743 H 0 0 0 0 0 0 -5.3921 -1.4428 -0.2847 H 0 0 0 0 0 0 -6.8402 -3.4553 -0.2177 H 0 0 0 0 0 0 -6.0955 -5.4906 1.0015 H 0 0 0 0 0 0 -3.8940 -5.5142 2.1577 H 0 0 0 0 0 0 -2.4338 -3.5092 2.1001 H 0 0 0 0 0 0 3.0992 3.4510 -0.3155 H 0 0 0 0 0 0 1.4385 3.9561 -0.5996 H 0 0 0 0 0 0 2.1463 4.1284 1.0009 H 0 0 0 0 0 0 -0.4300 2.0594 -0.9332 N 0 3 0 0 0 0 -0.4318 2.9742 -1.3644 H 0 0 0 0 0 0 1 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 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 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 50 2 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 22 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 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 18 43 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 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 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00633224 > 6_S_9_4_8_7 > -30.5581 > 0.000115261 > 1 > 6_S_9_4_8_7 > 6_S_9_4_8_7 > ZINC00633224-54 $$$$ ZINC00633233 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -4.0081 5.6237 0.3151 C 0 0 0 0 0 0 -3.0352 4.4439 0.2272 C 0 0 0 0 0 0 -1.3135 4.9952 0.4011 S 0 0 0 0 0 0 -0.4823 3.4475 0.1946 C 0 0 0 0 0 0 -1.1080 2.2642 0.1711 N 0 0 0 0 0 0 -0.0715 1.3585 -0.0100 C 0 0 0 0 0 0 1.1179 1.9980 -0.0727 C 0 0 0 0 0 0 0.8652 3.3601 0.0629 N 0 0 0 0 0 0 1.8298 4.4558 0.0454 C 0 0 0 0 0 0 2.2231 4.8745 -1.3857 C 0 0 2 0 0 0 2.7637 4.0515 -1.8562 H 0 0 0 0 0 0 3.1114 6.1299 -1.3855 C 0 0 0 0 0 0 3.7533 6.2354 -2.6467 O 0 0 0 0 0 0 4.5790 7.3148 -2.8790 C 0 0 0 0 0 0 4.8924 8.2966 -1.9051 C 0 0 0 0 0 0 5.7475 9.3698 -2.2213 C 0 0 0 0 0 0 6.2999 9.4762 -3.5104 C 0 0 0 0 0 0 5.9964 8.5070 -4.4838 C 0 0 0 0 0 0 5.1403 7.4307 -4.1708 C 0 0 0 0 0 0 4.8180 6.3914 -5.2272 C 0 0 0 0 0 0 1.0496 5.1271 -2.1410 O 0 0 0 0 0 0 2.3808 1.2895 -0.2657 C 0 0 0 0 0 0 3.4679 1.8597 -0.3183 O 0 0 0 0 0 0 2.2356 -0.0444 -0.3727 N 0 0 0 0 0 0 3.0751 -0.5809 -0.5105 H 0 0 0 0 0 0 1.0760 -0.7516 -0.3175 C 0 0 0 0 0 0 1.1068 -1.9752 -0.4314 O 0 0 0 0 0 0 -0.0906 -0.0571 -0.1311 N 0 0 0 0 0 0 -1.3674 -0.7690 -0.0639 C 0 0 0 0 0 0 -3.9208 6.1342 1.2745 H 0 0 0 0 0 0 -3.8139 6.3521 -0.4726 H 0 0 0 0 0 0 -5.0391 5.2857 0.2097 H 0 0 0 0 0 0 -3.1507 3.9339 -0.7302 H 0 0 0 0 0 0 -3.2593 3.7164 1.0084 H 0 0 0 0 0 0 1.4174 5.3049 0.5900 H 0 0 0 0 0 0 2.7140 4.1554 0.6080 H 0 0 0 0 0 0 2.5236 7.0211 -1.1589 H 0 0 0 0 0 0 3.8778 6.0269 -0.6153 H 0 0 0 0 0 0 4.4925 8.2503 -0.9045 H 0 0 0 0 0 0 5.9808 10.1127 -1.4726 H 0 0 0 0 0 0 6.9562 10.2995 -3.7531 H 0 0 0 0 0 0 6.4241 8.5941 -5.4720 H 0 0 0 0 0 0 3.7408 6.3423 -5.3891 H 0 0 0 0 0 0 5.2962 6.6210 -6.1793 H 0 0 0 0 0 0 5.1580 5.4081 -4.9015 H 0 0 0 0 0 0 0.6680 5.9467 -1.8629 H 0 0 0 0 0 0 -1.5564 -1.2974 -0.9992 H 0 0 0 0 0 0 -1.3532 -1.5033 0.7426 H 0 0 0 0 0 0 -2.2092 -0.0998 0.1141 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 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 12 1 0 0 0 10 21 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 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 43 1 0 0 0 20 44 1 0 0 0 20 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 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00633233 > 10_R_21_12_9_11 > -33.0681 > 6.77103e-05 > 1 > 10_R_21_12_9_11 > 10_R_21_12_9_11 > ZINC00633233-55 $$$$ ZINC00633233 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.3078 6.8574 -0.1948 C 0 0 0 0 0 0 -1.3443 5.6821 -0.3799 C 0 0 0 0 0 0 -1.3911 4.5620 1.0471 S 0 0 0 0 0 0 -0.4847 3.1173 0.5994 C 0 0 0 0 0 0 -0.0833 1.0014 0.1604 C 0 0 0 0 0 0 1.0875 1.6690 0.1124 C 0 0 0 0 0 0 0.8440 2.9924 0.3785 N 0 0 0 0 0 0 1.8034 4.1157 0.3802 C 0 0 0 0 0 0 2.2624 4.4955 -1.0457 C 0 0 2 0 0 0 3.0446 3.8090 -1.3731 H 0 0 0 0 0 0 2.7965 5.9301 -1.1406 C 0 0 0 0 0 0 3.3646 6.0680 -2.4341 O 0 0 0 0 0 0 3.9118 7.2847 -2.7838 C 0 0 0 0 0 0 3.9431 8.4133 -1.9255 C 0 0 0 0 0 0 4.5179 9.6241 -2.3570 C 0 0 0 0 0 0 5.0679 9.7238 -3.6471 C 0 0 0 0 0 0 5.0438 8.6104 -4.5059 C 0 0 0 0 0 0 4.4696 7.3952 -4.0780 C 0 0 0 0 0 0 4.4551 6.2028 -5.0151 C 0 0 0 0 0 0 1.1687 4.3775 -1.9388 O 0 0 0 0 0 0 2.3453 0.9329 -0.2116 C 0 0 0 0 0 0 3.4389 1.4857 -0.2491 O 0 0 0 0 0 0 2.1653 -0.3797 -0.4444 N 0 0 0 0 0 0 2.9913 -0.9115 -0.6720 H 0 0 0 0 0 0 1.0025 -1.0747 -0.4057 C 0 0 0 0 0 0 1.0003 -2.2750 -0.6444 O 0 0 0 0 0 0 -0.1430 -0.3945 -0.0930 N 0 0 0 0 0 0 -1.4188 -1.1160 -0.0384 C 0 0 0 0 0 0 -3.3371 6.5144 -0.0858 H 0 0 0 0 0 0 -2.0543 7.4409 0.6910 H 0 0 0 0 0 0 -2.2724 7.5292 -1.0532 H 0 0 0 0 0 0 -0.3314 6.0596 -0.5098 H 0 0 0 0 0 0 -1.5979 5.1265 -1.2834 H 0 0 0 0 0 0 1.3422 4.9718 0.8732 H 0 0 0 0 0 0 2.6608 3.8428 0.9977 H 0 0 0 0 0 0 1.9981 6.6557 -0.9757 H 0 0 0 0 0 0 3.5662 6.0883 -0.3831 H 0 0 0 0 0 0 3.5351 8.3829 -0.9275 H 0 0 0 0 0 0 4.5384 10.4793 -1.6969 H 0 0 0 0 0 0 5.5098 10.6531 -3.9782 H 0 0 0 0 0 0 5.4707 8.6960 -5.4950 H 0 0 0 0 0 0 3.4289 5.9125 -5.2394 H 0 0 0 0 0 0 4.9587 6.4261 -5.9560 H 0 0 0 0 0 0 4.9614 5.3548 -4.5537 H 0 0 0 0 0 0 1.4493 4.7905 -2.7496 H 0 0 0 0 0 0 -1.6526 -1.5523 -1.0119 H 0 0 0 0 0 0 -1.3662 -1.9347 0.6825 H 0 0 0 0 0 0 -2.2581 -0.4836 0.2481 H 0 0 0 0 0 0 -1.0583 1.9076 0.4759 N 0 3 0 0 0 0 -2.0480 1.7379 0.5982 H 0 0 0 0 0 0 1 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 7 1 0 0 0 4 49 2 0 0 0 5 27 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 21 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 11 1 0 0 0 9 20 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 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 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 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00633233 > 9_R_20_11_8_10 > -27.0444 > 8.06771e-05 > 1 > 9_R_20_11_8_10 > 9_R_20_11_8_10 > ZINC00633233-56 $$$$ ZINC00633289 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.6554 1.2631 -5.7667 C 0 0 0 0 0 0 -1.1936 0.9107 -5.9647 C 0 0 0 0 0 0 -0.7064 0.6405 -7.2605 C 0 0 0 0 0 0 0.6482 0.3140 -7.4534 C 0 0 0 0 0 0 1.5181 0.2568 -6.3497 C 0 0 0 0 0 0 1.0352 0.5259 -5.0545 C 0 0 0 0 0 0 -0.3281 0.8570 -4.8489 C 0 0 0 0 0 0 -0.8765 1.1311 -3.6139 O 0 0 0 0 0 0 -0.0210 1.1617 -2.4821 C 0 0 0 0 0 0 -0.8543 1.5226 -1.2408 C 0 0 1 0 0 0 -1.7990 0.9771 -1.2713 H 0 0 0 0 0 0 -0.1157 1.1624 0.0643 C 0 0 0 0 0 0 -0.8128 1.6420 1.2542 N 0 0 0 0 0 0 -1.8897 1.0497 1.9077 C 0 0 0 0 0 0 -2.6115 -0.1841 1.6062 C 0 0 0 0 0 0 -2.3160 -0.9217 0.6690 O 0 0 0 0 0 0 -3.6226 -0.4351 2.4587 N 0 0 0 0 0 0 -4.1557 -1.2718 2.2938 H 0 0 0 0 0 0 -4.0076 0.3200 3.5215 C 0 0 0 0 0 0 -4.9566 -0.0455 4.2121 O 0 0 0 0 0 0 -3.3063 1.4686 3.7797 N 0 0 0 0 0 0 -2.2201 1.8485 2.9466 C 0 0 0 0 0 0 -1.3824 2.9537 3.0019 N 0 0 0 0 0 0 -0.5655 2.7771 1.9559 C 0 0 0 0 0 0 0.7299 3.8981 1.5015 S 0 0 0 0 0 0 0.7955 4.9933 2.9553 C 0 0 0 0 0 0 1.4629 4.2934 4.1493 C 0 0 0 0 0 0 1.5390 6.2857 2.5946 C 0 0 0 0 0 0 -3.6777 2.3184 4.9117 C 0 0 0 0 0 0 -1.1414 2.9113 -1.2523 O 0 0 0 0 0 0 -2.7447 2.2399 -5.2903 H 0 0 0 0 0 0 -3.1955 1.2941 -6.7129 H 0 0 0 0 0 0 -3.1347 0.5257 -5.1226 H 0 0 0 0 0 0 -1.3696 0.6826 -8.1122 H 0 0 0 0 0 0 1.0185 0.1075 -8.4472 H 0 0 0 0 0 0 2.5583 0.0052 -6.4964 H 0 0 0 0 0 0 1.7343 0.4685 -4.2352 H 0 0 0 0 0 0 0.7990 1.8690 -2.6180 H 0 0 0 0 0 0 0.4100 0.1680 -2.3483 H 0 0 0 0 0 0 0.0101 0.0823 0.1414 H 0 0 0 0 0 0 0.8955 1.5686 0.0529 H 0 0 0 0 0 0 -0.2253 5.2676 3.2254 H 0 0 0 0 0 0 1.4959 4.9500 5.0190 H 0 0 0 0 0 0 0.9188 3.3960 4.4436 H 0 0 0 0 0 0 2.4862 3.9992 3.9148 H 0 0 0 0 0 0 1.0519 6.7968 1.7636 H 0 0 0 0 0 0 1.5600 6.9768 3.4377 H 0 0 0 0 0 0 2.5697 6.0831 2.3022 H 0 0 0 0 0 0 -4.6942 2.6935 4.7864 H 0 0 0 0 0 0 -3.6382 1.7527 5.8435 H 0 0 0 0 0 0 -3.0182 3.1796 5.0206 H 0 0 0 0 0 0 -0.3412 3.3971 -1.3883 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 9 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 30 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 24 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 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 29 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 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 28 46 1 0 0 0 28 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 30 52 1 0 0 0 M END > ZINC00633289 > 10_R_30_9_12_11 > -31.6588 > 5.28166e-05 > 1 > 10_R_30_9_12_11 > 10_R_30_9_12_11 > ZINC00633289-57 $$$$ ZINC00633289 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6144 1.1994 -5.5906 C 0 0 0 0 0 0 -1.1154 1.1259 -5.8087 C 0 0 0 0 0 0 -0.6016 1.1223 -7.1223 C 0 0 0 0 0 0 0.7860 1.0518 -7.3402 C 0 0 0 0 0 0 1.6636 0.9844 -6.2437 C 0 0 0 0 0 0 1.1555 0.9881 -4.9306 C 0 0 0 0 0 0 -0.2419 1.0597 -4.6991 C 0 0 0 0 0 0 -0.8136 1.0702 -3.4441 O 0 0 0 0 0 0 0.0392 0.9811 -2.3128 C 0 0 0 0 0 0 -0.8649 1.0134 -1.0744 C 0 0 1 0 0 0 -1.6778 0.2969 -1.2063 H 0 0 0 0 0 0 -0.1046 0.6885 0.2306 C 0 0 0 0 0 0 -0.7774 1.2562 1.4161 N 0 0 0 0 0 0 -1.9016 0.8036 2.0536 C 0 0 0 0 0 0 -2.7648 -0.3906 1.8185 C 0 0 0 0 0 0 -2.5154 -1.2207 0.9514 O 0 0 0 0 0 0 -3.8258 -0.4662 2.6423 N 0 0 0 0 0 0 -4.4355 -1.2591 2.5143 H 0 0 0 0 0 0 -4.1749 0.4021 3.6227 C 0 0 0 0 0 0 -5.1787 0.1964 4.2919 O 0 0 0 0 0 0 -3.3761 1.4942 3.8298 N 0 0 0 0 0 0 -2.2286 1.6886 3.0163 C 0 0 0 0 0 0 -0.4221 2.4234 1.9981 C 0 0 0 0 0 0 0.9568 3.4396 1.5565 S 0 0 0 0 0 0 0.9188 4.9655 2.5431 C 0 0 0 0 0 0 1.3325 4.6969 3.9979 C 0 0 0 0 0 0 1.8251 6.0220 1.9003 C 0 0 0 0 0 0 -3.7267 2.4564 4.8798 C 0 0 0 0 0 0 -1.4266 2.3117 -0.9849 O 0 0 0 0 0 0 -2.8712 2.1061 -5.0430 H 0 0 0 0 0 0 -3.1575 1.2077 -6.5360 H 0 0 0 0 0 0 -2.9536 0.3393 -5.0130 H 0 0 0 0 0 0 -1.2686 1.1726 -7.9711 H 0 0 0 0 0 0 1.1761 1.0486 -8.3482 H 0 0 0 0 0 0 2.7296 0.9296 -6.4114 H 0 0 0 0 0 0 1.8656 0.9350 -4.1204 H 0 0 0 0 0 0 0.7598 1.8010 -2.2878 H 0 0 0 0 0 0 0.5906 0.0395 -2.3431 H 0 0 0 0 0 0 -0.0054 -0.3902 0.3607 H 0 0 0 0 0 0 0.9135 1.0765 0.1842 H 0 0 0 0 0 0 -0.1016 5.3499 2.5229 H 0 0 0 0 0 0 1.2933 5.6129 4.5897 H 0 0 0 0 0 0 0.6951 3.9639 4.4886 H 0 0 0 0 0 0 2.3575 4.3255 4.0491 H 0 0 0 0 0 0 1.5201 6.2323 0.8743 H 0 0 0 0 0 0 1.7915 6.9636 2.4497 H 0 0 0 0 0 0 2.8648 5.6929 1.8723 H 0 0 0 0 0 0 -4.6888 2.9246 4.6616 H 0 0 0 0 0 0 -3.8188 1.9551 5.8458 H 0 0 0 0 0 0 -2.9912 3.2514 4.9963 H 0 0 0 0 0 0 -1.6563 2.5594 -1.8747 H 0 0 0 0 0 0 -1.3019 2.6955 2.9804 N 0 3 0 0 0 0 -1.2715 3.5232 3.5588 H 0 0 0 0 0 0 1 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 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 12 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 23 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 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 28 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 52 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 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 27 45 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 28 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00633289 > 10_R_29_9_12_11 > -25.1813 > 7.574e-05 > 1 > 10_R_29_9_12_11 > 10_R_29_9_12_11 > ZINC00633289-58 $$$$ ZINC00634461 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 9.7689 -7.1168 2.2423 C 0 0 0 0 0 0 8.6897 -6.0559 2.1229 C 0 0 0 0 0 0 8.8936 -4.9552 1.2664 C 0 0 0 0 0 0 7.9109 -3.9566 1.1364 C 0 0 0 0 0 0 6.7048 -4.0425 1.8707 C 0 0 0 0 0 0 6.5012 -5.1509 2.7201 C 0 0 0 0 0 0 7.4832 -6.1551 2.8541 C 0 0 0 0 0 0 7.2282 -7.3289 3.7831 C 0 0 0 0 0 0 5.6525 -3.0885 1.7897 N 0 0 0 0 0 0 5.6504 -1.8510 1.2639 C 0 0 0 0 0 0 6.6217 -1.3016 0.7497 O 0 0 0 0 0 0 4.3311 -1.0934 1.3480 C 0 0 0 0 0 0 3.9763 -0.4235 0.0135 C 0 0 0 0 0 0 2.6582 0.3068 0.1078 C 0 0 0 0 0 0 2.5908 1.7041 0.1752 C 0 0 0 0 0 0 1.3051 2.2650 0.2783 C 0 0 0 0 0 0 0.2111 1.4798 0.3159 N 0 0 0 0 0 0 0.3999 0.1753 0.2512 C 0 0 0 0 0 0 1.5575 -0.4583 0.1543 N 0 0 0 0 0 0 -0.7416 -0.5729 0.3013 N 0 0 0 0 0 0 -0.8143 -1.9155 0.2576 C 0 0 0 0 0 0 -0.9353 -3.0663 0.2318 N 0 0 0 0 0 0 1.0464 3.7770 0.3583 C 0 0 0 0 0 0 0.1707 4.2103 -0.8334 C 0 0 0 0 0 0 0.3337 4.1050 1.6847 C 0 0 0 0 0 0 2.3529 4.5980 0.3080 C 0 0 0 0 0 0 9.3848 -8.0890 1.9331 H 0 0 0 0 0 0 10.6288 -6.8825 1.6143 H 0 0 0 0 0 0 10.1185 -7.1917 3.2721 H 0 0 0 0 0 0 9.8077 -4.8672 0.6974 H 0 0 0 0 0 0 8.1070 -3.1390 0.4599 H 0 0 0 0 0 0 5.5826 -5.2343 3.2820 H 0 0 0 0 0 0 7.2530 -8.2669 3.2281 H 0 0 0 0 0 0 7.9868 -7.3679 4.5650 H 0 0 0 0 0 0 6.2541 -7.2528 4.2666 H 0 0 0 0 0 0 4.7843 -3.3731 2.2131 H 0 0 0 0 0 0 4.4133 -0.3388 2.1303 H 0 0 0 0 0 0 3.5254 -1.7675 1.6416 H 0 0 0 0 0 0 3.9085 -1.1693 -0.7798 H 0 0 0 0 0 0 4.7581 0.2759 -0.2857 H 0 0 0 0 0 0 3.4912 2.2976 0.1463 H 0 0 0 0 0 0 -1.5804 -0.0249 0.3685 H 0 0 0 0 0 0 -0.7947 3.7030 -0.8220 H 0 0 0 0 0 0 -0.0244 5.2824 -0.8211 H 0 0 0 0 0 0 0.6520 3.9680 -1.7813 H 0 0 0 0 0 0 0.9318 3.7876 2.5394 H 0 0 0 0 0 0 0.1444 5.1734 1.7866 H 0 0 0 0 0 0 -0.6278 3.5952 1.7554 H 0 0 0 0 0 0 2.8993 4.4221 -0.6193 H 0 0 0 0 0 0 2.1515 5.6678 0.3647 H 0 0 0 0 0 0 3.0127 4.3502 1.1402 H 0 0 0 0 0 0 1 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 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 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 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 42 1 0 0 0 21 22 3 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC00634461 > -163.57 > 4.88528e-05 > 1 > ZINC00634461-59 $$$$ ZINC00635377 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 0.3418 -6.3473 -1.0425 C 0 0 0 0 0 0 0.2436 -4.8203 -1.1396 C 0 0 0 0 0 0 0.2408 -4.1387 0.2364 C 0 0 0 0 0 0 0.1536 -2.6258 0.1238 C 0 0 0 0 0 0 1.3432 -1.8683 0.1140 C 0 0 0 0 0 0 1.2953 -0.4625 0.0074 C 0 0 0 0 0 0 0.0514 0.1877 -0.0920 C 0 0 0 0 0 0 -1.1370 -0.5686 -0.0855 C 0 0 0 0 0 0 -1.1018 -1.9820 0.0208 C 0 0 0 0 0 0 -2.2298 -2.7764 0.0261 O 0 0 0 0 0 0 -3.4977 -2.1507 -0.1028 C 0 0 0 0 0 0 -0.0384 1.5539 -0.2016 O 0 0 0 0 0 0 1.0965 2.3277 -0.1864 C 0 0 0 0 0 0 2.3573 1.8258 -0.0702 C 0 0 0 0 0 0 2.5324 0.3506 -0.0024 C 0 0 0 0 0 0 3.6451 -0.1819 0.0371 O 0 0 0 0 0 0 3.5194 2.6743 -0.1091 C 0 0 0 0 0 0 3.7801 3.6537 -1.0268 C 0 0 0 0 0 0 5.0314 4.2059 -0.6307 C 0 0 0 0 0 0 5.4324 3.5264 0.4912 C 0 0 0 0 0 0 4.5011 2.5827 0.8266 O 0 0 0 0 0 0 6.6375 3.6765 1.3033 C 0 0 0 0 0 0 7.5059 4.5140 1.0533 O 0 0 0 0 0 0 6.6799 2.8149 2.3336 O 0 0 0 0 0 0 7.7951 2.8290 3.2056 C 0 0 0 0 0 0 7.6084 1.7507 4.2765 C 0 0 0 0 0 0 0.7777 3.6723 -0.2736 N 0 0 0 0 0 0 0.3395 -6.8005 -2.0341 H 0 0 0 0 0 0 1.2598 -6.6530 -0.5398 H 0 0 0 0 0 0 -0.5000 -6.7613 -0.4866 H 0 0 0 0 0 0 -0.6655 -4.5506 -1.6791 H 0 0 0 0 0 0 1.0771 -4.4413 -1.7325 H 0 0 0 0 0 0 1.1450 -4.4038 0.7855 H 0 0 0 0 0 0 -0.5920 -4.5055 0.8379 H 0 0 0 0 0 0 2.2996 -2.3674 0.1871 H 0 0 0 0 0 0 -2.0690 -0.0321 -0.1662 H 0 0 0 0 0 0 -3.5809 -1.6088 -1.0458 H 0 0 0 0 0 0 -4.2767 -2.9129 -0.0915 H 0 0 0 0 0 0 -3.6919 -1.4691 0.7263 H 0 0 0 0 0 0 3.1623 3.9258 -1.8708 H 0 0 0 0 0 0 5.5870 5.0016 -1.1059 H 0 0 0 0 0 0 8.7098 2.6436 2.6404 H 0 0 0 0 0 0 7.8892 3.8111 3.6713 H 0 0 0 0 0 0 8.4539 1.7354 4.9641 H 0 0 0 0 0 0 6.7048 1.9301 4.8596 H 0 0 0 0 0 0 7.5254 0.7618 3.8250 H 0 0 0 0 0 0 -0.1851 3.9715 -0.2092 H 0 0 0 0 0 0 1.4689 4.3824 -0.0730 H 0 0 0 0 0 0 1 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 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 35 1 0 0 0 6 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 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 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 17 1 0 0 0 15 16 2 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 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 44 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 > ZINC00635377 > 39.5318 > 5.83024e-05 > 1 > ZINC00635377-60 $$$$ ZINC00636545 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.5541 1.2468 -3.9958 C 0 0 0 0 0 0 -1.4811 0.9151 -2.9531 C 0 0 0 0 0 0 -1.8084 -0.3477 -2.1441 C 0 0 0 0 0 0 -0.7338 -0.6675 -1.1172 C 0 0 0 0 0 0 -0.8736 -0.1821 0.1989 C 0 0 0 0 0 0 0.0917 -0.4553 1.1931 C 0 0 0 0 0 0 1.2089 -1.2591 0.8550 C 0 0 0 0 0 0 1.3619 -1.7326 -0.4638 C 0 0 0 0 0 0 0.4029 -1.4357 -1.4508 C 0 0 0 0 0 0 0.5893 -1.8952 -2.7221 O 0 0 0 0 0 0 2.1656 -1.5855 1.7779 O 0 0 0 0 0 0 -0.0882 0.0964 2.5355 C 0 0 0 0 0 0 -0.4517 1.3311 3.0021 C 0 0 0 0 0 0 -0.4549 1.2030 4.4180 C 0 0 0 0 0 0 -0.1110 -0.0231 4.7801 N 0 0 0 0 0 0 0.1267 -0.7310 3.5943 O 0 0 0 0 0 0 -0.7587 2.2281 5.4706 C 0 0 0 0 0 0 -0.7163 2.5301 2.2190 C 0 0 0 0 0 0 -1.4535 3.6623 2.4328 C 0 0 0 0 0 0 -1.2964 4.4654 1.2667 C 0 0 0 0 0 0 -0.4674 3.7757 0.4249 C 0 0 0 0 0 0 -0.1070 2.5987 1.0064 O 0 0 0 0 0 0 0.0401 4.0976 -0.9058 C 0 0 0 0 0 0 -0.2697 5.1250 -1.5100 O 0 0 0 0 0 0 0.8609 3.1448 -1.3796 O 0 0 0 0 0 0 1.4331 3.2831 -2.6659 C 0 0 0 0 0 0 2.3666 2.0956 -2.9198 C 0 0 0 0 0 0 -3.5237 1.4143 -3.5256 H 0 0 0 0 0 0 -2.2938 2.1519 -4.5456 H 0 0 0 0 0 0 -2.6673 0.4399 -4.7206 H 0 0 0 0 0 0 -1.3723 1.7594 -2.2721 H 0 0 0 0 0 0 -0.5191 0.7964 -3.4522 H 0 0 0 0 0 0 -1.9505 -1.2029 -2.8052 H 0 0 0 0 0 0 -2.7605 -0.2161 -1.6279 H 0 0 0 0 0 0 -1.7314 0.4225 0.4546 H 0 0 0 0 0 0 2.2248 -2.3301 -0.7197 H 0 0 0 0 0 0 -0.0915 -1.6238 -3.3167 H 0 0 0 0 0 0 1.9215 -1.3759 2.6701 H 0 0 0 0 0 0 -0.2480 3.1672 5.2592 H 0 0 0 0 0 0 -1.8284 2.4292 5.5191 H 0 0 0 0 0 0 -0.4385 1.8940 6.4579 H 0 0 0 0 0 0 -2.0413 3.8862 3.3107 H 0 0 0 0 0 0 -1.7321 5.4320 1.0585 H 0 0 0 0 0 0 0.6446 3.3140 -3.4191 H 0 0 0 0 0 0 1.9882 4.2203 -2.7296 H 0 0 0 0 0 0 1.8304 1.1486 -2.8507 H 0 0 0 0 0 0 2.8141 2.1563 -3.9116 H 0 0 0 0 0 0 3.1750 2.0711 -2.1887 H 0 0 0 0 0 0 1 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 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 12 1 0 0 0 7 8 2 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 10 37 1 0 0 0 11 38 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 18 1 0 0 0 14 15 2 0 0 0 14 17 1 0 0 0 15 16 1 0 0 0 17 39 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 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 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 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 > ZINC00636545 > 8.36695 > 6.38421e-05 > 1 > ZINC00636545-61 $$$$ ZINC00636631 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 11.5610 6.5641 -0.0763 C 0 0 0 0 0 0 10.0426 6.3609 -0.0632 C 0 0 0 0 0 0 9.3284 7.6272 -0.0490 N 0 0 0 0 0 0 7.9723 7.7944 -0.0351 C 0 0 0 0 0 0 7.1921 6.7206 -0.0339 N 0 0 0 0 0 0 5.8722 6.9346 -0.0201 C 0 0 0 0 0 0 4.8518 6.0752 -0.0154 N 0 0 0 0 0 0 3.7942 6.9277 -0.0003 C 0 0 0 0 0 0 4.0006 8.2319 0.0054 N 0 0 0 0 0 0 5.3627 8.2349 -0.0076 N 0 0 0 0 0 0 6.2268 9.2719 -0.0097 C 0 0 0 0 0 0 7.5102 9.0851 -0.0230 N 0 0 0 0 0 0 5.7242 10.5213 0.0025 N 0 0 0 0 0 0 6.4692 11.7691 0.0028 C 0 0 0 0 0 0 5.5371 12.9843 0.0190 C 0 0 0 0 0 0 2.1581 6.3054 0.0118 S 0 0 0 0 0 0 2.3812 4.5004 -0.0004 C 0 0 0 0 0 0 1.0668 3.7152 0.0080 C 0 0 0 0 0 0 -0.0132 4.3086 0.0205 O 0 0 0 0 0 0 1.1668 2.2251 0.0003 C 0 0 0 0 0 0 -0.0204 1.4569 0.0087 C 0 0 0 0 0 0 0.0324 0.0497 0.0020 C 0 0 0 0 0 0 1.2762 -0.6110 -0.0119 C 0 0 0 0 0 0 2.4656 0.1438 -0.0227 C 0 0 0 0 0 0 2.4132 1.5515 -0.0159 C 0 0 0 0 0 0 1.3338 -2.1245 -0.0223 C 0 0 0 0 0 0 11.8820 7.1174 -0.9595 H 0 0 0 0 0 0 11.8986 7.1069 0.8072 H 0 0 0 0 0 0 12.0761 5.6029 -0.0869 H 0 0 0 0 0 0 9.7485 5.7787 0.8116 H 0 0 0 0 0 0 9.7320 5.7891 -0.9392 H 0 0 0 0 0 0 9.8651 8.4811 -0.0491 H 0 0 0 0 0 0 4.7113 10.5493 0.0123 H 0 0 0 0 0 0 7.1280 11.7897 0.8725 H 0 0 0 0 0 0 7.1113 11.8001 -0.8790 H 0 0 0 0 0 0 6.1133 13.9101 0.0190 H 0 0 0 0 0 0 4.8889 13.0017 -0.8579 H 0 0 0 0 0 0 4.9058 12.9912 0.9082 H 0 0 0 0 0 0 2.9703 4.2190 0.8719 H 0 0 0 0 0 0 2.9532 4.2288 -0.8871 H 0 0 0 0 0 0 -0.9841 1.9480 0.0200 H 0 0 0 0 0 0 -0.8875 -0.5176 0.0070 H 0 0 0 0 0 0 3.4246 -0.3544 -0.0367 H 0 0 0 0 0 0 3.3478 2.0926 -0.0240 H 0 0 0 0 0 0 1.3312 -2.4937 -1.0481 H 0 0 0 0 0 0 2.2374 -2.4841 0.4708 H 0 0 0 0 0 0 0.4755 -2.5502 0.4984 H 0 0 0 0 0 0 1 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 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 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 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 36 1 0 0 0 15 37 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 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 26 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 M END > ZINC00636631 > -102.548 > 0.000107393 > 1 > ZINC00636631-62 $$$$ ZINC00636927 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 1.9532 1.1435 -0.9950 C 0 0 0 0 0 0 0.4436 0.9866 -0.7108 C 0 0 0 0 0 0 -0.2743 1.0213 -2.0774 C 0 0 0 0 0 0 -0.0252 2.2018 0.1171 C 0 0 0 0 0 0 0.1647 -0.3730 0.0175 C 0 0 2 0 0 0 -1.3403 -0.6685 0.2585 C 0 0 0 0 0 0 -1.5919 -2.0527 0.8872 C 0 0 0 0 0 0 -0.7582 -2.2280 2.1401 C 0 0 0 0 0 0 -1.2000 -2.6121 3.2882 N 0 0 0 0 0 0 -2.5107 -2.9171 3.4438 N 0 0 0 0 0 0 -3.0595 -3.3485 4.5874 C 0 0 0 0 0 0 -2.4275 -3.4803 5.6341 O 0 0 0 0 0 0 -4.5473 -3.7108 4.5486 C 0 0 0 0 0 0 -4.8445 -5.0578 4.0554 N 0 0 0 0 0 0 -5.1651 -6.0200 4.9507 C 0 0 0 0 0 0 -4.3253 -6.2957 6.0553 C 0 0 0 0 0 0 -4.6724 -7.2908 6.9894 C 0 0 0 0 0 0 -5.8663 -8.0191 6.8339 C 0 0 0 0 0 0 -6.7134 -7.7474 5.7436 C 0 0 0 0 0 0 -6.3653 -6.7516 4.8105 C 0 0 0 0 0 0 -4.6128 -5.3440 2.3531 S 0 0 0 0 0 0 -5.7159 -6.1990 1.9009 O 0 0 0 0 0 0 -4.3725 -4.0361 1.7255 O 0 0 0 0 0 0 -3.0708 -6.3039 2.3243 C 0 0 0 0 0 0 0.7076 -1.9280 1.9974 C 0 0 0 0 0 0 0.9229 -0.5418 1.3615 C 0 0 0 0 0 0 2.3552 0.2746 -1.5172 H 0 0 0 0 0 0 2.1527 2.0159 -1.6185 H 0 0 0 0 0 0 2.5342 1.2825 -0.0837 H 0 0 0 0 0 0 -1.3580 1.0693 -1.9752 H 0 0 0 0 0 0 0.0154 1.8984 -2.6574 H 0 0 0 0 0 0 -0.0347 0.1433 -2.6783 H 0 0 0 0 0 0 0.4830 2.2643 1.0789 H 0 0 0 0 0 0 0.1797 3.1354 -0.4081 H 0 0 0 0 0 0 -1.0973 2.1786 0.3101 H 0 0 0 0 0 0 0.5321 -1.1582 -0.6461 H 0 0 0 0 0 0 -1.7702 0.0930 0.9097 H 0 0 0 0 0 0 -1.9001 -0.6235 -0.6742 H 0 0 0 0 0 0 -1.3195 -2.8286 0.1713 H 0 0 0 0 0 0 -2.6600 -2.1659 1.0618 H 0 0 0 0 0 0 -3.0855 -2.8904 2.6074 H 0 0 0 0 0 0 -4.9524 -3.5816 5.5534 H 0 0 0 0 0 0 -5.0778 -2.9816 3.9357 H 0 0 0 0 0 0 -3.4007 -5.7557 6.1960 H 0 0 0 0 0 0 -4.0198 -7.4930 7.8263 H 0 0 0 0 0 0 -6.1335 -8.7822 7.5511 H 0 0 0 0 0 0 -7.6337 -8.2998 5.6216 H 0 0 0 0 0 0 -7.0349 -6.5502 3.9867 H 0 0 0 0 0 0 -3.2243 -7.2236 2.8854 H 0 0 0 0 0 0 -2.8305 -6.5402 1.2904 H 0 0 0 0 0 0 -2.2680 -5.7225 2.7733 H 0 0 0 0 0 0 1.1694 -2.6923 1.3720 H 0 0 0 0 0 0 1.2098 -1.9772 2.9651 H 0 0 0 0 0 0 1.9942 -0.4036 1.2263 H 0 0 0 0 0 0 0.6033 0.2216 2.0714 H 0 0 0 0 0 0 1 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 26 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 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 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 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 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 48 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 M END > ZINC00636927 > -56.6733 > 0.000126699 > 1 > 5_S_2_6_26_36 > 5_S_2_6_26_36 > ZINC00636927-63 $$$$ ZINC00637224 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -1.6999 3.6638 2.6071 C 0 0 0 0 0 0 -0.6964 3.2079 1.5393 C 0 0 0 0 0 0 -0.7357 1.6915 1.2867 C 0 0 1 0 0 0 -1.7713 1.3930 1.1129 H 0 0 0 0 0 0 0.0783 1.3037 0.0457 C 0 0 0 0 0 0 -0.2625 0.9582 2.4455 N 0 0 0 0 0 0 -0.4873 -0.3350 2.8772 C 0 0 0 0 0 0 -1.3671 -1.1686 2.3238 N 0 0 0 0 0 0 -1.2786 -2.2859 3.1436 C 0 0 0 0 0 0 -0.3663 -2.0984 4.1230 C 0 0 0 0 0 0 0.1968 -0.8352 3.9322 N 0 0 0 0 0 0 1.2909 -0.2024 4.6666 C 0 0 0 0 0 0 0.8051 0.7815 5.7435 C 0 0 1 0 0 0 -0.0051 0.3267 6.3169 H 0 0 0 0 0 0 1.9278 1.2012 6.7008 C 0 0 0 0 0 0 1.3275 1.9344 7.7601 O 0 0 0 0 0 0 2.1401 2.4200 8.7605 C 0 0 0 0 0 0 3.5439 2.2382 8.8107 C 0 0 0 0 0 0 4.2972 2.7723 9.8749 C 0 0 0 0 0 0 3.6633 3.4995 10.9116 C 0 0 0 0 0 0 2.2680 3.6767 10.8568 C 0 0 0 0 0 0 1.5151 3.1431 9.7940 C 0 0 0 0 0 0 4.3212 4.0549 11.9867 O 0 0 0 0 0 0 5.7286 3.8871 12.0712 C 0 0 0 0 0 0 0.3474 1.9584 5.1059 O 0 0 0 0 0 0 -0.0935 -3.1062 5.1459 C 0 0 0 0 0 0 0.7130 -2.8835 6.0522 O 0 0 0 0 0 0 -0.8035 -4.2637 5.0058 N 0 0 0 0 0 0 -1.7347 -4.4979 4.0152 C 0 0 0 0 0 0 -2.3419 -5.5716 3.9564 O 0 0 0 0 0 0 -1.9792 -3.5138 3.0939 N 0 0 0 0 0 0 -2.9696 -3.7267 2.0349 C 0 0 0 0 0 0 -0.5837 -5.3488 5.9825 C 0 0 0 0 0 0 -2.7194 3.4036 2.3214 H 0 0 0 0 0 0 -1.5002 3.1995 3.5720 H 0 0 0 0 0 0 -1.6583 4.7443 2.7444 H 0 0 0 0 0 0 0.3114 3.5195 1.8172 H 0 0 0 0 0 0 -0.9284 3.7314 0.6107 H 0 0 0 0 0 0 0.0126 0.2313 -0.1431 H 0 0 0 0 0 0 1.1319 1.5586 0.1616 H 0 0 0 0 0 0 -0.2937 1.8130 -0.8436 H 0 0 0 0 0 0 0.1564 1.5338 3.1760 H 0 0 0 0 0 0 1.9147 -0.9757 5.1105 H 0 0 0 0 0 0 1.9425 0.3043 3.9530 H 0 0 0 0 0 0 2.4139 0.3125 7.1074 H 0 0 0 0 0 0 2.6815 1.7943 6.1792 H 0 0 0 0 0 0 4.0720 1.6913 8.0453 H 0 0 0 0 0 0 5.3636 2.6091 9.8720 H 0 0 0 0 0 0 1.7707 4.2284 11.6409 H 0 0 0 0 0 0 0.4454 3.2901 9.7731 H 0 0 0 0 0 0 6.0013 2.8329 12.1365 H 0 0 0 0 0 0 6.2361 4.3407 11.2188 H 0 0 0 0 0 0 6.0958 4.3783 12.9723 H 0 0 0 0 0 0 0.1446 2.5781 5.7972 H 0 0 0 0 0 0 -2.6832 -4.5741 1.4108 H 0 0 0 0 0 0 -3.9492 -3.9390 2.4653 H 0 0 0 0 0 0 -3.0796 -2.8603 1.3825 H 0 0 0 0 0 0 -1.5034 -5.5506 6.5339 H 0 0 0 0 0 0 -0.2953 -6.2688 5.4711 H 0 0 0 0 0 0 0.1926 -5.1471 6.7216 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 3 5 1 0 0 0 3 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 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 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 33 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC00637224 > 3_R_6_2_5_4 > 13_S_25_15_12_14 > -21.5155 > 0.00010226 > 1 > 3_R_6_2_5_4 > 13_S_25_15_12_14 > 3_R_6_2_5_4 > 13_S_25_15_12_14 > ZINC00637224-64 $$$$ ZINC00637530 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.3638 1.8534 5.1876 C 0 0 0 0 0 0 4.8488 1.0732 6.4184 C 0 0 0 0 0 0 3.8986 1.1867 7.6229 C 0 0 2 0 0 0 3.7565 2.2431 7.8592 H 0 0 0 0 0 0 4.4798 0.4978 8.8646 C 0 0 0 0 0 0 2.5951 0.6395 7.2971 N 0 0 0 0 0 0 1.3509 0.8036 7.8844 C 0 0 0 0 0 0 1.1330 1.5285 8.9804 N 0 0 0 0 0 0 -0.2416 1.4170 9.1488 C 0 0 0 0 0 0 -0.7861 0.6460 8.1829 C 0 0 0 0 0 0 0.2518 0.2207 7.3524 N 0 0 0 0 0 0 0.1797 -0.6414 6.1755 C 0 0 0 0 0 0 -0.0327 0.1456 4.8663 C 0 0 1 0 0 0 0.8312 0.7922 4.7031 H 0 0 0 0 0 0 -0.1972 -0.7942 3.6588 C 0 0 0 0 0 0 0.1948 -0.0968 2.4865 O 0 0 0 0 0 0 0.1399 -0.7547 1.2761 C 0 0 0 0 0 0 -0.2753 -2.1020 1.1246 C 0 0 0 0 0 0 -0.2994 -2.7039 -0.1483 C 0 0 0 0 0 0 0.0895 -1.9702 -1.2835 C 0 0 0 0 0 0 0.5017 -0.6325 -1.1447 C 0 0 0 0 0 0 0.5267 -0.0261 0.1286 C 0 0 0 0 0 0 0.9681 1.4183 0.2672 C 0 0 0 0 0 0 -1.1824 0.9647 4.9826 O 0 0 0 0 0 0 -2.2220 0.3886 8.0960 C 0 0 0 0 0 0 -2.6867 -0.2919 7.1746 O 0 0 0 0 0 0 -2.9612 0.9589 9.0916 N 0 0 0 0 0 0 -2.4431 1.7430 10.1020 C 0 0 0 0 0 0 -3.1773 2.2274 10.9687 O 0 0 0 0 0 0 -1.0929 1.9760 10.1306 N 0 0 0 0 0 0 -0.5120 2.8112 11.1853 C 0 0 0 0 0 0 -4.4217 0.7446 9.0973 C 0 0 0 0 0 0 5.0944 1.7976 4.3804 H 0 0 0 0 0 0 3.4206 1.4651 4.8034 H 0 0 0 0 0 0 4.2155 2.9072 5.4264 H 0 0 0 0 0 0 5.8292 1.4579 6.7039 H 0 0 0 0 0 0 5.0039 0.0261 6.1544 H 0 0 0 0 0 0 4.6245 -0.5705 8.7024 H 0 0 0 0 0 0 5.4438 0.9281 9.1372 H 0 0 0 0 0 0 3.8182 0.6177 9.7237 H 0 0 0 0 0 0 2.5936 0.1170 6.4376 H 0 0 0 0 0 0 -0.6102 -1.3777 6.3194 H 0 0 0 0 0 0 1.0984 -1.2253 6.1140 H 0 0 0 0 0 0 -1.2218 -1.1635 3.5870 H 0 0 0 0 0 0 0.4619 -1.6558 3.7775 H 0 0 0 0 0 0 -0.5828 -2.6989 1.9686 H 0 0 0 0 0 0 -0.6184 -3.7305 -0.2539 H 0 0 0 0 0 0 0.0699 -2.4316 -2.2604 H 0 0 0 0 0 0 0.7968 -0.0737 -2.0209 H 0 0 0 0 0 0 1.8554 1.4810 0.8973 H 0 0 0 0 0 0 1.2021 1.8637 -0.6996 H 0 0 0 0 0 0 0.1779 2.0087 0.7321 H 0 0 0 0 0 0 -1.9178 0.4291 5.2563 H 0 0 0 0 0 0 -0.9414 3.8134 11.1569 H 0 0 0 0 0 0 -0.7166 2.3828 12.1673 H 0 0 0 0 0 0 0.5691 2.9148 11.0909 H 0 0 0 0 0 0 -4.7383 0.3045 10.0444 H 0 0 0 0 0 0 -4.9416 1.6973 8.9843 H 0 0 0 0 0 0 -4.7894 0.0866 8.3088 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 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 13 24 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 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 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC00637530 > 3_S_6_2_5_4 > 13_S_24_15_12_14 > -17.8359 > 4.97097e-05 > 1 > 3_S_6_2_5_4 > 13_S_24_15_12_14 > 3_S_6_2_5_4 > 13_S_24_15_12_14 > ZINC00637530-65 $$$$ ZINC00637530 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 4.6492 1.8067 5.5165 C 0 0 0 0 0 0 5.0646 1.1765 6.8537 C 0 0 0 0 0 0 3.9615 1.2403 7.9223 C 0 0 2 0 0 0 3.6803 2.2879 8.0453 H 0 0 0 0 0 0 4.4692 0.7122 9.2719 C 0 0 0 0 0 0 2.7928 0.4934 7.4799 N 0 0 0 0 0 0 1.5352 0.6358 7.9025 C 0 0 0 0 0 0 -0.2314 1.3396 9.0001 C 0 0 0 0 0 0 -0.6392 0.4360 8.0911 C 0 0 0 0 0 0 0.4632 -0.0006 7.3950 N 0 0 0 0 0 0 0.5124 -0.8944 6.2215 C 0 0 0 0 0 0 0.4355 -0.0994 4.8997 C 0 0 1 0 0 0 1.4167 0.3238 4.6772 H 0 0 0 0 0 0 -0.0252 -0.9594 3.7165 C 0 0 0 0 0 0 0.2065 -0.1934 2.5443 O 0 0 0 0 0 0 -0.1158 -0.7483 1.3237 C 0 0 0 0 0 0 -0.7023 -2.0303 1.1685 C 0 0 0 0 0 0 -1.0042 -2.5280 -0.1136 C 0 0 0 0 0 0 -0.7254 -1.7547 -1.2544 C 0 0 0 0 0 0 -0.1440 -0.4821 -1.1121 C 0 0 0 0 0 0 0.1603 0.0208 0.1702 C 0 0 0 0 0 0 0.7880 1.3946 0.3064 C 0 0 0 0 0 0 -0.4855 0.9693 5.0394 O 0 0 0 0 0 0 -2.0939 0.1243 7.9504 C 0 0 0 0 0 0 -2.4715 -0.7456 7.1655 O 0 0 0 0 0 0 -2.9183 0.8507 8.7615 N 0 0 0 0 0 0 -2.4976 1.7743 9.6910 C 0 0 0 0 0 0 -3.2977 2.3867 10.3962 O 0 0 0 0 0 0 -1.1561 2.0067 9.8344 N 0 0 0 0 0 0 -0.6912 2.9783 10.8324 C 0 0 0 0 0 0 -4.3750 0.6261 8.6635 C 0 0 0 0 0 0 5.4792 1.7886 4.8091 H 0 0 0 0 0 0 3.8176 1.2759 5.0536 H 0 0 0 0 0 0 4.3529 2.8482 5.6448 H 0 0 0 0 0 0 5.9489 1.7025 7.2186 H 0 0 0 0 0 0 5.3818 0.1449 6.6906 H 0 0 0 0 0 0 4.7782 -0.3320 9.2007 H 0 0 0 0 0 0 5.3373 1.2806 9.6103 H 0 0 0 0 0 0 3.7163 0.7804 10.0563 H 0 0 0 0 0 0 2.9935 -0.1384 6.7146 H 0 0 0 0 0 0 -0.3129 -1.6023 6.2930 H 0 0 0 0 0 0 1.4202 -1.4983 6.2619 H 0 0 0 0 0 0 -1.0777 -1.2311 3.8204 H 0 0 0 0 0 0 0.5639 -1.8773 3.6745 H 0 0 0 0 0 0 -0.9350 -2.6575 2.0146 H 0 0 0 0 0 0 -1.4516 -3.5054 -0.2233 H 0 0 0 0 0 0 -0.9574 -2.1368 -2.2386 H 0 0 0 0 0 0 0.0665 0.1049 -1.9946 H 0 0 0 0 0 0 1.7425 1.3229 0.8280 H 0 0 0 0 0 0 0.9675 1.8520 -0.6669 H 0 0 0 0 0 0 0.1321 2.0534 0.8754 H 0 0 0 0 0 0 -0.6760 1.2697 4.1565 H 0 0 0 0 0 0 -1.0870 2.7359 11.8213 H 0 0 0 0 0 0 0.3935 3.0174 10.9232 H 0 0 0 0 0 0 -1.0394 3.9816 10.5781 H 0 0 0 0 0 0 -4.7546 0.1905 9.5894 H 0 0 0 0 0 0 -4.9023 1.5684 8.5023 H 0 0 0 0 0 0 -4.6811 -0.0356 7.8514 H 0 0 0 0 0 0 1.1290 1.4549 8.8883 N 0 3 0 0 0 0 1.7411 2.0595 9.4181 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 10 1 0 0 0 7 59 2 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 8 59 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 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 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 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 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC00637530 > 3_S_6_2_5_4 > 12_S_23_14_11_13 > -1.6082 > 7.78904e-05 > 1 > 3_S_6_2_5_4 > 12_S_23_14_11_13 > 3_S_6_2_5_4 > 12_S_23_14_11_13 > ZINC00637530-66 $$$$ ZINC00637534 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -6.9717 2.7831 -1.4908 C 0 0 0 0 0 0 -6.8316 3.4048 -0.0941 C 0 0 0 0 0 0 -5.4189 3.9427 0.1911 C 0 0 1 0 0 0 -5.1486 4.6544 -0.5910 H 0 0 0 0 0 0 -5.3595 4.6734 1.5391 C 0 0 0 0 0 0 -4.4460 2.8681 0.1493 N 0 0 0 0 0 0 -3.0689 2.8497 0.0443 C 0 0 0 0 0 0 -2.2992 3.9367 0.0200 N 0 0 0 0 0 0 -1.0202 3.3972 -0.0129 C 0 0 0 0 0 0 -1.0625 2.0462 -0.0207 C 0 0 0 0 0 0 -2.4077 1.6713 -0.0287 N 0 0 0 0 0 0 -2.9860 0.3312 -0.1255 C 0 0 0 0 0 0 -3.4514 -0.2280 1.2303 C 0 0 2 0 0 0 -2.6844 -0.0438 1.9852 H 0 0 0 0 0 0 -3.7494 -1.7313 1.1717 C 0 0 0 0 0 0 -3.9652 -2.1664 2.5070 O 0 0 0 0 0 0 -4.2518 -3.4972 2.7264 C 0 0 0 0 0 0 -4.3522 -4.4650 1.6949 C 0 0 0 0 0 0 -4.6507 -5.8069 1.9999 C 0 0 0 0 0 0 -4.8523 -6.1991 3.3353 C 0 0 0 0 0 0 -4.7543 -5.2475 4.3664 C 0 0 0 0 0 0 -4.4550 -3.9024 4.0653 C 0 0 0 0 0 0 -4.3498 -2.8867 5.1866 C 0 0 0 0 0 0 -4.6590 0.4117 1.5995 O 0 0 0 0 0 0 0.1459 1.2233 -0.0224 C 0 0 0 0 0 0 0.0725 -0.0072 0.0184 O 0 0 0 0 0 0 1.3138 1.9293 -0.0587 N 0 0 0 0 0 0 1.3984 3.3062 -0.0621 C 0 0 0 0 0 0 2.4945 3.8744 -0.0901 O 0 0 0 0 0 0 0.2408 4.0381 -0.0300 N 0 0 0 0 0 0 0.2961 5.5026 -0.0218 C 0 0 0 0 0 0 2.5883 1.1844 -0.0811 C 0 0 0 0 0 0 -7.9972 2.4612 -1.6717 H 0 0 0 0 0 0 -6.7056 3.5008 -2.2672 H 0 0 0 0 0 0 -6.3270 1.9119 -1.6077 H 0 0 0 0 0 0 -7.1151 2.6727 0.6636 H 0 0 0 0 0 0 -7.5486 4.2223 -0.0068 H 0 0 0 0 0 0 -4.3657 5.0869 1.7162 H 0 0 0 0 0 0 -6.0657 5.5033 1.5680 H 0 0 0 0 0 0 -5.5939 4.0046 2.3677 H 0 0 0 0 0 0 -4.8081 1.9654 0.4591 H 0 0 0 0 0 0 -3.8183 0.3621 -0.8303 H 0 0 0 0 0 0 -2.2610 -0.3383 -0.5835 H 0 0 0 0 0 0 -4.6164 -1.9309 0.5390 H 0 0 0 0 0 0 -2.8912 -2.2604 0.7536 H 0 0 0 0 0 0 -4.2043 -4.2071 0.6579 H 0 0 0 0 0 0 -4.7248 -6.5368 1.2070 H 0 0 0 0 0 0 -5.0812 -7.2290 3.5692 H 0 0 0 0 0 0 -4.9094 -5.5566 5.3900 H 0 0 0 0 0 0 -5.1035 -2.1092 5.0614 H 0 0 0 0 0 0 -4.4952 -3.3485 6.1632 H 0 0 0 0 0 0 -3.3663 -2.4160 5.1767 H 0 0 0 0 0 0 -4.9715 -0.0345 2.3783 H 0 0 0 0 0 0 0.8641 5.8586 0.8387 H 0 0 0 0 0 0 0.7845 5.8699 -0.9252 H 0 0 0 0 0 0 -0.6923 5.9599 0.0267 H 0 0 0 0 0 0 3.1858 1.4776 -0.9460 H 0 0 0 0 0 0 3.1700 1.4076 0.8146 H 0 0 0 0 0 0 2.4821 0.0999 -0.1298 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 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 13 24 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 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 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC00637534 > 3_R_6_2_5_4 > 13_R_24_15_12_14 > -23.05 > 0.000136193 > 1 > 3_R_6_2_5_4 > 13_R_24_15_12_14 > 3_R_6_2_5_4 > 13_R_24_15_12_14 > ZINC00637534-67 $$$$ ZINC00637534 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -6.8362 2.9391 -1.9395 C 0 0 0 0 0 0 -6.8308 3.4613 -0.4958 C 0 0 0 0 0 0 -5.4326 3.8693 -0.0045 C 0 0 1 0 0 0 -5.0399 4.6125 -0.7007 H 0 0 0 0 0 0 -5.5038 4.5020 1.3931 C 0 0 0 0 0 0 -4.5447 2.7160 -0.0047 N 0 0 0 0 0 0 -3.2125 2.7106 -0.0136 C 0 0 0 0 0 0 -1.1259 3.3887 0.0393 C 0 0 0 0 0 0 -1.1271 2.0441 -0.0069 C 0 0 0 0 0 0 -2.4294 1.6127 -0.0592 N 0 0 0 0 0 0 -2.9457 0.2279 -0.1171 C 0 0 0 0 0 0 -3.0785 -0.4064 1.2798 C 0 0 2 0 0 0 -2.0863 -0.5546 1.7102 H 0 0 0 0 0 0 -3.8240 -1.7466 1.2577 C 0 0 0 0 0 0 -3.6888 -2.3094 2.5537 O 0 0 0 0 0 0 -4.2767 -3.5318 2.8030 C 0 0 0 0 0 0 -5.0176 -4.2637 1.8402 C 0 0 0 0 0 0 -5.5903 -5.5064 2.1721 C 0 0 0 0 0 0 -5.4314 -6.0336 3.4659 C 0 0 0 0 0 0 -4.6978 -5.3169 4.4282 C 0 0 0 0 0 0 -4.1218 -4.0718 4.1003 C 0 0 0 0 0 0 -3.3316 -3.3127 5.1488 C 0 0 0 0 0 0 -3.8101 0.4799 2.1022 O 0 0 0 0 0 0 0.1623 1.2956 0.0254 C 0 0 0 0 0 0 0.1547 0.0652 0.0044 O 0 0 0 0 0 0 1.2811 2.0757 0.0815 N 0 0 0 0 0 0 1.2820 3.4520 0.1211 C 0 0 0 0 0 0 2.3306 4.0917 0.1737 O 0 0 0 0 0 0 0.0846 4.1158 0.1020 N 0 0 0 0 0 0 0.0695 5.5834 0.1498 C 0 0 0 0 0 0 2.5996 1.4111 0.1095 C 0 0 0 0 0 0 -7.8523 2.7073 -2.2609 H 0 0 0 0 0 0 -6.4355 3.6811 -2.6305 H 0 0 0 0 0 0 -6.2464 2.0285 -2.0446 H 0 0 0 0 0 0 -7.2646 2.7103 0.1669 H 0 0 0 0 0 0 -7.4977 4.3239 -0.4418 H 0 0 0 0 0 0 -4.5301 4.8352 1.7500 H 0 0 0 0 0 0 -6.1622 5.3722 1.3943 H 0 0 0 0 0 0 -5.8997 3.7984 2.1276 H 0 0 0 0 0 0 -5.0220 1.8351 0.1579 H 0 0 0 0 0 0 -3.9105 0.2364 -0.6268 H 0 0 0 0 0 0 -2.2851 -0.3682 -0.7479 H 0 0 0 0 0 0 -4.8726 -1.6048 0.9891 H 0 0 0 0 0 0 -3.3672 -2.4104 0.5215 H 0 0 0 0 0 0 -5.1648 -3.8988 0.8360 H 0 0 0 0 0 0 -6.1532 -6.0579 1.4329 H 0 0 0 0 0 0 -5.8708 -6.9878 3.7206 H 0 0 0 0 0 0 -4.5799 -5.7306 5.4195 H 0 0 0 0 0 0 -3.8052 -2.3530 5.3555 H 0 0 0 0 0 0 -3.2683 -3.8691 6.0842 H 0 0 0 0 0 0 -2.3169 -3.1283 4.7955 H 0 0 0 0 0 0 -4.0400 -0.0095 2.8854 H 0 0 0 0 0 0 0.5481 5.9416 1.0639 H 0 0 0 0 0 0 0.6237 6.0005 -0.6939 H 0 0 0 0 0 0 -0.9337 6.0066 0.1202 H 0 0 0 0 0 0 3.2148 1.7438 -0.7288 H 0 0 0 0 0 0 3.1335 1.6615 1.0282 H 0 0 0 0 0 0 2.5646 0.3216 0.0551 H 0 0 0 0 0 0 -2.4307 3.8036 0.0239 N 0 3 0 0 0 0 -2.7802 4.7507 0.0689 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 10 1 0 0 0 7 59 2 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 8 59 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 11 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 14 1 0 0 0 12 23 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 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 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC00637534 > 3_R_6_2_5_4 > 12_R_23_14_11_13 > -1.34623 > 0.000128353 > 1 > 3_R_6_2_5_4 > 12_R_23_14_11_13 > 3_R_6_2_5_4 > 12_R_23_14_11_13 > ZINC00637534-68 $$$$ ZINC00637613 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.5070 1.7067 0.4052 C 0 0 0 0 0 0 -0.1272 0.2234 0.2484 C 0 0 2 0 0 0 0.4735 0.1007 -0.6524 H 0 0 0 0 0 0 -1.3710 -0.6491 0.0315 C 0 0 0 0 0 0 -1.7356 -1.5055 0.8387 O 0 0 0 0 0 0 -1.9990 -0.3664 -1.1198 O 0 0 0 0 0 0 -3.1690 -1.0893 -1.4589 C 0 0 0 0 0 0 0.8563 -0.3541 1.6753 S 0 0 0 0 0 0 2.4709 0.1656 1.1911 C 0 0 0 0 0 0 2.7399 0.8335 0.0629 N 0 0 0 0 0 0 4.1171 0.9999 0.1086 C 0 0 0 0 0 0 4.6299 0.4455 1.2300 C 0 0 0 0 0 0 3.5670 -0.0958 1.9482 N 0 0 0 0 0 0 3.6217 -0.8015 3.2226 C 0 0 0 0 0 0 3.9588 -2.2873 3.0290 C 0 0 0 0 0 0 4.0376 -3.0512 4.3569 C 0 0 0 0 0 0 4.3790 -4.5128 4.1451 C 0 0 0 0 0 0 3.3510 -5.4612 3.9614 C 0 0 0 0 0 0 3.6695 -6.8180 3.7578 C 0 0 0 0 0 0 5.0159 -7.2306 3.7358 C 0 0 0 0 0 0 6.0443 -6.2854 3.9161 C 0 0 0 0 0 0 5.7267 -4.9283 4.1196 C 0 0 0 0 0 0 6.0616 0.4638 1.5289 C 0 0 0 0 0 0 6.5465 -0.0372 2.5400 O 0 0 0 0 0 0 6.7969 1.0834 0.5868 N 0 0 0 0 0 0 7.7897 1.1231 0.7437 H 0 0 0 0 0 0 6.3484 1.6618 -0.5582 C 0 0 0 0 0 0 7.1504 2.1917 -1.3243 O 0 0 0 0 0 0 5.0018 1.6270 -0.8089 N 0 0 0 0 0 0 4.4651 2.2335 -2.0279 C 0 0 0 0 0 0 0.3813 2.3316 0.4928 H 0 0 0 0 0 0 -1.0724 2.0672 -0.4547 H 0 0 0 0 0 0 -1.1153 1.8648 1.2962 H 0 0 0 0 0 0 -2.9564 -2.1560 -1.5417 H 0 0 0 0 0 0 -3.9453 -0.9472 -0.7058 H 0 0 0 0 0 0 -3.5559 -0.7432 -2.4172 H 0 0 0 0 0 0 4.3601 -0.3195 3.8635 H 0 0 0 0 0 0 2.6683 -0.6925 3.7400 H 0 0 0 0 0 0 3.2068 -2.7517 2.3891 H 0 0 0 0 0 0 4.9109 -2.3822 2.5051 H 0 0 0 0 0 0 4.7896 -2.6000 5.0059 H 0 0 0 0 0 0 3.0888 -2.9793 4.8905 H 0 0 0 0 0 0 2.3157 -5.1515 3.9734 H 0 0 0 0 0 0 2.8801 -7.5421 3.6176 H 0 0 0 0 0 0 5.2597 -8.2714 3.5795 H 0 0 0 0 0 0 7.0773 -6.6008 3.8975 H 0 0 0 0 0 0 6.5208 -4.2076 4.2535 H 0 0 0 0 0 0 4.7263 3.2916 -2.0746 H 0 0 0 0 0 0 4.8801 1.7439 -2.9098 H 0 0 0 0 0 0 3.3792 2.1594 -2.0883 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 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 29 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 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 1 0 0 0 16 41 1 0 0 0 16 42 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 44 1 0 0 0 20 21 2 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00637613 > 2_R_8_4_1_3 > -37.6033 > 0.000103364 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC00637613-69 $$$$ ZINC00637613 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.4585 0.4843 0.4265 C 0 0 0 0 0 0 0.0384 0.1499 0.4898 C 0 0 2 0 0 0 0.4466 0.2039 -0.5193 H 0 0 0 0 0 0 0.2472 -1.2773 1.0051 C 0 0 0 0 0 0 0.3973 -1.5211 2.2008 O 0 0 0 0 0 0 0.2421 -2.1811 0.0206 O 0 0 0 0 0 0 0.4060 -3.5531 0.3430 C 0 0 0 0 0 0 0.9264 1.3612 1.5218 S 0 0 0 0 0 0 2.6300 1.2223 1.0962 C 0 0 0 0 0 0 4.5186 1.5892 0.0298 C 0 0 0 0 0 0 4.7891 0.8235 1.1070 C 0 0 0 0 0 0 3.6120 0.5778 1.7702 N 0 0 0 0 0 0 3.4096 -0.2105 2.9995 C 0 0 0 0 0 0 3.5528 -1.7199 2.7418 C 0 0 0 0 0 0 3.1423 -2.5676 3.9534 C 0 0 0 0 0 0 3.0519 -4.0386 3.5992 C 0 0 0 0 0 0 1.7910 -4.6465 3.4236 C 0 0 0 0 0 0 1.7048 -6.0104 3.0836 C 0 0 0 0 0 0 2.8786 -6.7706 2.9184 C 0 0 0 0 0 0 4.1388 -6.1670 3.0952 C 0 0 0 0 0 0 4.2260 -4.8030 3.4357 C 0 0 0 0 0 0 6.2016 0.4246 1.3925 C 0 0 0 0 0 0 6.5158 -0.2422 2.3707 O 0 0 0 0 0 0 7.0888 0.8722 0.4859 N 0 0 0 0 0 0 8.0524 0.6186 0.6425 H 0 0 0 0 0 0 6.8429 1.6324 -0.6081 C 0 0 0 0 0 0 7.7638 1.9626 -1.3430 O 0 0 0 0 0 0 5.5500 2.0093 -0.8509 N 0 0 0 0 0 0 5.2501 2.8411 -2.0214 C 0 0 0 0 0 0 -1.6252 1.4787 0.0125 H 0 0 0 0 0 0 -1.9984 -0.2272 -0.2002 H 0 0 0 0 0 0 -1.9117 0.4584 1.4190 H 0 0 0 0 0 0 1.3920 -3.7353 0.7721 H 0 0 0 0 0 0 -0.3498 -3.8818 1.0579 H 0 0 0 0 0 0 0.3098 -4.1621 -0.5558 H 0 0 0 0 0 0 4.1344 0.1208 3.7451 H 0 0 0 0 0 0 2.4246 0.0117 3.4123 H 0 0 0 0 0 0 2.9316 -2.0036 1.8937 H 0 0 0 0 0 0 4.5737 -1.9747 2.4594 H 0 0 0 0 0 0 3.8535 -2.4364 4.7703 H 0 0 0 0 0 0 2.1745 -2.2367 4.3339 H 0 0 0 0 0 0 0.8854 -4.0697 3.5516 H 0 0 0 0 0 0 0.7382 -6.4768 2.9577 H 0 0 0 0 0 0 2.8127 -7.8191 2.6647 H 0 0 0 0 0 0 5.0385 -6.7537 2.9765 H 0 0 0 0 0 0 5.1965 -4.3489 3.5754 H 0 0 0 0 0 0 5.7850 3.7915 -1.9619 H 0 0 0 0 0 0 5.5719 2.3427 -2.9385 H 0 0 0 0 0 0 4.1902 3.0678 -2.1284 H 0 0 0 0 0 0 3.1730 1.8392 0.0310 N 0 3 0 0 0 0 2.6539 2.4198 -0.6150 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 9 12 1 0 0 0 9 50 2 0 0 0 10 28 1 0 0 0 10 11 2 0 0 0 10 50 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 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 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 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 18 43 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 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 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00637613 > 2_R_8_4_1_3 > -24.3149 > 8.23185e-05 > 1 > 2_R_8_4_1_3 > 2_R_8_4_1_3 > ZINC00637613-70 $$$$ ZINC00637687 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.3058 0.4536 0.3686 C 0 0 0 0 0 0 1.3014 1.6061 0.2776 C 0 0 0 0 0 0 -0.0641 1.1245 0.1991 N 0 0 0 0 0 0 -1.2584 1.8199 0.1117 C 0 0 0 0 0 0 -1.3372 3.1484 0.0706 N 0 0 0 0 0 0 -2.7079 3.3684 0.0116 C 0 0 0 0 0 0 -3.3853 2.1999 0.0074 C 0 0 0 0 0 0 -2.4443 1.1699 0.0580 N 0 0 0 0 0 0 -2.6757 -0.2726 0.0581 C 0 0 0 0 0 0 -2.8458 -0.8594 1.4748 C 0 0 2 0 0 0 -1.9097 -0.7329 2.0213 H 0 0 0 0 0 0 -3.2095 -2.3541 1.4273 C 0 0 0 0 0 0 -2.8153 -2.9574 2.6500 O 0 0 0 0 0 0 -3.0583 -4.3025 2.8316 C 0 0 0 0 0 0 -3.6411 -5.1422 1.8487 C 0 0 0 0 0 0 -3.8526 -6.5096 2.1107 C 0 0 0 0 0 0 -3.4858 -7.0551 3.3540 C 0 0 0 0 0 0 -2.9077 -6.2309 4.3365 C 0 0 0 0 0 0 -2.6949 -4.8607 4.0781 C 0 0 0 0 0 0 -2.0758 -3.9795 5.1459 C 0 0 0 0 0 0 -3.8617 -0.1553 2.1666 O 0 0 0 0 0 0 -4.8453 2.1359 -0.0210 C 0 0 0 0 0 0 -5.4300 1.0473 0.0099 O 0 0 0 0 0 0 -5.4650 3.3506 -0.0772 N 0 0 0 0 0 0 -4.8103 4.5652 -0.0848 C 0 0 0 0 0 0 -5.4413 5.6255 -0.1359 O 0 0 0 0 0 0 -3.4408 4.5774 -0.0370 N 0 0 0 0 0 0 -2.7156 5.8508 -0.0363 C 0 0 0 0 0 0 -6.9400 3.3889 -0.1210 C 0 0 0 0 0 0 3.3242 0.8393 0.4269 H 0 0 0 0 0 0 2.1357 -0.1552 1.2572 H 0 0 0 0 0 0 2.2510 -0.1944 -0.5067 H 0 0 0 0 0 0 1.5080 2.2218 -0.5992 H 0 0 0 0 0 0 1.3935 2.2590 1.1470 H 0 0 0 0 0 0 -0.1513 0.1241 0.2620 H 0 0 0 0 0 0 -3.5459 -0.4924 -0.5595 H 0 0 0 0 0 0 -1.8429 -0.7606 -0.4488 H 0 0 0 0 0 0 -4.2750 -2.4905 1.2337 H 0 0 0 0 0 0 -2.6578 -2.8354 0.6181 H 0 0 0 0 0 0 -3.9371 -4.7639 0.8831 H 0 0 0 0 0 0 -4.2982 -7.1410 1.3561 H 0 0 0 0 0 0 -3.6489 -8.1040 3.5555 H 0 0 0 0 0 0 -2.6303 -6.6556 5.2904 H 0 0 0 0 0 0 -2.7435 -3.1500 5.3810 H 0 0 0 0 0 0 -1.8836 -4.5328 6.0650 H 0 0 0 0 0 0 -1.1316 -3.5662 4.7907 H 0 0 0 0 0 0 -4.6520 -0.1557 1.6390 H 0 0 0 0 0 0 -2.9405 6.4183 -0.9402 H 0 0 0 0 0 0 -3.0074 6.4546 0.8239 H 0 0 0 0 0 0 -1.6345 5.7182 0.0080 H 0 0 0 0 0 0 -7.3288 3.9070 0.7571 H 0 0 0 0 0 0 -7.2805 3.9322 -1.0041 H 0 0 0 0 0 0 -7.4213 2.4106 -0.1511 H 0 0 0 0 0 0 1 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 4 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 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 21 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 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 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00637687 > 10_R_21_12_9_11 > -13.6319 > 5.90294e-05 > 1 > 10_R_21_12_9_11 > 10_R_21_12_9_11 > ZINC00637687-71 $$$$ ZINC00637687 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.5601 0.9377 0.1579 C 0 0 0 0 0 0 1.3770 1.9083 0.1603 C 0 0 0 0 0 0 0.1159 1.2032 -0.0126 N 0 0 0 0 0 0 -1.0988 1.7540 -0.0429 C 0 0 0 0 0 0 -2.7221 3.2314 0.0204 C 0 0 0 0 0 0 -3.2726 2.0152 -0.1428 C 0 0 0 0 0 0 -2.2600 1.0856 -0.1724 N 0 0 0 0 0 0 -2.3691 -0.3860 -0.2098 C 0 0 0 0 0 0 -2.4214 -0.9896 1.2112 C 0 0 2 0 0 0 -1.4097 -1.0394 1.6181 H 0 0 0 0 0 0 -3.0486 -2.3891 1.2368 C 0 0 0 0 0 0 -2.7981 -2.9236 2.5275 O 0 0 0 0 0 0 -3.2619 -4.1904 2.8141 C 0 0 0 0 0 0 -4.0019 -4.9861 1.9026 C 0 0 0 0 0 0 -4.4428 -6.2717 2.2702 C 0 0 0 0 0 0 -4.1517 -6.7788 3.5490 C 0 0 0 0 0 0 -3.4186 -5.9984 4.4608 C 0 0 0 0 0 0 -2.9746 -4.7099 4.0971 C 0 0 0 0 0 0 -2.1841 -3.8816 5.0917 C 0 0 0 0 0 0 -3.1977 -0.1567 2.0561 O 0 0 0 0 0 0 -4.7591 1.8709 -0.1990 C 0 0 0 0 0 0 -5.2705 0.7720 -0.4144 O 0 0 0 0 0 0 -5.4562 3.0318 -0.0219 N 0 0 0 0 0 0 -4.8898 4.2748 0.1456 C 0 0 0 0 0 0 -5.5809 5.2818 0.2903 O 0 0 0 0 0 0 -3.5254 4.3875 0.1425 N 0 0 0 0 0 0 -2.9071 5.7095 0.3044 C 0 0 0 0 0 0 -6.9321 2.9721 -0.0310 C 0 0 0 0 0 0 3.5003 1.4758 0.2883 H 0 0 0 0 0 0 2.4888 0.2120 0.9695 H 0 0 0 0 0 0 2.6305 0.3887 -0.7823 H 0 0 0 0 0 0 1.5046 2.6368 -0.6424 H 0 0 0 0 0 0 1.3638 2.4601 1.1020 H 0 0 0 0 0 0 0.2138 0.1990 -0.1004 H 0 0 0 0 0 0 -3.2647 -0.6491 -0.7722 H 0 0 0 0 0 0 -1.5351 -0.7992 -0.7790 H 0 0 0 0 0 0 -4.1178 -2.3388 1.0211 H 0 0 0 0 0 0 -2.5756 -3.0206 0.4826 H 0 0 0 0 0 0 -4.2495 -4.6382 0.9121 H 0 0 0 0 0 0 -5.0066 -6.8714 1.5702 H 0 0 0 0 0 0 -4.4904 -7.7657 3.8312 H 0 0 0 0 0 0 -3.1996 -6.3965 5.4413 H 0 0 0 0 0 0 -2.7204 -2.9622 5.3262 H 0 0 0 0 0 0 -2.0170 -4.4242 6.0225 H 0 0 0 0 0 0 -1.2122 -3.6179 4.6744 H 0 0 0 0 0 0 -3.3959 -0.6776 2.8280 H 0 0 0 0 0 0 -3.2932 6.4104 -0.4392 H 0 0 0 0 0 0 -3.1372 6.1193 1.2901 H 0 0 0 0 0 0 -1.8233 5.6945 0.1969 H 0 0 0 0 0 0 -7.3448 3.4442 0.8628 H 0 0 0 0 0 0 -7.3278 3.5049 -0.8973 H 0 0 0 0 0 0 -7.3477 1.9633 -0.0602 H 0 0 0 0 0 0 -1.3627 3.0678 0.0704 N 0 3 0 0 0 0 -0.6625 3.7844 0.2010 H 0 0 0 0 0 0 1 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 4 7 1 0 0 0 4 53 2 0 0 0 5 26 1 0 0 0 5 6 2 0 0 0 5 53 1 0 0 0 6 7 1 0 0 0 6 21 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 11 1 0 0 0 9 20 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 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 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 46 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 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00637687 > 9_R_20_11_8_10 > 4.87532 > 0.00011542 > 1 > 9_R_20_11_8_10 > 9_R_20_11_8_10 > ZINC00637687-72 $$$$ ZINC00639395 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.1398 -0.5504 -0.9263 C 0 0 0 0 0 0 -1.2617 -0.8946 0.2813 C 0 0 0 0 0 0 -1.8020 -0.3497 1.5162 N 0 0 0 0 0 0 -1.2599 -0.4777 2.7636 C 0 0 0 0 0 0 -0.1349 -1.1544 2.9071 N 0 0 0 0 0 0 0.3563 -1.2516 4.1464 C 0 0 0 0 0 0 1.4603 -1.8663 4.5827 N 0 0 0 0 0 0 1.5257 -1.6751 5.9538 N 0 0 0 0 0 0 0.4689 -0.9520 6.3358 C 0 0 0 0 0 0 -0.2903 -0.6655 5.2343 N 0 0 0 0 0 0 -1.4439 0.0120 4.9958 C 0 0 0 0 0 0 -1.9322 0.1146 3.7964 N 0 0 0 0 0 0 -2.1266 0.6046 6.0026 N 0 0 0 0 0 0 -3.3688 1.3536 5.8936 C 0 0 0 0 0 0 -3.8338 1.8714 7.2577 C 0 0 0 0 0 0 0.1124 -0.4484 7.9901 S 0 0 0 0 0 0 1.5126 -1.2606 8.8335 C 0 0 0 0 0 0 1.4986 -1.0762 10.3566 C 0 0 0 0 0 0 0.4651 -0.6965 10.9099 O 0 0 0 0 0 0 2.7779 -1.3781 11.0830 C 0 0 0 0 0 0 3.7027 -2.2797 10.4967 C 0 0 0 0 0 0 4.9054 -2.6163 11.1436 C 0 0 0 0 0 0 5.2069 -2.0642 12.4002 C 0 0 0 0 0 0 4.2995 -1.1736 13.0018 C 0 0 0 0 0 0 3.0896 -0.8257 12.3616 C 0 0 0 0 0 0 2.1731 0.1547 13.0812 C 0 0 0 0 0 0 6.5006 -2.4222 13.1020 C 0 0 0 0 0 0 -2.2204 0.5281 -1.0666 H 0 0 0 0 0 0 -1.7155 -0.9687 -1.8397 H 0 0 0 0 0 0 -3.1460 -0.9562 -0.8167 H 0 0 0 0 0 0 -1.1690 -1.9771 0.3837 H 0 0 0 0 0 0 -0.2521 -0.5068 0.1361 H 0 0 0 0 0 0 -2.6601 0.1775 1.4765 H 0 0 0 0 0 0 -1.7349 0.5111 6.9341 H 0 0 0 0 0 0 -3.2236 2.1880 5.2054 H 0 0 0 0 0 0 -4.1351 0.7124 5.4549 H 0 0 0 0 0 0 -4.7653 2.4298 7.1595 H 0 0 0 0 0 0 -4.0146 1.0525 7.9551 H 0 0 0 0 0 0 -3.0963 2.5398 7.7037 H 0 0 0 0 0 0 1.4831 -2.3274 8.6130 H 0 0 0 0 0 0 2.4459 -0.8631 8.4345 H 0 0 0 0 0 0 3.5079 -2.7433 9.5412 H 0 0 0 0 0 0 5.5923 -3.3046 10.6718 H 0 0 0 0 0 0 4.5376 -0.7519 13.9680 H 0 0 0 0 0 0 1.2583 -0.3442 13.4032 H 0 0 0 0 0 0 2.6491 0.5747 13.9674 H 0 0 0 0 0 0 1.9046 0.9874 12.4305 H 0 0 0 0 0 0 7.2667 -1.6791 12.8799 H 0 0 0 0 0 0 6.3581 -2.4572 14.1825 H 0 0 0 0 0 0 6.8645 -3.3982 12.7800 H 0 0 0 0 0 0 1 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 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 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 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 15 39 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 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 27 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 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC00639395 > -66.6972 > 0.000103489 > 1 > ZINC00639395-73 $$$$ ZINC00639701 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.2329 4.4293 7.4159 C 0 0 0 0 0 0 4.9244 5.0888 7.8167 C 0 0 0 0 0 0 4.7879 6.4827 7.6399 C 0 0 0 0 0 0 3.5986 7.1378 8.0075 C 0 0 0 0 0 0 2.5361 6.4027 8.5611 C 0 0 0 0 0 0 2.6645 5.0136 8.7414 C 0 0 0 0 0 0 3.8482 4.3404 8.3618 C 0 0 0 0 0 0 3.9498 2.8284 8.5797 C 0 0 0 0 0 0 2.7319 2.0463 8.3427 N 0 0 0 0 0 0 1.9910 2.2510 7.2227 C 0 0 0 0 0 0 0.5811 2.1689 7.2755 C 0 0 0 0 0 0 -0.2007 2.4056 6.1285 C 0 0 0 0 0 0 0.4098 2.7225 4.8979 C 0 0 0 0 0 0 1.8180 2.8232 4.8395 C 0 0 0 0 0 0 2.5980 2.5861 5.9882 C 0 0 0 0 0 0 -0.4404 2.9845 3.6887 C 0 0 0 0 0 0 -1.5606 3.4803 3.7908 O 0 0 0 0 0 0 0.0801 2.5756 2.5264 N 0 0 0 0 0 0 -0.5978 2.6590 1.2384 C 0 0 1 0 0 0 -1.1626 3.5921 1.1707 H 0 0 0 0 0 0 0.4051 2.5755 0.0660 C 0 0 0 0 0 0 -0.0771 1.3410 -0.7181 C 0 0 1 0 0 0 0.2811 1.3102 -1.7480 H 0 0 0 0 0 0 0.2336 0.0623 0.0838 C 0 0 0 0 0 0 -0.8040 0.1135 1.2221 C 0 0 0 0 0 0 -1.5279 1.4521 0.9590 C 0 0 2 0 0 0 -2.4967 1.5283 1.4554 H 0 0 0 0 0 0 -1.5882 1.4519 -0.5646 C 0 0 0 0 0 0 2.4915 0.7185 9.4466 S 0 0 0 0 0 0 1.5486 -0.2143 8.8170 O 0 0 0 0 0 0 3.8284 0.2750 9.8639 O 0 0 0 0 0 0 1.6722 1.5173 10.8599 C 0 0 0 0 0 0 6.0808 3.7640 6.5658 H 0 0 0 0 0 0 6.9796 5.1701 7.1282 H 0 0 0 0 0 0 6.6452 3.8532 8.2448 H 0 0 0 0 0 0 5.5979 7.0622 7.2207 H 0 0 0 0 0 0 3.5024 8.2046 7.8667 H 0 0 0 0 0 0 1.6215 6.9030 8.8449 H 0 0 0 0 0 0 1.8391 4.4602 9.1647 H 0 0 0 0 0 0 4.2731 2.7017 9.6131 H 0 0 0 0 0 0 4.7377 2.3825 7.9750 H 0 0 0 0 0 0 0.0803 1.9229 8.1991 H 0 0 0 0 0 0 -1.2780 2.3409 6.1918 H 0 0 0 0 0 0 2.3124 3.0974 3.9194 H 0 0 0 0 0 0 3.6709 2.6723 5.9079 H 0 0 0 0 0 0 0.9730 2.1128 2.5602 H 0 0 0 0 0 0 1.4445 2.4786 0.3822 H 0 0 0 0 0 0 0.3362 3.4718 -0.5525 H 0 0 0 0 0 0 1.2594 0.0455 0.4544 H 0 0 0 0 0 0 0.0868 -0.8292 -0.5278 H 0 0 0 0 0 0 -0.3539 0.0442 2.2125 H 0 0 0 0 0 0 -1.5045 -0.7180 1.1326 H 0 0 0 0 0 0 -2.1311 0.5998 -0.9781 H 0 0 0 0 0 0 -2.0014 2.3725 -0.9813 H 0 0 0 0 0 0 0.7313 1.9486 10.5288 H 0 0 0 0 0 0 1.4838 0.7563 11.6143 H 0 0 0 0 0 0 2.3239 2.2873 11.2649 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 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 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 10 15 2 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 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 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 47 1 0 0 0 21 48 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 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 31 2 0 0 0 29 32 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC00639701 > 19_S_18_26_21_20 > 22_S_21_28_24_23 > 26_R_19_28_25_27 > -2.23054 > 7.12012e-05 > 1 > 19_S_18_26_21_20 > 22_S_21_28_24_23 > 26_R_19_28_25_27 > 19_S_18_26_21_20 > 22_S_21_28_24_23 > 26_R_19_28_25_27 > ZINC00639701-74 $$$$ ZINC00641294 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -0.5270 -0.3670 2.5828 C 0 0 0 0 0 0 -0.0426 -0.5726 1.1288 C 0 0 0 0 0 0 -0.6737 0.4859 0.1993 C 0 0 0 0 0 0 -0.0227 1.8549 0.3414 C 0 0 0 0 0 0 1.2073 2.1181 0.8478 C 0 0 0 0 0 0 2.0208 0.9520 1.3187 C 0 0 0 0 0 0 3.0874 1.0375 1.9237 O 0 0 0 0 0 0 1.4953 -0.4593 1.0311 C 0 0 0 0 0 0 1.7309 3.5700 0.9679 C 0 0 0 0 0 0 2.0831 4.1201 -0.4259 C 0 0 0 0 0 0 1.3289 5.0327 -1.0827 C 0 0 0 0 0 0 1.6299 5.6284 -2.4515 C 0 0 0 0 0 0 2.5979 4.7504 -3.2772 C 0 0 0 0 0 0 3.7791 4.3175 -2.3757 C 0 0 0 0 0 0 3.3348 3.6427 -1.0731 C 0 0 0 0 0 0 4.0348 2.7406 -0.6186 O 0 0 0 0 0 0 1.8511 3.5209 -3.8441 C 0 0 0 0 0 0 3.1454 5.5693 -4.4609 C 0 0 0 0 0 0 0.1745 5.5232 -0.6044 O 0 0 0 0 0 0 2.7898 3.9235 2.0684 C 0 0 1 0 0 0 3.6673 3.2990 1.9106 H 0 0 0 0 0 0 3.3064 5.3580 1.9389 C 0 0 0 0 0 0 2.4351 6.4599 2.0970 C 0 0 0 0 0 0 2.9182 7.7743 1.9497 C 0 0 0 0 0 0 4.2742 7.9965 1.6427 C 0 0 0 0 0 0 5.1472 6.9033 1.4839 C 0 0 0 0 0 0 4.6651 5.5887 1.6317 C 0 0 0 0 0 0 2.3202 3.6315 3.5076 C 0 0 0 0 0 0 1.1394 3.3976 3.7782 O 0 0 0 0 0 0 3.3208 3.6733 4.3992 O 0 0 0 0 0 0 3.0404 3.4052 5.7599 C 0 0 0 0 0 0 -0.8656 2.7993 -0.1066 O 0 0 0 0 0 0 -0.4740 -1.9783 0.6706 C 0 0 0 0 0 0 -1.6077 -0.4908 2.6617 H 0 0 0 0 0 0 -0.0669 -1.0877 3.2598 H 0 0 0 0 0 0 -0.2940 0.6283 2.9640 H 0 0 0 0 0 0 -1.7482 0.5574 0.3796 H 0 0 0 0 0 0 -0.5587 0.1856 -0.8434 H 0 0 0 0 0 0 1.9713 -1.1568 1.7206 H 0 0 0 0 0 0 1.8304 -0.7329 0.0306 H 0 0 0 0 0 0 0.8551 4.1284 1.2940 H 0 0 0 0 0 0 0.7088 5.7993 -3.0121 H 0 0 0 0 0 0 2.0765 6.6099 -2.2805 H 0 0 0 0 0 0 4.4405 3.6381 -2.9139 H 0 0 0 0 0 0 4.3796 5.1848 -2.1007 H 0 0 0 0 0 0 1.0496 3.8196 -4.5208 H 0 0 0 0 0 0 2.5251 2.8737 -4.4071 H 0 0 0 0 0 0 1.3963 2.9105 -3.0629 H 0 0 0 0 0 0 3.6912 6.4507 -4.1215 H 0 0 0 0 0 0 3.8313 4.9784 -5.0696 H 0 0 0 0 0 0 2.3430 5.9140 -5.1145 H 0 0 0 0 0 0 -0.1258 6.1926 -1.2025 H 0 0 0 0 0 0 1.3917 6.2993 2.3293 H 0 0 0 0 0 0 2.2479 8.6122 2.0744 H 0 0 0 0 0 0 4.6457 9.0049 1.5323 H 0 0 0 0 0 0 6.1885 7.0716 1.2505 H 0 0 0 0 0 0 5.3417 4.7547 1.5039 H 0 0 0 0 0 0 2.3214 4.1229 6.1570 H 0 0 0 0 0 0 2.6332 2.4004 5.8807 H 0 0 0 0 0 0 3.9548 3.4761 6.3485 H 0 0 0 0 0 0 -0.4379 3.6431 -0.0216 H 0 0 0 0 0 0 -0.1520 -2.1840 -0.3510 H 0 0 0 0 0 0 -0.0467 -2.7531 1.3085 H 0 0 0 0 0 0 -1.5586 -2.0912 0.6996 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 8 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 2 0 0 0 4 32 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 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 9 41 1 0 0 0 10 15 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 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 28 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 M END > ZINC00641294 > 20_S_28_22_9_21 > 29.0465 > 8.59548e-05 > 1 > 20_S_28_22_9_21 > 20_S_28_22_9_21 > ZINC00641294-75 $$$$ ZINC00650185 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.9021 -4.8437 -0.6179 C 0 0 0 0 0 0 2.9161 -4.0302 0.2031 C 0 0 0 0 0 0 2.6278 -2.5881 0.1584 N 0 0 0 0 0 0 3.3111 -1.8683 -0.9304 C 0 0 0 0 0 0 4.7799 -1.5536 -0.5957 C 0 0 0 0 0 0 1.7181 -2.0431 1.0104 C 0 0 0 0 0 0 1.0858 -2.7221 1.8200 O 0 0 0 0 0 0 1.4153 -0.5954 0.9302 C 0 0 0 0 0 0 0.2602 0.0855 0.6223 C 0 0 0 0 0 0 0.4363 1.5175 0.6957 C 0 0 0 0 0 0 1.6926 1.8934 1.1393 C 0 0 0 0 0 0 2.6790 0.4801 1.4424 S 0 0 0 0 0 0 2.1154 3.1695 1.3595 N 0 0 0 0 0 0 3.3658 3.6484 1.4656 C 0 0 0 0 0 0 4.3824 2.9735 1.3065 O 0 0 0 0 0 0 3.3499 5.0721 1.7541 C 0 0 0 0 0 0 4.5046 5.7580 1.8726 C 0 0 0 0 0 0 4.6432 7.1965 2.1620 C 0 0 0 0 0 0 3.5309 8.0458 2.3672 C 0 0 0 0 0 0 3.7152 9.4154 2.6400 C 0 0 0 0 0 0 5.0141 9.9557 2.7125 C 0 0 0 0 0 0 6.1272 9.1175 2.5069 C 0 0 0 0 0 0 5.9401 7.7486 2.2345 C 0 0 0 0 0 0 5.2124 11.4288 3.0035 C 0 0 0 0 0 0 -0.6184 2.5369 0.3759 C 0 0 0 0 0 0 -0.7258 3.6036 0.9731 O 0 0 0 0 0 0 -1.3822 2.2726 -0.6767 N 0 0 0 0 0 0 -1.0207 -0.6254 0.2605 C 0 0 0 0 0 0 2.1395 -5.9070 -0.5790 H 0 0 0 0 0 0 0.8902 -4.7201 -0.2301 H 0 0 0 0 0 0 1.9005 -4.5427 -1.6654 H 0 0 0 0 0 0 3.9201 -4.2278 -0.1717 H 0 0 0 0 0 0 2.9231 -4.3827 1.2367 H 0 0 0 0 0 0 3.2765 -2.4800 -1.8326 H 0 0 0 0 0 0 2.7917 -0.9490 -1.2015 H 0 0 0 0 0 0 4.8741 -0.9578 0.3116 H 0 0 0 0 0 0 5.3680 -2.4599 -0.4533 H 0 0 0 0 0 0 5.2455 -0.9890 -1.4039 H 0 0 0 0 0 0 1.3712 3.8514 1.4308 H 0 0 0 0 0 0 2.4045 5.5768 1.8735 H 0 0 0 0 0 0 5.4350 5.2192 1.7475 H 0 0 0 0 0 0 2.5224 7.6665 2.3209 H 0 0 0 0 0 0 2.8531 10.0481 2.7932 H 0 0 0 0 0 0 7.1292 9.5184 2.5566 H 0 0 0 0 0 0 6.8054 7.1203 2.0802 H 0 0 0 0 0 0 5.2321 11.9963 2.0729 H 0 0 0 0 0 0 4.4045 11.8152 3.6255 H 0 0 0 0 0 0 6.1520 11.5986 3.5301 H 0 0 0 0 0 0 -1.2378 1.4253 -1.1993 H 0 0 0 0 0 0 -2.0730 2.9548 -0.9444 H 0 0 0 0 0 0 -1.1242 -0.7361 -0.8186 H 0 0 0 0 0 0 -1.0687 -1.6257 0.6920 H 0 0 0 0 0 0 -1.8973 -0.0970 0.6358 H 0 0 0 0 0 0 1 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 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 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 2 0 0 0 16 40 1 0 0 0 17 18 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 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 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC00650185 > 7.85169 > 9.3537e-05 > 1 > ZINC00650185-76 $$$$ ZINC00651132 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.9325 6.8705 -6.4501 C 0 0 0 0 0 0 -1.8429 6.3606 -5.0108 C 0 0 0 0 0 0 -1.7685 4.9427 -5.0434 O 0 0 0 0 0 0 -1.6793 4.2634 -3.8487 C 0 0 0 0 0 0 -1.6069 2.8565 -3.9239 C 0 0 0 0 0 0 -1.5108 2.0757 -2.7551 C 0 0 0 0 0 0 -1.4847 2.7076 -1.4991 C 0 0 0 0 0 0 -1.5617 4.1097 -1.4030 C 0 0 0 0 0 0 -1.6571 4.8875 -2.5746 C 0 0 0 0 0 0 -1.3466 1.7098 -0.0165 S 0 0 0 0 0 0 -2.3066 0.6003 -0.0902 O 0 0 0 0 0 0 -1.2624 2.5699 1.1726 O 0 0 0 0 0 0 0.1911 0.9408 -0.1468 N 0 0 0 0 0 0 1.4541 1.5430 -0.1224 C 0 0 0 0 0 0 2.6900 0.9429 0.0217 C 0 0 0 0 0 0 3.7934 1.8710 -0.0721 C 0 0 0 0 0 0 3.3532 3.1681 -0.2717 C 0 0 0 0 0 0 1.6176 3.2636 -0.2955 S 0 0 0 0 0 0 4.1184 4.4485 -0.4102 C 0 0 0 0 0 0 4.6532 5.0209 0.9180 C 0 0 0 0 0 0 5.1248 3.9856 1.9591 C 0 0 0 0 0 0 6.3938 3.1991 1.5861 C 0 0 0 0 0 0 6.3717 2.4241 0.2523 C 0 0 0 0 0 0 5.2356 1.3958 0.0627 C 0 0 0 0 0 0 2.8644 -0.5316 0.2361 C 0 0 0 0 0 0 3.7085 -1.2107 -0.3372 O 0 0 0 0 0 0 2.0683 -1.0713 1.1530 N 0 0 0 0 0 0 -1.0579 6.5676 -7.0260 H 0 0 0 0 0 0 -2.8164 6.4735 -6.9498 H 0 0 0 0 0 0 -1.9919 7.9586 -6.4766 H 0 0 0 0 0 0 -2.7229 6.6835 -4.4521 H 0 0 0 0 0 0 -0.9576 6.7780 -4.5286 H 0 0 0 0 0 0 -1.6254 2.3745 -4.8907 H 0 0 0 0 0 0 -1.4561 0.9987 -2.8123 H 0 0 0 0 0 0 -1.5406 4.5799 -0.4305 H 0 0 0 0 0 0 -1.7111 5.9600 -2.4677 H 0 0 0 0 0 0 0.1215 -0.0552 -0.2819 H 0 0 0 0 0 0 4.9092 4.3372 -1.1466 H 0 0 0 0 0 0 3.4716 5.2029 -0.8601 H 0 0 0 0 0 0 5.4353 5.7544 0.7197 H 0 0 0 0 0 0 3.8386 5.5787 1.3820 H 0 0 0 0 0 0 5.3252 4.5147 2.8915 H 0 0 0 0 0 0 4.3161 3.2975 2.2059 H 0 0 0 0 0 0 7.2402 3.8868 1.5693 H 0 0 0 0 0 0 6.6060 2.4963 2.3928 H 0 0 0 0 0 0 6.4526 3.0909 -0.6000 H 0 0 0 0 0 0 7.3063 1.8631 0.2123 H 0 0 0 0 0 0 5.4806 0.8044 -0.8206 H 0 0 0 0 0 0 5.3066 0.6962 0.8962 H 0 0 0 0 0 0 1.4187 -0.4812 1.6523 H 0 0 0 0 0 0 2.1752 -2.0499 1.3649 H 0 0 0 0 0 0 1 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 11 2 0 0 0 10 12 2 0 0 0 10 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 15 25 1 0 0 0 16 24 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 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 1 0 0 0 22 44 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 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC00651132 > -9.0749 > 7.48942e-05 > 1 > ZINC00651132-77 $$$$ ZINC00651782 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -8.4637 -1.5618 -3.4958 C 0 0 0 0 0 0 -8.3925 -1.6905 -1.9669 C 0 0 0 0 0 0 -7.6955 -2.9901 -1.5373 C 0 0 0 0 0 0 -7.7348 -0.4705 -1.3351 C 0 0 0 0 0 0 -8.4618 0.3564 -0.4671 C 0 0 0 0 0 0 -7.8797 1.4933 0.1426 C 0 0 0 0 0 0 -6.4880 1.7727 -0.0888 C 0 0 0 0 0 0 -5.7662 0.9643 -1.0289 C 0 0 0 0 0 0 -6.4000 -0.1508 -1.6185 C 0 0 0 0 0 0 -4.3102 1.2154 -1.4520 C 0 0 0 0 0 0 -3.3694 0.1636 -0.8446 C 0 0 0 0 0 0 -4.1506 1.2931 -2.9818 C 0 0 0 0 0 0 -5.5880 3.1211 0.7841 S 0 0 0 0 0 0 -4.2618 2.6396 1.1928 O 0 0 0 0 0 0 -6.4198 3.8070 1.7797 O 0 0 0 0 0 0 -5.3383 4.2664 -0.4633 N 0 0 1 0 0 0 -6.4933 4.8463 -1.0183 N 0 0 0 0 0 0 -6.7809 6.1177 -0.7320 C 0 0 0 0 0 0 -5.9803 6.8551 -0.1575 O 0 0 0 0 0 0 -8.1072 6.6141 -1.2309 C 0 0 0 0 0 0 -9.2148 5.7488 -1.3710 C 0 0 0 0 0 0 -10.4310 6.2852 -1.8247 C 0 0 0 0 0 0 -10.5933 7.5834 -2.1364 N 0 0 0 0 0 0 -9.5414 8.4106 -1.9894 C 0 0 0 0 0 0 -8.2852 7.9756 -1.5416 C 0 0 0 0 0 0 -8.7959 2.3496 1.0309 C 0 0 0 0 0 0 -10.2630 2.4154 0.5572 C 0 0 0 0 0 0 -8.7354 1.8825 2.4943 C 0 0 0 0 0 0 -8.9860 -2.4110 -3.9372 H 0 0 0 0 0 0 -9.0016 -0.6588 -3.7862 H 0 0 0 0 0 0 -7.4716 -1.5158 -3.9451 H 0 0 0 0 0 0 -9.4195 -1.7444 -1.6022 H 0 0 0 0 0 0 -7.6918 -3.0890 -0.4512 H 0 0 0 0 0 0 -8.2061 -3.8631 -1.9444 H 0 0 0 0 0 0 -6.6600 -3.0263 -1.8761 H 0 0 0 0 0 0 -9.4881 0.0926 -0.2682 H 0 0 0 0 0 0 -5.8495 -0.7875 -2.2942 H 0 0 0 0 0 0 -3.9616 2.1840 -1.1151 H 0 0 0 0 0 0 -2.3312 0.3644 -1.1098 H 0 0 0 0 0 0 -3.4326 0.1680 0.2443 H 0 0 0 0 0 0 -3.6108 -0.8431 -1.1861 H 0 0 0 0 0 0 -4.8088 2.0529 -3.4043 H 0 0 0 0 0 0 -3.1289 1.5648 -3.2495 H 0 0 0 0 0 0 -4.3687 0.3481 -3.4780 H 0 0 0 0 0 0 -4.7850 5.0314 -0.0661 H 0 0 0 0 0 0 -7.1472 4.2426 -1.4916 H 0 0 0 0 0 0 -9.1598 4.7014 -1.1199 H 0 0 0 0 0 0 -11.2989 5.6525 -1.9389 H 0 0 0 0 0 0 -9.7068 9.4489 -2.2364 H 0 0 0 0 0 0 -7.4697 8.6769 -1.4301 H 0 0 0 0 0 0 -8.4877 3.3866 0.9530 H 0 0 0 0 0 0 -10.7968 1.4777 0.7091 H 0 0 0 0 0 0 -10.8101 3.1747 1.1174 H 0 0 0 0 0 0 -10.3324 2.6795 -0.4982 H 0 0 0 0 0 0 -7.7167 1.8944 2.8818 H 0 0 0 0 0 0 -9.3340 2.5269 3.1387 H 0 0 0 0 0 0 -9.1099 0.8640 2.6004 H 0 0 0 0 0 0 1 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 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 26 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 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 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M END > ZINC00651782 > -38.2769 > 8.33531e-05 > 1 > 16_R_13_17_45 > 16_R_13_17_45 > ZINC00651782-78 $$$$ ZINC00653248 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.5184 -6.9716 2.9389 C 0 0 0 0 0 0 3.8967 -5.4920 3.0824 C 0 0 0 0 0 0 4.4879 -4.9697 1.8670 N 0 0 0 0 0 0 3.9641 -4.0639 0.9728 C 0 0 0 0 0 0 4.8939 -3.8629 -0.0115 C 0 0 0 0 0 0 5.9738 -4.7092 0.3846 C 0 0 0 0 0 0 5.7193 -5.3732 1.5000 N 0 0 0 0 0 0 7.2936 -4.9177 -0.2973 C 0 0 0 0 0 0 4.8219 -2.9834 -1.2442 C 0 0 1 0 0 0 5.8169 -2.5842 -1.4481 H 0 0 0 0 0 0 4.4008 -3.8149 -2.4636 C 0 0 0 0 0 0 3.9502 -1.8097 -1.1489 N 0 0 0 0 0 0 3.8109 -0.9454 -0.1331 C 0 0 0 0 0 0 4.5113 -0.9454 0.8758 O 0 0 0 0 0 0 2.7707 0.1166 -0.3429 C 0 0 0 0 0 0 1.5681 -0.1622 -1.0344 C 0 0 0 0 0 0 0.5949 0.8426 -1.2010 C 0 0 0 0 0 0 0.8094 2.1279 -0.6690 C 0 0 0 0 0 0 1.9961 2.4118 0.0372 C 0 0 0 0 0 0 2.9710 1.4048 0.1983 C 0 0 0 0 0 0 2.2118 3.7892 0.6401 C 0 0 0 0 0 0 1.4526 3.9538 1.8682 N 0 0 0 0 0 0 1.2848 3.0523 2.9038 C 0 0 0 0 0 0 0.5128 3.6942 3.8238 C 0 0 0 0 0 0 0.2549 4.9864 3.3010 C 0 0 0 0 0 0 0.8361 5.1387 2.1163 N 0 0 0 0 0 0 0.0435 3.1565 5.1016 N 0 3 0 0 0 0 -0.6446 3.8839 5.8083 O 0 0 0 0 0 0 0.3663 2.0086 5.3873 O 0 5 0 0 0 0 2.8050 -7.1180 2.1279 H 0 0 0 0 0 0 4.3981 -7.5788 2.7227 H 0 0 0 0 0 0 3.0693 -7.3505 3.8566 H 0 0 0 0 0 0 4.6103 -5.3590 3.8966 H 0 0 0 0 0 0 3.0176 -4.8964 3.3302 H 0 0 0 0 0 0 2.9840 -3.6340 1.1121 H 0 0 0 0 0 0 7.7987 -3.9672 -0.4663 H 0 0 0 0 0 0 7.9589 -5.5407 0.3015 H 0 0 0 0 0 0 7.1616 -5.4071 -1.2615 H 0 0 0 0 0 0 5.0921 -4.6422 -2.6284 H 0 0 0 0 0 0 3.4068 -4.2430 -2.3289 H 0 0 0 0 0 0 4.3909 -3.2157 -3.3745 H 0 0 0 0 0 0 3.3615 -1.6247 -1.9441 H 0 0 0 0 0 0 1.3736 -1.1489 -1.4290 H 0 0 0 0 0 0 -0.3228 0.6258 -1.7289 H 0 0 0 0 0 0 0.0552 2.8932 -0.7907 H 0 0 0 0 0 0 3.8809 1.6124 0.7456 H 0 0 0 0 0 0 3.2675 3.9531 0.8593 H 0 0 0 0 0 0 1.9114 4.5534 -0.0789 H 0 0 0 0 0 0 1.7086 2.0584 2.8972 H 0 0 0 0 0 0 -0.3167 5.7959 3.7316 H 0 0 0 0 0 0 1 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 7 1 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 9 1 0 0 0 6 7 2 0 0 0 6 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 11 1 0 0 0 9 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 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 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 19 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC00653248 > 9_R_12_5_11_10 > -12.8408 > 6.25868e-05 > 1 > 9_R_12_5_11_10 > 9_R_12_5_11_10 > ZINC00653248-79 $$$$ ZINC00657977 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -4.5673 -3.2040 0.3664 C 0 0 0 0 0 0 -3.5180 -2.0901 0.2822 C 0 0 0 0 0 0 -2.1643 -2.6199 0.2678 N 0 0 0 0 0 0 -0.9978 -1.9003 0.1991 C 0 0 0 0 0 0 0.0907 -2.6361 0.2027 N 0 0 0 0 0 0 1.1890 -1.9010 0.1351 C 0 0 0 0 0 0 1.2735 -0.5793 0.0689 N 0 0 0 0 0 0 0.0785 0.0060 0.0760 C 0 0 0 0 0 0 -1.1026 -0.5878 0.1390 N 0 0 0 0 0 0 -0.0005 1.3603 0.0131 O 0 0 0 0 0 0 1.1605 2.0972 -0.0528 C 0 0 0 0 0 0 1.7829 2.5486 1.1292 C 0 0 0 0 0 0 2.9625 3.3159 1.0625 C 0 0 0 0 0 0 3.5318 3.6518 -0.1903 C 0 0 0 0 0 0 2.8926 3.2080 -1.3706 C 0 0 0 0 0 0 1.7131 2.4406 -1.3036 C 0 0 0 0 0 0 4.7812 4.4599 -0.2963 C 0 0 0 0 0 0 5.3042 4.7720 -1.3674 O 0 0 0 0 0 0 5.2776 4.8112 0.8939 O 0 0 0 0 0 0 6.4653 5.5852 0.9503 C 0 0 0 0 0 0 6.8476 5.8528 2.4055 C 0 0 0 0 0 0 6.1900 5.4212 3.3545 O 0 0 0 0 0 0 7.9582 6.5945 2.5112 O 0 0 0 0 0 0 8.4409 6.9284 3.8009 C 0 0 0 0 0 0 2.3314 -2.6293 0.1368 O 0 0 0 0 0 0 3.5832 -1.9494 0.0678 C 0 0 0 0 0 0 4.7131 -2.9845 0.0848 C 0 0 0 0 0 0 -4.5018 -3.8785 -0.4880 H 0 0 0 0 0 0 -4.4500 -3.7940 1.2760 H 0 0 0 0 0 0 -5.5732 -2.7830 0.3757 H 0 0 0 0 0 0 -3.6203 -1.4100 1.1292 H 0 0 0 0 0 0 -3.6716 -1.4937 -0.6185 H 0 0 0 0 0 0 -2.0287 -3.6168 0.3119 H 0 0 0 0 0 0 1.3579 2.2998 2.0907 H 0 0 0 0 0 0 3.4218 3.6417 1.9853 H 0 0 0 0 0 0 3.3070 3.4561 -2.3379 H 0 0 0 0 0 0 1.2349 2.1092 -2.2136 H 0 0 0 0 0 0 7.2825 5.0579 0.4565 H 0 0 0 0 0 0 6.3192 6.5363 0.4366 H 0 0 0 0 0 0 7.6990 7.5031 4.3571 H 0 0 0 0 0 0 8.6822 6.0298 4.3705 H 0 0 0 0 0 0 9.3451 7.5309 3.7159 H 0 0 0 0 0 0 3.6427 -1.3556 -0.8460 H 0 0 0 0 0 0 3.6938 -1.2709 0.9155 H 0 0 0 0 0 0 4.6322 -3.6650 -0.7630 H 0 0 0 0 0 0 5.6874 -2.4984 0.0331 H 0 0 0 0 0 0 4.6833 -3.5803 0.9973 H 0 0 0 0 0 0 1 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 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 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 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 2 0 0 0 17 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 2 0 0 0 21 23 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 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 27 47 1 0 0 0 M END > ZINC00657977 > -178.603 > 8.27124e-05 > 1 > ZINC00657977-80 $$$$ ZINC00657980 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.3284 -12.4470 0.1327 C 0 0 0 0 0 0 -0.1443 -12.3545 -0.2750 C 0 0 0 0 0 0 -0.4708 -11.0009 -0.5333 O 0 0 0 0 0 0 -1.7240 -10.6897 -0.9033 C 0 0 0 0 0 0 -2.6441 -11.4933 -1.0559 O 0 0 0 0 0 0 -1.9173 -9.1966 -1.1364 C 0 0 0 0 0 0 -1.6091 -8.4951 0.0640 O 0 0 0 0 0 0 -1.6740 -7.1232 0.0232 C 0 0 0 0 0 0 -1.3793 -6.3892 1.1870 C 0 0 0 0 0 0 -1.4493 -4.9859 1.1102 C 0 0 0 0 0 0 -1.7879 -4.4158 -0.1381 C 0 0 0 0 0 0 -2.0949 -5.1805 -1.2150 N 0 0 0 0 0 0 -2.0265 -6.5151 -1.1395 N 0 0 0 0 0 0 -1.9503 -3.0617 -0.3191 O 0 0 0 0 0 0 -0.8948 -2.2278 -0.1473 C 0 0 0 0 0 0 0.3234 -2.7324 0.0423 N 0 0 0 0 0 0 1.2429 -1.7936 0.1604 C 0 0 0 0 0 0 1.0830 -0.4857 0.1301 N 0 0 0 0 0 0 -0.1789 -0.1500 -0.0573 C 0 0 0 0 0 0 -1.2238 -0.9439 -0.1980 N 0 0 0 0 0 0 -0.4024 1.2073 -0.0963 N 0 0 0 0 0 0 -1.6567 1.9123 -0.3226 C 0 0 0 0 0 0 -1.6154 3.3041 0.3231 C 0 0 0 0 0 0 -1.9783 2.0048 -1.8218 C 0 0 0 0 0 0 2.5410 -2.2046 0.3574 N 0 0 0 0 0 0 3.0612 -3.5642 0.4145 C 0 0 0 0 0 0 3.2574 -4.1452 -0.9940 C 0 0 0 0 0 0 4.3671 -3.6070 1.2196 C 0 0 0 0 0 0 1.6092 -13.4798 0.3390 H 0 0 0 0 0 0 1.9782 -12.0750 -0.6597 H 0 0 0 0 0 0 1.5233 -11.8610 1.0311 H 0 0 0 0 0 0 -0.7808 -12.7438 0.5212 H 0 0 0 0 0 0 -0.3274 -12.9569 -1.1661 H 0 0 0 0 0 0 -2.9486 -9.0044 -1.4351 H 0 0 0 0 0 0 -1.2618 -8.8776 -1.9476 H 0 0 0 0 0 0 -1.1103 -6.8911 2.1034 H 0 0 0 0 0 0 -1.2385 -4.3672 1.9686 H 0 0 0 0 0 0 0.4337 1.7572 0.0149 H 0 0 0 0 0 0 -2.4512 1.3412 0.1616 H 0 0 0 0 0 0 -0.8402 3.9316 -0.1180 H 0 0 0 0 0 0 -2.5679 3.8201 0.1962 H 0 0 0 0 0 0 -1.4250 3.2368 1.3949 H 0 0 0 0 0 0 -2.0581 1.0131 -2.2691 H 0 0 0 0 0 0 -2.9303 2.5101 -1.9875 H 0 0 0 0 0 0 -1.2105 2.5558 -2.3658 H 0 0 0 0 0 0 3.1971 -1.4444 0.4351 H 0 0 0 0 0 0 2.3251 -4.1789 0.9361 H 0 0 0 0 0 0 2.3172 -4.1656 -1.5470 H 0 0 0 0 0 0 3.9733 -3.5625 -1.5745 H 0 0 0 0 0 0 3.6244 -5.1709 -0.9470 H 0 0 0 0 0 0 4.2197 -3.2309 2.2327 H 0 0 0 0 0 0 4.7382 -4.6291 1.3051 H 0 0 0 0 0 0 5.1507 -3.0112 0.7501 H 0 0 0 0 0 0 1 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 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 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 25 1 0 0 0 18 19 2 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 22 23 1 0 0 0 22 24 1 0 0 0 22 39 1 0 0 0 23 40 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 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 28 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC00657980 > -176.433 > 8.49684e-05 > 1 > ZINC00657980-81 $$$$ ZINC00658805 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.7496 3.4889 0.5453 C 0 0 0 0 0 0 1.1000 2.0038 0.4416 C 0 0 0 0 0 0 -0.1098 1.2622 0.4261 O 0 0 0 0 0 0 -0.0445 -0.1088 0.2821 C 0 0 0 0 0 0 1.1724 -0.8347 0.2389 C 0 0 0 0 0 0 1.1736 -2.2354 0.0835 C 0 0 0 0 0 0 -0.0536 -2.9181 -0.0304 C 0 0 0 0 0 0 -1.2660 -2.2080 0.0185 C 0 0 0 0 0 0 -1.2739 -0.7994 0.1741 C 0 0 0 0 0 0 -2.4214 -0.0315 0.2328 O 0 0 0 0 0 0 -3.7012 -0.6266 0.0544 C 0 0 0 0 0 0 -4.7204 0.3633 0.6273 C 0 0 0 0 0 0 -3.9613 -0.8890 -1.4381 C 0 0 0 0 0 0 2.4909 -3.0040 0.0335 C 0 0 2 0 0 0 3.3093 -2.3177 0.2574 H 0 0 0 0 0 0 2.7685 -3.6094 -1.3391 C 0 0 0 0 0 0 2.8360 -4.9428 -1.5416 C 0 0 0 0 0 0 3.0803 -5.4668 -2.8616 C 0 0 0 0 0 0 3.2648 -4.6137 -3.8808 C 0 0 0 0 0 0 3.2442 -3.2478 -3.7036 O 0 0 0 0 0 0 3.0315 -2.6682 -2.4711 C 0 0 0 0 0 0 3.0875 -1.4476 -2.3278 O 0 0 0 0 0 0 3.5215 -5.0287 -5.3131 C 0 0 0 0 0 0 2.6897 -5.8409 -0.5096 O 0 0 0 0 0 0 2.6248 -5.4002 0.7903 C 0 0 0 0 0 0 2.5388 -4.0864 1.0992 C 0 0 0 0 0 0 2.5113 -3.6347 2.4541 C 0 0 0 0 0 0 2.5174 -3.3082 3.5653 N 0 0 0 0 0 0 2.6604 -6.4453 1.6932 N 0 0 0 0 0 0 1.6495 4.1034 0.5610 H 0 0 0 0 0 0 0.1407 3.8039 -0.3023 H 0 0 0 0 0 0 0.1859 3.6923 1.4560 H 0 0 0 0 0 0 1.7143 1.7120 1.2947 H 0 0 0 0 0 0 1.6701 1.8242 -0.4715 H 0 0 0 0 0 0 2.1220 -0.3283 0.3126 H 0 0 0 0 0 0 -0.0734 -3.9914 -0.1553 H 0 0 0 0 0 0 -2.1798 -2.7725 -0.0712 H 0 0 0 0 0 0 -3.7905 -1.5476 0.6307 H 0 0 0 0 0 0 -4.6725 1.3216 0.1094 H 0 0 0 0 0 0 -5.7375 -0.0183 0.5387 H 0 0 0 0 0 0 -4.5254 0.5497 1.6837 H 0 0 0 0 0 0 -3.8948 0.0357 -2.0120 H 0 0 0 0 0 0 -3.2393 -1.5861 -1.8613 H 0 0 0 0 0 0 -4.9548 -1.3090 -1.5952 H 0 0 0 0 0 0 3.1043 -6.5345 -3.0263 H 0 0 0 0 0 0 3.5822 -4.1564 -5.9649 H 0 0 0 0 0 0 4.4609 -5.5769 -5.3881 H 0 0 0 0 0 0 2.7166 -5.6689 -5.6751 H 0 0 0 0 0 0 2.7156 -7.4057 1.3818 H 0 0 0 0 0 0 2.6097 -6.3156 2.6964 H 0 0 0 0 0 0 1 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 14 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 11 12 1 0 0 0 11 13 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 16 1 0 0 0 16 21 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 18 45 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 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 3 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00658805 > 14_S_16_26_6_15 > 36.3708 > 0.000137545 > 1 > 14_S_16_26_6_15 > 14_S_16_26_6_15 > ZINC00658805-82 $$$$ ZINC00658975 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.4854 -0.3952 4.3528 C 0 0 0 0 0 0 4.5259 0.7888 4.4971 C 0 0 0 0 0 0 3.2283 0.3013 4.7910 O 0 0 0 0 0 0 2.2116 1.1687 4.8868 C 0 0 0 0 0 0 2.3018 2.3896 4.7527 O 0 0 0 0 0 0 0.8825 0.4677 5.1781 C 0 0 0 0 0 0 -0.3273 1.3631 4.9156 C 0 0 0 0 0 0 -0.8172 1.8079 3.7241 C 0 0 0 0 0 0 -2.0547 2.7046 3.6540 C 0 0 2 0 0 0 -1.7367 3.6231 3.1714 H 0 0 0 0 0 0 -2.4712 3.1540 5.0432 C 0 0 0 0 0 0 -1.9078 2.6514 6.1623 C 0 0 0 0 0 0 -0.9129 1.7088 6.1134 O 0 0 0 0 0 0 -2.2341 2.9931 7.4606 N 0 0 0 0 0 0 -3.4818 4.1621 5.1014 C 0 0 0 0 0 0 -4.2827 4.9936 5.1976 N 0 0 0 0 0 0 -3.2283 2.0324 2.9231 C 0 0 0 0 0 0 -3.7885 0.8901 3.5347 C 0 0 0 0 0 0 -4.8750 0.2131 2.9609 C 0 0 0 0 0 0 -5.4395 0.6616 1.7459 C 0 0 0 0 0 0 -4.8822 1.8013 1.1156 C 0 0 0 0 0 0 -3.7744 2.4928 1.6896 C 0 0 0 0 0 0 -3.2538 3.6183 0.9996 C 0 0 0 0 0 0 -3.8170 4.0538 -0.2136 C 0 0 0 0 0 0 -4.9129 3.3735 -0.7658 C 0 0 0 0 0 0 -5.4396 2.2521 -0.1035 C 0 0 0 0 0 0 -6.5111 0.0365 1.1370 O 0 0 0 0 0 0 -7.1032 -1.0820 1.7804 C 0 0 0 0 0 0 -0.2041 1.5051 2.3977 C 0 0 0 0 0 0 -0.2776 2.2658 1.4314 O 0 0 0 0 0 0 0.4446 0.3283 2.3553 O 0 0 0 0 0 0 1.1133 -0.0623 1.1689 C 0 0 0 0 0 0 1.9349 -1.3212 1.4578 C 0 0 0 0 0 0 5.1697 -1.0595 3.5482 H 0 0 0 0 0 0 6.4943 -0.0505 4.1260 H 0 0 0 0 0 0 5.5298 -0.9778 5.2732 H 0 0 0 0 0 0 4.5050 1.3688 3.5730 H 0 0 0 0 0 0 4.8604 1.4536 5.2949 H 0 0 0 0 0 0 0.8827 0.1746 6.2276 H 0 0 0 0 0 0 0.8092 -0.4544 4.6033 H 0 0 0 0 0 0 -1.7192 2.6136 8.2434 H 0 0 0 0 0 0 -2.9070 3.7138 7.6906 H 0 0 0 0 0 0 -3.3837 0.5216 4.4665 H 0 0 0 0 0 0 -5.2585 -0.6514 3.4795 H 0 0 0 0 0 0 -2.4054 4.1767 1.3549 H 0 0 0 0 0 0 -3.4017 4.9116 -0.7224 H 0 0 0 0 0 0 -5.3471 3.7065 -1.6971 H 0 0 0 0 0 0 -6.2804 1.7372 -0.5443 H 0 0 0 0 0 0 -6.3958 -1.9065 1.8779 H 0 0 0 0 0 0 -7.4914 -0.8171 2.7648 H 0 0 0 0 0 0 -7.9415 -1.4377 1.1815 H 0 0 0 0 0 0 1.7695 0.7394 0.8260 H 0 0 0 0 0 0 0.3840 -0.2520 0.3802 H 0 0 0 0 0 0 2.6740 -1.1354 2.2375 H 0 0 0 0 0 0 1.2946 -2.1392 1.7883 H 0 0 0 0 0 0 2.4654 -1.6507 0.5645 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 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 14 41 1 0 0 0 14 42 1 0 0 0 15 16 3 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 44 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 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 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 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 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC00658975 > 9_S_8_11_17_10 > 34.3344 > 6.92524e-05 > 1 > 9_S_8_11_17_10 > 9_S_8_11_17_10 > ZINC00658975-83 $$$$ ZINC00662626 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.1650 5.5370 4.5872 C 0 0 0 0 0 0 -4.4585 5.4354 3.2025 O 0 0 0 0 0 0 -3.6095 4.7001 2.4011 C 0 0 0 0 0 0 -2.4474 4.0476 2.8822 C 0 0 0 0 0 0 -1.6241 3.3159 2.0071 C 0 0 0 0 0 0 -1.9409 3.2239 0.6376 C 0 0 0 0 0 0 -3.1017 3.8660 0.1592 C 0 0 0 0 0 0 -3.9410 4.6052 1.0297 C 0 0 0 0 0 0 -5.0852 5.2556 0.6148 O 0 0 0 0 0 0 -5.4864 5.1182 -0.7397 C 0 0 0 0 0 0 -1.0783 2.4740 -0.2831 C 0 0 0 0 0 0 0.3546 2.4367 -0.3513 C 0 0 0 0 0 0 0.6016 1.5520 -1.3683 C 0 0 0 0 0 0 -0.6140 1.1410 -1.8539 N 0 0 0 0 0 0 -0.7521 0.4803 -2.6076 H 0 0 0 0 0 0 -1.6453 1.7078 -1.2069 N 0 0 0 0 0 0 1.2789 3.1709 0.4842 C 0 0 0 0 0 0 2.5687 2.9582 0.8450 C 0 0 0 0 0 0 3.2091 3.9488 1.6492 C 0 0 0 0 0 0 3.7632 4.7539 2.2696 N 0 0 0 0 0 0 3.3676 1.7776 0.5002 C 0 0 0 0 0 0 2.9137 0.6828 0.1727 O 0 0 0 0 0 0 4.6973 1.9672 0.5941 N 0 0 0 0 0 0 5.7174 0.9568 0.3246 C 0 0 0 0 0 0 6.0090 0.1562 1.6132 C 0 0 0 0 0 0 6.8176 -1.1264 1.3577 C 0 0 0 0 0 0 8.3474 -0.9601 1.3638 C 0 0 0 0 0 0 8.9033 0.2980 0.6745 C 0 0 0 0 0 0 8.1444 0.7472 -0.5849 C 0 0 0 0 0 0 6.9515 1.6650 -0.2663 C 0 0 0 0 0 0 -3.2039 6.0243 4.7564 H 0 0 0 0 0 0 -4.9306 6.1425 5.0722 H 0 0 0 0 0 0 -4.1662 4.5579 5.0680 H 0 0 0 0 0 0 -2.1664 4.0898 3.9226 H 0 0 0 0 0 0 -0.7504 2.8125 2.3939 H 0 0 0 0 0 0 -3.3247 3.7742 -0.8925 H 0 0 0 0 0 0 -4.7461 5.5420 -1.4194 H 0 0 0 0 0 0 -5.6624 4.0735 -1.0001 H 0 0 0 0 0 0 -6.4209 5.6575 -0.8934 H 0 0 0 0 0 0 1.5250 1.1894 -1.7960 H 0 0 0 0 0 0 0.8759 4.0946 0.8761 H 0 0 0 0 0 0 5.0407 2.8717 0.8833 H 0 0 0 0 0 0 5.3351 0.2697 -0.4339 H 0 0 0 0 0 0 6.4945 0.7776 2.3669 H 0 0 0 0 0 0 5.0557 -0.1485 2.0486 H 0 0 0 0 0 0 6.4992 -1.5753 0.4159 H 0 0 0 0 0 0 6.5601 -1.8622 2.1209 H 0 0 0 0 0 0 8.7840 -1.8444 0.8973 H 0 0 0 0 0 0 8.7061 -0.9712 2.3941 H 0 0 0 0 0 0 9.9446 0.1042 0.4127 H 0 0 0 0 0 0 8.9403 1.1206 1.3901 H 0 0 0 0 0 0 7.8371 -0.1085 -1.1876 H 0 0 0 0 0 0 8.8377 1.3134 -1.2083 H 0 0 0 0 0 0 6.6510 2.1576 -1.1925 H 0 0 0 0 0 0 7.2816 2.4651 0.3981 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 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 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 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 30 1 0 0 0 24 25 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 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00662626 > 41.872 > 7.36173e-05 > 1 > ZINC00662626-84 $$$$ ZINC00674324 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.0728 0.4933 -3.0906 C 0 0 0 0 0 0 1.7584 0.8623 -1.6551 C 0 0 0 0 0 0 2.7912 0.9178 -0.6978 C 0 0 0 0 0 0 2.4982 1.2521 0.6394 C 0 0 0 0 0 0 1.1696 1.5330 1.0167 C 0 0 0 0 0 0 0.1305 1.4907 0.0618 C 0 0 0 0 0 0 0.4310 1.1435 -1.2719 C 0 0 0 0 0 0 -1.1430 1.7652 0.3943 N 0 0 0 0 0 0 -1.7416 2.8756 1.5675 S 0 0 0 0 0 0 -3.1405 3.1041 1.1800 O 0 0 0 0 0 0 -1.3867 2.3166 2.8804 O 0 0 0 0 0 0 -0.7905 4.3623 1.2567 C 0 0 0 0 0 0 0.2620 4.7194 2.1198 C 0 0 0 0 0 0 1.0205 5.8766 1.8540 C 0 0 0 0 0 0 0.7291 6.6846 0.7317 C 0 0 0 0 0 0 -0.3300 6.3088 -0.1335 C 0 0 0 0 0 0 -1.0895 5.1520 0.1321 C 0 0 0 0 0 0 1.5539 7.8249 0.5270 N 0 0 0 0 0 0 1.3673 8.8875 -0.2756 C 0 0 0 0 0 0 0.3844 9.0566 -0.9936 O 0 0 0 0 0 0 2.4771 9.9494 -0.2533 C 0 0 0 0 0 0 1.9307 11.3069 0.2390 C 0 0 0 0 0 0 3.0259 12.3875 0.2443 C 0 0 0 0 0 0 3.6692 12.5324 -1.1441 C 0 0 0 0 0 0 4.2122 11.1866 -1.6504 C 0 0 0 0 0 0 3.1138 10.1092 -1.6506 C 0 0 0 0 0 0 3.6049 1.2948 1.6729 C 0 0 0 0 0 0 1.9706 -0.5827 -3.2332 H 0 0 0 0 0 0 1.3954 0.9977 -3.7803 H 0 0 0 0 0 0 3.0918 0.7791 -3.3533 H 0 0 0 0 0 0 3.8086 0.6954 -0.9877 H 0 0 0 0 0 0 0.9526 1.7659 2.0488 H 0 0 0 0 0 0 -0.3546 1.0979 -2.0121 H 0 0 0 0 0 0 -1.8440 1.5148 -0.2825 H 0 0 0 0 0 0 0.4817 4.1013 2.9781 H 0 0 0 0 0 0 1.8255 6.1371 2.5255 H 0 0 0 0 0 0 -0.5777 6.8849 -1.0123 H 0 0 0 0 0 0 -1.8984 4.8630 -0.5229 H 0 0 0 0 0 0 2.3860 7.8672 1.0920 H 0 0 0 0 0 0 3.2565 9.6269 0.4385 H 0 0 0 0 0 0 1.1078 11.6295 -0.4020 H 0 0 0 0 0 0 1.5113 11.2026 1.2406 H 0 0 0 0 0 0 3.7911 12.1335 0.9790 H 0 0 0 0 0 0 2.6030 13.3427 0.5583 H 0 0 0 0 0 0 4.4723 13.2696 -1.1085 H 0 0 0 0 0 0 2.9309 12.9165 -1.8497 H 0 0 0 0 0 0 5.0433 10.8657 -1.0211 H 0 0 0 0 0 0 4.6161 11.3049 -2.6567 H 0 0 0 0 0 0 3.5309 9.1581 -1.9846 H 0 0 0 0 0 0 2.3459 10.3761 -2.3794 H 0 0 0 0 0 0 3.7150 0.3181 2.1448 H 0 0 0 0 0 0 4.5569 1.5650 1.2151 H 0 0 0 0 0 0 3.3847 2.0280 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 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 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 2 0 0 0 9 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 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 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 24 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 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC00674324 > -0.742638 > 8.84066e-05 > 1 > ZINC00674324-85 $$$$ ZINC00675019 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.0223 -0.1361 -1.3027 C 0 0 0 0 0 0 8.9295 0.2492 -0.3266 C 0 0 0 0 0 0 9.2026 0.3073 1.0536 C 0 0 0 0 0 0 8.1849 0.6625 1.9571 C 0 0 0 0 0 0 6.8893 0.9602 1.4872 C 0 0 0 0 0 0 6.6015 0.9036 0.1052 C 0 0 0 0 0 0 7.6339 0.5445 -0.7978 C 0 0 0 0 0 0 5.3136 1.2059 -0.2805 O 0 0 0 0 0 0 4.9887 1.1578 -1.6678 C 0 0 0 0 0 0 3.5155 1.5275 -1.8595 C 0 0 0 0 0 0 3.0191 1.5772 -2.9854 O 0 0 0 0 0 0 2.7984 1.7918 -0.7651 N 0 0 0 0 0 0 1.4469 2.1396 -0.8739 N 0 0 0 0 0 0 0.7519 2.4574 0.2208 C 0 0 0 0 0 0 1.2494 2.4233 1.3467 O 0 0 0 0 0 0 -0.6974 2.7900 0.0089 C 0 0 0 0 0 0 -1.1356 3.4483 -1.1633 C 0 0 0 0 0 0 -2.4975 3.7647 -1.3366 C 0 0 0 0 0 0 -3.4451 3.4301 -0.3463 C 0 0 0 0 0 0 -3.0028 2.7958 0.8389 C 0 0 0 0 0 0 -1.6407 2.4820 1.0121 C 0 0 0 0 0 0 -4.7975 3.7984 -0.5840 N 0 0 0 0 0 0 -5.9205 3.3136 -0.0270 C 0 0 0 0 0 0 -5.9483 2.4073 0.8035 O 0 0 0 0 0 0 -7.1664 3.9680 -0.5301 C 0 0 0 0 0 0 -8.3204 4.1137 0.4417 C 0 0 0 0 0 0 -8.4018 3.1019 -0.6738 C 0 0 0 0 0 0 5.8000 1.3418 2.4717 C 0 0 0 0 0 0 9.9285 0.4270 -2.2317 H 0 0 0 0 0 0 11.0097 0.0663 -0.8866 H 0 0 0 0 0 0 9.9600 -1.1991 -1.5364 H 0 0 0 0 0 0 10.1911 0.0796 1.4264 H 0 0 0 0 0 0 8.4050 0.7044 3.0138 H 0 0 0 0 0 0 7.4554 0.4878 -1.8604 H 0 0 0 0 0 0 5.1503 0.1558 -2.0678 H 0 0 0 0 0 0 5.6005 1.8627 -2.2323 H 0 0 0 0 0 0 3.1269 1.7801 0.1940 H 0 0 0 0 0 0 1.1184 2.0953 -1.8294 H 0 0 0 0 0 0 -0.4327 3.7257 -1.9355 H 0 0 0 0 0 0 -2.8065 4.2655 -2.2426 H 0 0 0 0 0 0 -3.6891 2.5488 1.6355 H 0 0 0 0 0 0 -1.3186 2.0005 1.9252 H 0 0 0 0 0 0 -4.9417 4.4862 -1.3043 H 0 0 0 0 0 0 -7.0418 4.7657 -1.2602 H 0 0 0 0 0 0 -8.1936 3.7315 1.4538 H 0 0 0 0 0 0 -8.9240 5.0153 0.3629 H 0 0 0 0 0 0 -9.0611 3.3137 -1.5127 H 0 0 0 0 0 0 -8.3286 2.0502 -0.3996 H 0 0 0 0 0 0 4.9729 0.6340 2.4115 H 0 0 0 0 0 0 6.1683 1.3473 3.4975 H 0 0 0 0 0 0 5.4168 2.3365 2.2431 H 0 0 0 0 0 0 1 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 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 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 22 43 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 27 1 0 0 0 25 26 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 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00675019 > -9.25791 > 7.49568e-05 > 1 > ZINC00675019-86 $$$$ ZINC00678538 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.6867 4.1104 1.6326 C 0 0 0 0 0 0 1.1384 3.7050 0.2257 C 0 0 0 0 0 0 1.2595 2.2006 0.0806 C 0 0 0 0 0 0 0.1546 1.4380 -0.3466 C 0 0 0 0 0 0 0.2690 0.0407 -0.4765 C 0 0 0 0 0 0 1.4798 -0.6162 -0.1818 C 0 0 0 0 0 0 2.5878 0.1557 0.2492 C 0 0 0 0 0 0 2.4753 1.5539 0.3795 C 0 0 0 0 0 0 1.4978 -1.9847 -0.3384 O 0 0 0 0 0 0 2.6860 -2.6865 -0.0056 C 0 0 0 0 0 0 2.4620 -4.1893 -0.2447 C 0 0 1 0 0 0 1.9218 -4.3279 -1.1827 H 0 0 0 0 0 0 3.7970 -4.9577 -0.3231 C 0 0 0 0 0 0 3.6074 -6.4034 -0.3969 N 0 0 0 0 0 0 3.3079 -7.1689 -1.5203 C 0 0 0 0 0 0 3.1047 -6.7633 -2.9089 C 0 0 0 0 0 0 3.2006 -5.5984 -3.2877 O 0 0 0 0 0 0 2.8108 -7.7894 -3.7290 N 0 0 0 0 0 0 2.6572 -7.5645 -4.6972 H 0 0 0 0 0 0 2.6955 -9.1017 -3.3940 C 0 0 0 0 0 0 2.4214 -9.9269 -4.2630 O 0 0 0 0 0 0 2.8971 -9.4494 -2.0838 N 0 0 0 0 0 0 3.2072 -8.4553 -1.1172 C 0 0 0 0 0 0 3.4398 -8.5629 0.2473 N 0 0 0 0 0 0 3.6614 -7.2970 0.6225 C 0 0 0 0 0 0 4.0171 -6.8127 2.2862 S 0 0 0 0 0 0 3.6518 -8.3715 3.1436 C 0 0 0 0 0 0 3.8296 -8.2277 4.6581 C 0 0 0 0 0 0 2.7855 -10.8482 -1.6688 C 0 0 0 0 0 0 1.6745 -4.7224 0.8073 O 0 0 0 0 0 0 0.6041 5.1939 1.7192 H 0 0 0 0 0 0 -0.2870 3.6813 1.8710 H 0 0 0 0 0 0 1.3956 3.7680 2.3870 H 0 0 0 0 0 0 2.0987 4.1678 -0.0053 H 0 0 0 0 0 0 0.4324 4.0825 -0.5152 H 0 0 0 0 0 0 -0.7852 1.9194 -0.5745 H 0 0 0 0 0 0 -0.5823 -0.5379 -0.8042 H 0 0 0 0 0 0 3.5370 -0.2981 0.4864 H 0 0 0 0 0 0 3.3272 2.1289 0.7120 H 0 0 0 0 0 0 3.4878 -2.3356 -0.6577 H 0 0 0 0 0 0 2.9862 -2.4988 1.0267 H 0 0 0 0 0 0 4.3698 -4.6330 -1.1919 H 0 0 0 0 0 0 4.4223 -4.7220 0.5378 H 0 0 0 0 0 0 2.6290 -8.6730 2.9136 H 0 0 0 0 0 0 4.3108 -9.1530 2.7630 H 0 0 0 0 0 0 4.8525 -7.9456 4.9085 H 0 0 0 0 0 0 3.1621 -7.4655 5.0610 H 0 0 0 0 0 0 3.6085 -9.1666 5.1661 H 0 0 0 0 0 0 1.7773 -11.2199 -1.8563 H 0 0 0 0 0 0 3.4850 -11.4699 -2.2292 H 0 0 0 0 0 0 2.9975 -10.9869 -0.6086 H 0 0 0 0 0 0 2.0358 -4.4519 1.6385 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 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 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 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 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00678538 > 11_R_30_10_13_12 > -32.8477 > 9.19255e-05 > 1 > 11_R_30_10_13_12 > 11_R_30_10_13_12 > ZINC00678538-87 $$$$ ZINC00678538 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.4132 3.2693 2.4465 C 0 0 0 0 0 0 1.0379 3.1494 1.0525 C 0 0 0 0 0 0 1.2624 1.7035 0.6535 C 0 0 0 0 0 0 0.2571 0.9926 -0.0307 C 0 0 0 0 0 0 0.4666 -0.3505 -0.3970 C 0 0 0 0 0 0 1.6758 -1.0039 -0.0862 C 0 0 0 0 0 0 2.6835 -0.2840 0.6035 C 0 0 0 0 0 0 2.4748 1.0598 0.9704 C 0 0 0 0 0 0 1.7920 -2.3186 -0.4816 O 0 0 0 0 0 0 2.9925 -3.0096 -0.1708 C 0 0 0 0 0 0 2.8321 -4.4366 -0.7104 C 0 0 1 0 0 0 2.4876 -4.3824 -1.7442 H 0 0 0 0 0 0 4.1393 -5.2582 -0.6428 C 0 0 0 0 0 0 3.8860 -6.7135 -0.6582 N 0 0 0 0 0 0 3.4576 -7.4889 -1.7055 C 0 0 0 0 0 0 3.1570 -7.1607 -3.1305 C 0 0 0 0 0 0 3.3093 -6.0348 -3.5915 O 0 0 0 0 0 0 2.7200 -8.2086 -3.8519 N 0 0 0 0 0 0 2.5005 -8.0260 -4.8190 H 0 0 0 0 0 0 2.5427 -9.4850 -3.4324 C 0 0 0 0 0 0 2.1339 -10.3334 -4.2139 O 0 0 0 0 0 0 2.8359 -9.7799 -2.1286 N 0 0 0 0 0 0 3.2927 -8.7518 -1.2622 C 0 0 0 0 0 0 3.9888 -7.5221 0.4213 C 0 0 0 0 0 0 4.5466 -7.1187 2.0446 S 0 0 0 0 0 0 3.3052 -6.0142 2.7741 C 0 0 0 0 0 0 3.5603 -5.8026 4.2688 C 0 0 0 0 0 0 2.6591 -11.1521 -1.6416 C 0 0 0 0 0 0 1.8307 -5.0835 0.0554 O 0 0 0 0 0 0 0.2589 4.3145 2.7157 H 0 0 0 0 0 0 -0.5544 2.7685 2.4883 H 0 0 0 0 0 0 1.0548 2.8211 3.2056 H 0 0 0 0 0 0 1.9884 3.6840 1.0235 H 0 0 0 0 0 0 0.3956 3.6321 0.3146 H 0 0 0 0 0 0 -0.6784 1.4746 -0.2762 H 0 0 0 0 0 0 -0.3112 -0.8838 -0.9232 H 0 0 0 0 0 0 3.6282 -0.7339 0.8654 H 0 0 0 0 0 0 3.2498 1.5971 1.4982 H 0 0 0 0 0 0 3.8349 -2.5213 -0.6640 H 0 0 0 0 0 0 3.1819 -3.0169 0.9040 H 0 0 0 0 0 0 4.7921 -5.0076 -1.4807 H 0 0 0 0 0 0 4.7010 -5.0081 0.2574 H 0 0 0 0 0 0 3.3302 -5.0539 2.2617 H 0 0 0 0 0 0 2.3113 -6.4351 2.6182 H 0 0 0 0 0 0 3.5180 -6.7444 4.8167 H 0 0 0 0 0 0 4.5408 -5.3580 4.4436 H 0 0 0 0 0 0 2.8140 -5.1350 4.7009 H 0 0 0 0 0 0 1.6141 -11.4567 -1.7296 H 0 0 0 0 0 0 3.2540 -11.8497 -2.2352 H 0 0 0 0 0 0 2.9518 -11.2793 -0.6002 H 0 0 0 0 0 0 1.1122 -4.4623 0.1236 H 0 0 0 0 0 0 3.6367 -8.7689 0.0617 N 0 3 0 0 0 0 3.6340 -9.5584 0.6941 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 11 29 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 52 2 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 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00678538 > 11_R_29_10_13_12 > -27.2539 > 4.03746e-05 > 1 > 11_R_29_10_13_12 > 11_R_29_10_13_12 > ZINC00678538-88 $$$$ ZINC00678542 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.3358 1.4950 -1.2815 C 0 0 0 0 0 0 -0.0289 0.7853 0.0414 C 0 0 0 0 0 0 -0.7400 1.4357 1.2120 C 0 0 0 0 0 0 -0.1226 2.4824 1.9253 C 0 0 0 0 0 0 -0.7839 3.0903 3.0105 C 0 0 0 0 0 0 -2.0773 2.6571 3.3964 C 0 0 0 0 0 0 -2.6863 1.6122 2.6739 C 0 0 0 0 0 0 -2.0268 1.0035 1.5891 C 0 0 0 0 0 0 -2.7984 3.1921 4.4410 O 0 0 0 0 0 0 -2.1997 4.2175 5.2191 C 0 0 0 0 0 0 -3.1800 4.6416 6.3258 C 0 0 2 0 0 0 -4.1861 4.7094 5.9086 H 0 0 0 0 0 0 -2.8000 6.0095 6.9285 C 0 0 0 0 0 0 -3.6237 6.3619 8.0811 N 0 0 0 0 0 0 -4.8994 6.9189 8.0804 C 0 0 0 0 0 0 -5.7580 7.3035 6.9628 C 0 0 0 0 0 0 -5.4196 7.1885 5.7872 O 0 0 0 0 0 0 -6.9479 7.8011 7.3481 N 0 0 0 0 0 0 -7.5801 8.0785 6.6167 H 0 0 0 0 0 0 -7.3944 7.9700 8.6208 C 0 0 0 0 0 0 -8.5131 8.4422 8.8126 O 0 0 0 0 0 0 -6.5625 7.6037 9.6463 N 0 0 0 0 0 0 -5.2802 7.0577 9.3701 C 0 0 0 0 0 0 -4.2837 6.6119 10.2278 N 0 0 0 0 0 0 -3.3228 6.1960 9.3936 C 0 0 0 0 0 0 -1.7831 5.5108 9.9309 S 0 0 0 0 0 0 -2.1415 5.3019 11.6991 C 0 0 0 0 0 0 -0.9619 4.6566 12.4328 C 0 0 0 0 0 0 -6.9933 7.7642 11.0357 C 0 0 0 0 0 0 -3.1867 3.6622 7.3513 O 0 0 0 0 0 0 -0.0210 2.5384 -1.2500 H 0 0 0 0 0 0 0.1822 1.0146 -2.1117 H 0 0 0 0 0 0 -1.4043 1.4755 -1.4986 H 0 0 0 0 0 0 -0.3236 -0.2631 -0.0216 H 0 0 0 0 0 0 1.0462 0.7889 0.2256 H 0 0 0 0 0 0 0.8614 2.8252 1.6405 H 0 0 0 0 0 0 -0.2758 3.8888 3.5275 H 0 0 0 0 0 0 -3.6725 1.2753 2.9582 H 0 0 0 0 0 0 -2.5147 0.2057 1.0484 H 0 0 0 0 0 0 -1.2494 3.8929 5.6466 H 0 0 0 0 0 0 -2.0013 5.0719 4.5695 H 0 0 0 0 0 0 -1.7506 6.0168 7.2226 H 0 0 0 0 0 0 -2.8931 6.7932 6.1764 H 0 0 0 0 0 0 -2.3658 6.2754 12.1369 H 0 0 0 0 0 0 -3.0345 4.6853 11.8108 H 0 0 0 0 0 0 -0.7364 3.6715 12.0235 H 0 0 0 0 0 0 -0.0642 5.2695 12.3486 H 0 0 0 0 0 0 -1.1840 4.5340 13.4931 H 0 0 0 0 0 0 -7.2405 8.8066 11.2408 H 0 0 0 0 0 0 -7.8815 7.1615 11.2292 H 0 0 0 0 0 0 -6.2259 7.4610 11.7480 H 0 0 0 0 0 0 -2.2965 3.4602 7.5988 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 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 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 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 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00678542 > 11_S_30_10_13_12 > -32.8477 > 4.15038e-05 > 1 > 11_S_30_10_13_12 > 11_S_30_10_13_12 > ZINC00678542-89 $$$$ ZINC00678542 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1131 1.0428 -0.4189 C 0 0 0 0 0 0 0.1257 0.4437 0.9914 C 0 0 0 0 0 0 -0.6604 1.2899 1.9743 C 0 0 0 0 0 0 -0.0244 2.3261 2.6860 C 0 0 0 0 0 0 -0.7543 3.1166 3.5950 C 0 0 0 0 0 0 -2.1363 2.8791 3.8031 C 0 0 0 0 0 0 -2.7629 1.8422 3.0834 C 0 0 0 0 0 0 -2.0342 1.0517 2.1745 C 0 0 0 0 0 0 -2.9269 3.5997 4.6713 O 0 0 0 0 0 0 -2.3238 4.6459 5.4176 C 0 0 0 0 0 0 -3.4256 5.2531 6.2954 C 0 0 2 0 0 0 -4.2949 5.4620 5.6701 H 0 0 0 0 0 0 -2.9812 6.5478 7.0129 C 0 0 0 0 0 0 -3.8009 6.8337 8.2082 N 0 0 0 0 0 0 -5.1047 7.2567 8.2613 C 0 0 0 0 0 0 -6.0849 7.6011 7.1892 C 0 0 0 0 0 0 -5.7923 7.5755 5.9988 O 0 0 0 0 0 0 -7.2997 7.9484 7.6509 N 0 0 0 0 0 0 -7.9923 8.1829 6.9565 H 0 0 0 0 0 0 -7.7029 8.0240 8.9425 C 0 0 0 0 0 0 -8.8508 8.3573 9.2053 O 0 0 0 0 0 0 -6.7930 7.7218 9.9189 N 0 0 0 0 0 0 -5.4786 7.3262 9.5551 C 0 0 0 0 0 0 -3.3860 6.6578 9.4836 C 0 0 0 0 0 0 -1.7898 6.1815 10.0618 S 0 0 0 0 0 0 -1.5347 4.4569 9.5581 C 0 0 0 0 0 0 -0.2901 3.8628 10.2229 C 0 0 0 0 0 0 -7.1943 7.7966 11.3277 C 0 0 0 0 0 0 -3.7985 4.2854 7.2610 O 0 0 0 0 0 0 0.5536 2.0401 -0.4272 H 0 0 0 0 0 0 0.6819 0.4218 -1.1113 H 0 0 0 0 0 0 -0.9042 1.1236 -0.8030 H 0 0 0 0 0 0 -0.2895 -0.5649 0.9702 H 0 0 0 0 0 0 1.1533 0.3420 1.3431 H 0 0 0 0 0 0 1.0277 2.5197 2.5332 H 0 0 0 0 0 0 -0.2253 3.8994 4.1154 H 0 0 0 0 0 0 -3.8161 1.6507 3.2265 H 0 0 0 0 0 0 -2.5345 0.2642 1.6293 H 0 0 0 0 0 0 -1.4974 4.2761 6.0272 H 0 0 0 0 0 0 -1.9346 5.4050 4.7367 H 0 0 0 0 0 0 -1.9351 6.4786 7.3117 H 0 0 0 0 0 0 -3.0418 7.4007 6.3348 H 0 0 0 0 0 0 -2.4165 3.8705 9.8187 H 0 0 0 0 0 0 -1.4266 4.4088 8.4758 H 0 0 0 0 0 0 0.6070 4.4213 9.9533 H 0 0 0 0 0 0 -0.3764 3.8735 11.3098 H 0 0 0 0 0 0 -0.1395 2.8279 9.9134 H 0 0 0 0 0 0 -7.5556 8.7981 11.5711 H 0 0 0 0 0 0 -8.0082 7.0973 11.5304 H 0 0 0 0 0 0 -6.3838 7.5664 12.0180 H 0 0 0 0 0 0 -3.8959 3.4662 6.7853 H 0 0 0 0 0 0 -4.3993 6.9630 10.3130 N 0 3 0 0 0 0 -4.3365 6.9140 11.3214 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 11 29 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 52 2 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 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00678542 > 11_S_29_10_13_12 > -27.2485 > 8.85314e-05 > 1 > 11_S_29_10_13_12 > 11_S_29_10_13_12 > ZINC00678542-90 $$$$ ZINC00678544 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.6920 4.1273 1.6086 C 0 0 0 0 0 0 1.2399 3.7288 0.2341 C 0 0 0 0 0 0 1.3277 2.2236 0.0735 C 0 0 0 0 0 0 0.2374 1.5015 -0.4508 C 0 0 0 0 0 0 0.3204 0.1034 -0.5950 C 0 0 0 0 0 0 1.4848 -0.5945 -0.2186 C 0 0 0 0 0 0 2.5781 0.1368 0.3099 C 0 0 0 0 0 0 2.4969 1.5357 0.4546 C 0 0 0 0 0 0 1.4747 -1.9604 -0.3965 O 0 0 0 0 0 0 2.6126 -2.7031 0.0145 C 0 0 0 0 0 0 2.3645 -4.1948 -0.2669 C 0 0 1 0 0 0 1.8886 -4.3022 -1.2431 H 0 0 0 0 0 0 3.6799 -5.0001 -0.2653 C 0 0 0 0 0 0 3.4570 -6.4394 -0.3679 N 0 0 0 0 0 0 3.2098 -7.1837 -1.5179 C 0 0 0 0 0 0 3.1074 -6.7578 -2.9116 C 0 0 0 0 0 0 3.2613 -5.5925 -3.2694 O 0 0 0 0 0 0 2.8378 -7.7664 -3.7614 N 0 0 0 0 0 0 2.7526 -7.5268 -4.7345 H 0 0 0 0 0 0 2.6649 -9.0783 -3.4507 C 0 0 0 0 0 0 2.4244 -9.8862 -4.3456 O 0 0 0 0 0 0 2.7729 -9.4454 -2.1348 N 0 0 0 0 0 0 3.0472 -8.4706 -1.1384 C 0 0 0 0 0 0 3.1886 -8.5988 0.2363 N 0 0 0 0 0 0 3.4247 -7.3450 0.6426 C 0 0 0 0 0 0 3.6789 -6.8750 2.3326 S 0 0 0 0 0 0 3.8557 -8.4967 3.1429 C 0 0 0 0 0 0 5.2254 -9.1236 2.8396 C 0 0 0 0 0 0 3.6482 -8.3432 4.6550 C 0 0 0 0 0 0 2.5968 -10.8448 -1.7447 C 0 0 0 0 0 0 1.4887 -4.7216 0.7162 O 0 0 0 0 0 0 -0.3094 3.7246 1.7636 H 0 0 0 0 0 0 1.3297 3.7523 2.4096 H 0 0 0 0 0 0 0.6349 5.2114 1.7068 H 0 0 0 0 0 0 2.2284 4.1653 0.0860 H 0 0 0 0 0 0 0.6050 4.1385 -0.5527 H 0 0 0 0 0 0 -0.6673 2.0146 -0.7425 H 0 0 0 0 0 0 -0.5194 -0.4441 -0.9972 H 0 0 0 0 0 0 3.4921 -0.3494 0.6123 H 0 0 0 0 0 0 3.3369 2.0795 0.8618 H 0 0 0 0 0 0 3.4721 -2.3668 -0.5682 H 0 0 0 0 0 0 2.8378 -2.5400 1.0698 H 0 0 0 0 0 0 4.3179 -4.6830 -1.0905 H 0 0 0 0 0 0 4.2531 -4.7895 0.6373 H 0 0 0 0 0 0 3.0697 -9.1548 2.7699 H 0 0 0 0 0 0 5.3256 -10.0961 3.3219 H 0 0 0 0 0 0 5.3679 -9.2780 1.7702 H 0 0 0 0 0 0 6.0385 -8.4900 3.1947 H 0 0 0 0 0 0 2.6664 -7.9218 4.8730 H 0 0 0 0 0 0 3.7112 -9.3067 5.1613 H 0 0 0 0 0 0 4.3978 -7.6845 5.0945 H 0 0 0 0 0 0 1.5911 -11.1843 -1.9955 H 0 0 0 0 0 0 3.3098 -11.4810 -2.2707 H 0 0 0 0 0 0 2.7418 -11.0010 -0.6756 H 0 0 0 0 0 0 1.8096 -4.4973 1.5773 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 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 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00678544 > 11_R_31_10_13_12 > -31.4331 > 0.000102463 > 1 > 11_R_31_10_13_12 > 11_R_31_10_13_12 > ZINC00678544-91 $$$$ ZINC00678544 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.4655 3.6466 2.1609 C 0 0 0 0 0 0 1.1286 3.4856 0.7890 C 0 0 0 0 0 0 1.3194 2.0273 0.4185 C 0 0 0 0 0 0 0.3133 1.3371 -0.2854 C 0 0 0 0 0 0 0.4914 -0.0176 -0.6248 C 0 0 0 0 0 0 1.6697 -0.7030 -0.2679 C 0 0 0 0 0 0 2.6780 -0.0040 0.4422 C 0 0 0 0 0 0 2.5008 1.3514 0.7823 C 0 0 0 0 0 0 1.7567 -2.0266 -0.6402 O 0 0 0 0 0 0 2.9358 -2.7428 -0.3045 C 0 0 0 0 0 0 2.7537 -4.1699 -0.8366 C 0 0 1 0 0 0 2.4165 -4.1243 -1.8738 H 0 0 0 0 0 0 4.0484 -5.0088 -0.7575 C 0 0 0 0 0 0 3.7640 -6.4573 -0.7216 N 0 0 0 0 0 0 3.3911 -7.2761 -1.7539 C 0 0 0 0 0 0 3.2051 -7.0161 -3.2115 C 0 0 0 0 0 0 3.4296 -5.9220 -3.7172 O 0 0 0 0 0 0 2.7770 -8.0863 -3.9052 N 0 0 0 0 0 0 2.6370 -7.9509 -4.8946 H 0 0 0 0 0 0 2.5068 -9.3262 -3.4292 C 0 0 0 0 0 0 2.1199 -10.2023 -4.1911 O 0 0 0 0 0 0 2.6813 -9.5540 -2.0907 N 0 0 0 0 0 0 3.1224 -8.4974 -1.2509 C 0 0 0 0 0 0 3.7214 -7.1896 0.4138 C 0 0 0 0 0 0 4.1025 -6.6208 2.0448 S 0 0 0 0 0 0 3.7374 -7.9394 3.2412 C 0 0 0 0 0 0 4.7918 -9.0547 3.1778 C 0 0 0 0 0 0 3.6467 -7.3488 4.6531 C 0 0 0 0 0 0 2.3942 -10.8831 -1.5411 C 0 0 0 0 0 0 1.7394 -4.7921 -0.0664 O 0 0 0 0 0 0 -0.5182 3.1766 2.1799 H 0 0 0 0 0 0 1.0691 3.1903 2.9460 H 0 0 0 0 0 0 0.3360 4.7000 2.4100 H 0 0 0 0 0 0 2.0960 3.9897 0.7818 H 0 0 0 0 0 0 0.5247 3.9763 0.0244 H 0 0 0 0 0 0 -0.5989 1.8437 -0.5664 H 0 0 0 0 0 0 -0.2865 -0.5354 -1.1661 H 0 0 0 0 0 0 3.5988 -0.4797 0.7411 H 0 0 0 0 0 0 3.2757 1.8721 1.3264 H 0 0 0 0 0 0 3.7971 -2.2765 -0.7863 H 0 0 0 0 0 0 3.1075 -2.7497 0.7737 H 0 0 0 0 0 0 4.6990 -4.7952 -1.6070 H 0 0 0 0 0 0 4.6218 -4.7404 0.1304 H 0 0 0 0 0 0 2.7591 -8.3526 2.9930 H 0 0 0 0 0 0 4.5597 -9.8512 3.8866 H 0 0 0 0 0 0 4.8670 -9.5078 2.1911 H 0 0 0 0 0 0 5.7801 -8.6716 3.4379 H 0 0 0 0 0 0 2.8827 -6.5721 4.7078 H 0 0 0 0 0 0 3.3888 -8.1118 5.3886 H 0 0 0 0 0 0 4.5926 -6.9004 4.9602 H 0 0 0 0 0 0 1.3381 -11.1289 -1.6709 H 0 0 0 0 0 0 2.9742 -11.6482 -2.0618 H 0 0 0 0 0 0 2.6252 -10.9678 -0.4800 H 0 0 0 0 0 0 1.0595 -4.1364 0.0515 H 0 0 0 0 0 0 3.3327 -8.4401 0.1006 N 0 3 0 0 0 0 3.2027 -9.1815 0.7744 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 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 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 55 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 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 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00678544 > 11_R_30_10_13_12 > -25.373 > 9.42852e-05 > 1 > 11_R_30_10_13_12 > 11_R_30_10_13_12 > ZINC00678544-92 $$$$ ZINC00678546 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.2045 1.6030 -1.2775 C 0 0 0 0 0 0 0.0021 0.8240 0.0258 C 0 0 0 0 0 0 -0.7349 1.4591 1.1888 C 0 0 0 0 0 0 -0.1050 2.4431 1.9765 C 0 0 0 0 0 0 -0.7900 3.0368 3.0548 C 0 0 0 0 0 0 -2.1201 2.6523 3.3589 C 0 0 0 0 0 0 -2.7411 1.6700 2.5626 C 0 0 0 0 0 0 -2.0579 1.0756 1.4845 C 0 0 0 0 0 0 -2.8662 3.1780 4.3906 O 0 0 0 0 0 0 -2.2595 4.1397 5.2406 C 0 0 0 0 0 0 -3.2726 4.5656 6.3169 C 0 0 2 0 0 0 -4.2537 4.6935 5.8565 H 0 0 0 0 0 0 -2.8637 5.8921 6.9892 C 0 0 0 0 0 0 -3.7186 6.2337 8.1225 N 0 0 0 0 0 0 -4.9712 6.8403 8.0928 C 0 0 0 0 0 0 -5.7686 7.2996 6.9582 C 0 0 0 0 0 0 -5.3866 7.2171 5.7933 O 0 0 0 0 0 0 -6.9541 7.8278 7.3156 N 0 0 0 0 0 0 -7.5452 8.1564 6.5712 H 0 0 0 0 0 0 -7.4454 7.9660 8.5754 C 0 0 0 0 0 0 -8.5525 8.4741 8.7416 O 0 0 0 0 0 0 -6.6699 7.5301 9.6177 N 0 0 0 0 0 0 -5.3991 6.9450 9.3706 C 0 0 0 0 0 0 -4.4558 6.4290 10.2481 N 0 0 0 0 0 0 -3.4748 6.0102 9.4388 C 0 0 0 0 0 0 -1.9823 5.2350 9.9985 S 0 0 0 0 0 0 -2.0747 5.5136 11.7961 C 0 0 0 0 0 0 -1.1168 4.5561 12.5164 C 0 0 0 0 0 0 -1.7561 6.9746 12.1496 C 0 0 0 0 0 0 -7.1498 7.6555 10.9945 C 0 0 0 0 0 0 -3.3711 3.5495 7.3012 O 0 0 0 0 0 0 0.1574 2.6273 -1.1847 H 0 0 0 0 0 0 0.3309 1.1329 -2.1024 H 0 0 0 0 0 0 -1.2605 1.6456 -1.5459 H 0 0 0 0 0 0 -0.3384 -0.2049 -0.0976 H 0 0 0 0 0 0 1.0656 0.7667 0.2612 H 0 0 0 0 0 0 0.9072 2.7484 1.7546 H 0 0 0 0 0 0 -0.2710 3.7867 3.6306 H 0 0 0 0 0 0 -3.7550 1.3707 2.7843 H 0 0 0 0 0 0 -2.5555 0.3263 0.8863 H 0 0 0 0 0 0 -1.3479 3.7516 5.6982 H 0 0 0 0 0 0 -1.9894 5.0093 4.6389 H 0 0 0 0 0 0 -1.8275 5.8451 7.3232 H 0 0 0 0 0 0 -2.8952 6.7074 6.2662 H 0 0 0 0 0 0 -3.0861 5.2764 12.1292 H 0 0 0 0 0 0 -0.0822 4.7311 12.2201 H 0 0 0 0 0 0 -1.1798 4.6755 13.5983 H 0 0 0 0 0 0 -1.3574 3.5177 12.2865 H 0 0 0 0 0 0 -1.8174 7.1387 13.2257 H 0 0 0 0 0 0 -0.7520 7.2504 11.8270 H 0 0 0 0 0 0 -2.4570 7.6633 11.6782 H 0 0 0 0 0 0 -7.3711 8.6976 11.2288 H 0 0 0 0 0 0 -8.0640 7.0765 11.1312 H 0 0 0 0 0 0 -6.4214 7.3011 11.7239 H 0 0 0 0 0 0 -2.5050 3.3153 7.6007 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 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 10 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 31 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00678546 > 11_S_31_10_13_12 > -31.4334 > 6.91325e-05 > 1 > 11_S_31_10_13_12 > 11_S_31_10_13_12 > ZINC00678546-93 $$$$ ZINC00678546 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.1365 1.1788 -0.8292 C 0 0 0 0 0 0 0.1264 0.5189 0.5537 C 0 0 0 0 0 0 -0.6621 1.3302 1.5637 C 0 0 0 0 0 0 -0.0234 2.3269 2.3276 C 0 0 0 0 0 0 -0.7554 3.0849 3.2623 C 0 0 0 0 0 0 -2.1423 2.8543 3.4439 C 0 0 0 0 0 0 -2.7713 1.8567 2.6728 C 0 0 0 0 0 0 -2.0406 1.0988 1.7381 C 0 0 0 0 0 0 -2.9352 3.5454 4.3337 O 0 0 0 0 0 0 -2.3347 4.5677 5.1149 C 0 0 0 0 0 0 -3.4409 5.1567 5.9993 C 0 0 2 0 0 0 -4.3123 5.3795 5.3808 H 0 0 0 0 0 0 -2.9984 6.4391 6.7382 C 0 0 0 0 0 0 -3.7964 6.6742 7.9581 N 0 0 0 0 0 0 -5.0753 7.1535 8.0579 C 0 0 0 0 0 0 -6.0403 7.6333 7.0259 C 0 0 0 0 0 0 -5.7510 7.6985 5.8363 O 0 0 0 0 0 0 -7.2395 7.9855 7.5237 N 0 0 0 0 0 0 -7.9213 8.3138 6.8571 H 0 0 0 0 0 0 -7.6416 7.9465 8.8175 C 0 0 0 0 0 0 -8.7743 8.3008 9.1162 O 0 0 0 0 0 0 -6.7483 7.5052 9.7561 N 0 0 0 0 0 0 -5.4501 7.0963 9.3514 C 0 0 0 0 0 0 -3.3948 6.3258 9.2009 C 0 0 0 0 0 0 -1.8245 5.6422 9.6437 S 0 0 0 0 0 0 -1.8373 5.2011 11.4068 C 0 0 0 0 0 0 -0.6830 4.2386 11.7095 C 0 0 0 0 0 0 -1.7568 6.4531 12.2933 C 0 0 0 0 0 0 -7.1515 7.4461 11.1650 C 0 0 0 0 0 0 -3.8091 4.1685 6.9465 O 0 0 0 0 0 0 0.5874 2.1707 -0.7890 H 0 0 0 0 0 0 0.7067 0.5823 -1.5416 H 0 0 0 0 0 0 -0.8754 1.2875 -1.2206 H 0 0 0 0 0 0 -0.2990 -0.4832 0.4842 H 0 0 0 0 0 0 1.1487 0.3908 0.9122 H 0 0 0 0 0 0 1.0326 2.5148 2.1961 H 0 0 0 0 0 0 -0.2242 3.8370 3.8241 H 0 0 0 0 0 0 -3.8280 1.6708 2.7963 H 0 0 0 0 0 0 -2.5429 0.3412 1.1537 H 0 0 0 0 0 0 -1.5166 4.1785 5.7242 H 0 0 0 0 0 0 -1.9352 5.3430 4.4586 H 0 0 0 0 0 0 -1.9451 6.3752 7.0133 H 0 0 0 0 0 0 -3.0825 7.3091 6.0852 H 0 0 0 0 0 0 -2.7694 4.6731 11.6113 H 0 0 0 0 0 0 0.2850 4.6999 11.5090 H 0 0 0 0 0 0 -0.6892 3.9246 12.7541 H 0 0 0 0 0 0 -0.7497 3.3376 11.0981 H 0 0 0 0 0 0 -1.7805 6.1843 13.3506 H 0 0 0 0 0 0 -0.8244 6.9934 12.1205 H 0 0 0 0 0 0 -2.5745 7.1487 12.1152 H 0 0 0 0 0 0 -7.4996 8.4234 11.5068 H 0 0 0 0 0 0 -7.9754 6.7416 11.2961 H 0 0 0 0 0 0 -6.3451 7.1389 11.8296 H 0 0 0 0 0 0 -3.8385 3.3454 6.4694 H 0 0 0 0 0 0 -4.3982 6.5826 10.0613 N 0 3 0 0 0 0 -4.3603 6.3936 11.0529 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 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 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 30 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 55 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 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 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC00678546 > 11_S_30_10_13_12 > -25.3705 > 7.59821e-05 > 1 > 11_S_30_10_13_12 > 11_S_30_10_13_12 > ZINC00678546-94 $$$$ ZINC00678741 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.8024 3.2939 4.3868 C 0 0 0 0 0 0 1.8011 4.2505 3.7379 C 0 0 0 0 0 0 0.9633 3.4967 2.8757 O 0 0 0 0 0 0 -0.0827 4.1344 2.2409 C 0 0 0 0 0 0 -0.2825 5.5355 2.2656 C 0 0 0 0 0 0 -1.3691 6.1185 1.5758 C 0 0 0 0 0 0 -2.2787 5.2906 0.8865 C 0 0 0 0 0 0 -2.0978 3.8875 0.8496 C 0 0 0 0 0 0 -0.9888 3.3244 1.5215 C 0 0 0 0 0 0 -0.7977 1.9668 1.5078 O 0 0 0 0 0 0 -0.1607 1.4999 0.3314 C 0 0 0 0 0 0 0.0380 -0.0114 0.4558 C 0 0 0 0 0 0 -2.9455 3.0222 0.1886 O 0 0 0 0 0 0 -4.1227 3.5462 -0.4067 C 0 0 0 0 0 0 -4.9113 2.3826 -1.0093 C 0 0 0 0 0 0 -1.5939 7.6014 1.6020 C 0 0 0 0 0 0 -2.7346 8.0583 1.5908 O 0 0 0 0 0 0 -0.4713 8.3373 1.5400 N 0 0 0 0 0 0 -0.3218 9.7496 1.5694 C 0 0 0 0 0 0 0.9091 10.2802 1.0883 C 0 0 0 0 0 0 1.1616 11.6732 1.0908 C 0 0 0 0 0 0 0.1482 12.5012 1.5967 C 0 0 0 0 0 0 -1.0346 11.9992 2.0731 C 0 0 0 0 0 0 -1.3189 10.6246 2.0848 C 0 0 0 0 0 0 -1.8518 13.1503 2.5282 C 0 0 0 0 0 0 -2.9772 13.0775 3.0183 O 0 0 0 0 0 0 -1.1092 14.2603 2.2966 N 0 0 0 0 0 0 0.0934 13.9771 1.7404 C 0 0 0 0 0 0 0.9851 14.7570 1.4089 O 0 0 0 0 0 0 -1.5663 15.6166 2.5987 C 0 0 0 0 0 0 3.4721 3.8257 5.0626 H 0 0 0 0 0 0 2.2870 2.5238 4.9613 H 0 0 0 0 0 0 3.4109 2.7956 3.6320 H 0 0 0 0 0 0 2.3377 5.0151 3.1745 H 0 0 0 0 0 0 1.2096 4.7430 4.5114 H 0 0 0 0 0 0 0.3857 6.1742 2.8214 H 0 0 0 0 0 0 -3.1134 5.7608 0.3879 H 0 0 0 0 0 0 0.8041 1.9943 0.2057 H 0 0 0 0 0 0 -0.7640 1.7247 -0.5493 H 0 0 0 0 0 0 0.6519 -0.2516 1.3239 H 0 0 0 0 0 0 -0.9196 -0.5194 0.5711 H 0 0 0 0 0 0 0.5301 -0.4155 -0.4286 H 0 0 0 0 0 0 -4.7338 4.0568 0.3394 H 0 0 0 0 0 0 -3.8678 4.2609 -1.1906 H 0 0 0 0 0 0 -5.8291 2.7343 -1.4803 H 0 0 0 0 0 0 -4.3224 1.8626 -1.7650 H 0 0 0 0 0 0 -5.1835 1.6588 -0.2408 H 0 0 0 0 0 0 0.3704 7.8016 1.4071 H 0 0 0 0 0 0 1.6722 9.6194 0.7025 H 0 0 0 0 0 0 2.0895 12.0877 0.7216 H 0 0 0 0 0 0 -2.2639 10.2788 2.4803 H 0 0 0 0 0 0 -0.7284 16.2901 2.7864 H 0 0 0 0 0 0 -2.1392 16.0136 1.7603 H 0 0 0 0 0 0 -2.2055 15.6314 3.4831 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 16 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 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 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 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 51 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 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00678741 > 31.8869 > 5.52066e-05 > 1 > ZINC00678741-95 $$$$ ZINC00680176 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 2.4951 0.8961 -0.0393 C 0 0 0 0 0 0 0.9964 0.8227 -0.3431 C 0 0 0 0 0 0 0.4954 -0.4316 0.0849 O 0 0 0 0 0 0 -0.8018 -0.7134 -0.0985 C 0 0 0 0 0 0 -1.6303 0.0462 -0.6047 O 0 0 0 0 0 0 -1.1625 -2.1150 0.4021 C 0 0 0 0 0 0 -2.6311 -2.4614 0.1694 C 0 0 0 0 0 0 -3.2393 -2.7849 -1.0032 C 0 0 0 0 0 0 -4.7385 -3.1020 -1.0624 C 0 0 2 0 0 0 -5.1939 -2.3164 -1.6674 H 0 0 0 0 0 0 -5.3811 -2.9642 0.3058 C 0 0 0 0 0 0 -4.6718 -2.6335 1.4058 C 0 0 0 0 0 0 -3.3195 -2.4106 1.3611 O 0 0 0 0 0 0 -5.1774 -2.4830 2.6829 N 0 0 0 0 0 0 -6.7923 -3.1801 0.3659 C 0 0 0 0 0 0 -7.9384 -3.3246 0.4574 N 0 0 0 0 0 0 -5.0680 -4.4470 -1.7058 C 0 0 0 0 0 0 -4.5851 -5.6439 -1.1371 C 0 0 0 0 0 0 -4.8839 -6.8795 -1.7396 C 0 0 0 0 0 0 -5.6625 -6.9269 -2.9121 C 0 0 0 0 0 0 -6.1539 -5.7321 -3.4940 C 0 0 0 0 0 0 -5.8531 -4.5022 -2.8772 C 0 0 0 0 0 0 -6.9133 -5.6818 -4.6422 O 0 0 0 0 0 0 -7.2685 -6.9080 -5.2633 C 0 0 0 0 0 0 -2.4839 -2.8525 -2.2900 C 0 0 0 0 0 0 -1.2795 -3.0986 -2.3817 O 0 0 0 0 0 0 -3.2741 -2.6480 -3.3612 O 0 0 0 0 0 0 -2.7371 -2.7696 -4.6662 C 0 0 0 0 0 0 -3.8800 -2.6965 -5.6820 C 0 0 0 0 0 0 2.6838 0.7898 1.0291 H 0 0 0 0 0 0 3.0381 0.1056 -0.5577 H 0 0 0 0 0 0 2.9089 1.8523 -0.3594 H 0 0 0 0 0 0 0.8228 0.9449 -1.4133 H 0 0 0 0 0 0 0.4674 1.6275 0.1696 H 0 0 0 0 0 0 -0.5162 -2.8525 -0.0721 H 0 0 0 0 0 0 -0.9521 -2.1598 1.4703 H 0 0 0 0 0 0 -6.1603 -2.5772 2.9063 H 0 0 0 0 0 0 -4.5816 -2.1981 3.4483 H 0 0 0 0 0 0 -3.9818 -5.6185 -0.2403 H 0 0 0 0 0 0 -4.5123 -7.7950 -1.3031 H 0 0 0 0 0 0 -5.8670 -7.8931 -3.3467 H 0 0 0 0 0 0 -6.2253 -3.5919 -3.3244 H 0 0 0 0 0 0 -7.8534 -7.5395 -4.5931 H 0 0 0 0 0 0 -7.8817 -6.7023 -6.1405 H 0 0 0 0 0 0 -6.3863 -7.4548 -5.5986 H 0 0 0 0 0 0 -2.0154 -1.9710 -4.8429 H 0 0 0 0 0 0 -2.2101 -3.7197 -4.7679 H 0 0 0 0 0 0 -3.5003 -2.7811 -6.6999 H 0 0 0 0 0 0 -4.5951 -3.5047 -5.5240 H 0 0 0 0 0 0 -4.4170 -1.7514 -5.6011 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 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 14 37 1 0 0 0 14 38 1 0 0 0 15 16 3 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 26 2 0 0 0 25 27 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00680176 > 9_S_8_11_17_10 > 24.1306 > 0.000168094 > 1 > 9_S_8_11_17_10 > 9_S_8_11_17_10 > ZINC00680176-96 $$$$ ZINC00680177 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -5.7188 3.3887 5.8087 C 0 0 0 0 0 0 -5.2379 2.4974 4.6608 C 0 0 0 0 0 0 -4.1851 3.1506 3.9735 O 0 0 0 0 0 0 -3.6047 2.5367 2.9333 C 0 0 0 0 0 0 -3.9218 1.4298 2.4931 O 0 0 0 0 0 0 -2.4763 3.3756 2.3266 C 0 0 0 0 0 0 -1.7848 2.6734 1.1606 C 0 0 0 0 0 0 -0.9094 1.6336 1.2097 C 0 0 0 0 0 0 -0.3071 1.0379 -0.0686 C 0 0 1 0 0 0 -0.6816 0.0153 -0.1357 H 0 0 0 0 0 0 -0.8479 1.7344 -1.3041 C 0 0 0 0 0 0 -1.7207 2.7616 -1.2292 C 0 0 0 0 0 0 -2.1685 3.2513 -0.0291 O 0 0 0 0 0 0 -2.2636 3.4453 -2.3002 N 0 0 0 0 0 0 -0.4009 1.2264 -2.5627 C 0 0 0 0 0 0 -0.0826 0.8329 -3.6050 N 0 0 0 0 0 0 1.2190 0.9855 -0.0750 C 0 0 0 0 0 0 1.9710 2.1747 0.0211 C 0 0 0 0 0 0 3.3767 2.1195 0.0243 C 0 0 0 0 0 0 4.0380 0.8794 -0.0655 C 0 0 0 0 0 0 3.2947 -0.3229 -0.1623 C 0 0 0 0 0 0 1.8880 -0.2532 -0.1712 C 0 0 0 0 0 0 3.8549 -1.5787 -0.2445 O 0 0 0 0 0 0 5.2706 -1.6783 -0.2806 C 0 0 0 0 0 0 -0.4861 1.0208 2.5044 C 0 0 0 0 0 0 -0.4657 1.6136 3.5850 O 0 0 0 0 0 0 -0.0886 -0.2581 2.3619 O 0 0 0 0 0 0 0.4332 -0.9616 3.4750 C 0 0 0 0 0 0 0.9958 -2.3021 2.9953 C 0 0 0 0 0 0 -6.5301 2.9102 6.3572 H 0 0 0 0 0 0 -4.9109 3.5891 6.5128 H 0 0 0 0 0 0 -6.0850 4.3451 5.4350 H 0 0 0 0 0 0 -6.0591 2.2927 3.9722 H 0 0 0 0 0 0 -4.8882 1.5395 5.0491 H 0 0 0 0 0 0 -1.7538 3.6341 3.0997 H 0 0 0 0 0 0 -2.9018 4.3145 1.9736 H 0 0 0 0 0 0 -2.9401 4.1829 -2.1578 H 0 0 0 0 0 0 -2.0747 3.2064 -3.2657 H 0 0 0 0 0 0 1.4735 3.1316 0.0961 H 0 0 0 0 0 0 3.9510 3.0314 0.0989 H 0 0 0 0 0 0 5.1169 0.8778 -0.0560 H 0 0 0 0 0 0 1.3228 -1.1714 -0.2412 H 0 0 0 0 0 0 5.6854 -1.1526 -1.1417 H 0 0 0 0 0 0 5.7207 -1.2885 0.6334 H 0 0 0 0 0 0 5.5552 -2.7268 -0.3666 H 0 0 0 0 0 0 1.2218 -0.3772 3.9519 H 0 0 0 0 0 0 -0.3542 -1.1184 4.2133 H 0 0 0 0 0 0 1.7981 -2.1525 2.2719 H 0 0 0 0 0 0 1.4014 -2.8735 3.8300 H 0 0 0 0 0 0 0.2219 -2.9049 2.5200 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 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 14 37 1 0 0 0 14 38 1 0 0 0 15 16 3 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 26 2 0 0 0 25 27 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC00680177 > 9_R_8_11_17_10 > 24.1306 > 0.000138738 > 1 > 9_R_8_11_17_10 > 9_R_8_11_17_10 > ZINC00680177-97 $$$$ ZINC00681576 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -3.2343 -1.0834 -1.4968 C 0 0 0 0 0 0 -2.1254 -0.4972 -0.6213 C 0 0 0 0 0 0 -2.1707 0.9175 -0.7318 O 0 0 0 0 0 0 -1.2605 1.6606 -0.0123 C 0 0 0 0 0 0 -0.2597 1.1066 0.8235 C 0 0 0 0 0 0 0.6245 1.9465 1.5270 C 0 0 0 0 0 0 0.5261 3.3447 1.4002 C 0 0 0 0 0 0 -0.4572 3.9134 0.5572 C 0 0 0 0 0 0 -1.3484 3.0615 -0.1304 C 0 0 0 0 0 0 -0.5928 5.4019 0.4127 C 0 0 0 0 0 0 -1.6927 5.9105 0.2035 O 0 0 0 0 0 0 0.5732 6.0682 0.4644 N 0 0 0 0 0 0 0.8354 7.4060 0.4084 C 0 0 0 0 0 0 2.0761 8.0103 0.5584 C 0 0 0 0 0 0 2.0152 9.4577 0.4895 C 0 0 0 0 0 0 0.7431 9.9190 0.2290 C 0 0 0 0 0 0 -0.3937 8.6105 0.0975 S 0 0 0 0 0 0 0.1994 11.2809 0.0037 C 0 0 0 0 0 0 0.8883 12.1831 -0.4566 O 0 0 0 0 0 0 -1.0554 11.5158 0.3710 N 0 0 0 0 0 0 3.1825 10.3969 0.6872 C 0 0 0 0 0 0 3.2984 7.2082 0.7728 C 0 0 0 0 0 0 3.2976 6.0355 1.1605 O 0 0 0 0 0 0 4.4409 7.8585 0.4666 O 0 0 0 0 0 0 5.7104 7.2290 0.5846 C 0 0 0 0 0 0 6.6035 7.7748 -0.5359 C 0 0 0 0 0 0 6.2959 7.5151 1.9751 C 0 0 0 0 0 0 -4.2130 -0.7260 -1.1760 H 0 0 0 0 0 0 -3.0990 -0.7969 -2.5399 H 0 0 0 0 0 0 -3.2400 -2.1720 -1.4447 H 0 0 0 0 0 0 -1.1572 -0.8744 -0.9542 H 0 0 0 0 0 0 -2.2758 -0.8035 0.4151 H 0 0 0 0 0 0 -0.1532 0.0401 0.9470 H 0 0 0 0 0 0 1.3778 1.5152 2.1703 H 0 0 0 0 0 0 1.2052 3.9697 1.9632 H 0 0 0 0 0 0 -2.1144 3.4891 -0.7625 H 0 0 0 0 0 0 1.3796 5.4767 0.6136 H 0 0 0 0 0 0 -1.6185 10.7734 0.7538 H 0 0 0 0 0 0 -1.4225 12.4429 0.2309 H 0 0 0 0 0 0 2.8686 11.4121 0.9273 H 0 0 0 0 0 0 3.8179 10.0844 1.5154 H 0 0 0 0 0 0 3.7988 10.4541 -0.2103 H 0 0 0 0 0 0 5.6191 6.1503 0.4462 H 0 0 0 0 0 0 6.7251 8.8556 -0.4566 H 0 0 0 0 0 0 7.5950 7.3227 -0.5036 H 0 0 0 0 0 0 6.1750 7.5598 -1.5153 H 0 0 0 0 0 0 5.6581 7.1090 2.7608 H 0 0 0 0 0 0 7.2807 7.0607 2.0860 H 0 0 0 0 0 0 6.3999 8.5864 2.1498 H 0 0 0 0 0 0 1 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 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 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 21 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 38 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 1 0 0 0 25 26 1 0 0 0 25 27 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 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC00681576 > -4.10625 > 6.47963e-05 > 1 > ZINC00681576-98 $$$$ ZINC00688852 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 7.1500 -3.6701 0.8477 C 0 0 0 0 0 0 5.7603 -4.0223 0.2921 C 0 0 0 0 0 0 4.9032 -2.8334 0.1633 N 0 0 0 0 0 0 4.0815 -2.5485 1.3523 C 0 0 0 0 0 0 2.8224 -3.4308 1.4215 C 0 0 0 0 0 0 4.9869 -2.0438 -0.9407 C 0 0 0 0 0 0 5.7862 -2.2635 -1.8506 O 0 0 0 0 0 0 4.1429 -0.8327 -1.0427 C 0 0 0 0 0 0 4.4648 0.5026 -1.1136 C 0 0 0 0 0 0 3.2945 1.3228 -1.2725 C 0 0 0 0 0 0 2.1083 0.6235 -1.3347 C 0 0 0 0 0 0 2.4339 -1.0953 -1.2442 S 0 0 0 0 0 0 0.8652 1.1609 -1.4853 N 0 0 0 0 0 0 -0.3332 0.5938 -1.2641 C 0 0 0 0 0 0 -0.5055 -0.5414 -0.8246 O 0 0 0 0 0 0 -1.4934 1.5002 -1.5655 C 0 0 0 0 0 0 -1.5319 2.7852 -0.9784 C 0 0 0 0 0 0 -2.6086 3.6574 -1.2197 C 0 0 0 0 0 0 -3.6742 3.2548 -2.0572 C 0 0 0 0 0 0 -3.6350 1.9730 -2.6389 C 0 0 0 0 0 0 -2.5571 1.0804 -2.4051 C 0 0 0 0 0 0 -2.4813 -0.1695 -2.9870 O 0 0 0 0 0 0 -3.6159 -0.6688 -3.6795 C 0 0 0 0 0 0 -4.7675 4.0399 -2.3525 O 0 0 0 0 0 0 -4.8448 5.3315 -1.7672 C 0 0 0 0 0 0 3.4374 2.7408 -1.3450 C 0 0 0 0 0 0 3.5279 3.8927 -1.4021 N 0 0 0 0 0 0 5.8789 1.0247 -1.0319 C 0 0 0 0 0 0 7.0831 -3.2066 1.8319 H 0 0 0 0 0 0 7.7648 -4.5652 0.9442 H 0 0 0 0 0 0 7.6771 -2.9813 0.1863 H 0 0 0 0 0 0 5.2911 -4.7591 0.9438 H 0 0 0 0 0 0 5.8637 -4.5208 -0.6740 H 0 0 0 0 0 0 4.6837 -2.7200 2.2454 H 0 0 0 0 0 0 3.7979 -1.4975 1.4107 H 0 0 0 0 0 0 2.1911 -3.3138 0.5414 H 0 0 0 0 0 0 3.0717 -4.4883 1.5057 H 0 0 0 0 0 0 2.2185 -3.1707 2.2911 H 0 0 0 0 0 0 0.8155 2.1170 -1.8009 H 0 0 0 0 0 0 -0.7383 3.1053 -0.3186 H 0 0 0 0 0 0 -2.5961 4.6270 -0.7457 H 0 0 0 0 0 0 -4.4597 1.6995 -3.2781 H 0 0 0 0 0 0 -4.5023 -0.6758 -3.0435 H 0 0 0 0 0 0 -3.8193 -0.0890 -4.5805 H 0 0 0 0 0 0 -3.4238 -1.6967 -3.9868 H 0 0 0 0 0 0 -4.8682 5.2750 -0.6781 H 0 0 0 0 0 0 -4.0109 5.9615 -2.0797 H 0 0 0 0 0 0 -5.7645 5.8185 -2.0912 H 0 0 0 0 0 0 6.6089 0.2318 -0.8674 H 0 0 0 0 0 0 6.1651 1.5307 -1.9546 H 0 0 0 0 0 0 5.9942 1.7370 -0.2144 H 0 0 0 0 0 0 1 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 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 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 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 24 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 43 1 0 0 0 23 44 1 0 0 0 23 45 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 27 3 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00688852 > 48.6345 > 5.21586e-05 > 1 > ZINC00688852-99 $$$$ ZINC00695983 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 2.3489 -2.6455 1.2728 C 0 0 0 0 0 0 1.2542 -1.7421 1.3255 O 0 0 0 0 0 0 1.3851 -0.5181 0.7049 C 0 0 0 0 0 0 0.2719 0.3415 0.7667 C 0 0 0 0 0 0 0.2948 1.6135 0.1600 C 0 0 0 0 0 0 1.4716 2.0335 -0.5030 C 0 0 0 0 0 0 2.6009 1.1951 -0.5793 C 0 0 0 0 0 0 2.5510 -0.0853 0.0260 C 0 0 0 0 0 0 3.6984 1.6953 -1.2474 O 0 0 0 0 0 0 4.8476 0.8712 -1.3743 C 0 0 0 0 0 0 -0.8707 2.4192 0.2923 N 0 0 0 0 0 0 -1.2676 3.4789 -0.4346 C 0 0 0 0 0 0 -0.6430 3.9204 -1.3967 O 0 0 0 0 0 0 -2.5975 4.1619 -0.0351 C 0 0 0 0 0 0 -3.2252 3.5743 1.2625 C 0 0 0 0 0 0 -4.5387 4.3097 1.5920 C 0 0 2 0 0 0 -4.9691 3.8921 2.5033 H 0 0 0 0 0 0 -5.5381 4.1344 0.4312 C 0 0 0 0 0 0 -4.9328 4.7344 -0.8534 C 0 0 2 0 0 0 -5.6380 4.6108 -1.6764 H 0 0 0 0 0 0 -3.6162 4.0055 -1.1951 C 0 0 0 0 0 0 -4.6538 6.2378 -0.6437 C 0 0 0 0 0 0 -3.6506 6.4371 0.5184 C 0 0 0 0 0 0 -4.2551 5.8097 1.8064 C 0 0 0 0 0 0 -2.3393 5.6776 0.1823 C 0 0 0 0 0 0 -3.3916 7.8699 0.6992 N 0 0 0 0 0 0 -2.5005 8.6803 0.1213 C 0 0 0 0 0 0 -2.6192 9.9528 0.4670 N 0 0 0 0 0 0 -3.7075 9.8798 1.3027 C 0 0 0 0 0 0 -4.2131 8.6471 1.4468 N 0 0 0 0 0 0 -4.2839 11.0667 1.9819 N 0 3 0 0 0 0 -3.7591 12.1603 1.7869 O 0 0 0 0 0 0 -5.2601 10.9039 2.7104 O 0 5 0 0 0 0 3.2323 -2.2303 1.7598 H 0 0 0 0 0 0 2.0839 -3.5625 1.7989 H 0 0 0 0 0 0 2.5944 -2.9152 0.2447 H 0 0 0 0 0 0 -0.6113 0.0011 1.2867 H 0 0 0 0 0 0 1.5386 3.0090 -0.9609 H 0 0 0 0 0 0 3.4096 -0.7333 -0.0264 H 0 0 0 0 0 0 5.2704 0.6241 -0.3996 H 0 0 0 0 0 0 4.6213 -0.0482 -1.9160 H 0 0 0 0 0 0 5.6119 1.4056 -1.9383 H 0 0 0 0 0 0 -1.5247 2.1302 1.0009 H 0 0 0 0 0 0 -3.4350 2.5098 1.1450 H 0 0 0 0 0 0 -2.5353 3.6700 2.1031 H 0 0 0 0 0 0 -6.4837 4.6249 0.6683 H 0 0 0 0 0 0 -5.7707 3.0787 0.2843 H 0 0 0 0 0 0 -3.2042 4.4044 -2.1244 H 0 0 0 0 0 0 -3.8139 2.9494 -1.3858 H 0 0 0 0 0 0 -4.2628 6.6752 -1.5634 H 0 0 0 0 0 0 -5.5859 6.7638 -0.4299 H 0 0 0 0 0 0 -3.5779 5.9507 2.6499 H 0 0 0 0 0 0 -5.1862 6.3087 2.0802 H 0 0 0 0 0 0 -1.6089 5.8210 0.9805 H 0 0 0 0 0 0 -1.8882 6.0932 -0.7199 H 0 0 0 0 0 0 -1.7471 8.3390 -0.5741 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 11 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 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 44 1 0 0 0 15 45 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 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 30 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC00695983 > 16_S_24_15_18_17 > 19_R_22_21_18_20 > 89.0182 > 7.38322e-05 > 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 > ZINC00695983-100 $$$$ ZINC00706078 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -2.0678 -1.7893 -2.6451 C 0 0 0 0 0 0 -1.4952 -1.2560 -1.3395 C 0 0 0 0 0 0 -0.5299 -0.3165 -1.1836 C 0 0 0 0 0 0 -0.0276 0.1239 0.2094 C 0 0 1 0 0 0 1.4612 -0.1691 0.3548 C 0 0 0 0 0 0 2.1066 -1.4195 0.3484 C 0 0 0 0 0 0 3.5118 -1.4427 0.4975 C 0 0 0 0 0 0 4.2437 -0.2384 0.6465 C 0 0 0 0 0 0 3.5834 1.0108 0.6520 C 0 0 0 0 0 0 2.1867 1.0069 0.5059 C 0 0 0 0 0 0 1.3077 2.0891 0.5001 N 0 0 0 0 0 0 0.0456 1.6708 0.3537 C 0 0 0 0 0 0 -0.9375 2.4067 0.3261 O 0 0 0 0 0 0 -0.8683 -0.5674 1.3143 C 0 0 0 0 0 0 -1.8230 -1.4879 1.0074 C 0 0 0 0 0 0 -2.0746 -1.8928 -0.2750 O 0 0 0 0 0 0 -2.6557 -2.1484 1.8928 N 0 0 0 0 0 0 -0.7356 -0.0928 2.7372 C 0 0 0 0 0 0 -1.6730 -0.0824 3.5413 O 0 0 0 0 0 0 0.5198 0.3236 3.0508 O 0 0 0 0 0 0 0.9194 0.8446 4.3228 C 0 0 0 0 0 0 0.7709 -0.2081 5.4409 C 0 0 0 0 0 0 2.4125 1.1614 4.1379 C 0 0 0 0 0 0 0.1722 2.1527 4.6558 C 0 0 0 0 0 0 -0.0096 0.4351 -2.3652 C 0 0 0 0 0 0 1.1843 0.6723 -2.5520 O 0 0 0 0 0 0 -1.0076 0.8458 -3.1936 O 0 0 0 0 0 0 -0.8199 1.6501 -4.3620 C 0 0 0 0 0 0 0.0259 0.9184 -5.4247 C 0 0 0 0 0 0 -2.2453 1.8407 -4.9058 C 0 0 0 0 0 0 -0.2322 3.0320 -4.0066 C 0 0 0 0 0 0 -1.2853 -1.9375 -3.3898 H 0 0 0 0 0 0 -2.5582 -2.7496 -2.4839 H 0 0 0 0 0 0 -2.8087 -1.0976 -3.0465 H 0 0 0 0 0 0 1.5432 -2.3341 0.2315 H 0 0 0 0 0 0 4.0331 -2.3891 0.4939 H 0 0 0 0 0 0 5.3177 -0.2757 0.7557 H 0 0 0 0 0 0 4.1364 1.9313 0.7672 H 0 0 0 0 0 0 1.5921 3.0503 0.5900 H 0 0 0 0 0 0 -3.4769 -2.6161 1.5383 H 0 0 0 0 0 0 -2.7662 -1.7418 2.8170 H 0 0 0 0 0 0 1.2780 -1.1369 5.1779 H 0 0 0 0 0 0 1.2013 0.1493 6.3766 H 0 0 0 0 0 0 -0.2722 -0.4491 5.6444 H 0 0 0 0 0 0 2.5647 1.9100 3.3603 H 0 0 0 0 0 0 2.8570 1.5469 5.0558 H 0 0 0 0 0 0 2.9729 0.2720 3.8464 H 0 0 0 0 0 0 -0.8894 1.9854 4.8370 H 0 0 0 0 0 0 0.5774 2.6201 5.5534 H 0 0 0 0 0 0 0.2549 2.8729 3.8411 H 0 0 0 0 0 0 -0.3822 -0.0687 -5.6437 H 0 0 0 0 0 0 0.0529 1.4791 -6.3593 H 0 0 0 0 0 0 1.0595 0.7835 -5.1065 H 0 0 0 0 0 0 -2.8848 2.3359 -4.1738 H 0 0 0 0 0 0 -2.2501 2.4481 -5.8113 H 0 0 0 0 0 0 -2.7087 0.8836 -5.1481 H 0 0 0 0 0 0 0.7946 2.9624 -3.6479 H 0 0 0 0 0 0 -0.2213 3.6904 -4.8753 H 0 0 0 0 0 0 -0.8186 3.5215 -3.2280 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 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 11 39 1 0 0 0 12 13 2 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 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 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 42 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 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 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 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC00706078 > 4_R_12_14_3_5 > 24.8085 > 5.26887e-05 > 1 > 4_R_12_14_3_5 > 4_R_12_14_3_5 > ZINC00706078-101 $$$$ ZINC00706080 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.1399 -4.7991 0.6528 C 0 0 0 0 0 0 -5.2673 -3.6230 0.2002 C 0 0 0 0 0 0 -4.2822 -3.1702 1.2914 C 0 0 0 0 0 0 -3.3738 -2.0268 0.8421 C 0 0 0 0 0 0 -3.7127 -0.7438 0.5541 C 0 0 0 0 0 0 -2.6679 0.2942 0.0894 C 0 0 1 0 0 0 -3.0181 0.8400 -1.2897 C 0 0 0 0 0 0 -3.1053 0.1380 -2.5063 C 0 0 0 0 0 0 -3.4543 0.8630 -3.6683 C 0 0 0 0 0 0 -3.7075 2.2558 -3.6031 C 0 0 0 0 0 0 -3.6161 2.9489 -2.3750 C 0 0 0 0 0 0 -3.2682 2.2061 -1.2351 C 0 0 0 0 0 0 -3.1099 2.6467 0.0781 N 0 0 0 0 0 0 -2.7643 1.6314 0.8772 C 0 0 0 0 0 0 -2.5488 1.7265 2.0833 O 0 0 0 0 0 0 -1.2493 -0.3252 0.1132 C 0 0 0 0 0 0 -1.0539 -1.6351 0.4335 C 0 0 0 0 0 0 -2.0876 -2.4828 0.7230 O 0 0 0 0 0 0 0.1460 -2.3208 0.4931 N 0 0 0 0 0 0 -0.0976 0.6180 -0.1286 C 0 0 0 0 0 0 -0.1549 1.6144 -0.8516 O 0 0 0 0 0 0 1.0332 0.2789 0.5335 O 0 0 0 0 0 0 2.1774 1.1096 0.4324 C 0 0 0 0 0 0 3.3097 0.5059 1.2671 C 0 0 0 0 0 0 -5.0999 -0.2406 0.7937 C 0 0 0 0 0 0 -5.7298 0.4552 -0.0039 O 0 0 0 0 0 0 -5.5949 -0.6173 1.9854 O 0 0 0 0 0 0 -6.9002 -0.2163 2.3611 C 0 0 0 0 0 0 -7.2469 -0.8548 3.7081 C 0 0 0 0 0 0 -5.5316 -5.6655 0.9143 H 0 0 0 0 0 0 -6.7383 -4.5331 1.5248 H 0 0 0 0 0 0 -6.8251 -5.1023 -0.1394 H 0 0 0 0 0 0 -5.9157 -2.7980 -0.0950 H 0 0 0 0 0 0 -4.7115 -3.9087 -0.6941 H 0 0 0 0 0 0 -3.6498 -4.0166 1.5631 H 0 0 0 0 0 0 -4.8045 -2.9085 2.2105 H 0 0 0 0 0 0 -2.9116 -0.9240 -2.5496 H 0 0 0 0 0 0 -3.5290 0.3492 -4.6157 H 0 0 0 0 0 0 -3.9730 2.7936 -4.5013 H 0 0 0 0 0 0 -3.8072 4.0103 -2.3201 H 0 0 0 0 0 0 -3.2247 3.6028 0.3703 H 0 0 0 0 0 0 1.0023 -1.7850 0.5683 H 0 0 0 0 0 0 0.1728 -3.2336 0.9241 H 0 0 0 0 0 0 2.4827 1.1965 -0.6115 H 0 0 0 0 0 0 1.9385 2.1125 0.7900 H 0 0 0 0 0 0 3.0219 0.4242 2.3155 H 0 0 0 0 0 0 3.5744 -0.4893 0.9099 H 0 0 0 0 0 0 4.2028 1.1286 1.2138 H 0 0 0 0 0 0 -6.9460 0.8714 2.4324 H 0 0 0 0 0 0 -7.6191 -0.5281 1.6018 H 0 0 0 0 0 0 -7.2154 -1.9427 3.6442 H 0 0 0 0 0 0 -6.5441 -0.5421 4.4807 H 0 0 0 0 0 0 -8.2478 -0.5659 4.0281 H 0 0 0 0 0 0 1 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 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 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 13 41 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 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 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00706080 > 6_R_14_16_5_7 > 22.7239 > 0.000108352 > 1 > 6_R_14_16_5_7 > 6_R_14_16_5_7 > ZINC00706080-102 $$$$ ZINC00706081 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.4685 3.1918 6.6793 C 0 0 0 0 0 0 -0.9507 4.0127 5.4929 C 0 0 0 0 0 0 -2.0862 4.5448 4.6045 C 0 0 0 0 0 0 -1.5609 5.3464 3.4175 C 0 0 0 0 0 0 -1.4745 4.9637 2.1180 C 0 0 0 0 0 0 -0.9498 5.9120 1.0160 C 0 0 2 0 0 0 -1.9975 6.1047 -0.0753 C 0 0 0 0 0 0 -3.2690 6.6974 0.0339 C 0 0 0 0 0 0 -4.0708 6.7683 -1.1279 C 0 0 0 0 0 0 -3.6022 6.2557 -2.3632 C 0 0 0 0 0 0 -2.3227 5.6637 -2.4598 C 0 0 0 0 0 0 -1.5455 5.6057 -1.2917 C 0 0 0 0 0 0 -0.2588 5.0952 -1.1250 N 0 0 0 0 0 0 0.1478 5.2446 0.1407 C 0 0 0 0 0 0 1.2445 4.8967 0.5704 O 0 0 0 0 0 0 -0.5014 7.2589 1.6429 C 0 0 0 0 0 0 -0.6466 7.5024 2.9739 C 0 0 0 0 0 0 -1.2305 6.6097 3.8294 O 0 0 0 0 0 0 -0.2638 8.6419 3.6581 N 0 0 0 0 0 0 0.2429 8.2547 0.7892 C 0 0 0 0 0 0 1.0855 9.0468 1.2247 O 0 0 0 0 0 0 -0.0915 8.2115 -0.5111 O 0 0 0 0 0 0 0.5315 9.0828 -1.4366 C 0 0 0 0 0 0 -0.0097 8.7759 -2.8351 C 0 0 0 0 0 0 -1.7528 3.5497 1.7186 C 0 0 0 0 0 0 -2.4097 3.2257 0.7283 O 0 0 0 0 0 0 -1.1915 2.6541 2.5502 O 0 0 0 0 0 0 -1.3456 1.2688 2.3015 C 0 0 0 0 0 0 -0.6703 0.4864 3.4305 C 0 0 0 0 0 0 -0.6418 2.8292 7.2910 H 0 0 0 0 0 0 -2.1179 3.7894 7.3197 H 0 0 0 0 0 0 -2.0359 2.3244 6.3410 H 0 0 0 0 0 0 -0.2709 3.3986 4.9015 H 0 0 0 0 0 0 -0.3564 4.8494 5.8631 H 0 0 0 0 0 0 -2.7238 5.2049 5.1940 H 0 0 0 0 0 0 -2.7379 3.7343 4.2787 H 0 0 0 0 0 0 -3.6212 7.0861 0.9786 H 0 0 0 0 0 0 -5.0525 7.2163 -1.0721 H 0 0 0 0 0 0 -4.2303 6.3166 -3.2399 H 0 0 0 0 0 0 -1.9608 5.2724 -3.3990 H 0 0 0 0 0 0 0.2829 4.6729 -1.8608 H 0 0 0 0 0 0 -0.2023 8.6169 4.6653 H 0 0 0 0 0 0 0.4055 9.2577 3.2056 H 0 0 0 0 0 0 0.3243 10.1195 -1.1675 H 0 0 0 0 0 0 1.6133 8.9432 -1.4105 H 0 0 0 0 0 0 0.4395 9.4332 -3.5793 H 0 0 0 0 0 0 0.2076 7.7463 -3.1198 H 0 0 0 0 0 0 -1.0909 8.9118 -2.8732 H 0 0 0 0 0 0 -0.8965 1.0136 1.3405 H 0 0 0 0 0 0 -2.4054 1.0150 2.2489 H 0 0 0 0 0 0 -0.7681 -0.5873 3.2716 H 0 0 0 0 0 0 -1.1190 0.7260 4.3947 H 0 0 0 0 0 0 0.3927 0.7222 3.4870 H 0 0 0 0 0 0 1 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 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 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 13 41 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 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 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00706081 > 6_S_14_16_5_7 > 22.0605 > 9.43828e-05 > 1 > 6_S_14_16_5_7 > 6_S_14_16_5_7 > ZINC00706081-103 $$$$ ZINC00706130 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -6.1205 -4.8164 0.6290 C 0 0 0 0 0 0 -5.2259 -3.6613 0.1653 C 0 0 0 0 0 0 -4.2757 -3.1751 1.2730 C 0 0 0 0 0 0 -3.3589 -2.0403 0.8199 C 0 0 0 0 0 0 -3.6986 -0.7663 0.5017 C 0 0 0 0 0 0 -2.6550 0.2763 0.0512 C 0 0 1 0 0 0 -2.9872 0.8147 -1.3352 C 0 0 0 0 0 0 -3.0438 0.1089 -2.5514 C 0 0 0 0 0 0 -3.3831 0.8265 -3.7209 C 0 0 0 0 0 0 -3.6569 2.2157 -3.6633 C 0 0 0 0 0 0 -3.5962 2.9126 -2.4354 C 0 0 0 0 0 0 -3.2575 2.1771 -1.2881 C 0 0 0 0 0 0 -3.1272 2.6227 0.0264 N 0 0 0 0 0 0 -2.7794 1.6145 0.8333 C 0 0 0 0 0 0 -2.5828 1.7170 2.0421 O 0 0 0 0 0 0 -1.2332 -0.3336 0.1073 C 0 0 0 0 0 0 -1.0346 -1.6377 0.4517 C 0 0 0 0 0 0 -2.0672 -2.4887 0.7388 O 0 0 0 0 0 0 0.1686 -2.3140 0.5421 N 0 0 0 0 0 0 -0.0851 0.6154 -0.1303 C 0 0 0 0 0 0 -0.1431 1.6085 -0.8577 O 0 0 0 0 0 0 1.0430 0.2868 0.5416 O 0 0 0 0 0 0 2.1830 1.1238 0.4439 C 0 0 0 0 0 0 3.3133 0.5309 1.2890 C 0 0 0 0 0 0 -5.0924 -0.2773 0.7053 C 0 0 0 0 0 0 -5.7383 0.3199 -0.1560 O 0 0 0 0 0 0 -5.5542 -0.5578 1.9516 O 0 0 0 0 0 0 -6.8502 -0.2012 2.4409 C 0 0 0 0 0 0 -7.9682 -0.9013 1.6405 C 0 0 0 0 0 0 -6.8573 -0.7413 3.8803 C 0 0 0 0 0 0 -7.0373 1.3299 2.4805 C 0 0 0 0 0 0 -5.5266 -5.6763 0.9402 H 0 0 0 0 0 0 -6.7454 -4.5172 1.4711 H 0 0 0 0 0 0 -6.7812 -5.1429 -0.1745 H 0 0 0 0 0 0 -5.8593 -2.8441 -0.1801 H 0 0 0 0 0 0 -4.6420 -3.9801 -0.6993 H 0 0 0 0 0 0 -3.6497 -4.0103 1.5903 H 0 0 0 0 0 0 -4.8299 -2.8862 2.1648 H 0 0 0 0 0 0 -2.8356 -0.9505 -2.5887 H 0 0 0 0 0 0 -3.4349 0.3096 -4.6681 H 0 0 0 0 0 0 -3.9147 2.7478 -4.5671 H 0 0 0 0 0 0 -3.8030 3.9713 -2.3863 H 0 0 0 0 0 0 -3.2566 3.5784 0.3137 H 0 0 0 0 0 0 1.0200 -1.7711 0.6209 H 0 0 0 0 0 0 0.1945 -3.2191 0.9891 H 0 0 0 0 0 0 2.4947 1.2073 -0.5984 H 0 0 0 0 0 0 1.9359 2.1270 0.7948 H 0 0 0 0 0 0 3.5861 -0.4644 0.9385 H 0 0 0 0 0 0 4.2030 1.1586 1.2385 H 0 0 0 0 0 0 3.0190 0.4527 2.3360 H 0 0 0 0 0 0 -7.8061 -1.9786 1.5947 H 0 0 0 0 0 0 -8.9433 -0.7331 2.0979 H 0 0 0 0 0 0 -8.0313 -0.5352 0.6158 H 0 0 0 0 0 0 -6.0629 -0.2895 4.4759 H 0 0 0 0 0 0 -7.8032 -0.5330 4.3809 H 0 0 0 0 0 0 -6.7048 -1.8211 3.8994 H 0 0 0 0 0 0 -7.0766 1.7657 1.4823 H 0 0 0 0 0 0 -7.9670 1.6000 2.9817 H 0 0 0 0 0 0 -6.2198 1.8131 3.0169 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 3 37 1 0 0 0 3 38 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 12 2 0 0 0 7 8 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 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 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 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 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 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC00706130 > 6_S_14_5_16_7 > 23.685 > 7.83378e-05 > 1 > 6_S_14_5_16_7 > 6_S_14_5_16_7 > ZINC00706130-104 $$$$ ZINC00706131 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.6219 5.3090 -2.1003 C 0 0 0 0 0 0 1.7775 3.8124 -1.8076 C 0 0 0 0 0 0 1.3145 3.4384 -0.3913 C 0 0 0 0 0 0 1.5184 1.9561 -0.0958 C 0 0 0 0 0 0 2.4668 1.3832 0.6857 C 0 0 0 0 0 0 2.5364 -0.1418 0.9082 C 0 0 2 0 0 0 2.4377 -0.4832 2.3902 C 0 0 0 0 0 0 1.3636 -0.2453 3.2678 C 0 0 0 0 0 0 1.5040 -0.6496 4.6148 C 0 0 0 0 0 0 2.6941 -1.2759 5.0618 C 0 0 0 0 0 0 3.7650 -1.5096 4.1700 C 0 0 0 0 0 0 3.6010 -1.0983 2.8373 C 0 0 0 0 0 0 4.4930 -1.2161 1.7725 N 0 0 0 0 0 0 3.9610 -0.7111 0.6543 C 0 0 0 0 0 0 4.5173 -0.6888 -0.4414 O 0 0 0 0 0 0 1.4393 -0.8528 0.0783 C 0 0 0 0 0 0 0.5385 -0.1445 -0.6605 C 0 0 0 0 0 0 0.5286 1.2234 -0.6947 O 0 0 0 0 0 0 -0.4894 -0.6400 -1.4423 N 0 0 0 0 0 0 1.4917 -2.3598 0.0459 C 0 0 0 0 0 0 1.9121 -3.0611 0.9681 O 0 0 0 0 0 0 1.0355 -2.8973 -1.1096 O 0 0 0 0 0 0 1.0749 -4.3028 -1.2896 C 0 0 0 0 0 0 0.5036 -4.6473 -2.6674 C 0 0 0 0 0 0 3.5851 2.1979 1.2437 C 0 0 0 0 0 0 3.9509 2.1418 2.4179 O 0 0 0 0 0 0 4.1625 2.9874 0.2989 O 0 0 0 0 0 0 5.3022 3.8238 0.5202 C 0 0 0 0 0 0 6.5405 2.9943 0.9200 C 0 0 0 0 0 0 5.5587 4.4678 -0.8523 C 0 0 0 0 0 0 4.9964 4.9374 1.5431 C 0 0 0 0 0 0 2.2103 5.9097 -1.4060 H 0 0 0 0 0 0 1.9588 5.5444 -3.1102 H 0 0 0 0 0 0 0.5807 5.6217 -2.0160 H 0 0 0 0 0 0 2.8206 3.5257 -1.9444 H 0 0 0 0 0 0 1.2087 3.2380 -2.5400 H 0 0 0 0 0 0 0.2504 3.6551 -0.2901 H 0 0 0 0 0 0 1.8074 4.0625 0.3540 H 0 0 0 0 0 0 0.4592 0.2334 2.9215 H 0 0 0 0 0 0 0.6954 -0.4785 5.3106 H 0 0 0 0 0 0 2.7838 -1.5781 6.0949 H 0 0 0 0 0 0 4.6734 -1.9876 4.5053 H 0 0 0 0 0 0 5.4014 -1.6434 1.8420 H 0 0 0 0 0 0 -0.9607 -0.0218 -2.0868 H 0 0 0 0 0 0 -0.4481 -1.6102 -1.7303 H 0 0 0 0 0 0 2.1038 -4.6569 -1.2086 H 0 0 0 0 0 0 0.4952 -4.7944 -0.5068 H 0 0 0 0 0 0 0.5275 -5.7238 -2.8370 H 0 0 0 0 0 0 -0.5314 -4.3177 -2.7577 H 0 0 0 0 0 0 1.0812 -4.1715 -3.4603 H 0 0 0 0 0 0 6.7213 2.1881 0.2080 H 0 0 0 0 0 0 7.4364 3.6145 0.9519 H 0 0 0 0 0 0 6.4323 2.5422 1.9058 H 0 0 0 0 0 0 4.7022 5.0575 -1.1805 H 0 0 0 0 0 0 6.4238 5.1309 -0.8273 H 0 0 0 0 0 0 5.7452 3.7112 -1.6155 H 0 0 0 0 0 0 4.8374 4.5421 2.5462 H 0 0 0 0 0 0 5.8213 5.6471 1.6091 H 0 0 0 0 0 0 4.1022 5.4953 1.2638 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 3 37 1 0 0 0 3 38 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 12 2 0 0 0 7 8 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 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 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 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 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 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC00706131 > 6_R_14_5_16_7 > 23.1459 > 4.46581e-05 > 1 > 6_R_14_5_16_7 > 6_R_14_5_16_7 > ZINC00706131-105 $$$$ ZINC00706150 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.9875 -0.7785 -1.4802 C 0 0 0 0 0 0 0.3275 -0.2498 -0.9280 C 0 0 0 0 0 0 1.1434 -0.8572 -0.0346 C 0 0 0 0 0 0 2.4718 -0.2126 0.4164 C 0 0 1 0 0 0 2.8088 -0.4944 1.8820 C 0 0 0 0 0 0 2.0776 -0.1323 3.0293 C 0 0 0 0 0 0 2.5865 -0.5152 4.2909 C 0 0 0 0 0 0 3.7988 -1.2420 4.3921 C 0 0 0 0 0 0 4.5231 -1.6004 3.2331 C 0 0 0 0 0 0 3.9955 -1.2084 1.9923 C 0 0 0 0 0 0 4.5008 -1.4450 0.7168 N 0 0 0 0 0 0 3.6934 -0.9275 -0.2154 C 0 0 0 0 0 0 3.8946 -0.9976 -1.4255 O 0 0 0 0 0 0 2.4904 1.2796 0.0035 C 0 0 0 0 0 0 1.6074 1.7589 -0.9189 C 0 0 0 0 0 0 0.6071 0.9866 -1.4472 O 0 0 0 0 0 0 1.5435 3.0380 -1.4422 N 0 0 0 0 0 0 3.6293 2.1202 0.5170 C 0 0 0 0 0 0 4.1145 2.0318 1.6455 O 0 0 0 0 0 0 4.1001 3.0003 -0.4045 O 0 0 0 0 0 0 5.2049 3.8465 -0.1133 C 0 0 0 0 0 0 6.5058 3.1471 -0.5329 C 0 0 0 0 0 0 4.9910 5.1642 -0.8673 C 0 0 0 0 0 0 0.7088 -2.1373 0.5943 C 0 0 0 0 0 0 -0.4290 -2.3283 1.0276 O 0 0 0 0 0 0 1.7152 -3.0474 0.6669 O 0 0 0 0 0 0 1.6189 -4.3238 1.3062 C 0 0 0 0 0 0 0.5929 -5.2346 0.6012 C 0 0 0 0 0 0 3.0231 -4.9252 1.1312 C 0 0 0 0 0 0 1.3246 -4.1809 2.8142 C 0 0 0 0 0 0 -1.3199 -0.1776 -2.3270 H 0 0 0 0 0 0 -0.8819 -1.8085 -1.8218 H 0 0 0 0 0 0 -1.7641 -0.7423 -0.7157 H 0 0 0 0 0 0 1.1546 0.4233 2.9472 H 0 0 0 0 0 0 2.0458 -0.2472 5.1872 H 0 0 0 0 0 0 4.1735 -1.5228 5.3655 H 0 0 0 0 0 0 5.4473 -2.1545 3.3047 H 0 0 0 0 0 0 5.3528 -1.9467 0.5283 H 0 0 0 0 0 0 0.9764 3.1946 -2.2630 H 0 0 0 0 0 0 2.3753 3.6127 -1.3869 H 0 0 0 0 0 0 5.2441 4.0720 0.9538 H 0 0 0 0 0 0 6.6473 2.2202 0.0240 H 0 0 0 0 0 0 6.4991 2.8990 -1.5947 H 0 0 0 0 0 0 7.3717 3.7806 -0.3404 H 0 0 0 0 0 0 4.0666 5.6482 -0.5514 H 0 0 0 0 0 0 5.8082 5.8603 -0.6768 H 0 0 0 0 0 0 4.9342 5.0016 -1.9440 H 0 0 0 0 0 0 0.7953 -5.3043 -0.4680 H 0 0 0 0 0 0 0.6193 -6.2454 1.0087 H 0 0 0 0 0 0 -0.4281 -4.8721 0.7192 H 0 0 0 0 0 0 3.7814 -4.3037 1.6083 H 0 0 0 0 0 0 3.0890 -5.9205 1.5714 H 0 0 0 0 0 0 3.2881 -5.0119 0.0767 H 0 0 0 0 0 0 0.3266 -3.7860 3.0031 H 0 0 0 0 0 0 1.3863 -5.1442 3.3206 H 0 0 0 0 0 0 2.0374 -3.5095 3.2935 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 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 11 38 1 0 0 0 12 13 2 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 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 21 22 1 0 0 0 21 23 1 0 0 0 21 41 1 0 0 0 22 42 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 23 47 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 29 1 0 0 0 27 30 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00706150 > 4_S_12_3_14_5 > 22.5345 > 9.96548e-05 > 1 > 4_S_12_3_14_5 > 4_S_12_3_14_5 > ZINC00706150-106 $$$$ ZINC00706151 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.5990 -3.4663 -2.4514 C 0 0 0 0 0 0 -5.3955 -2.7549 -1.8519 C 0 0 0 0 0 0 -5.3962 -1.8572 -0.8385 C 0 0 0 0 0 0 -4.0938 -1.1874 -0.3501 C 0 0 2 0 0 0 -4.0776 -0.9352 1.1588 C 0 0 0 0 0 0 -4.1522 -1.8790 2.2008 C 0 0 0 0 0 0 -4.1291 -1.4042 3.5317 C 0 0 0 0 0 0 -4.0328 -0.0168 3.8035 C 0 0 0 0 0 0 -3.9595 0.9209 2.7491 C 0 0 0 0 0 0 -3.9850 0.4229 1.4364 C 0 0 0 0 0 0 -3.9407 1.1274 0.2364 N 0 0 0 0 0 0 -4.0104 0.2918 -0.8055 C 0 0 0 0 0 0 -3.9999 0.6459 -1.9820 O 0 0 0 0 0 0 -2.8731 -1.9580 -0.9099 C 0 0 0 0 0 0 -3.0168 -2.8352 -1.9444 C 0 0 0 0 0 0 -4.2406 -3.1552 -2.4701 O 0 0 0 0 0 0 -2.0224 -3.5401 -2.5986 N 0 0 0 0 0 0 -1.5150 -1.5610 -0.3948 C 0 0 0 0 0 0 -1.2685 -1.2542 0.7722 O 0 0 0 0 0 0 -0.5593 -1.5551 -1.3602 O 0 0 0 0 0 0 0.7754 -1.1616 -1.0688 C 0 0 0 0 0 0 1.7075 -1.9822 -1.9678 C 0 0 0 0 0 0 0.9248 0.3476 -1.3090 C 0 0 0 0 0 0 -6.6711 -1.5729 -0.1196 C 0 0 0 0 0 0 -7.4588 -2.4507 0.2380 O 0 0 0 0 0 0 -6.8436 -0.2475 0.1261 O 0 0 0 0 0 0 -7.9226 0.3104 0.8822 C 0 0 0 0 0 0 -7.9150 -0.1977 2.3391 C 0 0 0 0 0 0 -7.6246 1.8187 0.8828 C 0 0 0 0 0 0 -9.2815 0.0689 0.1933 C 0 0 0 0 0 0 -7.3982 -2.7597 -2.6767 H 0 0 0 0 0 0 -6.3268 -3.9703 -3.3789 H 0 0 0 0 0 0 -6.9818 -4.2170 -1.7594 H 0 0 0 0 0 0 -4.2239 -2.9361 1.9886 H 0 0 0 0 0 0 -4.1822 -2.1082 4.3496 H 0 0 0 0 0 0 -4.0131 0.3268 4.8274 H 0 0 0 0 0 0 -3.8863 1.9793 2.9508 H 0 0 0 0 0 0 -3.8755 2.1296 0.1691 H 0 0 0 0 0 0 -1.0749 -3.1885 -2.5355 H 0 0 0 0 0 0 -2.2476 -3.9903 -3.4741 H 0 0 0 0 0 0 1.0238 -1.3883 -0.0305 H 0 0 0 0 0 0 2.7515 -1.7274 -1.7841 H 0 0 0 0 0 0 1.5914 -3.0496 -1.7782 H 0 0 0 0 0 0 1.5005 -1.8041 -3.0234 H 0 0 0 0 0 0 1.9451 0.6772 -1.1129 H 0 0 0 0 0 0 0.6766 0.6130 -2.3371 H 0 0 0 0 0 0 0.2650 0.9143 -0.6511 H 0 0 0 0 0 0 -6.9396 -0.0503 2.8034 H 0 0 0 0 0 0 -8.6519 0.3304 2.9444 H 0 0 0 0 0 0 -8.1510 -1.2595 2.4060 H 0 0 0 0 0 0 -7.5854 2.2151 -0.1326 H 0 0 0 0 0 0 -8.3880 2.3765 1.4259 H 0 0 0 0 0 0 -6.6644 2.0317 1.3536 H 0 0 0 0 0 0 -9.5599 -0.9848 0.1913 H 0 0 0 0 0 0 -10.0813 0.6070 0.7024 H 0 0 0 0 0 0 -9.2644 0.4062 -0.8435 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 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 11 38 1 0 0 0 12 13 2 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 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 21 22 1 0 0 0 21 23 1 0 0 0 21 41 1 0 0 0 22 42 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 23 47 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 29 1 0 0 0 27 30 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00706151 > 4_R_12_3_14_5 > 22.5345 > 9.08334e-05 > 1 > 4_R_12_3_14_5 > 4_R_12_3_14_5 > ZINC00706151-107 $$$$ ZINC00714466 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.9544 0.5729 -10.7129 C 0 0 0 0 0 0 0.1303 0.7564 -9.6486 C 0 0 0 0 0 0 -0.4759 1.1528 -8.4314 O 0 0 0 0 0 0 0.3009 1.3805 -7.3575 C 0 0 0 0 0 0 1.5260 1.2393 -7.3293 O 0 0 0 0 0 0 -0.5100 1.8161 -6.1213 C 0 0 1 0 0 0 -1.4917 1.3533 -6.2109 H 0 0 0 0 0 0 0.1348 1.3476 -4.7805 C 0 0 1 0 0 0 1.1784 1.6709 -4.7846 H 0 0 0 0 0 0 -0.5209 1.9823 -3.5138 C 0 0 2 0 0 0 -1.5486 1.6207 -3.4824 H 0 0 0 0 0 0 -0.6110 3.5427 -3.6024 C 0 0 1 0 0 0 -1.3462 3.9626 -4.8926 C 0 0 0 0 0 0 -0.7729 3.3335 -6.1626 C 0 0 0 0 0 0 -0.6484 4.0265 -7.1747 O 0 0 0 0 0 0 -1.3324 4.1843 -2.3989 C 0 0 0 0 0 0 0.6831 4.1226 -3.6338 O 0 0 0 0 0 0 0.1143 1.4688 -2.1991 C 0 0 0 0 0 0 1.3112 1.1914 -2.1017 O 0 0 0 0 0 0 -0.7844 1.3516 -1.2058 O 0 0 0 0 0 0 -0.3549 0.8722 0.0563 C 0 0 0 0 0 0 -1.5485 0.8435 1.0142 C 0 0 0 0 0 0 0.1114 -0.1841 -4.7120 C 0 0 0 0 0 0 -1.1135 -0.8855 -4.6512 C 0 0 0 0 0 0 -1.1203 -2.2908 -4.5889 C 0 0 0 0 0 0 0.0954 -2.9965 -4.5877 C 0 0 0 0 0 0 1.3278 -2.3191 -4.6484 C 0 0 0 0 0 0 1.3262 -0.9042 -4.7113 C 0 0 0 0 0 0 2.4640 -3.1021 -4.6422 O 0 0 0 0 0 0 3.7210 -2.4422 -4.6925 C 0 0 0 0 0 0 0.1045 -4.3554 -4.5275 O 0 0 0 0 0 0 -0.5166 0.2690 -11.6636 H 0 0 0 0 0 0 -1.6712 -0.1920 -10.4139 H 0 0 0 0 0 0 -1.5008 1.5019 -10.8775 H 0 0 0 0 0 0 0.8478 1.5138 -9.9683 H 0 0 0 0 0 0 0.6786 -0.1757 -9.5034 H 0 0 0 0 0 0 -2.3942 3.6691 -4.8321 H 0 0 0 0 0 0 -1.3365 5.0467 -5.0071 H 0 0 0 0 0 0 -0.7794 4.0507 -1.4680 H 0 0 0 0 0 0 -1.4673 5.2580 -2.5346 H 0 0 0 0 0 0 -2.3223 3.7491 -2.2552 H 0 0 0 0 0 0 0.6197 5.0669 -3.6568 H 0 0 0 0 0 0 0.0669 -0.1283 -0.0519 H 0 0 0 0 0 0 0.4302 1.5189 0.4512 H 0 0 0 0 0 0 -1.2474 0.4779 1.9960 H 0 0 0 0 0 0 -1.9718 1.8397 1.1430 H 0 0 0 0 0 0 -2.3348 0.1876 0.6400 H 0 0 0 0 0 0 -2.0546 -0.3562 -4.6510 H 0 0 0 0 0 0 -2.0547 -2.8305 -4.5420 H 0 0 0 0 0 0 2.2498 -0.3474 -4.7583 H 0 0 0 0 0 0 3.8623 -1.7874 -3.8313 H 0 0 0 0 0 0 4.5193 -3.1841 -4.6763 H 0 0 0 0 0 0 3.8299 -1.8612 -5.6095 H 0 0 0 0 0 0 1.0096 -4.6375 -4.5370 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 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 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 17 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 16 39 1 0 0 0 16 40 1 0 0 0 16 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 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00714466 > 6_S_4_14_8_7 > 8_R_23_6_10_9 > 10_R_18_12_8_11 > 12_S_17_10_13_16 > 21.173 > 0.000139561 > 1 > 6_S_4_14_8_7 > 8_R_23_6_10_9 > 10_R_18_12_8_11 > 12_S_17_10_13_16 > 6_S_4_14_8_7 > 8_R_23_6_10_9 > 10_R_18_12_8_11 > 12_S_17_10_13_16 > ZINC00714466-108 $$$$ ZINC00717926 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.1677 3.2718 0.3364 C 0 0 0 0 0 0 0.0912 3.8895 0.2079 C 0 0 0 0 0 0 1.2261 3.1385 -0.1767 C 0 0 0 0 0 0 1.0929 1.7460 -0.4234 C 0 0 0 0 0 0 -0.1771 1.1412 -0.3007 C 0 0 0 0 0 0 -1.3129 1.8931 0.0666 C 0 0 0 0 0 0 -2.6402 1.2086 0.2081 C 0 0 0 0 0 0 -2.7139 0.0466 0.5992 O 0 0 0 0 0 0 -3.7008 1.9283 -0.1791 N 0 0 0 0 0 0 -5.0822 1.4624 -0.1613 C 0 0 0 0 0 0 -5.4224 0.7325 -1.4766 C 0 0 0 0 0 0 -6.8967 0.2990 -1.5142 C 0 0 0 0 0 0 -7.8374 1.4930 -1.2876 C 0 0 0 0 0 0 -7.5035 2.2179 0.0258 C 0 0 0 0 0 0 -6.0305 2.6562 0.0624 C 0 0 0 0 0 0 2.2482 0.9007 -0.7734 N 0 3 0 0 0 0 2.1403 0.1769 -1.7573 O 0 0 0 0 0 0 3.2162 0.9095 -0.0187 O 0 5 0 0 0 0 2.5370 3.8373 -0.3785 C 0 0 0 0 0 0 3.1895 3.6765 -1.4059 O 0 0 0 0 0 0 2.9216 4.6257 0.6331 N 0 0 0 0 0 0 4.1663 5.3834 0.6746 C 0 0 0 0 0 0 4.6269 5.5460 2.1359 C 0 0 0 0 0 0 5.9057 6.3938 2.2305 C 0 0 0 0 0 0 5.7179 7.7641 1.5605 C 0 0 0 0 0 0 5.2620 7.6073 0.1012 C 0 0 0 0 0 0 3.9839 6.7591 0.0016 C 0 0 0 0 0 0 -2.0177 3.8643 0.6445 H 0 0 0 0 0 0 0.1794 4.9522 0.3863 H 0 0 0 0 0 0 -0.2746 0.0796 -0.4849 H 0 0 0 0 0 0 -3.5200 2.8491 -0.5431 H 0 0 0 0 0 0 -5.2129 0.7644 0.6694 H 0 0 0 0 0 0 -5.2147 1.3805 -2.3292 H 0 0 0 0 0 0 -4.7835 -0.1446 -1.5931 H 0 0 0 0 0 0 -7.0729 -0.4571 -0.7475 H 0 0 0 0 0 0 -7.1201 -0.1760 -2.4702 H 0 0 0 0 0 0 -8.8736 1.1521 -1.2720 H 0 0 0 0 0 0 -7.7558 2.1890 -2.1238 H 0 0 0 0 0 0 -7.7095 1.5579 0.8699 H 0 0 0 0 0 0 -8.1537 3.0849 0.1479 H 0 0 0 0 0 0 -5.8163 3.1302 1.0214 H 0 0 0 0 0 0 -5.8651 3.4150 -0.7038 H 0 0 0 0 0 0 2.3270 4.6555 1.4454 H 0 0 0 0 0 0 4.9390 4.8292 0.1355 H 0 0 0 0 0 0 3.8409 6.0180 2.7272 H 0 0 0 0 0 0 4.8066 4.5667 2.5823 H 0 0 0 0 0 0 6.7311 5.8634 1.7531 H 0 0 0 0 0 0 6.1890 6.5255 3.2754 H 0 0 0 0 0 0 6.6505 8.3286 1.6001 H 0 0 0 0 0 0 4.9818 8.3478 2.1154 H 0 0 0 0 0 0 6.0559 7.1378 -0.4817 H 0 0 0 0 0 0 5.0933 8.5882 -0.3446 H 0 0 0 0 0 0 3.7169 6.6286 -1.0485 H 0 0 0 0 0 0 3.1566 7.2967 0.4667 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 19 1 0 0 0 4 5 2 0 0 0 4 16 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 9 1 0 0 0 9 10 1 0 0 0 9 31 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 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 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 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 1 0 0 0 22 23 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 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00717926 > -2.33867 > 5.68054e-05 > 1 > ZINC00717926-109 $$$$ ZINC00729536 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -5.9616 1.9050 -1.9420 C 0 0 0 0 0 0 -4.5891 2.4826 -1.5928 C 0 0 0 0 0 0 -3.9925 2.9678 -2.7862 O 0 0 0 0 0 0 -2.7394 3.5396 -2.6986 C 0 0 0 0 0 0 -1.9973 3.6732 -1.4995 C 0 0 0 0 0 0 -0.7193 4.2738 -1.5086 C 0 0 0 0 0 0 -0.1786 4.7452 -2.7241 C 0 0 0 0 0 0 -0.9090 4.6161 -3.9196 C 0 0 0 0 0 0 -2.1802 4.0160 -3.8997 C 0 0 0 0 0 0 -2.9000 3.8828 -5.0465 O 0 0 0 0 0 0 0.0748 4.4129 -0.2092 C 0 0 1 0 0 0 0.3426 5.8862 0.1448 C 0 0 0 0 0 0 1.5951 6.3902 0.1588 C 0 0 0 0 0 0 2.7373 5.6422 -0.1051 N 0 0 0 0 0 0 2.5920 4.2641 -0.2226 C 0 0 0 0 0 0 1.3995 3.6318 -0.2594 C 0 0 0 0 0 0 1.3756 2.1454 -0.3070 C 0 0 0 0 0 0 2.3850 1.4490 -0.4389 O 0 0 0 0 0 0 0.1381 1.6325 -0.1827 O 0 0 0 0 0 0 -0.0429 0.2300 -0.2618 C 0 0 0 0 0 0 4.0348 6.2862 -0.2652 C 0 0 0 0 0 0 4.7695 6.4494 1.0756 C 0 0 1 0 0 0 4.7326 5.5227 1.6522 H 0 0 0 0 0 0 6.2172 6.9139 0.9344 C 0 0 0 0 0 0 6.5057 7.5980 2.2635 C 0 0 0 0 0 0 5.1207 7.8219 2.8766 C 0 0 0 0 0 0 4.2078 7.5083 1.8352 O 0 0 0 0 0 0 -0.7943 6.7700 0.5170 C 0 0 0 0 0 0 -0.6881 7.9850 0.6987 O 0 0 0 0 0 0 -1.9593 6.1072 0.6396 O 0 0 0 0 0 0 -3.1394 6.8302 0.9403 C 0 0 0 0 0 0 -5.8706 1.0877 -2.6577 H 0 0 0 0 0 0 -6.4601 1.5184 -1.0531 H 0 0 0 0 0 0 -6.6050 2.6669 -2.3826 H 0 0 0 0 0 0 -3.9673 1.7059 -1.1444 H 0 0 0 0 0 0 -4.7043 3.2906 -0.8684 H 0 0 0 0 0 0 -2.3888 3.3216 -0.5580 H 0 0 0 0 0 0 0.7982 5.2077 -2.7409 H 0 0 0 0 0 0 -0.4965 4.9765 -4.8503 H 0 0 0 0 0 0 -3.7200 3.4616 -4.8271 H 0 0 0 0 0 0 -0.5027 3.9938 0.6162 H 0 0 0 0 0 0 1.7966 7.4195 0.4288 H 0 0 0 0 0 0 3.5272 3.7202 -0.2400 H 0 0 0 0 0 0 -1.0991 -0.0149 -0.1525 H 0 0 0 0 0 0 0.2975 -0.1507 -1.2257 H 0 0 0 0 0 0 0.5103 -0.2787 0.5288 H 0 0 0 0 0 0 4.6404 5.6831 -0.9427 H 0 0 0 0 0 0 3.9117 7.2563 -0.7486 H 0 0 0 0 0 0 6.9022 6.0933 0.7195 H 0 0 0 0 0 0 6.2989 7.6417 0.1259 H 0 0 0 0 0 0 7.0352 8.5391 2.1115 H 0 0 0 0 0 0 7.1151 6.9708 2.9150 H 0 0 0 0 0 0 4.9769 8.8433 3.2304 H 0 0 0 0 0 0 4.9561 7.1445 3.7161 H 0 0 0 0 0 0 -3.0483 7.3417 1.8994 H 0 0 0 0 0 0 -3.3462 7.5724 0.1681 H 0 0 0 0 0 0 -3.9886 6.1494 0.9949 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 11 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 40 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 43 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 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 21 48 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 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00729536 > 22_R_27_21_24_23 > 23.4231 > 8.802e-05 > 1 > 11_ANR_6_12_16_41 > 22_R_27_21_24_23 > 11_ANR_6_12_16_41 > 22_R_27_21_24_23 > ZINC00729536-110 $$$$ ZINC00729537 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.5452 8.5898 -2.0512 C 0 0 0 0 0 0 1.4979 7.1102 -1.6668 C 0 0 0 0 0 0 1.7059 6.3378 -2.8397 O 0 0 0 0 0 0 1.7034 4.9628 -2.7194 C 0 0 0 0 0 0 1.5042 4.2612 -1.5051 C 0 0 0 0 0 0 1.5170 2.8494 -1.4811 C 0 0 0 0 0 0 1.7328 2.1328 -2.6781 C 0 0 0 0 0 0 1.9322 2.8221 -3.8881 C 0 0 0 0 0 0 1.9157 4.2279 -3.9015 C 0 0 0 0 0 0 2.1058 4.9108 -5.0629 O 0 0 0 0 0 0 1.2992 2.1001 -0.1666 C 0 0 2 0 0 0 0.0102 1.2615 -0.2012 C 0 0 0 0 0 0 0.0498 -0.0882 -0.1970 C 0 0 0 0 0 0 1.2263 -0.8279 -0.1349 N 0 0 0 0 0 0 2.3991 -0.1423 0.1645 C 0 0 0 0 0 0 2.5000 1.2040 0.1821 C 0 0 0 0 0 0 3.7882 1.8276 0.5869 C 0 0 0 0 0 0 4.8076 1.1865 0.8526 O 0 0 0 0 0 0 3.7277 3.1708 0.6482 O 0 0 0 0 0 0 4.8962 3.9032 0.9707 C 0 0 0 0 0 0 1.2269 -2.2740 -0.3161 C 0 0 0 0 0 0 1.4765 -2.6626 -1.7825 C 0 0 2 0 0 0 0.8482 -2.0698 -2.4509 H 0 0 0 0 0 0 1.2831 -4.1489 -2.0733 C 0 0 0 0 0 0 2.1584 -4.3912 -3.2954 C 0 0 0 0 0 0 3.0640 -3.1579 -3.3572 C 0 0 0 0 0 0 2.8412 -2.4841 -2.1275 O 0 0 0 0 0 0 -1.3114 1.9434 -0.1999 C 0 0 0 0 0 0 -2.3877 1.3494 -0.2988 O 0 0 0 0 0 0 -1.2167 3.2794 -0.0717 O 0 0 0 0 0 0 -2.3950 4.0647 -0.1051 C 0 0 0 0 0 0 2.5102 8.8492 -2.4871 H 0 0 0 0 0 0 0.7720 8.8283 -2.7817 H 0 0 0 0 0 0 1.3898 9.2249 -1.1790 H 0 0 0 0 0 0 0.5283 6.8768 -1.2238 H 0 0 0 0 0 0 2.2726 6.8978 -0.9282 H 0 0 0 0 0 0 1.3382 4.7854 -0.5773 H 0 0 0 0 0 0 1.7483 1.0515 -2.6692 H 0 0 0 0 0 0 2.0985 2.2747 -4.8040 H 0 0 0 0 0 0 2.0629 5.8365 -4.8647 H 0 0 0 0 0 0 1.1914 2.8148 0.6507 H 0 0 0 0 0 0 -0.8522 -0.6854 -0.2095 H 0 0 0 0 0 0 3.2368 -0.7828 0.4085 H 0 0 0 0 0 0 5.2641 3.6323 1.9612 H 0 0 0 0 0 0 5.6856 3.7134 0.2421 H 0 0 0 0 0 0 4.6784 4.9710 0.9667 H 0 0 0 0 0 0 1.9766 -2.7343 0.3286 H 0 0 0 0 0 0 0.2636 -2.6700 0.0072 H 0 0 0 0 0 0 1.6527 -4.7446 -1.2375 H 0 0 0 0 0 0 0.2379 -4.4115 -2.2386 H 0 0 0 0 0 0 2.7367 -5.3092 -3.1856 H 0 0 0 0 0 0 1.5645 -4.4750 -4.2062 H 0 0 0 0 0 0 4.1168 -3.4138 -3.4800 H 0 0 0 0 0 0 2.7734 -2.5062 -4.1827 H 0 0 0 0 0 0 -2.1417 5.1193 0.0013 H 0 0 0 0 0 0 -2.9209 3.9340 -1.0518 H 0 0 0 0 0 0 -3.0683 3.7905 0.7081 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 11 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 40 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 43 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 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 21 48 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 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00729537 > 22_S_27_21_24_23 > 23.3481 > 0.000135284 > 1 > 11_ANS_6_12_16_41 > 22_S_27_21_24_23 > 11_ANS_6_12_16_41 > 22_S_27_21_24_23 > ZINC00729537-111 $$$$ ZINC00730075 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 9.0650 -0.2431 2.4261 C 0 0 0 0 0 0 8.8736 0.8134 1.3608 C 0 0 0 0 0 0 9.9661 1.4242 0.7276 C 0 0 0 0 0 0 9.6637 2.3916 -0.2423 C 0 0 0 0 0 0 8.3972 2.7131 -0.5460 N 0 0 0 0 0 0 7.4528 2.0641 0.1201 C 0 0 0 0 0 0 7.6096 1.1426 1.0577 N 0 0 0 0 0 0 5.7767 2.4740 -0.2654 S 0 0 0 0 0 0 5.9358 4.2835 -0.4175 C 0 0 0 0 0 0 4.6548 5.0563 -0.1174 C 0 0 0 0 0 0 4.6731 6.2855 -0.1188 O 0 0 0 0 0 0 3.5573 4.3336 0.1506 N 0 0 0 0 0 0 2.3484 4.8456 0.4957 N 0 0 0 0 0 0 1.3874 4.0540 0.8319 C 0 0 0 0 0 0 1.4789 2.5907 1.0035 C 0 0 0 0 0 0 2.5178 1.9945 1.7523 C 0 0 0 0 0 0 2.5829 0.5890 1.9070 C 0 0 0 0 0 0 1.5726 -0.2097 1.3241 C 0 0 0 0 0 0 0.5260 0.3696 0.5701 C 0 0 0 0 0 0 0.4842 1.7773 0.4252 C 0 0 0 0 0 0 -0.4027 -0.4866 0.0128 O 0 0 0 0 0 0 -1.5120 0.0710 -0.6755 C 0 0 0 0 0 0 1.6341 -1.5739 1.4551 O 0 0 0 0 0 0 1.0059 -2.1523 2.4929 C 0 0 0 0 0 0 0.3534 -1.5794 3.3670 O 0 0 0 0 0 0 1.1758 -3.6630 2.5000 C 0 0 0 0 0 0 3.5796 -0.0617 2.6064 O 0 0 0 0 0 0 4.6258 0.7118 3.1756 C 0 0 0 0 0 0 10.7504 3.1199 -1.0012 C 0 0 0 0 0 0 9.2664 0.2272 3.3882 H 0 0 0 0 0 0 8.1723 -0.8616 2.5263 H 0 0 0 0 0 0 9.9018 -0.8945 2.1752 H 0 0 0 0 0 0 10.9854 1.1616 0.9722 H 0 0 0 0 0 0 6.2908 4.5312 -1.4177 H 0 0 0 0 0 0 6.6942 4.6333 0.2835 H 0 0 0 0 0 0 3.6316 3.3254 0.1182 H 0 0 0 0 0 0 0.4071 4.5029 0.9966 H 0 0 0 0 0 0 3.2548 2.6357 2.2117 H 0 0 0 0 0 0 -0.3017 2.2543 -0.1404 H 0 0 0 0 0 0 -2.1641 -0.7334 -1.0158 H 0 0 0 0 0 0 -2.1012 0.7189 -0.0250 H 0 0 0 0 0 0 -1.1945 0.6314 -1.5558 H 0 0 0 0 0 0 2.2327 -3.9208 2.5587 H 0 0 0 0 0 0 0.6618 -4.0971 3.3571 H 0 0 0 0 0 0 0.7594 -4.0911 1.5887 H 0 0 0 0 0 0 5.3512 0.0472 3.6444 H 0 0 0 0 0 0 5.1555 1.2905 2.4197 H 0 0 0 0 0 0 4.2477 1.3853 3.9456 H 0 0 0 0 0 0 11.6474 3.2230 -0.3911 H 0 0 0 0 0 0 11.0071 2.5699 -1.9063 H 0 0 0 0 0 0 10.4192 4.1183 -1.2886 H 0 0 0 0 0 0 1 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 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 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 14 2 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 27 1 0 0 0 18 19 2 0 0 0 18 23 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 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 43 1 0 0 0 26 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00730075 > -109.963 > 0.000140498 > 1 > ZINC00730075-112 $$$$ ZINC00743799 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 7.1021 -2.1396 -3.2648 C 0 0 0 0 0 0 6.7803 -1.6437 -1.8440 C 0 0 0 0 0 0 5.3205 -1.9069 -1.4259 C 0 0 0 0 0 0 7.7947 -2.0372 -0.8323 N 0 0 0 0 0 0 8.8381 -1.0273 -0.5755 C 0 0 0 0 0 0 8.3478 0.0273 0.4160 C 0 0 0 0 0 0 8.0617 1.1524 0.0139 O 0 0 0 0 0 0 8.2480 -0.3906 1.6871 N 0 0 0 0 0 0 7.8059 0.2754 2.7805 C 0 0 0 0 0 0 7.4615 1.5903 2.9078 C 0 0 0 0 0 0 7.0814 1.6931 4.2795 C 0 0 0 0 0 0 7.1942 0.5275 4.9144 N 0 0 0 0 0 0 7.6420 -0.3485 3.9941 N 0 0 0 0 0 0 7.8762 -1.7301 4.3621 C 0 0 0 0 0 0 6.5938 2.9111 5.0422 C 0 0 0 0 0 0 5.1764 2.6494 5.5843 C 0 0 0 0 0 0 7.5595 3.2166 6.2021 C 0 0 0 0 0 0 6.5414 4.1411 4.1147 C 0 0 0 0 0 0 7.8366 -3.1769 -0.0894 C 0 0 0 0 0 0 8.4838 -3.2461 0.9591 O 0 0 0 0 0 0 7.0829 -4.3947 -0.5340 C 0 0 0 0 0 0 6.0822 -4.9410 0.2973 C 0 0 0 0 0 0 5.3910 -6.1025 -0.0959 C 0 0 0 0 0 0 5.7114 -6.7342 -1.3134 C 0 0 0 0 0 0 6.7346 -6.2205 -2.1437 C 0 0 0 0 0 0 7.4228 -5.0548 -1.7341 C 0 0 0 0 0 0 7.0807 -6.8885 -3.4153 N 0 3 0 0 0 0 7.9425 -6.3739 -4.1212 O 0 0 0 0 0 0 6.4869 -7.9211 -3.7083 O 0 5 0 0 0 0 6.8147 -3.1760 -3.4259 H 0 0 0 0 0 0 6.5529 -1.5536 -4.0028 H 0 0 0 0 0 0 8.1624 -2.0360 -3.4982 H 0 0 0 0 0 0 6.8356 -0.5554 -1.9140 H 0 0 0 0 0 0 4.6340 -1.3686 -2.0805 H 0 0 0 0 0 0 5.0474 -2.9595 -1.4875 H 0 0 0 0 0 0 5.1292 -1.5623 -0.4087 H 0 0 0 0 0 0 9.1041 -0.5313 -1.5100 H 0 0 0 0 0 0 9.7720 -1.4652 -0.2169 H 0 0 0 0 0 0 8.4932 -1.3610 1.8407 H 0 0 0 0 0 0 7.4755 2.3588 2.1494 H 0 0 0 0 0 0 7.3171 -2.3882 3.6968 H 0 0 0 0 0 0 8.9395 -1.9550 4.2802 H 0 0 0 0 0 0 7.5543 -1.9097 5.3886 H 0 0 0 0 0 0 5.1660 1.8012 6.2701 H 0 0 0 0 0 0 4.7877 3.5122 6.1250 H 0 0 0 0 0 0 4.4818 2.4209 4.7755 H 0 0 0 0 0 0 8.5709 3.3942 5.8355 H 0 0 0 0 0 0 7.2478 4.0978 6.7627 H 0 0 0 0 0 0 7.6107 2.3831 6.9038 H 0 0 0 0 0 0 5.8650 3.9775 3.2748 H 0 0 0 0 0 0 6.1925 5.0265 4.6465 H 0 0 0 0 0 0 7.5254 4.3731 3.7056 H 0 0 0 0 0 0 5.8410 -4.4643 1.2377 H 0 0 0 0 0 0 4.6176 -6.5125 0.5384 H 0 0 0 0 0 0 5.1744 -7.6254 -1.6063 H 0 0 0 0 0 0 8.2238 -4.6650 -2.3465 H 0 0 0 0 0 0 1 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 19 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 18 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 18 52 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 53 1 0 0 0 23 24 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 55 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 56 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC00743799 > -11.8166 > 7.91532e-05 > 1 > ZINC00743799-113 $$$$ ZINC00746549 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.7389 -6.4715 -1.6466 C 0 0 0 0 0 0 -1.1703 -6.0151 -0.3818 N 0 0 0 0 0 0 -0.4697 -7.0550 0.3643 C 0 0 0 0 0 0 -1.0785 -4.6992 -0.0571 C 0 0 0 0 0 0 0.1831 -4.2082 0.3510 C 0 0 0 0 0 0 0.3828 -2.8471 0.6400 C 0 0 0 0 0 0 -0.6865 -1.9335 0.5257 C 0 0 0 0 0 0 -1.9474 -2.4114 0.1227 C 0 0 0 0 0 0 -2.1702 -3.7809 -0.1390 C 0 0 0 0 0 0 -3.5770 -4.1792 -0.5010 C 0 0 0 0 0 0 -4.1040 -3.6881 -1.5013 O 0 0 0 0 0 0 -4.2354 -5.0253 0.3231 N 0 0 0 0 0 0 -3.7841 -5.4969 1.6338 C 0 0 0 0 0 0 -5.0370 -6.0240 2.3348 C 0 0 0 0 0 0 -5.9414 -6.4565 1.1881 C 0 0 0 0 0 0 -5.5988 -5.4820 0.0591 C 0 0 0 0 0 0 -0.5568 -0.5371 0.7545 N 0 0 0 0 0 0 0.3527 0.1161 1.4980 C 0 0 0 0 0 0 1.2389 -0.4357 2.1481 O 0 0 0 0 0 0 0.1341 1.5521 1.4475 C 0 0 0 0 0 0 0.9245 2.3859 2.1536 C 0 0 0 0 0 0 0.8287 3.8555 2.2020 C 0 0 0 0 0 0 -0.1359 4.5837 1.4687 C 0 0 0 0 0 0 -0.1868 5.9897 1.5508 C 0 0 0 0 0 0 0.7230 6.7003 2.3664 C 0 0 0 0 0 0 1.6861 5.9699 3.0985 C 0 0 0 0 0 0 1.7368 4.5644 3.0162 C 0 0 0 0 0 0 0.6681 8.1745 2.4515 N 0 3 0 0 0 0 1.4806 8.7440 3.1733 O 0 0 0 0 0 0 -0.1882 8.7606 1.7965 O 0 5 0 0 0 0 -1.1025 -7.2249 -2.1128 H 0 0 0 0 0 0 -2.7242 -6.9119 -1.4888 H 0 0 0 0 0 0 -1.8418 -5.6488 -2.3563 H 0 0 0 0 0 0 -0.3507 -6.7742 1.4119 H 0 0 0 0 0 0 -1.0243 -7.9939 0.3361 H 0 0 0 0 0 0 0.5204 -7.2320 -0.0580 H 0 0 0 0 0 0 1.0329 -4.8707 0.4162 H 0 0 0 0 0 0 1.3734 -2.5239 0.9227 H 0 0 0 0 0 0 -2.7781 -1.7264 0.0276 H 0 0 0 0 0 0 -3.0680 -6.3065 1.4960 H 0 0 0 0 0 0 -3.3001 -4.7118 2.2168 H 0 0 0 0 0 0 -5.5130 -5.2170 2.8940 H 0 0 0 0 0 0 -4.8218 -6.8327 3.0343 H 0 0 0 0 0 0 -6.9994 -6.4430 1.4527 H 0 0 0 0 0 0 -5.6868 -7.4731 0.8844 H 0 0 0 0 0 0 -6.2705 -4.6220 0.0737 H 0 0 0 0 0 0 -5.6805 -5.9538 -0.9215 H 0 0 0 0 0 0 -1.2721 0.0375 0.3415 H 0 0 0 0 0 0 -0.6642 1.9467 0.8401 H 0 0 0 0 0 0 1.7168 1.9542 2.7523 H 0 0 0 0 0 0 -0.8495 4.0837 0.8328 H 0 0 0 0 0 0 -0.9319 6.5266 0.9813 H 0 0 0 0 0 0 2.3931 6.4894 3.7295 H 0 0 0 0 0 0 2.4836 4.0308 3.5872 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 3 34 1 0 0 0 3 35 1 0 0 0 3 36 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 17 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 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 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 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 > ZINC00746549 > 48.8516 > 6.88891e-05 > 1 > ZINC00746549-114 $$$$ ZINC00759164 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 5.2600 -2.5780 0.0559 C 0 0 0 0 0 0 4.2665 -1.4414 0.3220 C 0 0 0 0 0 0 3.2985 -1.2222 -0.8532 C 0 0 0 0 0 0 2.2724 -0.1217 -0.5874 C 0 0 0 0 0 0 2.4825 1.2138 -0.4552 C 0 0 0 0 0 0 1.3310 2.2006 -0.1544 C 0 0 1 0 0 0 1.5648 2.8957 1.1818 C 0 0 0 0 0 0 1.6184 2.3195 2.4644 C 0 0 0 0 0 0 1.8532 3.1723 3.5667 C 0 0 0 0 0 0 2.0306 4.5657 3.3787 C 0 0 0 0 0 0 1.9741 5.1319 2.0853 C 0 0 0 0 0 0 1.7362 4.2640 1.0072 C 0 0 0 0 0 0 1.6155 4.5694 -0.3479 N 0 0 0 0 0 0 1.3718 3.4639 -1.0606 C 0 0 0 0 0 0 1.2066 3.4367 -2.2773 O 0 0 0 0 0 0 -0.0270 1.4536 -0.1863 C 0 0 0 0 0 0 -0.0892 0.1051 -0.3536 C 0 0 0 0 0 0 1.0270 -0.6776 -0.4590 O 0 0 0 0 0 0 -1.2315 -0.6713 -0.4303 N 0 0 0 0 0 0 -1.3021 2.2541 -0.1922 C 0 0 0 0 0 0 -2.3201 1.9076 -0.7997 O 0 0 0 0 0 0 -1.2225 3.3968 0.5396 O 0 0 0 0 0 0 -2.2765 4.3542 0.6861 C 0 0 0 0 0 0 -3.5034 3.7455 1.3963 C 0 0 0 0 0 0 -1.6672 5.4360 1.5929 C 0 0 0 0 0 0 -2.6489 4.9935 -0.6677 C 0 0 0 0 0 0 3.8305 1.8081 -0.7099 C 0 0 0 0 0 0 4.3617 2.6505 0.0151 O 0 0 0 0 0 0 4.4079 1.3363 -1.8283 O 0 0 0 0 0 0 5.6895 1.8046 -2.2076 C 0 0 0 0 0 0 6.1481 1.0413 -3.4523 C 0 0 0 0 0 0 5.9306 -2.7150 0.9047 H 0 0 0 0 0 0 4.7435 -3.5231 -0.1143 H 0 0 0 0 0 0 5.8735 -2.3678 -0.8208 H 0 0 0 0 0 0 4.8247 -0.5292 0.5323 H 0 0 0 0 0 0 3.6958 -1.6645 1.2247 H 0 0 0 0 0 0 2.7567 -2.1513 -1.0364 H 0 0 0 0 0 0 3.8388 -1.0298 -1.7790 H 0 0 0 0 0 0 1.4850 1.2559 2.6009 H 0 0 0 0 0 0 1.9012 2.7560 4.5626 H 0 0 0 0 0 0 2.2125 5.2013 4.2328 H 0 0 0 0 0 0 2.1071 6.1933 1.9370 H 0 0 0 0 0 0 1.7041 5.4964 -0.7298 H 0 0 0 0 0 0 -2.1027 -0.1964 -0.6472 H 0 0 0 0 0 0 -1.1638 -1.6116 -0.7911 H 0 0 0 0 0 0 -3.2199 3.2708 2.3361 H 0 0 0 0 0 0 -4.2454 4.5110 1.6240 H 0 0 0 0 0 0 -4.0023 2.9935 0.7854 H 0 0 0 0 0 0 -0.7988 5.9008 1.1257 H 0 0 0 0 0 0 -2.3850 6.2271 1.8109 H 0 0 0 0 0 0 -1.3379 5.0158 2.5443 H 0 0 0 0 0 0 -3.1231 4.2810 -1.3426 H 0 0 0 0 0 0 -3.3490 5.8184 -0.5344 H 0 0 0 0 0 0 -1.7669 5.3862 -1.1748 H 0 0 0 0 0 0 5.6457 2.8753 -2.4123 H 0 0 0 0 0 0 6.3984 1.6530 -1.3920 H 0 0 0 0 0 0 5.4559 1.1935 -4.2807 H 0 0 0 0 0 0 7.1339 1.3781 -3.7727 H 0 0 0 0 0 0 6.2066 -0.0292 -3.2545 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 3 37 1 0 0 0 3 38 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 12 2 0 0 0 7 8 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 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 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 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 46 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 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC00759164 > 6_R_14_16_5_7 > 24.0177 > 7.08959e-05 > 1 > 6_R_14_16_5_7 > 6_R_14_16_5_7 > ZINC00759164-115 $$$$ ZINC00759165 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.5985 -2.3385 6.8174 C 0 0 0 0 0 0 5.4814 -1.8799 5.8732 C 0 0 0 0 0 0 4.6207 -0.7602 6.4793 C 0 0 0 0 0 0 3.5019 -0.3215 5.5396 C 0 0 0 0 0 0 2.1794 -0.6186 5.6127 C 0 0 0 0 0 0 1.1588 -0.0602 4.5975 C 0 0 2 0 0 0 0.0853 0.7641 5.2978 C 0 0 0 0 0 0 0.2447 1.9490 6.0400 C 0 0 0 0 0 0 -0.9086 2.5403 6.6038 C 0 0 0 0 0 0 -2.1851 1.9520 6.4228 C 0 0 0 0 0 0 -2.3315 0.7624 5.6743 C 0 0 0 0 0 0 -1.1706 0.1946 5.1248 C 0 0 0 0 0 0 -1.0460 -0.9591 4.3521 N 0 0 0 0 0 0 0.2312 -1.1625 4.0119 C 0 0 0 0 0 0 0.6362 -2.0975 3.3246 O 0 0 0 0 0 0 1.8870 0.7618 3.5073 C 0 0 0 0 0 0 3.2297 0.9839 3.5619 C 0 0 0 0 0 0 4.0077 0.5256 4.5894 O 0 0 0 0 0 0 4.0038 1.6943 2.6621 N 0 0 0 0 0 0 1.0593 1.1960 2.3274 C 0 0 0 0 0 0 -0.1238 1.5294 2.4058 O 0 0 0 0 0 0 1.7528 1.1707 1.1492 O 0 0 0 0 0 0 1.1859 1.4472 -0.1365 C 0 0 0 0 0 0 0.6969 2.9068 -0.2408 C 0 0 0 0 0 0 0.0737 0.4387 -0.4934 C 0 0 0 0 0 0 2.3638 1.2485 -1.1050 C 0 0 0 0 0 0 1.6706 -1.6182 6.6011 C 0 0 0 0 0 0 0.6448 -1.4729 7.2673 O 0 0 0 0 0 0 2.4456 -2.7146 6.6792 O 0 0 0 0 0 0 2.0888 -3.7675 7.5561 C 0 0 0 0 0 0 3.1701 -4.8490 7.4946 C 0 0 0 0 0 0 7.1918 -3.1313 6.3610 H 0 0 0 0 0 0 7.2730 -1.5168 7.0598 H 0 0 0 0 0 0 6.1909 -2.7255 7.7517 H 0 0 0 0 0 0 4.8546 -2.7349 5.6176 H 0 0 0 0 0 0 5.9185 -1.5350 4.9351 H 0 0 0 0 0 0 5.2490 0.1096 6.6756 H 0 0 0 0 0 0 4.2280 -1.0543 7.4525 H 0 0 0 0 0 0 1.2203 2.3934 6.1738 H 0 0 0 0 0 0 -0.8153 3.4503 7.1785 H 0 0 0 0 0 0 -3.0555 2.4179 6.8608 H 0 0 0 0 0 0 -3.3021 0.3109 5.5322 H 0 0 0 0 0 0 -1.8196 -1.5425 4.0803 H 0 0 0 0 0 0 3.6340 1.8451 1.7314 H 0 0 0 0 0 0 5.0094 1.6199 2.7144 H 0 0 0 0 0 0 1.4803 3.6095 0.0439 H 0 0 0 0 0 0 -0.1642 3.0991 0.3992 H 0 0 0 0 0 0 0.3923 3.1470 -1.2597 H 0 0 0 0 0 0 -0.2571 0.5652 -1.5244 H 0 0 0 0 0 0 0.4209 -0.5891 -0.3815 H 0 0 0 0 0 0 -0.8069 0.5562 0.1381 H 0 0 0 0 0 0 3.1835 1.9323 -0.8824 H 0 0 0 0 0 0 2.7585 0.2332 -1.0452 H 0 0 0 0 0 0 2.0632 1.4226 -2.1387 H 0 0 0 0 0 0 1.9929 -3.3882 8.5746 H 0 0 0 0 0 0 1.1217 -4.1797 7.2644 H 0 0 0 0 0 0 4.1393 -4.4502 7.7946 H 0 0 0 0 0 0 2.9278 -5.6786 8.1585 H 0 0 0 0 0 0 3.2684 -5.2454 6.4837 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 3 37 1 0 0 0 3 38 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 12 2 0 0 0 7 8 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 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 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 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 46 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 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC00759165 > 6_S_14_16_5_7 > 23.6608 > 9.47204e-05 > 1 > 6_S_14_16_5_7 > 6_S_14_16_5_7 > ZINC00759165-116 $$$$ ZINC00761799 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 3.5578 4.3273 -0.0925 C 0 0 0 0 0 0 2.7755 3.0521 0.0123 C 0 0 0 0 0 0 3.2281 1.7569 0.0972 C 0 0 0 0 0 0 2.0869 0.8890 0.1068 C 0 0 0 0 0 0 1.8785 -0.5116 0.1508 C 0 0 0 0 0 0 0.5823 -1.0599 0.1595 C 0 0 0 0 0 0 -0.5449 -0.2177 0.1198 C 0 0 0 0 0 0 -0.3697 1.1767 0.0739 C 0 0 0 0 0 0 0.9301 1.7209 0.0698 C 0 0 0 0 0 0 1.3794 3.0371 0.0299 N 0 0 0 0 0 0 0.5186 4.2099 -0.0219 C 0 0 0 0 0 0 0.2240 4.6506 -1.4193 C 0 0 0 0 0 0 0.4126 4.0895 -2.6530 C 0 0 0 0 0 0 -0.0858 5.0248 -3.6014 C 0 0 0 0 0 0 -0.5427 6.0881 -2.8761 C 0 0 0 0 0 0 -0.3607 5.8748 -1.5443 O 0 0 0 0 0 0 0.4309 -2.4123 0.2054 O 0 0 0 0 0 0 4.6282 1.2387 0.1128 C 0 0 0 0 0 0 4.9607 0.3609 -0.6805 O 0 0 0 0 0 0 5.4845 1.7990 1.0112 N 0 0 0 0 0 0 5.0247 2.2633 2.3355 C 0 0 0 0 0 0 5.3522 1.1937 3.3972 C 0 0 0 0 0 0 6.8436 0.8177 3.3892 C 0 0 0 0 0 0 7.3451 0.5060 1.9680 C 0 0 0 0 0 0 6.9600 1.6424 0.9962 C 0 0 1 0 0 0 7.3574 2.5697 1.4116 H 0 0 0 0 0 0 7.6160 1.5336 -0.4057 C 0 0 0 0 0 0 9.1326 1.7837 -0.3983 C 0 0 0 0 0 0 9.6114 1.7976 -1.7264 O 0 0 0 0 0 0 3.1391 4.9842 -0.8557 H 0 0 0 0 0 0 3.5562 4.8641 0.8561 H 0 0 0 0 0 0 4.5952 4.1390 -0.3692 H 0 0 0 0 0 0 2.7336 -1.1717 0.1686 H 0 0 0 0 0 0 -1.5443 -0.6282 0.1214 H 0 0 0 0 0 0 -1.2308 1.8249 0.0331 H 0 0 0 0 0 0 -0.4130 3.9898 0.4991 H 0 0 0 0 0 0 0.9870 5.0210 0.5354 H 0 0 0 0 0 0 0.8580 3.1232 -2.8445 H 0 0 0 0 0 0 -0.1068 4.9312 -4.6776 H 0 0 0 0 0 0 -1.0029 7.0312 -3.1344 H 0 0 0 0 0 0 -0.4662 -2.7045 0.1602 H 0 0 0 0 0 0 5.5211 3.2025 2.5816 H 0 0 0 0 0 0 3.9592 2.4840 2.3841 H 0 0 0 0 0 0 5.0612 1.5454 4.3877 H 0 0 0 0 0 0 4.7546 0.3012 3.2035 H 0 0 0 0 0 0 7.4229 1.6461 3.7992 H 0 0 0 0 0 0 7.0208 -0.0344 4.0466 H 0 0 0 0 0 0 8.4245 0.3607 1.9956 H 0 0 0 0 0 0 6.9179 -0.4358 1.6186 H 0 0 0 0 0 0 7.4308 0.5515 -0.8423 H 0 0 0 0 0 0 7.1514 2.2598 -1.0747 H 0 0 0 0 0 0 9.3657 2.7393 0.0732 H 0 0 0 0 0 0 9.6539 1.0052 0.1592 H 0 0 0 0 0 0 10.5524 1.8927 -1.7184 H 0 0 0 0 0 0 1 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 18 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 17 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 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 41 1 0 0 0 18 19 2 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 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 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 26 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00761799 > 25_S_20_27_24_26 > 35.5095 > 4.78371e-05 > 1 > 25_S_20_27_24_26 > 25_S_20_27_24_26 > ZINC00761799-117 $$$$ ZINC00762352 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -2.2130 -0.6946 0.5926 C 0 0 0 0 0 0 -1.8096 0.5617 1.3052 C 0 0 0 0 0 0 -2.3126 1.0978 2.4641 C 0 0 0 0 0 0 -1.5807 2.2987 2.7530 C 0 0 0 0 0 0 -1.5888 3.2659 3.7905 C 0 0 0 0 0 0 -0.7248 4.3785 3.7576 C 0 0 0 0 0 0 0.1683 4.5493 2.6861 C 0 0 0 0 0 0 0.2080 3.6005 1.6496 C 0 0 0 0 0 0 -0.6521 2.4851 1.6869 C 0 0 0 0 0 0 -0.8133 1.4103 0.8163 N 0 0 0 0 0 0 -0.0588 1.2056 -0.4129 C 0 0 0 0 0 0 -0.8717 1.5896 -1.6384 C 0 0 0 0 0 0 -1.3665 2.9138 -1.7793 C 0 0 0 0 0 0 -2.1283 3.2855 -2.9104 C 0 0 0 0 0 0 -2.3742 2.3052 -3.8841 C 0 0 0 0 0 0 -1.8930 1.0192 -3.7538 C 0 0 0 0 0 0 -1.1336 0.6245 -2.6413 C 0 0 0 0 0 0 -2.2726 0.2805 -4.8268 O 0 0 0 0 0 0 -3.0132 1.1480 -5.6467 C 0 0 0 0 0 0 -3.0712 2.4150 -5.0431 O 0 0 0 0 0 0 -0.7428 5.3021 4.7585 O 0 0 0 0 0 0 -3.3814 0.5549 3.3531 C 0 0 0 0 0 0 -3.3087 -0.6070 3.7481 O 0 0 0 0 0 0 -4.3892 1.4033 3.6985 N 0 0 0 0 0 0 -4.8755 2.4469 2.7731 C 0 0 0 0 0 0 -6.1589 1.9559 2.0733 C 0 0 0 0 0 0 -7.2311 1.5186 3.0859 C 0 0 0 0 0 0 -6.6570 0.5643 4.1480 C 0 0 0 0 0 0 -5.3788 1.1598 4.7769 C 0 0 1 0 0 0 -5.6402 2.1462 5.1633 H 0 0 0 0 0 0 -4.8549 0.3849 6.0146 C 0 0 0 0 0 0 -5.7613 0.5092 7.2497 C 0 0 0 0 0 0 -5.1330 -0.1075 8.3533 O 0 0 0 0 0 0 -1.3596 -1.3575 0.4522 H 0 0 0 0 0 0 -2.9653 -1.2517 1.1509 H 0 0 0 0 0 0 -2.6357 -0.4682 -0.3861 H 0 0 0 0 0 0 -2.2751 3.1366 4.6126 H 0 0 0 0 0 0 0.8272 5.4063 2.6661 H 0 0 0 0 0 0 0.9003 3.7342 0.8339 H 0 0 0 0 0 0 0.2563 0.1632 -0.4660 H 0 0 0 0 0 0 0.8561 1.7970 -0.3873 H 0 0 0 0 0 0 -1.1671 3.6490 -1.0131 H 0 0 0 0 0 0 -2.5112 4.2886 -3.0246 H 0 0 0 0 0 0 -0.7695 -0.3889 -2.5611 H 0 0 0 0 0 0 -4.0234 0.7572 -5.7746 H 0 0 0 0 0 0 -2.5317 1.2295 -6.6219 H 0 0 0 0 0 0 -1.2944 5.0829 5.4931 H 0 0 0 0 0 0 -5.0778 3.3612 3.3322 H 0 0 0 0 0 0 -4.1550 2.7366 2.0090 H 0 0 0 0 0 0 -6.5551 2.7376 1.4240 H 0 0 0 0 0 0 -5.9132 1.1153 1.4221 H 0 0 0 0 0 0 -7.6358 2.4026 3.5807 H 0 0 0 0 0 0 -8.0680 1.0478 2.5686 H 0 0 0 0 0 0 -7.4174 0.3767 4.9055 H 0 0 0 0 0 0 -6.4279 -0.4031 3.6973 H 0 0 0 0 0 0 -4.7323 -0.6737 5.7825 H 0 0 0 0 0 0 -3.8639 0.7585 6.2769 H 0 0 0 0 0 0 -5.9505 1.5566 7.4886 H 0 0 0 0 0 0 -6.7257 0.0312 7.0764 H 0 0 0 0 0 0 -5.7149 -0.0826 9.0987 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 10 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 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 21 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 11 12 1 0 0 0 11 40 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 20 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 21 47 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 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 33 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC00762352 > 29_S_24_31_28_30 > 51.3773 > 5.46528e-05 > 1 > 29_S_24_31_28_30 > 29_S_24_31_28_30 > ZINC00762352-118 $$$$ ZINC00763475 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.0333 -0.9708 0.2991 C 0 0 0 0 0 0 0.1808 -0.1051 0.1332 C 0 0 0 0 0 0 1.5052 -0.4659 0.0649 C 0 0 0 0 0 0 2.2783 0.7183 -0.1651 C 0 0 0 0 0 0 3.6515 1.0141 -0.3488 C 0 0 0 0 0 0 4.0976 2.3367 -0.5303 C 0 0 0 0 0 0 3.1776 3.4023 -0.5343 C 0 0 0 0 0 0 1.8075 3.1387 -0.3592 C 0 0 0 0 0 0 1.3658 1.8127 -0.1814 C 0 0 0 0 0 0 0.0925 1.2827 0.0044 N 0 0 0 0 0 0 -1.1333 2.0648 0.0541 C 0 0 0 0 0 0 -1.4497 2.5206 1.4854 C 0 0 0 0 0 0 -2.7240 3.3389 1.5501 C 0 0 0 0 0 0 -2.6732 4.7433 1.4444 C 0 0 0 0 0 0 -3.8582 5.5031 1.4981 C 0 0 0 0 0 0 -5.1136 4.8649 1.6578 C 0 0 0 0 0 0 -5.1523 3.4604 1.7611 C 0 0 0 0 0 0 -3.9693 2.6989 1.7079 C 0 0 0 0 0 0 -6.3197 5.5278 1.7199 O 0 0 0 0 0 0 -6.3111 6.9442 1.6219 C 0 0 0 0 0 0 5.4279 2.5735 -0.6990 O 0 0 0 0 0 0 2.1247 -1.8185 0.1532 C 0 0 0 0 0 0 2.8082 -2.2618 -0.7698 O 0 0 0 0 0 0 1.8917 -2.5179 1.2871 N 0 0 0 0 0 0 1.4193 -1.9537 2.5543 C 0 0 0 0 0 0 1.9476 -2.8917 3.6385 C 0 0 0 0 0 0 1.9891 -4.2481 2.9487 C 0 0 0 0 0 0 2.2863 -3.9192 1.4764 C 0 0 1 0 0 0 3.3664 -3.9706 1.3244 H 0 0 0 0 0 0 1.6000 -4.8801 0.4790 C 0 0 0 0 0 0 0.1892 -4.7920 0.5794 O 0 0 0 0 0 0 -1.7117 -0.8562 -0.5462 H 0 0 0 0 0 0 -0.7721 -2.0278 0.3557 H 0 0 0 0 0 0 -1.5762 -0.7149 1.2088 H 0 0 0 0 0 0 4.3696 0.2074 -0.3535 H 0 0 0 0 0 0 3.5098 4.4211 -0.6721 H 0 0 0 0 0 0 1.0977 3.9504 -0.3645 H 0 0 0 0 0 0 -1.0278 2.9277 -0.6042 H 0 0 0 0 0 0 -1.9568 1.4785 -0.3528 H 0 0 0 0 0 0 -1.5477 1.6561 2.1431 H 0 0 0 0 0 0 -0.6228 3.1111 1.8826 H 0 0 0 0 0 0 -1.7247 5.2455 1.3210 H 0 0 0 0 0 0 -3.7767 6.5756 1.4140 H 0 0 0 0 0 0 -6.1038 2.9637 1.8825 H 0 0 0 0 0 0 -4.0244 1.6230 1.7877 H 0 0 0 0 0 0 -5.7418 7.3965 2.4351 H 0 0 0 0 0 0 -5.9030 7.2750 0.6659 H 0 0 0 0 0 0 -7.3335 7.3155 1.6895 H 0 0 0 0 0 0 5.6446 3.4802 -0.8513 H 0 0 0 0 0 0 1.7639 -0.9312 2.7179 H 0 0 0 0 0 0 0.3294 -1.9512 2.5583 H 0 0 0 0 0 0 1.3294 -2.8914 4.5369 H 0 0 0 0 0 0 2.9569 -2.5926 3.9255 H 0 0 0 0 0 0 1.0132 -4.7259 3.0464 H 0 0 0 0 0 0 2.7272 -4.9210 3.3858 H 0 0 0 0 0 0 1.9021 -4.6673 -0.5473 H 0 0 0 0 0 0 1.9080 -5.9066 0.6823 H 0 0 0 0 0 0 -0.1948 -5.3629 -0.0699 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 2 0 0 0 3 4 1 0 0 0 3 22 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 21 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 11 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC00763475 > 28_S_24_30_27_29 > 32.2903 > 7.93604e-05 > 1 > 28_S_24_30_27_29 > 28_S_24_30_27_29 > ZINC00763475-119 $$$$ ZINC00774334 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.7708 3.3864 -0.0050 C 0 0 0 0 0 0 -1.4654 3.0119 0.7107 C 0 0 0 0 0 0 -1.4905 3.4103 2.1930 C 0 0 0 0 0 0 -1.2281 1.5769 0.6008 N 0 0 0 0 0 0 -0.4110 0.9899 -0.2856 C 0 0 0 0 0 0 0.1805 1.6014 -1.1694 O 0 0 0 0 0 0 -0.2689 -0.4903 -0.1447 C 0 0 0 0 0 0 -0.2209 -1.4573 -1.1916 C 0 0 0 0 0 0 -0.0200 -2.6615 -0.6629 N 0 0 0 0 0 0 0.0854 -2.4957 0.7257 O 0 0 0 0 0 0 -0.0492 -1.1772 1.0146 C 0 0 0 0 0 0 0.1021 -0.7662 2.4066 C 0 0 0 0 0 0 1.0526 0.2258 2.7251 C 0 0 0 0 0 0 1.2553 0.6489 4.0601 C 0 0 0 0 0 0 0.5092 0.0486 5.0980 C 0 0 0 0 0 0 -0.4445 -0.9474 4.7802 C 0 0 0 0 0 0 -0.6660 -1.3452 3.4452 C 0 0 0 0 0 0 -1.7262 -2.3255 3.1625 N 0 3 0 0 0 0 -1.7993 -3.3079 3.8916 O 0 0 0 0 0 0 -2.5196 -2.0641 2.2642 O 0 5 0 0 0 0 0.7521 0.4900 6.3816 O 0 0 0 0 0 0 0.0862 -0.1515 7.4593 C 0 0 0 0 0 0 2.1568 1.6283 4.4195 O 0 0 0 0 0 0 2.8853 2.2915 3.3964 C 0 0 0 0 0 0 -0.3681 -1.3271 -2.6504 C 0 0 0 0 0 0 -1.2610 -0.3915 -3.2165 C 0 0 0 0 0 0 -1.3922 -0.2722 -4.6144 C 0 0 0 0 0 0 -0.6305 -1.0962 -5.4788 C 0 0 0 0 0 0 0.2545 -2.0338 -4.9129 C 0 0 0 0 0 0 0.3856 -2.1499 -3.5155 C 0 0 0 0 0 0 -0.6941 -1.0485 -6.8539 O 0 0 0 0 0 0 -1.5620 -0.0967 -7.4513 C 0 0 0 0 0 0 -3.6310 2.8763 0.4297 H 0 0 0 0 0 0 -2.9560 4.4595 0.0551 H 0 0 0 0 0 0 -2.7262 3.1243 -1.0631 H 0 0 0 0 0 0 -0.6461 3.5566 0.2352 H 0 0 0 0 0 0 -0.5519 3.1550 2.6873 H 0 0 0 0 0 0 -1.6328 4.4858 2.3050 H 0 0 0 0 0 0 -2.2980 2.9137 2.7321 H 0 0 0 0 0 0 -1.7271 0.9819 1.2431 H 0 0 0 0 0 0 1.6258 0.6507 1.9148 H 0 0 0 0 0 0 -1.0446 -1.4137 5.5466 H 0 0 0 0 0 0 0.4268 0.2817 8.3997 H 0 0 0 0 0 0 -0.9935 -0.0075 7.4033 H 0 0 0 0 0 0 0.3093 -1.2189 7.4892 H 0 0 0 0 0 0 3.5323 1.6000 2.8552 H 0 0 0 0 0 0 2.2202 2.7931 2.6919 H 0 0 0 0 0 0 3.5224 3.0531 3.8459 H 0 0 0 0 0 0 -1.8552 0.2444 -2.5785 H 0 0 0 0 0 0 -2.0850 0.4608 -4.9973 H 0 0 0 0 0 0 0.8399 -2.6706 -5.5599 H 0 0 0 0 0 0 1.0712 -2.8763 -3.1034 H 0 0 0 0 0 0 -1.4909 -0.1764 -8.5360 H 0 0 0 0 0 0 -2.6017 -0.2771 -7.1752 H 0 0 0 0 0 0 -1.2856 0.9223 -7.1769 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 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 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 25 1 0 0 0 9 10 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 41 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 21 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 18 20 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 30 2 0 0 0 25 26 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 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M CHG 2 18 1 20 -1 M END > ZINC00774334 > 2.21792 > 0.000105109 > 1 > ZINC00774334-120 $$$$ ZINC00775483 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.3763 4.6599 -2.2586 C 0 0 0 0 0 0 -0.7797 3.4623 -3.1193 C 0 0 0 0 0 0 -1.6621 2.6540 -2.3570 O 0 0 0 0 0 0 -2.0673 1.4378 -2.8641 C 0 0 0 0 0 0 -1.7760 1.0154 -4.1865 C 0 0 0 0 0 0 -2.2281 -0.2309 -4.6580 C 0 0 0 0 0 0 -2.9825 -1.0674 -3.8181 C 0 0 0 0 0 0 -3.2784 -0.6546 -2.5065 C 0 0 0 0 0 0 -2.8215 0.5873 -2.0154 C 0 0 0 0 0 0 -3.1474 0.9530 -0.6357 C 0 0 0 0 0 0 -2.4080 1.3581 0.4432 C 0 0 0 0 0 0 -3.3346 1.5317 1.5220 C 0 0 0 0 0 0 -4.5543 1.2234 1.0841 N 0 0 0 0 0 0 -4.4460 0.8503 -0.2610 O 0 0 0 0 0 0 -3.2157 1.9175 3.0012 C 0 0 0 0 0 0 -1.7811 2.2349 3.4618 C 0 0 0 0 0 0 -4.0731 3.1702 3.2723 C 0 0 0 0 0 0 -3.7164 0.7442 3.8696 C 0 0 0 0 0 0 -0.9287 1.5754 0.4273 C 0 0 0 0 0 0 -0.4186 2.6268 0.8053 O 0 0 0 0 0 0 -0.2180 0.5558 -0.0609 N 0 0 0 0 0 0 1.1993 0.5680 -0.3741 C 0 0 1 0 0 0 1.5836 1.5905 -0.3812 H 0 0 0 0 0 0 1.9755 -0.2458 0.6812 C 0 0 0 0 0 0 3.4479 -0.4377 0.2875 C 0 0 0 0 0 0 3.5642 -1.0957 -1.0955 C 0 0 0 0 0 0 2.8277 -0.2698 -2.1630 C 0 0 0 0 0 0 1.3542 -0.0215 -1.7936 C 0 0 1 0 0 0 0.9201 0.6730 -2.5151 H 0 0 0 0 0 0 0.6217 -1.2356 -1.8816 O 0 0 0 0 0 0 -1.2512 5.2396 -1.9637 H 0 0 0 0 0 0 0.1254 4.3325 -1.3472 H 0 0 0 0 0 0 0.3015 5.3219 -2.7969 H 0 0 0 0 0 0 0.1120 2.9008 -3.4014 H 0 0 0 0 0 0 -1.2725 3.8083 -4.0289 H 0 0 0 0 0 0 -1.2150 1.6374 -4.8666 H 0 0 0 0 0 0 -2.0062 -0.5397 -5.6694 H 0 0 0 0 0 0 -3.3396 -2.0218 -4.1783 H 0 0 0 0 0 0 -3.8610 -1.2983 -1.8626 H 0 0 0 0 0 0 -1.3982 3.1353 2.9835 H 0 0 0 0 0 0 -1.7431 2.4229 4.5348 H 0 0 0 0 0 0 -1.0959 1.4121 3.2578 H 0 0 0 0 0 0 -5.1256 2.9920 3.0482 H 0 0 0 0 0 0 -4.0116 3.4829 4.3147 H 0 0 0 0 0 0 -3.7477 4.0077 2.6539 H 0 0 0 0 0 0 -3.1331 -0.1582 3.6841 H 0 0 0 0 0 0 -3.6480 0.9716 4.9335 H 0 0 0 0 0 0 -4.7596 0.5054 3.6588 H 0 0 0 0 0 0 -0.6951 -0.2692 -0.3968 H 0 0 0 0 0 0 1.9112 0.2486 1.6513 H 0 0 0 0 0 0 1.5114 -1.2258 0.8035 H 0 0 0 0 0 0 3.9532 -1.0508 1.0348 H 0 0 0 0 0 0 3.9569 0.5272 0.2844 H 0 0 0 0 0 0 3.1472 -2.1033 -1.0579 H 0 0 0 0 0 0 4.6141 -1.2066 -1.3684 H 0 0 0 0 0 0 2.9022 -0.7585 -3.1349 H 0 0 0 0 0 0 3.3301 0.6926 -2.2707 H 0 0 0 0 0 0 0.6350 -1.5331 -2.7789 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 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 15 17 1 0 0 0 15 18 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 49 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 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 58 1 0 0 0 M END > ZINC00775483 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > -9.63179 > 0.000103654 > 1 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > 22_S_21_28_24_23 > 28_R_30_22_27_29 > ZINC00775483-121 $$$$ ZINC00775629 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 -4.6589 -2.1496 8.3773 C 0 0 0 0 0 0 -3.7726 -0.9040 8.5305 C 0 0 0 0 0 0 -3.6184 -0.0634 7.2407 C 0 0 1 0 0 0 -3.2307 -0.7244 6.4644 H 0 0 0 0 0 0 -4.9900 0.4635 6.7602 C 0 0 0 0 0 0 -2.6019 1.1012 7.4205 C 0 0 1 0 0 0 -2.9871 1.7395 8.2190 H 0 0 0 0 0 0 -1.1707 0.6845 7.8204 C 0 0 0 0 0 0 -0.6597 -0.2751 6.9129 O 0 0 0 0 0 0 -2.5026 1.8940 6.2006 N 0 0 0 0 0 0 -2.4194 3.2265 6.1466 C 0 0 0 0 0 0 -2.4260 3.9405 7.1463 O 0 0 0 0 0 0 -2.2907 3.8142 4.7801 C 0 0 0 0 0 0 -1.2918 3.5276 3.8933 C 0 0 0 0 0 0 -1.4128 4.3395 2.8152 O 0 0 0 0 0 0 -2.5300 5.1640 3.0039 N 0 0 0 0 0 0 -3.0832 4.8372 4.1707 C 0 0 0 0 0 0 -4.3547 5.5874 4.5796 C 0 0 0 0 0 0 -3.9943 7.0462 4.9147 C 0 0 0 0 0 0 -5.3685 5.5540 3.4142 C 0 0 0 0 0 0 -5.0755 4.9722 5.7964 C 0 0 0 0 0 0 -0.1687 2.5978 3.9145 C 0 0 0 0 0 0 1.1398 3.1099 4.0347 C 0 0 0 0 0 0 2.2486 2.2452 4.0735 C 0 0 0 0 0 0 2.0515 0.8558 3.9912 C 0 0 0 0 0 0 0.7499 0.3348 3.8648 C 0 0 0 0 0 0 -0.3738 1.1994 3.8200 C 0 0 0 0 0 0 -1.6747 0.7526 3.6906 O 0 0 0 0 0 0 -1.9031 -0.6389 3.5200 C 0 0 0 0 0 0 -3.3991 -0.8518 3.2842 C 0 0 0 0 0 0 -5.7035 -1.8894 8.2084 H 0 0 0 0 0 0 -4.3252 -2.7722 7.5467 H 0 0 0 0 0 0 -4.6234 -2.7593 9.2805 H 0 0 0 0 0 0 -2.7928 -1.2526 8.8550 H 0 0 0 0 0 0 -4.1559 -0.2803 9.3392 H 0 0 0 0 0 0 -5.4480 1.1094 7.5097 H 0 0 0 0 0 0 -4.9106 1.0397 5.8387 H 0 0 0 0 0 0 -5.6845 -0.3482 6.5487 H 0 0 0 0 0 0 -0.5124 1.5552 7.8352 H 0 0 0 0 0 0 -1.1492 0.2754 8.8306 H 0 0 0 0 0 0 0.2702 -0.3604 7.0617 H 0 0 0 0 0 0 -2.3896 1.3752 5.3378 H 0 0 0 0 0 0 -3.5422 7.5497 4.0591 H 0 0 0 0 0 0 -4.8726 7.6209 5.2084 H 0 0 0 0 0 0 -3.2765 7.0920 5.7348 H 0 0 0 0 0 0 -5.6183 4.5286 3.1398 H 0 0 0 0 0 0 -6.2964 6.0653 3.6706 H 0 0 0 0 0 0 -4.9740 6.0415 2.5217 H 0 0 0 0 0 0 -4.5151 5.1133 6.7179 H 0 0 0 0 0 0 -6.0423 5.4470 5.9641 H 0 0 0 0 0 0 -5.2572 3.9056 5.6610 H 0 0 0 0 0 0 1.2882 4.1785 4.0990 H 0 0 0 0 0 0 3.2470 2.6486 4.1656 H 0 0 0 0 0 0 2.8999 0.1875 4.0207 H 0 0 0 0 0 0 0.6394 -0.7370 3.8076 H 0 0 0 0 0 0 -1.5859 -1.1882 4.4077 H 0 0 0 0 0 0 -1.3450 -1.0183 2.6626 H 0 0 0 0 0 0 -3.9861 -0.4883 4.1263 H 0 0 0 0 0 0 -3.7316 -0.3214 2.3916 H 0 0 0 0 0 0 -3.6259 -1.9094 3.1504 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 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 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 22 1 0 0 0 15 16 1 0 0 0 16 17 2 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 19 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 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 M END > ZINC00775629 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > -8.32673 > 6.50869e-05 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > ZINC00775629-122 $$$$ ZINC00775637 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -4.4982 1.0187 11.4187 C 0 0 0 0 0 0 -3.2395 1.0321 10.5398 C 0 0 0 0 0 0 -3.5397 1.3161 9.0596 C 0 0 1 0 0 0 -4.0867 2.2577 8.9789 H 0 0 0 0 0 0 -2.2683 1.4053 8.2023 C 0 0 0 0 0 0 -2.6604 1.5000 6.8076 N 0 0 0 0 0 0 -1.9378 2.0697 5.8413 C 0 0 0 0 0 0 -0.8149 2.5298 6.0253 O 0 0 0 0 0 0 -2.5598 2.0443 4.4868 C 0 0 0 0 0 0 -1.9876 1.5059 3.3675 C 0 0 0 0 0 0 -2.8774 1.6017 2.3459 O 0 0 0 0 0 0 -4.0334 2.2443 2.8106 N 0 0 0 0 0 0 -3.8134 2.5944 4.0740 C 0 0 0 0 0 0 -4.9026 3.3847 4.8064 C 0 0 0 0 0 0 -5.5909 4.3717 3.8343 C 0 0 0 0 0 0 -5.9508 2.4062 5.3646 C 0 0 0 0 0 0 -4.3418 4.2527 5.9539 C 0 0 0 0 0 0 -0.7203 0.8210 3.1088 C 0 0 0 0 0 0 -0.2923 -0.2044 3.9815 C 0 0 0 0 0 0 0.9135 -0.8918 3.7544 C 0 0 0 0 0 0 1.7057 -0.5586 2.6432 C 0 0 0 0 0 0 1.2921 0.4598 1.7647 C 0 0 0 0 0 0 0.0778 1.1596 1.9864 C 0 0 0 0 0 0 -0.3671 2.1767 1.1663 O 0 0 0 0 0 0 0.3741 2.4942 -0.0013 C 0 0 0 0 0 0 -0.3677 3.6058 -0.7450 C 0 0 0 0 0 0 -4.3605 0.2879 8.5334 O 0 0 0 0 0 0 -5.0298 1.9689 11.3596 H 0 0 0 0 0 0 -5.1901 0.2330 11.1134 H 0 0 0 0 0 0 -4.2425 0.8457 12.4642 H 0 0 0 0 0 0 -2.7107 0.0838 10.6443 H 0 0 0 0 0 0 -2.5605 1.7981 10.9177 H 0 0 0 0 0 0 -1.6373 0.5250 8.3321 H 0 0 0 0 0 0 -1.6743 2.2726 8.4988 H 0 0 0 0 0 0 -3.5688 1.1113 6.5931 H 0 0 0 0 0 0 -6.0896 3.8521 3.0150 H 0 0 0 0 0 0 -6.3509 4.9713 4.3352 H 0 0 0 0 0 0 -4.8671 5.0564 3.3904 H 0 0 0 0 0 0 -5.5089 1.7095 6.0772 H 0 0 0 0 0 0 -6.7573 2.9319 5.8760 H 0 0 0 0 0 0 -6.3982 1.8139 4.5651 H 0 0 0 0 0 0 -3.5126 4.8732 5.6107 H 0 0 0 0 0 0 -5.1052 4.9219 6.3514 H 0 0 0 0 0 0 -3.9959 3.6691 6.8015 H 0 0 0 0 0 0 -0.8987 -0.4684 4.8348 H 0 0 0 0 0 0 1.2290 -1.6722 4.4318 H 0 0 0 0 0 0 2.6338 -1.0819 2.4643 H 0 0 0 0 0 0 1.9312 0.6892 0.9266 H 0 0 0 0 0 0 0.4655 1.6189 -0.6462 H 0 0 0 0 0 0 1.3761 2.8347 0.2638 H 0 0 0 0 0 0 -1.3721 3.2840 -1.0216 H 0 0 0 0 0 0 -0.4630 4.4946 -0.1209 H 0 0 0 0 0 0 0.1592 3.8880 -1.6563 H 0 0 0 0 0 0 -3.9629 -0.5482 8.7280 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 27 1 0 0 0 5 6 1 0 0 0 5 33 1 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 9 1 0 0 0 9 13 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 2 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 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 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC00775637 > 3_S_27_5_2_4 > -14.6269 > 9.57485e-05 > 1 > 3_S_27_5_2_4 > 3_S_27_5_2_4 > ZINC00775637-123 $$$$ ZINC00775670 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -2.2909 3.0953 -1.2137 C 0 0 0 0 0 0 -2.2573 2.8770 0.3056 C 0 0 0 0 0 0 -3.1271 1.6966 0.7669 C 0 0 1 0 0 0 -2.8249 0.7977 0.2260 H 0 0 0 0 0 0 -3.0001 1.4196 2.2777 C 0 0 0 0 0 0 -4.1626 0.6742 2.7244 N 0 0 0 0 0 0 -4.5059 0.4988 4.0021 C 0 0 0 0 0 0 -3.7436 0.7216 4.9376 O 0 0 0 0 0 0 -5.9383 0.1340 4.2160 C 0 0 0 0 0 0 -6.9936 0.8461 3.7196 C 0 0 0 0 0 0 -8.1485 0.2424 4.0876 O 0 0 0 0 0 0 -7.8296 -0.8749 4.8722 N 0 0 0 0 0 0 -6.5018 -0.9502 4.9609 C 0 0 0 0 0 0 -5.9225 -2.1313 5.7454 C 0 0 0 0 0 0 -6.4188 -2.0680 7.2038 C 0 0 0 0 0 0 -6.3877 -3.4490 5.0916 C 0 0 0 0 0 0 -4.3833 -2.1631 5.7826 C 0 0 0 0 0 0 -7.0678 2.0494 2.8955 C 0 0 0 0 0 0 -6.2785 3.1809 3.1973 C 0 0 0 0 0 0 -6.2765 4.3032 2.3479 C 0 0 0 0 0 0 -7.0762 4.3145 1.1859 C 0 0 0 0 0 0 -7.8952 3.2017 0.9011 C 0 0 0 0 0 0 -7.8934 2.0801 1.7534 C 0 0 0 0 0 0 -7.0506 5.5057 0.2390 C 0 0 0 0 0 0 -7.4919 6.7992 0.9401 C 0 0 0 0 0 0 -5.6723 5.6558 -0.4225 C 0 0 0 0 0 0 -4.4845 1.9448 0.4318 O 0 0 0 0 0 0 -1.9540 2.2061 -1.7470 H 0 0 0 0 0 0 -1.6439 3.9232 -1.5038 H 0 0 0 0 0 0 -3.2988 3.3266 -1.5599 H 0 0 0 0 0 0 -1.2248 2.6999 0.6102 H 0 0 0 0 0 0 -2.5692 3.7925 0.8101 H 0 0 0 0 0 0 -2.0838 0.8714 2.5031 H 0 0 0 0 0 0 -2.9552 2.3585 2.8335 H 0 0 0 0 0 0 -4.8472 0.5026 1.9985 H 0 0 0 0 0 0 -7.5069 -2.1206 7.2594 H 0 0 0 0 0 0 -6.0234 -2.8905 7.8000 H 0 0 0 0 0 0 -6.1148 -1.1354 7.6808 H 0 0 0 0 0 0 -6.0597 -3.5102 4.0535 H 0 0 0 0 0 0 -5.9952 -4.3201 5.6164 H 0 0 0 0 0 0 -7.4751 -3.5353 5.0938 H 0 0 0 0 0 0 -3.9787 -1.3104 6.3264 H 0 0 0 0 0 0 -4.0190 -3.0532 6.2960 H 0 0 0 0 0 0 -3.9519 -2.1737 4.7817 H 0 0 0 0 0 0 -5.6534 3.1797 4.0794 H 0 0 0 0 0 0 -5.6533 5.1521 2.5898 H 0 0 0 0 0 0 -8.5189 3.1930 0.0186 H 0 0 0 0 0 0 -8.5075 1.2233 1.5139 H 0 0 0 0 0 0 -7.7708 5.3123 -0.5577 H 0 0 0 0 0 0 -7.5303 7.6324 0.2380 H 0 0 0 0 0 0 -8.4876 6.6875 1.3709 H 0 0 0 0 0 0 -6.8122 7.0784 1.7452 H 0 0 0 0 0 0 -5.3971 4.7463 -0.9582 H 0 0 0 0 0 0 -5.6695 6.4739 -1.1431 H 0 0 0 0 0 0 -4.8911 5.8583 0.3104 H 0 0 0 0 0 0 -4.7969 2.7070 0.9029 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 27 1 0 0 0 5 6 1 0 0 0 5 33 1 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 9 1 0 0 0 9 13 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 2 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 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 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 M END > ZINC00775670 > 3_S_27_5_2_4 > -28.1566 > 8.86209e-05 > 1 > 3_S_27_5_2_4 > 3_S_27_5_2_4 > ZINC00775670-124 $$$$ ZINC00775700 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 1.3895 -1.0069 0.0737 C 0 0 0 0 0 0 0.5940 -0.0467 0.9695 C 0 0 0 0 0 0 1.0797 -0.0388 2.4276 C 0 0 1 0 0 0 2.1461 0.1958 2.4503 H 0 0 0 0 0 0 0.3253 0.9776 3.2972 C 0 0 0 0 0 0 0.7534 0.8216 4.6754 N 0 0 0 0 0 0 0.3694 1.6085 5.6807 C 0 0 0 0 0 0 -0.3564 2.5881 5.5329 O 0 0 0 0 0 0 0.9285 1.2566 7.0160 C 0 0 0 0 0 0 1.8082 2.0280 7.7173 C 0 0 0 0 0 0 2.1598 1.3726 8.8499 O 0 0 0 0 0 0 1.4759 0.1504 8.8861 N 0 0 0 0 0 0 0.6968 0.0891 7.8088 C 0 0 0 0 0 0 -0.1922 -1.1471 7.6465 C 0 0 0 0 0 0 0.6914 -2.3617 7.3079 C 0 0 0 0 0 0 -0.9592 -1.4083 8.9616 C 0 0 0 0 0 0 -1.2606 -0.9985 6.5437 C 0 0 0 0 0 0 2.4142 3.3319 7.4750 C 0 0 0 0 0 0 1.5796 4.4552 7.3067 C 0 0 0 0 0 0 2.1173 5.7493 7.1094 C 0 0 0 0 0 0 3.5189 5.9231 7.1018 C 0 0 0 0 0 0 4.3579 4.7950 7.2641 C 0 0 0 0 0 0 3.8188 3.5022 7.4334 C 0 0 0 0 0 0 4.7381 2.3566 7.5371 N 0 3 0 0 0 0 5.7349 2.4936 8.2380 O 0 0 0 0 0 0 4.4972 1.3584 6.8657 O 0 5 0 0 0 0 3.9919 7.2061 6.9208 O 0 0 0 0 0 0 5.3933 7.4278 6.9723 C 0 0 0 0 0 0 1.3420 6.8755 6.9301 O 0 0 0 0 0 0 -0.0619 6.7127 6.7878 C 0 0 0 0 0 0 0.8995 -1.3243 2.9941 O 0 0 0 0 0 0 1.2931 -2.0396 0.4105 H 0 0 0 0 0 0 2.4509 -0.7570 0.0737 H 0 0 0 0 0 0 1.0376 -0.9614 -0.9571 H 0 0 0 0 0 0 0.6810 0.9612 0.5607 H 0 0 0 0 0 0 -0.4662 -0.2989 0.9241 H 0 0 0 0 0 0 0.5271 1.9956 2.9580 H 0 0 0 0 0 0 -0.7539 0.8266 3.2366 H 0 0 0 0 0 0 1.3527 0.0272 4.8568 H 0 0 0 0 0 0 1.4264 -2.5470 8.0926 H 0 0 0 0 0 0 0.0999 -3.2700 7.1924 H 0 0 0 0 0 0 1.2419 -2.2034 6.3797 H 0 0 0 0 0 0 -1.5713 -0.5489 9.2378 H 0 0 0 0 0 0 -1.6177 -2.2732 8.8815 H 0 0 0 0 0 0 -0.2806 -1.6030 9.7933 H 0 0 0 0 0 0 -0.8268 -0.9852 5.5471 H 0 0 0 0 0 0 -1.9551 -1.8389 6.5536 H 0 0 0 0 0 0 -1.8508 -0.0908 6.6771 H 0 0 0 0 0 0 0.5125 4.2950 7.3406 H 0 0 0 0 0 0 5.4327 4.8891 7.2455 H 0 0 0 0 0 0 5.9099 6.9024 6.1681 H 0 0 0 0 0 0 5.5923 8.4924 6.8500 H 0 0 0 0 0 0 5.8114 7.1233 7.9328 H 0 0 0 0 0 0 -0.3067 6.0435 5.9614 H 0 0 0 0 0 0 -0.5136 6.3346 7.7057 H 0 0 0 0 0 0 -0.5154 7.6802 6.5731 H 0 0 0 0 0 0 0.0044 -1.5952 2.8539 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 3 5 1 0 0 0 3 31 1 0 0 0 5 6 1 0 0 0 5 37 1 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 9 1 0 0 0 9 13 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 2 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 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC00775700 > 3_S_31_5_2_4 > -28.7479 > 5.03972e-05 > 1 > 3_S_31_5_2_4 > 3_S_31_5_2_4 > ZINC00775700-125 $$$$ ZINC00775784 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -3.8582 -1.2480 -0.2113 C 0 0 0 0 0 0 -2.3272 -1.1461 -0.1304 C 0 0 0 0 0 0 -1.7737 0.2967 -0.2099 C 0 0 1 0 0 0 -2.1618 0.7455 -1.1248 H 0 0 0 0 0 0 -2.2879 1.1524 0.9704 C 0 0 0 0 0 0 -0.2186 0.3161 -0.2920 C 0 0 1 0 0 0 0.1551 -0.2142 0.5869 H 0 0 0 0 0 0 0.3883 -0.3656 -1.5369 C 0 0 0 0 0 0 -0.1500 0.1961 -2.7209 O 0 0 0 0 0 0 0.2867 1.6828 -0.2528 N 0 0 0 0 0 0 1.3786 2.0913 0.3985 C 0 0 0 0 0 0 2.0919 1.3349 1.0539 O 0 0 0 0 0 0 1.6933 3.5472 0.2942 C 0 0 0 0 0 0 1.8568 4.2467 -0.8688 C 0 0 0 0 0 0 2.3100 5.4894 -0.5704 O 0 0 0 0 0 0 2.4382 5.5967 0.8209 N 0 0 0 0 0 0 2.0249 4.4481 1.3522 C 0 0 0 0 0 0 2.0583 4.2926 2.8750 C 0 0 0 0 0 0 3.4503 3.7953 3.2990 C 0 0 0 0 0 0 1.7688 5.6480 3.5623 C 0 0 0 0 0 0 0.9754 3.3206 3.3934 C 0 0 0 0 0 0 1.7089 3.9110 -2.2812 C 0 0 0 0 0 0 2.8620 3.8809 -3.0930 C 0 0 0 0 0 0 2.7728 3.5583 -4.4591 C 0 0 0 0 0 0 1.5199 3.2652 -5.0243 C 0 0 0 0 0 0 0.3614 3.2995 -4.2258 C 0 0 0 0 0 0 0.4411 3.6251 -2.8472 C 0 0 0 0 0 0 -0.6610 3.6816 -2.0164 O 0 0 0 0 0 0 -1.9380 3.3856 -2.5647 C 0 0 0 0 0 0 -4.2426 -0.7342 -1.0929 H 0 0 0 0 0 0 -4.1702 -2.2907 -0.2764 H 0 0 0 0 0 0 -4.3435 -0.8242 0.6674 H 0 0 0 0 0 0 -1.9284 -1.7342 -0.9559 H 0 0 0 0 0 0 -1.9771 -1.6300 0.7824 H 0 0 0 0 0 0 -1.9306 0.7634 1.9243 H 0 0 0 0 0 0 -1.9631 2.1902 0.8962 H 0 0 0 0 0 0 -3.3756 1.1821 1.0081 H 0 0 0 0 0 0 1.4734 -0.2461 -1.5417 H 0 0 0 0 0 0 0.2054 -1.4400 -1.5281 H 0 0 0 0 0 0 0.3768 -0.0882 -3.4531 H 0 0 0 0 0 0 -0.1966 2.3553 -0.8367 H 0 0 0 0 0 0 4.2285 4.4919 2.9847 H 0 0 0 0 0 0 3.5242 3.6788 4.3801 H 0 0 0 0 0 0 3.6759 2.8295 2.8450 H 0 0 0 0 0 0 0.8029 6.0490 3.2527 H 0 0 0 0 0 0 1.7576 5.5566 4.6484 H 0 0 0 0 0 0 2.5246 6.3953 3.3169 H 0 0 0 0 0 0 1.1751 2.2848 3.1330 H 0 0 0 0 0 0 0.9145 3.3419 4.4816 H 0 0 0 0 0 0 -0.0099 3.5815 3.0054 H 0 0 0 0 0 0 3.8243 4.1090 -2.6568 H 0 0 0 0 0 0 3.6638 3.5387 -5.0704 H 0 0 0 0 0 0 1.4452 3.0184 -6.0736 H 0 0 0 0 0 0 -0.5810 3.0700 -4.6984 H 0 0 0 0 0 0 -2.6892 3.4464 -1.7773 H 0 0 0 0 0 0 -2.2133 4.1011 -3.3405 H 0 0 0 0 0 0 -1.9750 2.3755 -2.9745 H 0 0 0 0 0 0 1 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 1 0 0 0 6 8 1 0 0 0 6 10 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 8 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 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 22 1 0 0 0 15 16 1 0 0 0 16 17 2 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 19 42 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 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC00775784 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > -5.66687 > 0.000136628 > 1 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > 3_R_6_2_5_4 > 6_S_10_8_3_7 > ZINC00775784-126 $$$$ ZINC00775834 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 -5.2740 -3.4512 0.5345 C 0 0 0 0 0 0 -4.7119 -2.8161 -0.7460 C 0 0 0 0 0 0 -5.7854 -2.0255 -1.5091 C 0 0 0 0 0 0 -3.4940 -1.9512 -0.4542 C 0 0 0 0 0 0 -2.2443 -2.2716 -1.0243 C 0 0 0 0 0 0 -1.1211 -1.4585 -0.7763 C 0 0 0 0 0 0 -1.2297 -0.3095 0.0345 C 0 0 0 0 0 0 -2.4763 -0.0084 0.6250 C 0 0 0 0 0 0 -3.6007 -0.8195 0.3813 C 0 0 0 0 0 0 -0.0694 0.5525 0.2421 C 0 0 0 0 0 0 0.1022 1.9091 0.2450 C 0 0 0 0 0 0 1.4907 2.1362 0.5131 C 0 0 0 0 0 0 2.0942 0.9553 0.6374 N 0 0 0 0 0 0 1.1277 -0.0428 0.4605 O 0 0 0 0 0 0 2.3793 3.3801 0.6234 C 0 0 0 0 0 0 3.0468 3.4089 2.0132 C 0 0 0 0 0 0 3.4618 3.3259 -0.4748 C 0 0 0 0 0 0 1.6255 4.7114 0.4479 C 0 0 0 0 0 0 -0.9866 2.9065 0.0178 C 0 0 0 0 0 0 -1.2505 3.7785 0.8399 O 0 0 0 0 0 0 -1.6725 2.7460 -1.1181 N 0 0 0 0 0 0 -2.8419 3.5316 -1.4881 C 0 0 0 0 0 0 -3.5739 2.9431 -2.7199 C 0 0 0 0 0 0 -2.6252 2.9374 -3.9389 C 0 0 0 0 0 0 -4.0331 1.4981 -2.4203 C 0 0 0 0 0 0 -4.8059 3.8335 -3.0164 C 0 0 0 0 0 0 -5.5280 3.3642 -4.1396 O 0 0 0 0 0 0 -5.6319 -2.6984 1.2370 H 0 0 0 0 0 0 -6.1086 -4.1156 0.3097 H 0 0 0 0 0 0 -4.5113 -4.0423 1.0425 H 0 0 0 0 0 0 -4.3919 -3.6328 -1.3951 H 0 0 0 0 0 0 -5.3831 -1.6191 -2.4378 H 0 0 0 0 0 0 -6.6324 -2.6611 -1.7682 H 0 0 0 0 0 0 -6.1665 -1.1901 -0.9215 H 0 0 0 0 0 0 -2.1399 -3.1390 -1.6600 H 0 0 0 0 0 0 -0.1699 -1.7096 -1.2241 H 0 0 0 0 0 0 -2.5764 0.8569 1.2646 H 0 0 0 0 0 0 -4.5480 -0.5631 0.8328 H 0 0 0 0 0 0 3.6688 2.5281 2.1777 H 0 0 0 0 0 0 3.6851 4.2839 2.1356 H 0 0 0 0 0 0 2.2985 3.4297 2.8065 H 0 0 0 0 0 0 3.0132 3.2909 -1.4680 H 0 0 0 0 0 0 4.1184 4.1953 -0.4370 H 0 0 0 0 0 0 4.0930 2.4422 -0.3725 H 0 0 0 0 0 0 0.9134 4.8771 1.2553 H 0 0 0 0 0 0 2.3111 5.5588 0.4687 H 0 0 0 0 0 0 1.0929 4.7565 -0.5019 H 0 0 0 0 0 0 -1.4094 1.9965 -1.7386 H 0 0 0 0 0 0 -3.5227 3.5765 -0.6351 H 0 0 0 0 0 0 -2.5242 4.5575 -1.6830 H 0 0 0 0 0 0 -1.7474 2.3128 -3.7764 H 0 0 0 0 0 0 -3.1255 2.5528 -4.8285 H 0 0 0 0 0 0 -2.2763 3.9433 -4.1737 H 0 0 0 0 0 0 -4.6846 1.4608 -1.5470 H 0 0 0 0 0 0 -4.5898 1.0748 -3.2570 H 0 0 0 0 0 0 -3.1949 0.8278 -2.2314 H 0 0 0 0 0 0 -5.4760 3.8581 -2.1553 H 0 0 0 0 0 0 -4.4974 4.8634 -3.2046 H 0 0 0 0 0 0 -6.2718 3.9294 -4.2873 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 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 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 15 17 1 0 0 0 15 18 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 27 59 1 0 0 0 M END > ZINC00775834 > -16.7382 > 8.40464e-05 > 1 > ZINC00775834-127 $$$$ ZINC00775851 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 -2.5096 3.6743 3.5669 C 0 0 0 0 0 0 -2.0973 2.3069 2.9840 C 0 0 0 0 0 0 -3.0628 1.2129 3.4810 C 0 0 0 0 0 0 -0.6982 1.9797 3.5397 C 0 0 0 0 0 0 -2.1532 2.3753 1.4559 C 0 0 0 0 0 0 -1.1878 2.2122 0.4138 C 0 0 0 0 0 0 -1.8496 2.4309 -0.7569 C 0 0 0 0 0 0 -3.1416 2.7295 -0.4905 O 0 0 0 0 0 0 -3.3232 2.6856 0.8984 N 0 0 0 0 0 0 -1.4342 2.3890 -2.1509 C 0 0 0 0 0 0 -1.2831 1.1375 -2.7794 C 0 0 0 0 0 0 -0.8978 1.0434 -4.1384 C 0 0 0 0 0 0 -0.6679 2.2253 -4.8778 C 0 0 0 0 0 0 -0.8113 3.4816 -4.2419 C 0 0 0 0 0 0 -1.1751 3.5710 -2.8825 C 0 0 0 0 0 0 -1.2377 4.8952 -2.2443 N 0 3 0 0 0 0 -1.7840 5.7994 -2.8648 O 0 0 0 0 0 0 -0.6777 5.0365 -1.1606 O 0 5 0 0 0 0 -0.2993 2.0770 -6.1985 O 0 0 0 0 0 0 -0.0720 3.2424 -6.9770 C 0 0 0 0 0 0 -0.7315 -0.1538 -4.8021 O 0 0 0 0 0 0 -0.9222 -1.3624 -4.0816 C 0 0 0 0 0 0 0.2561 1.8581 0.5151 C 0 0 0 0 0 0 0.6194 0.7680 0.9463 O 0 0 0 0 0 0 1.1001 2.7926 0.0673 N 0 0 0 0 0 0 2.5469 2.6216 0.0108 C 0 0 0 0 0 0 3.2334 3.6835 -0.8829 C 0 0 0 0 0 0 2.6913 3.5829 -2.3258 C 0 0 0 0 0 0 2.9579 5.0974 -0.3251 C 0 0 0 0 0 0 4.7570 3.4051 -0.8765 C 0 0 0 0 0 0 5.4576 4.3387 -1.6767 O 0 0 0 0 0 0 -3.5249 3.9450 3.2742 H 0 0 0 0 0 0 -2.4783 3.6741 4.6566 H 0 0 0 0 0 0 -1.8489 4.4675 3.2152 H 0 0 0 0 0 0 -2.7973 0.2388 3.0687 H 0 0 0 0 0 0 -3.0502 1.1283 4.5678 H 0 0 0 0 0 0 -4.0913 1.4217 3.1836 H 0 0 0 0 0 0 0.0486 2.7026 3.2111 H 0 0 0 0 0 0 -0.6940 1.9909 4.6299 H 0 0 0 0 0 0 -0.3708 0.9843 3.2416 H 0 0 0 0 0 0 -1.4765 0.2548 -2.1885 H 0 0 0 0 0 0 -0.6266 4.4034 -4.7718 H 0 0 0 0 0 0 -0.9674 3.8624 -7.0393 H 0 0 0 0 0 0 0.7529 3.8342 -6.5779 H 0 0 0 0 0 0 0.1955 2.9487 -7.9920 H 0 0 0 0 0 0 -0.2293 -1.4414 -3.2427 H 0 0 0 0 0 0 -1.9462 -1.4520 -3.7165 H 0 0 0 0 0 0 -0.7345 -2.2078 -4.7435 H 0 0 0 0 0 0 0.7233 3.6815 -0.2342 H 0 0 0 0 0 0 2.9383 2.6667 1.0287 H 0 0 0 0 0 0 2.7761 1.6205 -0.3616 H 0 0 0 0 0 0 1.6255 3.7937 -2.3762 H 0 0 0 0 0 0 3.1857 4.2952 -2.9873 H 0 0 0 0 0 0 2.8512 2.5879 -2.7421 H 0 0 0 0 0 0 3.3254 5.1985 0.6964 H 0 0 0 0 0 0 3.4528 5.8632 -0.9236 H 0 0 0 0 0 0 1.8964 5.3418 -0.3184 H 0 0 0 0 0 0 5.1505 3.4509 0.1405 H 0 0 0 0 0 0 4.9643 2.4004 -1.2492 H 0 0 0 0 0 0 6.3814 4.1379 -1.6498 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 9 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 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 41 1 0 0 0 12 13 1 0 0 0 12 21 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 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 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 M CHG 2 16 1 18 -1 M END > ZINC00775851 > -18.7527 > 5.22062e-05 > 1 > ZINC00775851-128 $$$$ ZINC00778845 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.0158 5.9295 -4.9772 C 0 0 0 0 0 0 -5.4873 4.7790 -4.1458 C 0 0 0 0 0 0 -4.5436 3.8866 -4.6914 C 0 0 0 0 0 0 -4.0560 2.8143 -3.9195 C 0 0 0 0 0 0 -4.5085 2.6134 -2.5954 C 0 0 0 0 0 0 -5.4512 3.5201 -2.0534 C 0 0 0 0 0 0 -5.9398 4.5926 -2.8247 C 0 0 0 0 0 0 -3.9588 1.4680 -1.8079 C 0 0 0 0 0 0 -2.8198 1.0601 -2.0361 O 0 0 0 0 0 0 -4.7832 0.8483 -0.7375 C 0 0 0 0 0 0 -6.1098 0.6589 -0.7255 C 0 0 0 0 0 0 -6.5041 0.1351 0.5558 C 0 0 0 0 0 0 -7.6482 -0.1469 0.9041 O 0 0 0 0 0 0 -5.3907 0.0580 1.3106 N 0 0 0 0 0 0 -4.1703 0.3911 0.5672 C 0 0 1 0 0 0 -3.6722 1.2352 1.0461 H 0 0 0 0 0 0 -3.2052 -0.7895 0.4336 C 0 0 0 0 0 0 -3.6786 -2.1149 0.2943 C 0 0 0 0 0 0 -2.7706 -3.1833 0.1797 C 0 0 0 0 0 0 -1.3883 -2.9309 0.1923 C 0 0 0 0 0 0 -0.8928 -1.6192 0.3141 C 0 0 0 0 0 0 -1.8133 -0.5502 0.4424 C 0 0 0 0 0 0 0.4791 -1.4734 0.3012 O 0 0 0 0 0 0 1.0031 -0.1547 0.2429 C 0 0 0 0 0 0 -0.4986 -3.9537 0.0791 O 0 0 0 0 0 0 -5.3392 -0.3443 2.7173 C 0 0 0 0 0 0 -5.8627 0.7484 3.6751 C 0 0 0 0 0 0 -5.8296 0.2517 5.1274 C 0 0 0 0 0 0 -5.0954 2.0750 3.5391 C 0 0 0 0 0 0 -7.0090 0.9005 -1.6905 O 0 0 0 0 0 0 -6.9017 5.6170 -5.5305 H 0 0 0 0 0 0 -6.2853 6.7761 -4.3452 H 0 0 0 0 0 0 -5.2661 6.2696 -5.6921 H 0 0 0 0 0 0 -4.1886 4.0188 -5.7035 H 0 0 0 0 0 0 -3.3297 2.1389 -4.3509 H 0 0 0 0 0 0 -5.8080 3.4069 -1.0408 H 0 0 0 0 0 0 -6.6634 5.2717 -2.3970 H 0 0 0 0 0 0 -4.7370 -2.3289 0.2748 H 0 0 0 0 0 0 -3.1315 -4.1962 0.0774 H 0 0 0 0 0 0 -1.4690 0.4681 0.5336 H 0 0 0 0 0 0 2.0884 -0.2015 0.1539 H 0 0 0 0 0 0 0.6244 0.3880 -0.6248 H 0 0 0 0 0 0 0.7710 0.4058 1.1493 H 0 0 0 0 0 0 0.3739 -3.5838 0.0875 H 0 0 0 0 0 0 -5.9266 -1.2567 2.8367 H 0 0 0 0 0 0 -4.3151 -0.6103 2.9829 H 0 0 0 0 0 0 -6.9080 0.9441 3.4283 H 0 0 0 0 0 0 -4.8111 0.0377 5.4536 H 0 0 0 0 0 0 -6.2476 0.9936 5.8087 H 0 0 0 0 0 0 -6.4141 -0.6617 5.2445 H 0 0 0 0 0 0 -5.2127 2.5095 2.5465 H 0 0 0 0 0 0 -5.4620 2.8133 4.2532 H 0 0 0 0 0 0 -4.0293 1.9385 3.7237 H 0 0 0 0 0 0 -7.8514 0.6389 -1.3378 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 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 26 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 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 23 1 0 0 0 22 40 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 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 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778845 > 15_S_14_10_17_16 > 28.7102 > 9.71233e-05 > 1 > 15_S_14_10_17_16 > 15_S_14_10_17_16 > ZINC00778845-129 $$$$ ZINC00778845 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.9751 3.8247 -5.0231 C 0 0 0 0 0 0 -2.9944 3.1256 -4.1479 C 0 0 0 0 0 0 -3.0748 1.7190 -4.1469 C 0 0 0 0 0 0 -4.0199 1.0661 -3.3329 C 0 0 0 0 0 0 -4.8779 1.8095 -2.4931 C 0 0 0 0 0 0 -4.8104 3.2223 -2.5167 C 0 0 0 0 0 0 -3.8689 3.8755 -3.3360 C 0 0 0 0 0 0 -5.8424 1.0817 -1.6244 C 0 0 0 0 0 0 -6.3511 0.0065 -1.9503 O 0 0 0 0 0 0 -6.0227 1.6409 -0.1965 C 0 0 1 0 0 0 -7.4387 1.3601 0.2617 C 0 0 0 0 0 0 -7.4074 0.1883 1.2369 C 0 0 0 0 0 0 -8.3877 -0.4192 1.6683 O 0 0 0 0 0 0 -6.1208 0.0033 1.5794 N 0 0 0 0 0 0 -5.1881 0.9121 0.8942 C 0 0 1 0 0 0 -4.8959 1.6578 1.6349 H 0 0 0 0 0 0 -3.8790 0.3002 0.3795 C 0 0 0 0 0 0 -3.7809 -1.0705 0.0449 C 0 0 0 0 0 0 -2.5820 -1.5890 -0.4769 C 0 0 0 0 0 0 -1.4855 -0.7366 -0.6903 C 0 0 0 0 0 0 -1.5681 0.6359 -0.3910 C 0 0 0 0 0 0 -2.7682 1.1456 0.1615 C 0 0 0 0 0 0 -0.4539 1.3994 -0.6684 O 0 0 0 0 0 0 -0.6236 2.8082 -0.7291 C 0 0 0 0 0 0 -0.3257 -1.2203 -1.2107 O 0 0 0 0 0 0 -5.6783 -0.8828 2.6645 C 0 0 0 0 0 0 -6.1122 -0.4071 4.0707 C 0 0 0 0 0 0 -5.6410 -1.4021 5.1409 C 0 0 0 0 0 0 -5.6199 1.0126 4.4002 C 0 0 0 0 0 0 -8.4224 2.0365 -0.0483 O 0 0 0 0 0 0 -2.2861 4.8443 -5.2523 H 0 0 0 0 0 0 -1.0096 3.8639 -4.5185 H 0 0 0 0 0 0 -1.8481 3.2932 -5.9669 H 0 0 0 0 0 0 -2.4135 1.1327 -4.7691 H 0 0 0 0 0 0 -4.0681 -0.0147 -3.3368 H 0 0 0 0 0 0 -5.4831 3.8245 -1.9242 H 0 0 0 0 0 0 -3.8257 4.9554 -3.3438 H 0 0 0 0 0 0 -4.6242 -1.7352 0.1677 H 0 0 0 0 0 0 -2.5070 -2.6366 -0.7299 H 0 0 0 0 0 0 -2.8598 2.1934 0.4014 H 0 0 0 0 0 0 0.2885 3.2649 -1.1130 H 0 0 0 0 0 0 -1.4383 3.0853 -1.4005 H 0 0 0 0 0 0 -0.8112 3.2286 0.2594 H 0 0 0 0 0 0 0.2876 -0.5021 -1.2880 H 0 0 0 0 0 0 -6.0778 -1.8808 2.4735 H 0 0 0 0 0 0 -4.5934 -0.9864 2.6482 H 0 0 0 0 0 0 -7.2032 -0.3958 4.1099 H 0 0 0 0 0 0 -4.5529 -1.4672 5.1761 H 0 0 0 0 0 0 -5.9885 -1.1099 6.1325 H 0 0 0 0 0 0 -6.0274 -2.4030 4.9448 H 0 0 0 0 0 0 -6.0641 1.7570 3.7400 H 0 0 0 0 0 0 -5.8928 1.2930 5.4183 H 0 0 0 0 0 0 -4.5351 1.0877 4.3170 H 0 0 0 0 0 0 -5.8339 2.7108 -0.1680 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 10 1 0 0 0 8 9 2 0 0 0 10 54 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 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 23 1 0 0 0 22 40 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 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 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00778845 > 10_S_11_8_15_54 > 15_R_14_17_10_16 > 21.971 > 8.69686e-05 > 1 > 10_S_11_8_15_54 > 15_R_14_17_10_16 > 10_S_11_8_15_54 > 15_R_14_17_10_16 > ZINC00778845-130 $$$$ ZINC00778845 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.0603 4.6403 -3.6072 C 0 0 0 0 0 0 -3.0897 3.6068 -3.1996 C 0 0 0 0 0 0 -3.1579 2.3727 -3.8773 C 0 0 0 0 0 0 -4.1213 1.4150 -3.5064 C 0 0 0 0 0 0 -5.0176 1.6760 -2.4501 C 0 0 0 0 0 0 -4.9515 2.9164 -1.7795 C 0 0 0 0 0 0 -3.9907 3.8772 -2.1499 C 0 0 0 0 0 0 -6.0245 0.6751 -2.0766 C 0 0 0 0 0 0 -6.9411 0.4652 -3.0371 O 0 0 0 0 0 0 -6.0905 0.0902 -0.8571 C 0 0 0 0 0 0 -7.1550 -0.8117 -0.4241 C 0 0 0 0 0 0 -6.9310 -1.1053 1.0569 C 0 0 0 0 0 0 -7.6443 -1.8091 1.7730 O 0 0 0 0 0 0 -5.8324 -0.4226 1.4230 N 0 0 0 0 0 0 -5.1464 0.2611 0.3215 C 0 0 1 0 0 0 -5.0711 1.3202 0.5681 H 0 0 0 0 0 0 -3.7547 -0.3100 0.0473 C 0 0 0 0 0 0 -3.5310 -1.7060 0.0319 C 0 0 0 0 0 0 -2.2442 -2.2146 -0.2207 C 0 0 0 0 0 0 -1.1777 -1.3315 -0.4592 C 0 0 0 0 0 0 -1.3752 0.0619 -0.4520 C 0 0 0 0 0 0 -2.6744 0.5670 -0.1977 C 0 0 0 0 0 0 -0.2630 0.8413 -0.6955 O 0 0 0 0 0 0 -0.4327 2.2503 -0.7252 C 0 0 0 0 0 0 0.0720 -1.8098 -0.7032 O 0 0 0 0 0 0 -5.2937 -0.3689 2.7841 C 0 0 0 0 0 0 -6.1138 0.5464 3.7197 C 0 0 0 0 0 0 -5.5317 0.5233 5.1401 C 0 0 0 0 0 0 -6.2158 1.9912 3.2003 C 0 0 0 0 0 0 -8.0819 -1.2467 -1.1143 O 0 0 0 0 0 0 -2.4508 5.2606 -4.4144 H 0 0 0 0 0 0 -1.8021 5.2887 -2.7695 H 0 0 0 0 0 0 -1.1453 4.1600 -3.9553 H 0 0 0 0 0 0 -2.4780 2.1558 -4.6887 H 0 0 0 0 0 0 -4.1736 0.4736 -4.0343 H 0 0 0 0 0 0 -5.6501 3.1418 -0.9874 H 0 0 0 0 0 0 -3.9571 4.8256 -1.6332 H 0 0 0 0 0 0 -4.3369 -2.4019 0.2131 H 0 0 0 0 0 0 -2.0723 -3.2811 -0.2317 H 0 0 0 0 0 0 -2.8618 1.6295 -0.1931 H 0 0 0 0 0 0 0.5248 2.7254 -0.9377 H 0 0 0 0 0 0 -1.1281 2.5477 -1.5093 H 0 0 0 0 0 0 -0.7849 2.6315 0.2342 H 0 0 0 0 0 0 0.6482 -1.0706 -0.8446 H 0 0 0 0 0 0 -5.2679 -1.3836 3.1867 H 0 0 0 0 0 0 -4.2559 -0.0337 2.7554 H 0 0 0 0 0 0 -7.1274 0.1457 3.7839 H 0 0 0 0 0 0 -4.5146 0.9163 5.1624 H 0 0 0 0 0 0 -6.1344 1.1219 5.8240 H 0 0 0 0 0 0 -5.5039 -0.4921 5.5374 H 0 0 0 0 0 0 -6.7454 2.0423 2.2491 H 0 0 0 0 0 0 -6.7656 2.6198 3.9018 H 0 0 0 0 0 0 -5.2294 2.4354 3.0627 H 0 0 0 0 0 0 -7.5686 -0.1725 -2.7129 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 10 2 0 0 0 8 9 1 0 0 0 9 54 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 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 23 1 0 0 0 22 40 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 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 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00778845 > 15_S_14_10_17_16 > 33.5762 > 6.25542e-05 > 1 > 15_S_14_10_17_16 > 15_S_14_10_17_16 > ZINC00778845-131 $$$$ ZINC00778846 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.1622 -4.9054 2.4247 C 0 0 0 0 0 0 -1.9401 -3.5471 1.7925 C 0 0 0 0 0 0 -2.5156 -3.2482 0.5415 C 0 0 0 0 0 0 -2.3120 -1.9849 -0.0462 C 0 0 0 0 0 0 -1.5284 -1.0075 0.6060 C 0 0 0 0 0 0 -0.9699 -1.3073 1.8709 C 0 0 0 0 0 0 -1.1726 -2.5711 2.4590 C 0 0 0 0 0 0 -1.2936 0.3013 -0.0686 C 0 0 0 0 0 0 -2.1561 0.8061 -0.7872 O 0 0 0 0 0 0 0.0407 0.9261 0.0914 C 0 0 0 0 0 0 0.3004 2.2313 0.2144 C 0 0 0 0 0 0 1.7265 2.4293 0.2563 C 0 0 0 0 0 0 2.3020 3.5035 0.4146 O 0 0 0 0 0 0 2.3064 1.2159 0.1306 N 0 0 0 0 0 0 1.3231 0.1298 0.0393 C 0 0 2 0 0 0 1.4165 -0.4801 0.9374 H 0 0 0 0 0 0 1.4368 -0.7538 -1.1990 C 0 0 0 0 0 0 1.6122 -0.1905 -2.4820 C 0 0 0 0 0 0 1.6934 -1.0230 -3.6131 C 0 0 0 0 0 0 1.5793 -2.4165 -3.4659 C 0 0 0 0 0 0 1.3791 -2.9976 -2.1993 C 0 0 0 0 0 0 1.3153 -2.1541 -1.0637 C 0 0 0 0 0 0 1.2557 -4.3711 -2.1594 O 0 0 0 0 0 0 0.8878 -4.9674 -0.9235 C 0 0 0 0 0 0 1.6494 -3.2330 -4.5516 O 0 0 0 0 0 0 3.7316 0.9342 0.3350 C 0 0 0 0 0 0 4.5631 0.8903 -0.9671 C 0 0 0 0 0 0 4.5031 2.2028 -1.7671 C 0 0 0 0 0 0 6.0211 0.5215 -0.6575 C 0 0 0 0 0 0 -0.5608 3.2566 0.2867 O 0 0 0 0 0 0 -1.3326 -5.1733 3.0795 H 0 0 0 0 0 0 -3.0782 -4.8986 3.0159 H 0 0 0 0 0 0 -2.2520 -5.6792 1.6617 H 0 0 0 0 0 0 -3.1159 -3.9841 0.0254 H 0 0 0 0 0 0 -2.7521 -1.7684 -1.0105 H 0 0 0 0 0 0 -0.3943 -0.5677 2.4082 H 0 0 0 0 0 0 -0.7439 -2.7851 3.4278 H 0 0 0 0 0 0 1.6869 0.8796 -2.6087 H 0 0 0 0 0 0 1.8350 -0.5948 -4.5947 H 0 0 0 0 0 0 1.1578 -2.5656 -0.0785 H 0 0 0 0 0 0 1.6620 -4.8283 -0.1679 H 0 0 0 0 0 0 -0.0559 -4.5664 -0.5510 H 0 0 0 0 0 0 0.7559 -6.0399 -1.0654 H 0 0 0 0 0 0 1.5390 -4.1269 -4.2572 H 0 0 0 0 0 0 4.1530 1.6787 1.0137 H 0 0 0 0 0 0 3.8219 -0.0206 0.8544 H 0 0 0 0 0 0 4.1693 0.0958 -1.6010 H 0 0 0 0 0 0 4.8448 3.0482 -1.1685 H 0 0 0 0 0 0 5.1315 2.1508 -2.6566 H 0 0 0 0 0 0 3.4923 2.4267 -2.1060 H 0 0 0 0 0 0 6.0857 -0.4351 -0.1379 H 0 0 0 0 0 0 6.6081 0.4335 -1.5725 H 0 0 0 0 0 0 6.4981 1.2748 -0.0294 H 0 0 0 0 0 0 -0.0316 4.0433 0.3356 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 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 26 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 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 23 1 0 0 0 22 40 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 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 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778846 > 15_R_14_10_17_16 > 31.2796 > 8.73094e-05 > 1 > 15_R_14_10_17_16 > 15_R_14_10_17_16 > ZINC00778846-132 $$$$ ZINC00778846 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.2433 -2.1373 5.0784 C 0 0 0 0 0 0 -1.3999 -1.7940 3.6115 C 0 0 0 0 0 0 -1.3083 -2.8046 2.6335 C 0 0 0 0 0 0 -1.4572 -2.4836 1.2704 C 0 0 0 0 0 0 -1.6783 -1.1474 0.8729 C 0 0 0 0 0 0 -1.8130 -0.1444 1.8592 C 0 0 0 0 0 0 -1.6616 -0.4652 3.2216 C 0 0 0 0 0 0 -1.8262 -0.8405 -0.5753 C 0 0 0 0 0 0 -2.7682 -1.2663 -1.2400 O 0 0 0 0 0 0 -0.6734 -0.1239 -1.3006 C 0 0 1 0 0 0 -0.4988 1.2799 -0.7551 C 0 0 0 0 0 0 0.7707 1.3133 0.0890 C 0 0 0 0 0 0 1.1156 2.2304 0.8340 O 0 0 0 0 0 0 1.3808 0.1290 -0.0846 N 0 0 0 0 0 0 0.7119 -0.7618 -1.0428 C 0 0 2 0 0 0 0.6080 -1.7407 -0.5720 H 0 0 0 0 0 0 1.4766 -0.9482 -2.3519 C 0 0 0 0 0 0 2.1005 0.1413 -3.0019 C 0 0 0 0 0 0 2.7950 -0.0577 -4.2085 C 0 0 0 0 0 0 2.8607 -1.3420 -4.7746 C 0 0 0 0 0 0 2.2362 -2.4400 -4.1536 C 0 0 0 0 0 0 1.5406 -2.2326 -2.9367 C 0 0 0 0 0 0 2.3533 -3.6573 -4.7924 O 0 0 0 0 0 0 1.7079 -4.7813 -4.2122 C 0 0 0 0 0 0 3.5291 -1.5469 -5.9413 O 0 0 0 0 0 0 2.5065 -0.3570 0.7216 C 0 0 0 0 0 0 3.8870 -0.1485 0.0597 C 0 0 0 0 0 0 4.2239 1.3352 -0.1669 C 0 0 0 0 0 0 4.9869 -0.8194 0.8950 C 0 0 0 0 0 0 -1.2646 2.2227 -0.9634 O 0 0 0 0 0 0 -0.5956 -3.0044 5.2106 H 0 0 0 0 0 0 -0.8048 -1.3039 5.6283 H 0 0 0 0 0 0 -2.2153 -2.3643 5.5171 H 0 0 0 0 0 0 -1.1321 -3.8302 2.9257 H 0 0 0 0 0 0 -1.3988 -3.2686 0.5292 H 0 0 0 0 0 0 -2.0379 0.8775 1.5853 H 0 0 0 0 0 0 -1.7569 0.3127 3.9664 H 0 0 0 0 0 0 2.0601 1.1379 -2.5885 H 0 0 0 0 0 0 3.2770 0.7734 -4.7030 H 0 0 0 0 0 0 1.0505 -3.0535 -2.4367 H 0 0 0 0 0 0 2.1056 -5.0013 -3.2206 H 0 0 0 0 0 0 0.6294 -4.6315 -4.1451 H 0 0 0 0 0 0 1.8798 -5.6576 -4.8372 H 0 0 0 0 0 0 3.4602 -2.4642 -6.1697 H 0 0 0 0 0 0 2.4916 0.1270 1.7007 H 0 0 0 0 0 0 2.3550 -1.4181 0.9234 H 0 0 0 0 0 0 3.8842 -0.6428 -0.9125 H 0 0 0 0 0 0 4.2075 1.8931 0.7704 H 0 0 0 0 0 0 5.2161 1.4514 -0.6040 H 0 0 0 0 0 0 3.5206 1.8158 -0.8452 H 0 0 0 0 0 0 4.7947 -1.8853 1.0212 H 0 0 0 0 0 0 5.9616 -0.7204 0.4157 H 0 0 0 0 0 0 5.0600 -0.3745 1.8882 H 0 0 0 0 0 0 -0.9007 -0.0777 -2.3655 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 10 1 0 0 0 8 9 2 0 0 0 10 54 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 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 23 1 0 0 0 22 40 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 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 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00778846 > 10_S_11_8_15_54 > 15_S_14_17_10_16 > 22.4629 > 0.000120127 > 1 > 10_S_11_8_15_54 > 15_S_14_17_10_16 > 10_S_11_8_15_54 > 15_S_14_17_10_16 > ZINC00778846-133 $$$$ ZINC00778846 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.1946 -5.1021 1.5017 C 0 0 0 0 0 0 -1.9502 -3.6350 1.2164 C 0 0 0 0 0 0 -2.4404 -3.0579 0.0276 C 0 0 0 0 0 0 -2.2213 -1.6926 -0.2381 C 0 0 0 0 0 0 -1.5003 -0.8953 0.6737 C 0 0 0 0 0 0 -1.0217 -1.4733 1.8689 C 0 0 0 0 0 0 -1.2436 -2.8376 2.1396 C 0 0 0 0 0 0 -1.2615 0.5226 0.3790 C 0 0 0 0 0 0 -2.3781 1.2697 0.4086 O 0 0 0 0 0 0 -0.0290 1.0435 0.1734 C 0 0 0 0 0 0 0.2566 2.4589 -0.0363 C 0 0 0 0 0 0 1.7743 2.6146 -0.0967 C 0 0 0 0 0 0 2.3858 3.6799 -0.1892 O 0 0 0 0 0 0 2.2993 1.3815 0.0280 N 0 0 0 0 0 0 1.3009 0.3108 0.1392 C 0 0 2 0 0 0 1.4425 -0.1940 1.0955 H 0 0 0 0 0 0 1.3741 -0.6983 -1.0044 C 0 0 0 0 0 0 1.3451 -0.2705 -2.3510 C 0 0 0 0 0 0 1.4043 -1.2124 -3.3937 C 0 0 0 0 0 0 1.4829 -2.5831 -3.0938 C 0 0 0 0 0 0 1.5026 -3.0338 -1.7605 C 0 0 0 0 0 0 1.4508 -2.0787 -0.7156 C 0 0 0 0 0 0 1.5728 -4.3989 -1.5723 O 0 0 0 0 0 0 1.5218 -4.8890 -0.2407 C 0 0 0 0 0 0 1.5373 -3.5053 -4.0922 O 0 0 0 0 0 0 3.7264 1.0955 0.2206 C 0 0 0 0 0 0 4.4859 0.7443 -1.0798 C 0 0 0 0 0 0 4.4280 1.8622 -2.1348 C 0 0 0 0 0 0 5.9451 0.3851 -0.7649 C 0 0 0 0 0 0 -0.5682 3.3729 -0.1302 O 0 0 0 0 0 0 -2.1148 -5.6906 0.5871 H 0 0 0 0 0 0 -1.4696 -5.4914 2.2169 H 0 0 0 0 0 0 -3.1939 -5.2426 1.9146 H 0 0 0 0 0 0 -2.9894 -3.6568 -0.6849 H 0 0 0 0 0 0 -2.6002 -1.2556 -1.1508 H 0 0 0 0 0 0 -0.4900 -0.8676 2.5877 H 0 0 0 0 0 0 -0.8763 -3.2656 3.0612 H 0 0 0 0 0 0 1.2806 0.7788 -2.5982 H 0 0 0 0 0 0 1.3867 -0.8870 -4.4236 H 0 0 0 0 0 0 1.4554 -2.3898 0.3174 H 0 0 0 0 0 0 2.3764 -4.5450 0.3433 H 0 0 0 0 0 0 0.5999 -4.5905 0.2586 H 0 0 0 0 0 0 1.5496 -5.9784 -0.2556 H 0 0 0 0 0 0 1.5786 -4.3655 -3.6966 H 0 0 0 0 0 0 4.2053 1.9498 0.7040 H 0 0 0 0 0 0 3.8192 0.2703 0.9278 H 0 0 0 0 0 0 4.0335 -0.1463 -1.5166 H 0 0 0 0 0 0 4.8233 2.7999 -1.7419 H 0 0 0 0 0 0 5.0114 1.6006 -3.0181 H 0 0 0 0 0 0 3.4096 2.0498 -2.4728 H 0 0 0 0 0 0 6.0056 -0.4441 -0.0593 H 0 0 0 0 0 0 6.4800 0.0833 -1.6662 H 0 0 0 0 0 0 6.4791 1.2315 -0.3311 H 0 0 0 0 0 0 -2.1358 2.1711 0.2245 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 10 2 0 0 0 8 9 1 0 0 0 9 54 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 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 23 1 0 0 0 22 40 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 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 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC00778846 > 15_R_14_10_17_16 > 34.5507 > 0.00013276 > 1 > 15_R_14_10_17_16 > 15_R_14_10_17_16 > ZINC00778846-134 $$$$ ZINC00778847 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.4402 2.2965 -4.3261 C 0 0 0 0 0 0 1.4829 2.4711 -3.2213 C 0 0 0 0 0 0 0.9526 1.9421 -2.0142 O 0 0 0 0 0 0 1.7024 2.0791 -0.8638 C 0 0 0 0 0 0 3.0256 2.5810 -0.8237 C 0 0 0 0 0 0 3.7165 2.6993 0.4022 C 0 0 0 0 0 0 3.0767 2.3128 1.6011 C 0 0 0 0 0 0 1.7662 1.8014 1.5680 C 0 0 0 0 0 0 1.0897 1.6863 0.3409 C 0 0 0 0 0 0 -0.1787 1.1974 0.2943 O 0 0 0 0 0 0 5.1345 3.2660 0.4028 C 0 0 1 0 0 0 5.5960 3.0754 -0.5650 H 0 0 0 0 0 0 5.2048 4.7383 0.7360 C 0 0 0 0 0 0 6.0029 4.9499 1.7874 C 0 0 0 0 0 0 6.5184 3.6881 2.2524 C 0 0 0 0 0 0 7.2796 3.5197 3.2023 O 0 0 0 0 0 0 6.0231 2.7315 1.4405 N 0 0 0 0 0 0 6.3374 1.3032 1.5138 C 0 0 0 0 0 0 7.7628 0.9691 1.0202 C 0 0 0 0 0 0 8.0412 -0.5341 1.1616 C 0 0 0 0 0 0 8.0187 1.4330 -0.4243 C 0 0 0 0 0 0 6.3139 6.1088 2.3860 O 0 0 0 0 0 0 4.4222 5.7630 0.0077 C 0 0 0 0 0 0 3.7653 6.6117 0.6106 O 0 0 0 0 0 0 4.3935 5.6869 -1.4821 C 0 0 0 0 0 0 5.4877 5.1898 -2.2296 C 0 0 0 0 0 0 5.4061 5.0855 -3.6319 C 0 0 0 0 0 0 4.2338 5.4839 -4.3046 C 0 0 0 0 0 0 3.1492 6.0015 -3.5696 C 0 0 0 0 0 0 3.2299 6.1022 -2.1674 C 0 0 0 0 0 0 4.1445 5.3745 -5.8126 C 0 0 0 0 0 0 0.8068 2.6925 -5.2732 H 0 0 0 0 0 0 0.1989 1.2436 -4.4730 H 0 0 0 0 0 0 -0.4824 2.8216 -4.0780 H 0 0 0 0 0 0 1.7148 3.5303 -3.1031 H 0 0 0 0 0 0 2.4002 1.9487 -3.4968 H 0 0 0 0 0 0 3.5263 2.8895 -1.7288 H 0 0 0 0 0 0 3.5792 2.4049 2.5532 H 0 0 0 0 0 0 1.2754 1.5023 2.4828 H 0 0 0 0 0 0 -0.4656 1.2093 -0.6089 H 0 0 0 0 0 0 6.2174 0.9783 2.5490 H 0 0 0 0 0 0 5.6048 0.7384 0.9357 H 0 0 0 0 0 0 8.4759 1.4871 1.6645 H 0 0 0 0 0 0 7.3691 -1.1256 0.5387 H 0 0 0 0 0 0 9.0637 -0.7761 0.8696 H 0 0 0 0 0 0 7.9126 -0.8629 2.1935 H 0 0 0 0 0 0 7.2966 0.9978 -1.1160 H 0 0 0 0 0 0 7.9632 2.5176 -0.5153 H 0 0 0 0 0 0 9.0144 1.1390 -0.7581 H 0 0 0 0 0 0 6.8623 5.8842 3.1278 H 0 0 0 0 0 0 6.4046 4.8968 -1.7393 H 0 0 0 0 0 0 6.2506 4.7059 -4.1896 H 0 0 0 0 0 0 2.2494 6.3223 -4.0752 H 0 0 0 0 0 0 2.3870 6.4927 -1.6129 H 0 0 0 0 0 0 4.4425 6.3155 -6.2755 H 0 0 0 0 0 0 4.7963 4.5853 -6.1882 H 0 0 0 0 0 0 3.1251 5.1457 -6.1251 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 11 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 40 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 23 1 0 0 0 14 15 1 0 0 0 14 22 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 1 0 0 0 19 21 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 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 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00778847 > 11_S_17_13_6_12 > 27.5665 > 6.26702e-05 > 1 > 11_S_17_13_6_12 > 11_S_17_13_6_12 > ZINC00778847-135 $$$$ ZINC00778847 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.2707 2.1743 -4.9585 C 0 0 0 0 0 0 2.2819 2.2045 -3.8119 C 0 0 0 0 0 0 1.5814 2.0086 -2.5920 O 0 0 0 0 0 0 2.2606 2.2655 -1.4201 C 0 0 0 0 0 0 3.6707 2.3340 -1.3138 C 0 0 0 0 0 0 4.2871 2.6546 -0.0837 C 0 0 0 0 0 0 3.4795 2.8951 1.0523 C 0 0 0 0 0 0 2.0794 2.7933 0.9615 C 0 0 0 0 0 0 1.4795 2.4799 -0.2699 C 0 0 0 0 0 0 0.1262 2.3999 -0.3797 O 0 0 0 0 0 0 5.8115 2.8203 -0.0399 C 0 0 1 0 0 0 6.2144 2.0260 -0.6699 H 0 0 0 0 0 0 6.3211 4.1736 -0.6123 C 0 0 2 0 0 0 7.5186 4.4510 0.2724 C 0 0 0 0 0 0 7.4090 3.5822 1.5207 C 0 0 0 0 0 0 8.1106 3.6737 2.5284 O 0 0 0 0 0 0 6.4578 2.6654 1.2729 N 0 0 0 0 0 0 6.1967 1.5001 2.1286 C 0 0 0 0 0 0 7.3540 0.4745 2.1511 C 0 0 0 0 0 0 7.0168 -0.6918 3.0911 C 0 0 0 0 0 0 7.7167 -0.0491 0.7508 C 0 0 0 0 0 0 8.4560 5.1932 -0.0302 O 0 0 0 0 0 0 5.3236 5.3449 -0.4802 C 0 0 0 0 0 0 5.1231 5.8887 0.6084 O 0 0 0 0 0 0 4.5001 5.6392 -1.6845 C 0 0 0 0 0 0 5.0480 5.6198 -2.9885 C 0 0 0 0 0 0 4.2312 5.8778 -4.1069 C 0 0 0 0 0 0 2.8631 6.1685 -3.9336 C 0 0 0 0 0 0 2.3185 6.2155 -2.6351 C 0 0 0 0 0 0 3.1362 5.9647 -1.5168 C 0 0 0 0 0 0 1.9810 6.4313 -5.1363 C 0 0 0 0 0 0 1.7654 2.3208 -5.9186 H 0 0 0 0 0 0 0.7461 1.2193 -4.9927 H 0 0 0 0 0 0 0.5270 2.9628 -4.8415 H 0 0 0 0 0 0 2.8001 3.1650 -3.8106 H 0 0 0 0 0 0 3.0237 1.4171 -3.9514 H 0 0 0 0 0 0 4.2934 2.1713 -2.1797 H 0 0 0 0 0 0 3.9189 3.1763 1.9988 H 0 0 0 0 0 0 1.4632 2.9745 1.8302 H 0 0 0 0 0 0 -0.0850 2.1904 -1.2796 H 0 0 0 0 0 0 6.0016 1.8580 3.1414 H 0 0 0 0 0 0 5.2856 0.9944 1.8088 H 0 0 0 0 0 0 8.2402 0.9629 2.5608 H 0 0 0 0 0 0 6.1420 -1.2443 2.7464 H 0 0 0 0 0 0 7.8473 -1.3952 3.1618 H 0 0 0 0 0 0 6.8080 -0.3356 4.1007 H 0 0 0 0 0 0 6.8535 -0.4964 0.2566 H 0 0 0 0 0 0 8.1018 0.7441 0.1107 H 0 0 0 0 0 0 8.4947 -0.8112 0.8093 H 0 0 0 0 0 0 6.6473 4.0519 -1.6418 H 0 0 0 0 0 0 6.0971 5.4220 -3.1513 H 0 0 0 0 0 0 4.6604 5.8565 -5.0985 H 0 0 0 0 0 0 1.2719 6.4420 -2.4880 H 0 0 0 0 0 0 2.7048 5.9969 -0.5251 H 0 0 0 0 0 0 2.5576 6.8534 -5.9598 H 0 0 0 0 0 0 1.5227 5.5024 -5.4765 H 0 0 0 0 0 0 1.1863 7.1356 -4.8882 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 11 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 40 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 50 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 22 2 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 1 0 0 0 19 21 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 23 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 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00778847 > 11_R_17_6_13_12 > 13_S_14_23_11_50 > 19.3926 > 9.16798e-05 > 1 > 11_R_17_6_13_12 > 13_S_14_23_11_50 > 11_R_17_6_13_12 > 13_S_14_23_11_50 > ZINC00778847-136 $$$$ ZINC00778847 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.9828 1.8233 -4.6187 C 0 0 0 0 0 0 1.9197 2.1255 -3.4487 C 0 0 0 0 0 0 1.2065 1.9295 -2.2374 O 0 0 0 0 0 0 1.8527 2.2143 -1.0518 C 0 0 0 0 0 0 3.2074 2.6159 -0.9463 C 0 0 0 0 0 0 3.7848 2.8851 0.3146 C 0 0 0 0 0 0 2.9949 2.7536 1.4801 C 0 0 0 0 0 0 1.6500 2.3532 1.3833 C 0 0 0 0 0 0 1.0892 2.0857 0.1232 C 0 0 0 0 0 0 -0.2097 1.6972 0.0139 O 0 0 0 0 0 0 5.2498 3.3160 0.3995 C 0 0 1 0 0 0 5.7615 3.0747 -0.5322 H 0 0 0 0 0 0 5.4068 4.8005 0.6854 C 0 0 0 0 0 0 6.0308 4.9174 2.0013 C 0 0 0 0 0 0 6.3693 3.5060 2.4737 C 0 0 0 0 0 0 6.9303 3.2092 3.5293 O 0 0 0 0 0 0 5.9680 2.6682 1.5021 N 0 0 0 0 0 0 6.1624 1.2165 1.5138 C 0 0 0 0 0 0 7.6170 0.8022 1.2003 C 0 0 0 0 0 0 7.7696 -0.7236 1.2757 C 0 0 0 0 0 0 8.1061 1.3282 -0.1604 C 0 0 0 0 0 0 6.2658 5.9609 2.6181 O 0 0 0 0 0 0 5.0901 5.8482 -0.1124 C 0 0 0 0 0 0 5.3043 7.1264 0.2439 O 0 0 0 0 0 0 4.5853 5.7106 -1.4843 C 0 0 0 0 0 0 5.3696 5.0937 -2.4828 C 0 0 0 0 0 0 4.8841 4.9747 -3.7995 C 0 0 0 0 0 0 3.6097 5.4780 -4.1306 C 0 0 0 0 0 0 2.8276 6.1039 -3.1390 C 0 0 0 0 0 0 3.3164 6.2229 -1.8237 C 0 0 0 0 0 0 3.0831 5.3545 -5.5453 C 0 0 0 0 0 0 1.4918 1.9663 -5.5719 H 0 0 0 0 0 0 0.6269 0.7936 -4.5788 H 0 0 0 0 0 0 0.1133 2.4807 -4.6014 H 0 0 0 0 0 0 2.2664 3.1556 -3.5185 H 0 0 0 0 0 0 2.7888 1.4673 -3.4912 H 0 0 0 0 0 0 3.8195 2.7284 -1.8276 H 0 0 0 0 0 0 3.4061 2.9546 2.4585 H 0 0 0 0 0 0 1.0464 2.2508 2.2734 H 0 0 0 0 0 0 -0.4014 1.5714 -0.9059 H 0 0 0 0 0 0 5.8713 0.8357 2.4949 H 0 0 0 0 0 0 5.4827 0.7493 0.7996 H 0 0 0 0 0 0 8.2643 1.2259 1.9708 H 0 0 0 0 0 0 7.1539 -1.2249 0.5281 H 0 0 0 0 0 0 8.8044 -1.0259 1.1111 H 0 0 0 0 0 0 7.4743 -1.1005 2.2557 H 0 0 0 0 0 0 7.4673 0.9825 -0.9739 H 0 0 0 0 0 0 8.1291 2.4175 -0.1882 H 0 0 0 0 0 0 9.1203 0.9856 -0.3692 H 0 0 0 0 0 0 5.6526 7.1323 1.1294 H 0 0 0 0 0 0 6.3555 4.7227 -2.2451 H 0 0 0 0 0 0 5.4982 4.5056 -4.5547 H 0 0 0 0 0 0 1.8518 6.5000 -3.3812 H 0 0 0 0 0 0 2.7149 6.7093 -1.0692 H 0 0 0 0 0 0 3.2927 6.2664 -6.1050 H 0 0 0 0 0 0 3.5477 4.5168 -6.0661 H 0 0 0 0 0 0 2.0047 5.1923 -5.5435 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 11 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 40 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 2 0 0 0 14 15 1 0 0 0 14 22 2 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 1 0 0 0 19 21 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00778847 > 11_S_17_13_6_12 > 31.009 > 0.000149113 > 1 > 11_S_17_13_6_12 > 11_S_17_13_6_12 > ZINC00778847-137 $$$$ ZINC00778848 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.7406 -1.1317 0.9290 C 0 0 0 0 0 0 2.4157 -0.4562 0.5723 C 0 0 0 0 0 0 2.7025 0.7848 -0.0552 O 0 0 0 0 0 0 1.6423 1.5780 -0.4443 C 0 0 0 0 0 0 0.2776 1.2271 -0.2987 C 0 0 0 0 0 0 -0.7418 2.1067 -0.7315 C 0 0 0 0 0 0 -0.3925 3.3464 -1.3070 C 0 0 0 0 0 0 0.9608 3.7010 -1.4560 C 0 0 0 0 0 0 1.9664 2.8174 -1.0274 C 0 0 0 0 0 0 3.2795 3.1443 -1.1680 O 0 0 0 0 0 0 -2.2147 1.7297 -0.5867 C 0 0 2 0 0 0 -2.8484 2.4613 -1.0899 H 0 0 0 0 0 0 -2.6927 1.5759 0.8386 C 0 0 0 0 0 0 -3.1027 0.3213 1.0657 C 0 0 0 0 0 0 -2.9779 -0.4467 -0.1452 C 0 0 0 0 0 0 -3.2686 -1.6327 -0.2820 O 0 0 0 0 0 0 -2.5106 0.3860 -1.0971 N 0 0 0 0 0 0 -2.2822 0.0366 -2.5016 C 0 0 0 0 0 0 -3.3056 0.6912 -3.4545 C 0 0 0 0 0 0 -2.9880 0.3328 -4.9131 C 0 0 0 0 0 0 -4.7582 0.3190 -3.1099 C 0 0 0 0 0 0 -3.5644 -0.2248 2.2001 O 0 0 0 0 0 0 -2.7063 2.7220 1.7820 C 0 0 0 0 0 0 -1.7661 3.5157 1.8109 O 0 0 0 0 0 0 -3.8774 2.9118 2.6927 C 0 0 0 0 0 0 -5.1687 2.4235 2.3776 C 0 0 0 0 0 0 -6.2478 2.6274 3.2597 C 0 0 0 0 0 0 -6.0533 3.3260 4.4674 C 0 0 0 0 0 0 -4.7750 3.8254 4.7851 C 0 0 0 0 0 0 -3.6966 3.6205 3.9027 C 0 0 0 0 0 0 -7.2139 3.5480 5.4149 C 0 0 0 0 0 0 4.3245 -0.5110 1.6090 H 0 0 0 0 0 0 3.5704 -2.0924 1.4151 H 0 0 0 0 0 0 4.3413 -1.3093 0.0368 H 0 0 0 0 0 0 1.8285 -0.2987 1.4786 H 0 0 0 0 0 0 1.8450 -1.0999 -0.0990 H 0 0 0 0 0 0 -0.0056 0.2857 0.1442 H 0 0 0 0 0 0 -1.1572 4.0359 -1.6339 H 0 0 0 0 0 0 1.2296 4.6506 -1.8949 H 0 0 0 0 0 0 3.7964 2.4376 -0.8054 H 0 0 0 0 0 0 -1.2715 0.3398 -2.7780 H 0 0 0 0 0 0 -2.3057 -1.0482 -2.6240 H 0 0 0 0 0 0 -3.2107 1.7745 -3.3666 H 0 0 0 0 0 0 -3.0687 -0.7411 -5.0863 H 0 0 0 0 0 0 -3.6716 0.8316 -5.6011 H 0 0 0 0 0 0 -1.9760 0.6370 -5.1831 H 0 0 0 0 0 0 -5.4569 0.7609 -3.8211 H 0 0 0 0 0 0 -4.9051 -0.7617 -3.1301 H 0 0 0 0 0 0 -5.0441 0.6737 -2.1198 H 0 0 0 0 0 0 -3.7525 -1.1339 1.9982 H 0 0 0 0 0 0 -5.3503 1.8925 1.4555 H 0 0 0 0 0 0 -7.2261 2.2466 3.0035 H 0 0 0 0 0 0 -4.6142 4.3689 5.7051 H 0 0 0 0 0 0 -2.7217 4.0117 4.1601 H 0 0 0 0 0 0 -7.7183 4.4850 5.1783 H 0 0 0 0 0 0 -7.9394 2.7376 5.3396 H 0 0 0 0 0 0 -6.8689 3.5945 6.4483 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 11 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 40 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 23 1 0 0 0 14 15 1 0 0 0 14 22 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 1 0 0 0 19 21 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 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 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00778848 > 11_R_17_13_6_12 > 26.9666 > 0.000107635 > 1 > 11_R_17_13_6_12 > 11_R_17_13_6_12 > ZINC00778848-138 $$$$ ZINC00778848 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.0548 1.0318 1.3869 C 0 0 0 0 0 0 1.6111 0.9990 0.8832 C 0 0 0 0 0 0 1.3242 2.2472 0.2684 O 0 0 0 0 0 0 0.0401 2.4655 -0.1857 C 0 0 0 0 0 0 -0.9825 1.4866 -0.2048 C 0 0 0 0 0 0 -2.2793 1.8037 -0.6727 C 0 0 0 0 0 0 -2.5476 3.1107 -1.1330 C 0 0 0 0 0 0 -1.5335 4.0858 -1.1286 C 0 0 0 0 0 0 -0.2506 3.7591 -0.6567 C 0 0 0 0 0 0 0.7374 4.6936 -0.6411 O 0 0 0 0 0 0 -3.4023 0.7622 -0.6685 C 0 0 2 0 0 0 -4.1424 1.1171 -1.3886 H 0 0 0 0 0 0 -4.1478 0.5862 0.6818 C 0 0 1 0 0 0 -4.6188 -0.8496 0.5518 C 0 0 0 0 0 0 -3.7384 -1.5540 -0.4788 C 0 0 0 0 0 0 -3.7106 -2.7654 -0.6976 O 0 0 0 0 0 0 -3.0455 -0.5928 -1.1150 N 0 0 0 0 0 0 -2.1875 -0.8291 -2.2843 C 0 0 0 0 0 0 -2.7894 -0.2837 -3.5985 C 0 0 0 0 0 0 -1.8158 -0.5014 -4.7653 C 0 0 0 0 0 0 -4.1626 -0.8985 -3.9206 C 0 0 0 0 0 0 -5.5962 -1.3241 1.1351 O 0 0 0 0 0 0 -3.2614 0.6902 1.9424 C 0 0 0 0 0 0 -2.4552 -0.2047 2.2139 O 0 0 0 0 0 0 -3.3858 1.9213 2.7753 C 0 0 0 0 0 0 -3.9369 3.1239 2.2707 C 0 0 0 0 0 0 -4.0092 4.2730 3.0819 C 0 0 0 0 0 0 -3.5270 4.2387 4.4049 C 0 0 0 0 0 0 -2.9622 3.0514 4.9100 C 0 0 0 0 0 0 -2.8876 1.9035 4.0979 C 0 0 0 0 0 0 -3.5999 5.4770 5.2741 C 0 0 0 0 0 0 3.1961 1.8309 2.1149 H 0 0 0 0 0 0 3.3210 0.0903 1.8676 H 0 0 0 0 0 0 3.7520 1.1978 0.5655 H 0 0 0 0 0 0 0.9344 0.8197 1.7208 H 0 0 0 0 0 0 1.4916 0.1853 0.1662 H 0 0 0 0 0 0 -0.7924 0.4851 0.1508 H 0 0 0 0 0 0 -3.5296 3.3791 -1.4950 H 0 0 0 0 0 0 -1.7363 5.0860 -1.4827 H 0 0 0 0 0 0 1.5169 4.2917 -0.2808 H 0 0 0 0 0 0 -1.2100 -0.3804 -2.1125 H 0 0 0 0 0 0 -1.9910 -1.8979 -2.3934 H 0 0 0 0 0 0 -2.9212 0.7945 -3.4963 H 0 0 0 0 0 0 -1.6325 -1.5625 -4.9390 H 0 0 0 0 0 0 -2.2061 -0.0770 -5.6910 H 0 0 0 0 0 0 -0.8536 -0.0261 -4.5708 H 0 0 0 0 0 0 -4.5463 -0.5280 -4.8718 H 0 0 0 0 0 0 -4.1020 -1.9856 -3.9906 H 0 0 0 0 0 0 -4.9065 -0.6584 -3.1614 H 0 0 0 0 0 0 -5.0108 1.2442 0.7602 H 0 0 0 0 0 0 -4.2933 3.1990 1.2551 H 0 0 0 0 0 0 -4.4281 5.1850 2.6810 H 0 0 0 0 0 0 -2.5787 3.0159 5.9198 H 0 0 0 0 0 0 -2.4447 1.0021 4.4996 H 0 0 0 0 0 0 -2.7027 6.0821 5.1418 H 0 0 0 0 0 0 -4.4667 6.0852 5.0141 H 0 0 0 0 0 0 -3.6817 5.2096 6.3281 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 11 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 40 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 50 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 22 2 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 1 0 0 0 19 21 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 23 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 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00778848 > 11_S_17_6_13_12 > 13_R_14_23_11_50 > 18.7509 > 5.48724e-05 > 1 > 11_S_17_6_13_12 > 13_R_14_23_11_50 > 11_S_17_6_13_12 > 13_R_14_23_11_50 > ZINC00778848-139 $$$$ ZINC00778848 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.9814 0.3311 0.2680 C 0 0 0 0 0 0 2.4572 0.4426 0.2104 C 0 0 0 0 0 0 2.1089 1.8190 0.2426 O 0 0 0 0 0 0 0.7713 2.1550 0.1966 C 0 0 0 0 0 0 -0.2918 1.2217 0.1229 C 0 0 0 0 0 0 -1.6356 1.6620 0.0780 C 0 0 0 0 0 0 -1.9126 3.0453 0.1090 C 0 0 0 0 0 0 -0.8626 3.9778 0.1861 C 0 0 0 0 0 0 0.4685 3.5292 0.2280 C 0 0 0 0 0 0 1.4951 4.4188 0.3009 O 0 0 0 0 0 0 -2.7893 0.6621 0.0074 C 0 0 2 0 0 0 -3.7159 1.1797 -0.2415 H 0 0 0 0 0 0 -2.9919 -0.0925 1.3112 C 0 0 0 0 0 0 -2.7440 -1.5036 1.0317 C 0 0 0 0 0 0 -2.4728 -1.6332 -0.4648 C 0 0 0 0 0 0 -2.2368 -2.6811 -1.0676 O 0 0 0 0 0 0 -2.5645 -0.3959 -0.9842 N 0 0 0 0 0 0 -2.4284 -0.0695 -2.4076 C 0 0 0 0 0 0 -3.7727 0.3071 -3.0680 C 0 0 0 0 0 0 -3.5601 0.6829 -4.5412 C 0 0 0 0 0 0 -4.8283 -0.8050 -2.9412 C 0 0 0 0 0 0 -2.7559 -2.4317 1.8459 O 0 0 0 0 0 0 -3.3607 0.4034 2.5160 C 0 0 0 0 0 0 -3.5329 -0.3664 3.6042 O 0 0 0 0 0 0 -3.6960 1.8139 2.7426 C 0 0 0 0 0 0 -4.8107 2.4006 2.1061 C 0 0 0 0 0 0 -5.1123 3.7612 2.3093 C 0 0 0 0 0 0 -4.3047 4.5447 3.1584 C 0 0 0 0 0 0 -3.2003 3.9578 3.8084 C 0 0 0 0 0 0 -2.9029 2.5963 3.6062 C 0 0 0 0 0 0 -4.6196 6.0105 3.3731 C 0 0 0 0 0 0 4.3718 0.7798 1.1818 H 0 0 0 0 0 0 4.2973 -0.7120 0.2458 H 0 0 0 0 0 0 4.4428 0.8389 -0.5792 H 0 0 0 0 0 0 2.0190 -0.0818 1.0611 H 0 0 0 0 0 0 2.0900 -0.0228 -0.7059 H 0 0 0 0 0 0 -0.0901 0.1628 0.1013 H 0 0 0 0 0 0 -2.9318 3.4037 0.0884 H 0 0 0 0 0 0 -1.0769 5.0360 0.2178 H 0 0 0 0 0 0 2.3070 3.9303 0.3250 H 0 0 0 0 0 0 -1.7213 0.7542 -2.5143 H 0 0 0 0 0 0 -1.9789 -0.9091 -2.9423 H 0 0 0 0 0 0 -4.1642 1.1945 -2.5688 H 0 0 0 0 0 0 -3.1750 -0.1604 -5.1159 H 0 0 0 0 0 0 -4.4932 1.0021 -5.0069 H 0 0 0 0 0 0 -2.8495 1.5043 -4.6412 H 0 0 0 0 0 0 -5.7508 -0.5327 -3.4551 H 0 0 0 0 0 0 -4.4721 -1.7402 -3.3756 H 0 0 0 0 0 0 -5.0894 -1.0016 -1.9015 H 0 0 0 0 0 0 -3.3182 -1.2629 3.3694 H 0 0 0 0 0 0 -5.4410 1.8070 1.4608 H 0 0 0 0 0 0 -5.9664 4.1992 1.8130 H 0 0 0 0 0 0 -2.5751 4.5475 4.4633 H 0 0 0 0 0 0 -2.0538 2.1527 4.1056 H 0 0 0 0 0 0 -4.0419 6.6242 2.6816 H 0 0 0 0 0 0 -5.6787 6.2124 3.2105 H 0 0 0 0 0 0 -4.3727 6.3143 4.3908 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 11 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 40 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 2 0 0 0 14 15 1 0 0 0 14 22 2 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 1 0 0 0 19 21 1 0 0 0 19 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 23 25 1 0 0 0 23 24 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC00778848 > 11_R_17_13_6_12 > 32.5721 > 0.000114226 > 1 > 11_R_17_13_6_12 > 11_R_17_13_6_12 > ZINC00778848-140 $$$$ ZINC00778935 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.8970 10.5069 -5.6729 C 0 0 0 0 0 0 -0.3178 9.1412 -5.3678 C 0 0 0 0 0 0 0.0233 8.2663 -6.4179 C 0 0 0 0 0 0 0.5640 6.9973 -6.1335 C 0 0 0 0 0 0 0.7688 6.5818 -4.7977 C 0 0 0 0 0 0 0.4332 7.4730 -3.7498 C 0 0 0 0 0 0 -0.1081 8.7422 -4.0331 C 0 0 0 0 0 0 1.3504 5.2281 -4.5408 C 0 0 0 0 0 0 2.0652 4.6935 -5.3881 O 0 0 0 0 0 0 1.0641 4.5411 -3.2555 C 0 0 0 0 0 0 -0.0904 4.5130 -2.5771 C 0 0 0 0 0 0 0.1052 3.8128 -1.3343 C 0 0 0 0 0 0 -0.7423 3.6414 -0.4612 O 0 0 0 0 0 0 1.3986 3.4387 -1.2870 N 0 0 0 0 0 0 2.1367 3.7830 -2.5068 C 0 0 1 0 0 0 2.9491 4.4708 -2.2667 H 0 0 0 0 0 0 2.6804 2.5426 -3.2122 C 0 0 0 0 0 0 1.8263 1.6749 -3.9292 C 0 0 0 0 0 0 2.3411 0.5176 -4.5428 C 0 0 0 0 0 0 3.7148 0.2098 -4.4471 C 0 0 0 0 0 0 4.5677 1.0768 -3.7330 C 0 0 0 0 0 0 4.0538 2.2354 -3.1200 C 0 0 0 0 0 0 4.2767 -1.0424 -5.1055 C 0 0 0 0 0 0 3.6733 -2.3159 -4.4946 C 0 0 0 0 0 0 4.1005 -1.0037 -6.6308 C 0 0 0 0 0 0 2.0855 2.8780 -0.1208 C 0 0 0 0 0 0 1.4987 1.5398 0.3738 C 0 0 1 0 0 0 0.4855 1.6888 0.7505 H 0 0 0 0 0 0 1.4919 0.4292 -0.6841 C 0 0 0 0 0 0 2.2995 1.1084 1.4516 O 0 0 0 0 0 0 -1.2795 5.0362 -2.9096 O 0 0 0 0 0 0 -1.4728 10.4873 -6.5987 H 0 0 0 0 0 0 -1.5597 10.8372 -4.8726 H 0 0 0 0 0 0 -0.0964 11.2389 -5.7813 H 0 0 0 0 0 0 -0.1260 8.5631 -7.4462 H 0 0 0 0 0 0 0.8226 6.3377 -6.9505 H 0 0 0 0 0 0 0.5914 7.1985 -2.7178 H 0 0 0 0 0 0 -0.3593 9.4088 -3.2205 H 0 0 0 0 0 0 0.7708 1.8865 -4.0139 H 0 0 0 0 0 0 1.6752 -0.1343 -5.0888 H 0 0 0 0 0 0 5.6223 0.8582 -3.6497 H 0 0 0 0 0 0 4.7225 2.8833 -2.5723 H 0 0 0 0 0 0 5.3494 -1.0683 -4.9075 H 0 0 0 0 0 0 2.5972 -2.3719 -4.6592 H 0 0 0 0 0 0 4.1213 -3.2102 -4.9282 H 0 0 0 0 0 0 3.8461 -2.3497 -3.4183 H 0 0 0 0 0 0 4.5709 -0.1151 -7.0532 H 0 0 0 0 0 0 4.5579 -1.8738 -7.1021 H 0 0 0 0 0 0 3.0486 -0.9876 -6.9162 H 0 0 0 0 0 0 2.0453 3.6125 0.6850 H 0 0 0 0 0 0 3.1425 2.7467 -0.3557 H 0 0 0 0 0 0 2.4865 0.2721 -1.1045 H 0 0 0 0 0 0 1.1513 -0.5188 -0.2679 H 0 0 0 0 0 0 0.8206 0.6749 -1.5063 H 0 0 0 0 0 0 1.8981 0.3486 1.8469 H 0 0 0 0 0 0 -1.8673 4.8342 -2.1912 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 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC00778935 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 20.2672 > 0.000140304 > 1 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > ZINC00778935-141 $$$$ ZINC00778935 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.0131 7.9025 -6.5535 C 0 0 0 0 0 0 1.9404 7.1118 -5.8340 C 0 0 0 0 0 0 1.2521 6.0811 -6.5056 C 0 0 0 0 0 0 0.2520 5.3479 -5.8384 C 0 0 0 0 0 0 -0.0618 5.6295 -4.4932 C 0 0 0 0 0 0 0.6169 6.6739 -3.8296 C 0 0 0 0 0 0 1.6156 7.4109 -4.4954 C 0 0 0 0 0 0 -1.0891 4.8426 -3.8001 C 0 0 0 0 0 0 -2.3266 5.0334 -4.2886 O 0 0 0 0 0 0 -0.8334 4.0612 -2.7241 C 0 0 0 0 0 0 -1.8436 3.3362 -1.9609 C 0 0 0 0 0 0 -1.1452 2.7038 -0.7599 C 0 0 0 0 0 0 -1.7087 2.1121 0.1623 O 0 0 0 0 0 0 0.1629 3.0022 -0.8691 N 0 0 0 0 0 0 0.5068 3.7820 -2.0657 C 0 0 1 0 0 0 0.9431 4.7287 -1.7455 H 0 0 0 0 0 0 1.4636 3.0573 -3.0086 C 0 0 0 0 0 0 1.1938 1.7411 -3.4459 C 0 0 0 0 0 0 2.0788 1.0888 -4.3244 C 0 0 0 0 0 0 3.2412 1.7442 -4.7834 C 0 0 0 0 0 0 3.5078 3.0599 -4.3508 C 0 0 0 0 0 0 2.6255 3.7114 -3.4686 C 0 0 0 0 0 0 4.1966 1.0481 -5.7426 C 0 0 0 0 0 0 4.8114 -0.2099 -5.1112 C 0 0 0 0 0 0 3.5164 0.7377 -7.0840 C 0 0 0 0 0 0 1.1618 2.7153 0.1676 C 0 0 0 0 0 0 2.0211 1.4723 -0.1388 C 0 0 1 0 0 0 2.5730 1.6077 -1.0685 H 0 0 0 0 0 0 3.0307 1.1906 0.9786 C 0 0 0 0 0 0 1.1847 0.3427 -0.2600 O 0 0 0 0 0 0 -3.0501 3.2649 -2.2166 O 0 0 0 0 0 0 2.5673 8.7460 -7.0810 H 0 0 0 0 0 0 3.7527 8.2878 -5.8512 H 0 0 0 0 0 0 3.5332 7.2783 -7.2806 H 0 0 0 0 0 0 1.4855 5.8473 -7.5342 H 0 0 0 0 0 0 -0.2701 4.5564 -6.3561 H 0 0 0 0 0 0 0.3687 6.9168 -2.8073 H 0 0 0 0 0 0 2.1264 8.2087 -3.9759 H 0 0 0 0 0 0 0.3119 1.2181 -3.1044 H 0 0 0 0 0 0 1.8578 0.0824 -4.6486 H 0 0 0 0 0 0 4.3866 3.5823 -4.6997 H 0 0 0 0 0 0 2.8407 4.7250 -3.1625 H 0 0 0 0 0 0 5.0173 1.7363 -5.9510 H 0 0 0 0 0 0 4.0533 -0.9591 -4.8822 H 0 0 0 0 0 0 5.5382 -0.6701 -5.7810 H 0 0 0 0 0 0 5.3283 0.0339 -4.1826 H 0 0 0 0 0 0 3.1246 1.6474 -7.5404 H 0 0 0 0 0 0 4.2196 0.2928 -7.7884 H 0 0 0 0 0 0 2.6845 0.0434 -6.9643 H 0 0 0 0 0 0 0.6684 2.5916 1.1341 H 0 0 0 0 0 0 1.8084 3.5867 0.2748 H 0 0 0 0 0 0 2.5296 1.0106 1.9308 H 0 0 0 0 0 0 3.6423 0.3166 0.7531 H 0 0 0 0 0 0 3.7070 2.0350 1.1153 H 0 0 0 0 0 0 1.7048 -0.4021 -0.5224 H 0 0 0 0 0 0 -2.9289 4.5030 -3.7774 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 10 2 0 0 0 8 9 1 0 0 0 9 56 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00778935 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 29.7633 > 0.000105231 > 1 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > ZINC00778935-142 $$$$ ZINC00778935 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.9505 9.9196 -2.4729 C 0 0 0 0 0 0 0.6105 8.6544 -3.2329 C 0 0 0 0 0 0 1.4585 8.1950 -4.2607 C 0 0 0 0 0 0 1.1385 7.0198 -4.9676 C 0 0 0 0 0 0 -0.0205 6.2839 -4.6396 C 0 0 0 0 0 0 -0.8904 6.7714 -3.6384 C 0 0 0 0 0 0 -0.5687 7.9446 -2.9299 C 0 0 0 0 0 0 -0.3265 5.0434 -5.4016 C 0 0 0 0 0 0 -0.5929 5.0647 -6.6015 O 0 0 0 0 0 0 -0.1311 3.6828 -4.7095 C 0 0 2 0 0 0 -1.1487 3.5048 -3.6002 C 0 0 0 0 0 0 -0.4366 3.6807 -2.2629 C 0 0 0 0 0 0 -0.9913 3.8356 -1.1747 O 0 0 0 0 0 0 0.8767 3.7567 -2.5368 N 0 0 0 0 0 0 1.2117 3.5555 -3.9542 C 0 0 1 0 0 0 1.9088 4.3405 -4.2519 H 0 0 0 0 0 0 1.8628 2.2093 -4.2673 C 0 0 0 0 0 0 1.5217 1.0338 -3.5600 C 0 0 0 0 0 0 2.1305 -0.1930 -3.8834 C 0 0 0 0 0 0 3.0818 -0.2666 -4.9227 C 0 0 0 0 0 0 3.4147 0.9035 -5.6361 C 0 0 0 0 0 0 2.8072 2.1315 -5.3123 C 0 0 0 0 0 0 3.7408 -1.5922 -5.2787 C 0 0 0 0 0 0 4.5696 -2.1404 -4.1076 C 0 0 0 0 0 0 2.7098 -2.6171 -5.7743 C 0 0 0 0 0 0 1.8958 4.1748 -1.5679 C 0 0 0 0 0 0 2.8032 3.0177 -1.1115 C 0 0 1 0 0 0 3.2732 2.5363 -1.9694 H 0 0 0 0 0 0 3.9045 3.5002 -0.1618 C 0 0 0 0 0 0 2.0205 2.0735 -0.4149 O 0 0 0 0 0 0 -2.3481 3.2742 -3.7683 O 0 0 0 0 0 0 0.4837 10.7815 -2.9503 H 0 0 0 0 0 0 0.5940 9.8623 -1.4439 H 0 0 0 0 0 0 2.0282 10.0830 -2.4463 H 0 0 0 0 0 0 2.3524 8.7463 -4.5162 H 0 0 0 0 0 0 1.7888 6.6825 -5.7629 H 0 0 0 0 0 0 -1.8124 6.2565 -3.4046 H 0 0 0 0 0 0 -1.2371 8.3013 -2.1585 H 0 0 0 0 0 0 0.7997 1.0564 -2.7558 H 0 0 0 0 0 0 1.8606 -1.0804 -3.3294 H 0 0 0 0 0 0 4.1361 0.8648 -6.4396 H 0 0 0 0 0 0 3.0727 3.0137 -5.8773 H 0 0 0 0 0 0 4.4320 -1.4090 -6.1029 H 0 0 0 0 0 0 3.9470 -2.3627 -3.2408 H 0 0 0 0 0 0 5.0852 -3.0593 -4.3877 H 0 0 0 0 0 0 5.3271 -1.4204 -3.7962 H 0 0 0 0 0 0 2.1601 -2.2316 -6.6337 H 0 0 0 0 0 0 3.1936 -3.5441 -6.0829 H 0 0 0 0 0 0 1.9825 -2.8659 -5.0013 H 0 0 0 0 0 0 1.4262 4.6405 -0.6985 H 0 0 0 0 0 0 2.5009 4.9577 -2.0263 H 0 0 0 0 0 0 3.4837 3.9640 0.7315 H 0 0 0 0 0 0 4.5440 2.6775 0.1591 H 0 0 0 0 0 0 4.5430 4.2388 -0.6475 H 0 0 0 0 0 0 2.5586 1.3294 -0.1881 H 0 0 0 0 0 0 -0.2507 2.8913 -5.4491 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 10 1 0 0 0 8 9 2 0 0 0 10 56 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00778935 > 10_R_11_8_15_56 > 15_R_14_17_10_16 > 27_R_30_26_29_28 > 15.7223 > 5.42296e-05 > 1 > 10_R_11_8_15_56 > 15_R_14_17_10_16 > 27_R_30_26_29_28 > 10_R_11_8_15_56 > 15_R_14_17_10_16 > 27_R_30_26_29_28 > ZINC00778935-143 $$$$ ZINC00778939 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.4853 -2.1227 -4.1986 C 0 0 0 0 0 0 4.5404 -0.8958 -5.1150 C 0 0 0 0 0 0 3.9241 0.3255 -4.4620 C 0 0 0 0 0 0 4.7222 1.1976 -3.6949 C 0 0 0 0 0 0 4.1484 2.3281 -3.0828 C 0 0 0 0 0 0 2.7712 2.5971 -3.2289 C 0 0 0 0 0 0 1.9740 1.7197 -3.9988 C 0 0 0 0 0 0 2.5482 0.5905 -4.6123 C 0 0 0 0 0 0 2.1614 3.8057 -2.5223 C 0 0 1 0 0 0 2.9414 4.5148 -2.2405 H 0 0 0 0 0 0 1.0917 4.5430 -3.2958 C 0 0 0 0 0 0 -0.0849 4.4637 -2.6610 C 0 0 0 0 0 0 0.0890 3.7465 -1.4247 C 0 0 0 0 0 0 -0.7833 3.5306 -0.5866 O 0 0 0 0 0 0 1.3917 3.4145 -1.3365 N 0 0 0 0 0 0 2.0543 2.8555 -0.1555 C 0 0 0 0 0 0 1.4974 1.4882 0.2918 C 0 0 1 0 0 0 0.4656 1.5941 0.6309 H 0 0 0 0 0 0 1.5716 0.3985 -0.7851 C 0 0 0 0 0 0 2.2708 1.0649 1.3925 O 0 0 0 0 0 0 -1.2781 4.9540 -3.0275 O 0 0 0 0 0 0 1.4008 5.2634 -4.5572 C 0 0 0 0 0 0 2.1616 4.7681 -5.3881 O 0 0 0 0 0 0 0.7852 6.6029 -4.8099 C 0 0 0 0 0 0 0.3830 7.4618 -3.7585 C 0 0 0 0 0 0 -0.1887 8.7185 -4.0375 C 0 0 0 0 0 0 -0.3625 9.1373 -5.3713 C 0 0 0 0 0 0 0.0447 8.2950 -6.4244 C 0 0 0 0 0 0 0.6156 7.0384 -6.1442 C 0 0 0 0 0 0 -0.9744 10.4898 -5.6718 C 0 0 0 0 0 0 5.0256 -1.9423 -3.2689 H 0 0 0 0 0 0 3.4560 -2.3752 -3.9424 H 0 0 0 0 0 0 4.9323 -2.9914 -4.6820 H 0 0 0 0 0 0 4.0202 -1.1048 -6.0506 H 0 0 0 0 0 0 5.5747 -0.6771 -5.3839 H 0 0 0 0 0 0 5.7772 1.0008 -3.5705 H 0 0 0 0 0 0 4.7731 2.9828 -2.4929 H 0 0 0 0 0 0 0.9169 1.9019 -4.1234 H 0 0 0 0 0 0 1.9280 -0.0730 -5.1974 H 0 0 0 0 0 0 1.9576 3.5722 0.6614 H 0 0 0 0 0 0 3.1233 2.7660 -0.3522 H 0 0 0 0 0 0 0.9249 0.6365 -1.6289 H 0 0 0 0 0 0 2.5869 0.2841 -1.1681 H 0 0 0 0 0 0 1.2487 -0.5685 -0.3997 H 0 0 0 0 0 0 1.8823 0.2837 1.7578 H 0 0 0 0 0 0 -1.8843 4.7190 -2.3350 H 0 0 0 0 0 0 0.5124 7.1718 -2.7267 H 0 0 0 0 0 0 -0.4908 9.3604 -3.2224 H 0 0 0 0 0 0 -0.0767 8.6074 -7.4518 H 0 0 0 0 0 0 0.9251 6.4039 -6.9635 H 0 0 0 0 0 0 -1.5151 10.4705 -6.6185 H 0 0 0 0 0 0 -1.6762 10.7826 -4.8905 H 0 0 0 0 0 0 -0.1947 11.2490 -5.7366 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 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 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 21 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 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 46 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 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00778939 > 9_S_15_11_6_10 > 17_R_20_16_19_18 > 22.0369 > 0.000103858 > 1 > 9_S_15_11_6_10 > 17_R_20_16_19_18 > 9_S_15_11_6_10 > 17_R_20_16_19_18 > ZINC00778939-144 $$$$ ZINC00778939 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.8829 -2.0410 -4.0725 C 0 0 0 0 0 0 3.5961 -1.8367 -4.8790 C 0 0 0 0 0 0 2.9672 -0.4835 -4.6101 C 0 0 0 0 0 0 3.3170 0.6304 -5.3990 C 0 0 0 0 0 0 2.7347 1.8871 -5.1470 C 0 0 0 0 0 0 1.8027 2.0466 -4.0995 C 0 0 0 0 0 0 1.4487 0.9239 -3.3158 C 0 0 0 0 0 0 2.0318 -0.3321 -3.5674 C 0 0 0 0 0 0 1.1796 3.4217 -3.8646 C 0 0 1 0 0 0 1.8869 4.1733 -4.2188 H 0 0 0 0 0 0 -0.1700 3.5267 -4.6113 C 0 0 1 0 0 0 -1.1765 3.4359 -3.4815 C 0 0 0 0 0 0 -0.4452 3.6829 -2.1661 C 0 0 0 0 0 0 -0.9836 3.9157 -1.0836 O 0 0 0 0 0 0 0.8657 3.7178 -2.4590 N 0 0 0 0 0 0 1.9039 4.1776 -1.5301 C 0 0 0 0 0 0 2.7975 3.0356 -1.0126 C 0 0 1 0 0 0 3.2482 2.4931 -1.8441 H 0 0 0 0 0 0 3.9188 3.5570 -0.1082 C 0 0 0 0 0 0 2.0079 2.1508 -0.2489 O 0 0 0 0 0 0 -2.3814 3.2151 -3.6211 O 0 0 0 0 0 0 -0.3504 4.8459 -5.3829 C 0 0 0 0 0 0 -0.6382 4.8029 -6.5772 O 0 0 0 0 0 0 -0.0170 6.1250 -4.7005 C 0 0 0 0 0 0 -0.8741 6.6903 -3.7298 C 0 0 0 0 0 0 -0.5274 7.8986 -3.0958 C 0 0 0 0 0 0 0.6632 8.5662 -3.4462 C 0 0 0 0 0 0 1.5012 8.0252 -4.4420 C 0 0 0 0 0 0 1.1561 6.8151 -5.0743 C 0 0 0 0 0 0 1.0326 9.8659 -2.7616 C 0 0 0 0 0 0 5.6264 -1.2829 -4.3204 H 0 0 0 0 0 0 4.6887 -1.9811 -3.0013 H 0 0 0 0 0 0 5.3208 -3.0178 -4.2781 H 0 0 0 0 0 0 2.8776 -2.6217 -4.6392 H 0 0 0 0 0 0 3.8055 -1.9317 -5.9453 H 0 0 0 0 0 0 4.0325 0.5234 -6.2019 H 0 0 0 0 0 0 3.0107 2.7277 -5.7676 H 0 0 0 0 0 0 0.7370 1.0107 -2.5067 H 0 0 0 0 0 0 1.7571 -1.1796 -2.9556 H 0 0 0 0 0 0 1.4533 4.7048 -0.6862 H 0 0 0 0 0 0 2.5162 4.9196 -2.0436 H 0 0 0 0 0 0 4.5635 4.2524 -0.6467 H 0 0 0 0 0 0 3.5175 4.0833 0.7591 H 0 0 0 0 0 0 4.5485 2.7449 0.2563 H 0 0 0 0 0 0 2.5366 1.4138 0.0192 H 0 0 0 0 0 0 -0.3124 2.6938 -5.2996 H 0 0 0 0 0 0 -1.8046 6.2081 -3.4622 H 0 0 0 0 0 0 -1.1847 8.3137 -2.3445 H 0 0 0 0 0 0 2.4074 8.5393 -4.7298 H 0 0 0 0 0 0 1.7984 6.4155 -5.8468 H 0 0 0 0 0 0 0.1399 10.4444 -2.5213 H 0 0 0 0 0 0 1.5705 9.6640 -1.8351 H 0 0 0 0 0 0 1.6672 10.4800 -3.4013 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 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 15 1 0 0 0 9 11 1 0 0 0 11 46 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 21 2 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 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 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 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00778939 > 9_R_15_6_11_10 > 11_R_12_22_9_46 > 17_R_20_16_19_18 > 17.5367 > 5.97525e-05 > 1 > 9_R_15_6_11_10 > 11_R_12_22_9_46 > 17_R_20_16_19_18 > 9_R_15_6_11_10 > 11_R_12_22_9_46 > 17_R_20_16_19_18 > ZINC00778939-145 $$$$ ZINC00778939 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.3561 0.4466 -5.1136 C 0 0 0 0 0 0 4.2657 1.2353 -5.8464 C 0 0 0 0 0 0 3.2964 1.8913 -4.8829 C 0 0 0 0 0 0 3.5432 3.1948 -4.4075 C 0 0 0 0 0 0 2.6448 3.8032 -3.5109 C 0 0 0 0 0 0 1.4905 3.1154 -3.0805 C 0 0 0 0 0 0 1.2440 1.8099 -3.5630 C 0 0 0 0 0 0 2.1449 1.2000 -4.4560 C 0 0 0 0 0 0 0.5188 3.7917 -2.1167 C 0 0 1 0 0 0 0.9429 4.7288 -1.7548 H 0 0 0 0 0 0 -0.8193 4.0828 -2.7741 C 0 0 0 0 0 0 -1.8259 3.3104 -2.0537 C 0 0 0 0 0 0 -1.1301 2.6380 -0.8730 C 0 0 0 0 0 0 -1.6939 2.0002 0.0178 O 0 0 0 0 0 0 0.1742 2.9605 -0.9554 N 0 0 0 0 0 0 1.1660 2.6493 0.0812 C 0 0 0 0 0 0 2.0510 1.4351 -0.2643 C 0 0 1 0 0 0 2.6098 1.6168 -1.1820 H 0 0 0 0 0 0 3.0543 1.1278 0.8522 C 0 0 0 0 0 0 1.2365 0.2964 -0.4383 O 0 0 0 0 0 0 -3.0285 3.2318 -2.3253 O 0 0 0 0 0 0 -1.0773 4.9106 -3.8144 C 0 0 0 0 0 0 -2.3136 5.1069 -4.3038 O 0 0 0 0 0 0 -0.0568 5.7461 -4.4593 C 0 0 0 0 0 0 0.6061 6.7617 -3.7374 C 0 0 0 0 0 0 1.5973 7.5465 -4.3581 C 0 0 0 0 0 0 1.9303 7.3249 -5.7098 C 0 0 0 0 0 0 1.2576 6.3236 -6.4390 C 0 0 0 0 0 0 0.2651 5.5422 -5.8165 C 0 0 0 0 0 0 2.9946 8.1677 -6.3809 C 0 0 0 0 0 0 5.9381 1.0964 -4.4595 H 0 0 0 0 0 0 4.9235 -0.3442 -4.5002 H 0 0 0 0 0 0 6.0435 -0.0177 -5.8208 H 0 0 0 0 0 0 3.7147 0.5747 -6.5173 H 0 0 0 0 0 0 4.7193 2.0005 -6.4776 H 0 0 0 0 0 0 4.4201 3.7359 -4.7327 H 0 0 0 0 0 0 2.8428 4.8087 -3.1685 H 0 0 0 0 0 0 0.3694 1.2614 -3.2432 H 0 0 0 0 0 0 1.9475 0.1993 -4.8128 H 0 0 0 0 0 0 0.6639 2.4780 1.0359 H 0 0 0 0 0 0 1.7955 3.5268 0.2313 H 0 0 0 0 0 0 3.7137 1.9781 1.0290 H 0 0 0 0 0 0 2.5469 0.9018 1.7911 H 0 0 0 0 0 0 3.6839 0.2744 0.5993 H 0 0 0 0 0 0 1.7729 -0.4285 -0.7229 H 0 0 0 0 0 0 -2.9120 4.5437 -3.8241 H 0 0 0 0 0 0 0.3511 6.9461 -2.7046 H 0 0 0 0 0 0 2.0959 8.3215 -3.7941 H 0 0 0 0 0 0 1.4971 6.1494 -7.4780 H 0 0 0 0 0 0 -0.2454 4.7738 -6.3787 H 0 0 0 0 0 0 2.5398 9.0350 -6.8599 H 0 0 0 0 0 0 3.7291 8.5203 -5.6564 H 0 0 0 0 0 0 3.5226 7.5922 -7.1418 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 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 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 2 0 0 0 12 13 1 0 0 0 12 21 2 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 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 24 1 0 0 0 22 23 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00778939 > 9_S_15_11_6_10 > 17_R_20_16_19_18 > 31.6141 > 6.57112e-05 > 1 > 9_S_15_11_6_10 > 17_R_20_16_19_18 > 9_S_15_11_6_10 > 17_R_20_16_19_18 > ZINC00778939-146 $$$$ ZINC00778941 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.8731 4.0344 -5.1282 C 0 0 0 0 0 0 5.4305 2.5675 -5.1438 C 0 0 0 0 0 0 4.9060 2.1203 -3.7935 C 0 0 0 0 0 0 3.5397 2.2662 -3.4811 C 0 0 0 0 0 0 3.0533 1.8522 -2.2272 C 0 0 0 0 0 0 3.9303 1.2876 -1.2734 C 0 0 0 0 0 0 5.2990 1.1529 -1.5860 C 0 0 0 0 0 0 5.7845 1.5672 -2.8405 C 0 0 0 0 0 0 3.4079 0.7832 0.0683 C 0 0 1 0 0 0 4.2286 0.4502 0.7057 H 0 0 0 0 0 0 2.5552 1.7703 0.8330 C 0 0 0 0 0 0 1.2994 1.3164 0.9480 C 0 0 0 0 0 0 1.2084 0.0145 0.3401 C 0 0 0 0 0 0 0.2038 -0.6891 0.2710 O 0 0 0 0 0 0 2.4387 -0.3013 -0.1061 N 0 0 0 0 0 0 2.8155 -1.5784 -0.7116 C 0 0 0 0 0 0 2.3822 -1.6738 -2.1894 C 0 0 2 0 0 0 1.5249 -1.0311 -2.3985 H 0 0 0 0 0 0 2.0306 -3.1099 -2.5918 C 0 0 0 0 0 0 3.4674 -1.2973 -3.0098 O 0 0 0 0 0 0 0.2350 1.9043 1.5133 O 0 0 0 0 0 0 3.1262 3.0329 1.3681 C 0 0 0 0 0 0 3.9626 3.6610 0.7196 O 0 0 0 0 0 0 2.6889 3.5334 2.7074 C 0 0 0 0 0 0 2.2329 2.6647 3.7282 C 0 0 0 0 0 0 1.8352 3.1747 4.9795 C 0 0 0 0 0 0 1.8924 4.5597 5.2306 C 0 0 0 0 0 0 2.3559 5.4312 4.2256 C 0 0 0 0 0 0 2.7527 4.9202 2.9746 C 0 0 0 0 0 0 1.4676 5.1084 6.5769 C 0 0 0 0 0 0 6.6681 4.1966 -4.3997 H 0 0 0 0 0 0 6.2476 4.3400 -6.1053 H 0 0 0 0 0 0 5.0435 4.6921 -4.8673 H 0 0 0 0 0 0 6.2657 1.9293 -5.4354 H 0 0 0 0 0 0 4.6566 2.4195 -5.8981 H 0 0 0 0 0 0 2.8613 2.6986 -4.2027 H 0 0 0 0 0 0 2.0019 1.9693 -2.0080 H 0 0 0 0 0 0 5.9855 0.7249 -0.8698 H 0 0 0 0 0 0 6.8352 1.4591 -3.0689 H 0 0 0 0 0 0 3.8853 -1.7609 -0.5982 H 0 0 0 0 0 0 2.3237 -2.3650 -0.1359 H 0 0 0 0 0 0 1.1800 -3.4802 -2.0188 H 0 0 0 0 0 0 1.7631 -3.1667 -3.6475 H 0 0 0 0 0 0 2.8681 -3.7880 -2.4248 H 0 0 0 0 0 0 3.6752 -0.3799 -2.8614 H 0 0 0 0 0 0 -0.4914 1.3025 1.4017 H 0 0 0 0 0 0 2.1872 1.5982 3.5672 H 0 0 0 0 0 0 1.4883 2.4971 5.7465 H 0 0 0 0 0 0 2.4114 6.4949 4.4081 H 0 0 0 0 0 0 3.1085 5.6015 2.2137 H 0 0 0 0 0 0 1.0645 6.1165 6.4764 H 0 0 0 0 0 0 0.6971 4.4824 7.0277 H 0 0 0 0 0 0 2.3212 5.1453 7.2540 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 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 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 21 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 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 46 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 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00778941 > 9_S_15_11_6_10 > 17_S_20_16_19_18 > 20.9944 > 7.17714e-05 > 1 > 9_S_15_11_6_10 > 17_S_20_16_19_18 > 9_S_15_11_6_10 > 17_S_20_16_19_18 > ZINC00778941-147 $$$$ ZINC00778941 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.6426 4.4523 -1.7791 C 0 0 0 0 0 0 6.5654 3.0300 -2.3443 C 0 0 0 0 0 0 5.5176 2.1967 -1.6329 C 0 0 0 0 0 0 4.1885 2.1834 -2.0995 C 0 0 0 0 0 0 3.2131 1.4224 -1.4299 C 0 0 0 0 0 0 3.5543 0.6660 -0.2854 C 0 0 0 0 0 0 4.8871 0.6853 0.1785 C 0 0 0 0 0 0 5.8635 1.4463 -0.4916 C 0 0 0 0 0 0 2.5067 -0.1618 0.4635 C 0 0 1 0 0 0 3.0627 -0.8899 1.0577 H 0 0 0 0 0 0 1.5950 0.6232 1.4481 C 0 0 2 0 0 0 0.3329 -0.2188 1.3950 C 0 0 0 0 0 0 0.3583 -1.0442 0.1097 C 0 0 0 0 0 0 -0.5729 -1.7034 -0.3523 O 0 0 0 0 0 0 1.6057 -0.9571 -0.3777 N 0 0 0 0 0 0 2.1110 -1.7899 -1.4722 C 0 0 0 0 0 0 1.6698 -1.2677 -2.8570 C 0 0 2 0 0 0 0.9877 -0.4203 -2.7637 H 0 0 0 0 0 0 0.9913 -2.3495 -3.7033 C 0 0 0 0 0 0 2.8158 -0.8514 -3.5690 O 0 0 0 0 0 0 -0.5161 -0.2713 2.2876 O 0 0 0 0 0 0 1.2341 2.0624 1.0190 C 0 0 0 0 0 0 0.4200 2.2567 0.1113 O 0 0 0 0 0 0 1.9328 3.1852 1.7103 C 0 0 0 0 0 0 3.1411 2.9995 2.4247 C 0 0 0 0 0 0 3.7829 4.0914 3.0409 C 0 0 0 0 0 0 3.2320 5.3842 2.9453 C 0 0 0 0 0 0 2.0366 5.5804 2.2266 C 0 0 0 0 0 0 1.3965 4.4890 1.6085 C 0 0 0 0 0 0 3.9219 6.5577 3.6095 C 0 0 0 0 0 0 6.8996 4.4410 -0.7195 H 0 0 0 0 0 0 7.3989 5.0392 -2.3004 H 0 0 0 0 0 0 5.6880 4.9689 -1.8842 H 0 0 0 0 0 0 7.5365 2.5409 -2.2574 H 0 0 0 0 0 0 6.3360 3.0648 -3.4102 H 0 0 0 0 0 0 3.9106 2.7680 -2.9655 H 0 0 0 0 0 0 2.1948 1.4444 -1.7932 H 0 0 0 0 0 0 5.1748 0.1186 1.0523 H 0 0 0 0 0 0 6.8798 1.4572 -0.1241 H 0 0 0 0 0 0 3.1965 -1.8807 -1.4066 H 0 0 0 0 0 0 1.7392 -2.8058 -1.3226 H 0 0 0 0 0 0 0.0826 -2.7094 -3.2188 H 0 0 0 0 0 0 0.7088 -1.9619 -4.6826 H 0 0 0 0 0 0 1.6483 -3.2053 -3.8617 H 0 0 0 0 0 0 3.2527 -0.1621 -3.0850 H 0 0 0 0 0 0 1.9905 0.6150 2.4618 H 0 0 0 0 0 0 3.6091 2.0301 2.4985 H 0 0 0 0 0 0 4.7051 3.9333 3.5818 H 0 0 0 0 0 0 1.6060 6.5680 2.1422 H 0 0 0 0 0 0 0.4834 4.6589 1.0542 H 0 0 0 0 0 0 3.5559 6.6812 4.6289 H 0 0 0 0 0 0 5.0009 6.4056 3.6469 H 0 0 0 0 0 0 3.7324 7.4816 3.0621 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 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 15 1 0 0 0 9 11 1 0 0 0 11 46 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 21 2 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 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 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 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00778941 > 9_R_15_6_11_10 > 11_S_12_22_9_46 > 17_S_20_16_19_18 > 15.7089 > 5.57186e-05 > 1 > 9_R_15_6_11_10 > 11_S_12_22_9_46 > 17_S_20_16_19_18 > 9_R_15_6_11_10 > 11_S_12_22_9_46 > 17_S_20_16_19_18 > ZINC00778941-148 $$$$ ZINC00778941 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.2899 4.6130 -2.5793 C 0 0 0 0 0 0 6.2123 3.0976 -2.7925 C 0 0 0 0 0 0 5.0672 2.4760 -2.0176 C 0 0 0 0 0 0 3.7976 2.3430 -2.6141 C 0 0 0 0 0 0 2.7331 1.7736 -1.8911 C 0 0 0 0 0 0 2.9308 1.3271 -0.5644 C 0 0 0 0 0 0 4.2014 1.4695 0.0310 C 0 0 0 0 0 0 5.2644 2.0417 -0.6918 C 0 0 0 0 0 0 1.7929 0.6896 0.2260 C 0 0 1 0 0 0 2.1461 0.3706 1.2073 H 0 0 0 0 0 0 0.6103 1.6263 0.4086 C 0 0 0 0 0 0 -0.5270 1.0171 -0.2757 C 0 0 0 0 0 0 -0.0605 -0.3307 -0.8236 C 0 0 0 0 0 0 -0.7469 -1.1391 -1.4495 O 0 0 0 0 0 0 1.2256 -0.4716 -0.4628 N 0 0 0 0 0 0 2.0256 -1.6769 -0.6896 C 0 0 0 0 0 0 2.5765 -1.7537 -2.1286 C 0 0 2 0 0 0 1.9466 -1.2019 -2.8289 H 0 0 0 0 0 0 2.7037 -3.2005 -2.6166 C 0 0 0 0 0 0 3.8851 -1.2237 -2.1444 O 0 0 0 0 0 0 -1.6611 1.4907 -0.3915 O 0 0 0 0 0 0 0.5765 2.8040 1.0753 C 0 0 0 0 0 0 -0.5359 3.5499 1.1887 O 0 0 0 0 0 0 1.7248 3.3512 1.8091 C 0 0 0 0 0 0 2.2813 2.6573 2.9050 C 0 0 0 0 0 0 3.3987 3.1782 3.5858 C 0 0 0 0 0 0 3.9666 4.4023 3.1787 C 0 0 0 0 0 0 3.4028 5.1074 2.0962 C 0 0 0 0 0 0 2.2840 4.5852 1.4189 C 0 0 0 0 0 0 5.1687 4.9653 3.9079 C 0 0 0 0 0 0 6.4388 4.8542 -1.5263 H 0 0 0 0 0 0 7.1182 5.0445 -3.1414 H 0 0 0 0 0 0 5.3725 5.1030 -2.9068 H 0 0 0 0 0 0 7.1492 2.6296 -2.4870 H 0 0 0 0 0 0 6.0933 2.8757 -3.8538 H 0 0 0 0 0 0 3.6363 2.6822 -3.6276 H 0 0 0 0 0 0 1.7680 1.6829 -2.3683 H 0 0 0 0 0 0 4.3700 1.1475 1.0488 H 0 0 0 0 0 0 6.2317 2.1502 -0.2223 H 0 0 0 0 0 0 2.8278 -1.7558 0.0460 H 0 0 0 0 0 0 1.3781 -2.5362 -0.5025 H 0 0 0 0 0 0 1.7289 -3.6875 -2.6566 H 0 0 0 0 0 0 3.1298 -3.2400 -3.6197 H 0 0 0 0 0 0 3.3456 -3.7891 -1.9601 H 0 0 0 0 0 0 3.8561 -0.2945 -1.9413 H 0 0 0 0 0 0 -1.2317 3.1194 0.7037 H 0 0 0 0 0 0 1.8489 1.7235 3.2317 H 0 0 0 0 0 0 3.8144 2.6367 4.4232 H 0 0 0 0 0 0 3.8238 6.0505 1.7794 H 0 0 0 0 0 0 1.8587 5.1281 0.5874 H 0 0 0 0 0 0 4.8447 5.6343 4.7054 H 0 0 0 0 0 0 5.7673 4.1680 4.3493 H 0 0 0 0 0 0 5.8079 5.5270 3.2262 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 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 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 2 0 0 0 12 13 1 0 0 0 12 21 2 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 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 24 1 0 0 0 22 23 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00778941 > 9_S_15_11_6_10 > 17_S_20_16_19_18 > 27.4026 > 8.34367e-05 > 1 > 9_S_15_11_6_10 > 17_S_20_16_19_18 > 9_S_15_11_6_10 > 17_S_20_16_19_18 > ZINC00778941-149 $$$$ ZINC00778942 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.4023 2.7997 0.8087 C 0 0 0 0 0 0 0.8696 2.0582 0.3842 C 0 0 0 0 0 0 0.6041 0.5913 0.1087 C 0 0 0 0 0 0 0.7033 -0.3541 1.1489 C 0 0 0 0 0 0 0.4508 -1.7154 0.8946 C 0 0 0 0 0 0 0.0920 -2.1448 -0.4034 C 0 0 0 0 0 0 -0.0092 -1.1939 -1.4407 C 0 0 0 0 0 0 0.2449 0.1673 -1.1864 C 0 0 0 0 0 0 -0.1567 -3.6205 -0.7078 C 0 0 2 0 0 0 -0.6931 -3.7288 -1.6518 H 0 0 0 0 0 0 -0.8974 -4.3907 0.3619 C 0 0 0 0 0 0 -0.1185 -5.3543 0.8703 C 0 0 0 0 0 0 1.1443 -5.3596 0.1787 C 0 0 0 0 0 0 2.0705 -6.1434 0.3731 O 0 0 0 0 0 0 1.0919 -4.3888 -0.7540 N 0 0 0 0 0 0 2.0743 -4.1702 -1.8185 C 0 0 0 0 0 0 3.4946 -3.8492 -1.3095 C 0 0 2 0 0 0 3.9108 -4.7105 -0.7846 H 0 0 0 0 0 0 3.5707 -2.6136 -0.4040 C 0 0 0 0 0 0 4.2974 -3.6072 -2.4435 O 0 0 0 0 0 0 -0.3873 -6.2302 1.8496 O 0 0 0 0 0 0 -2.3075 -4.0798 0.7092 C 0 0 0 0 0 0 -2.6885 -2.9121 0.7852 O 0 0 0 0 0 0 -3.2677 -5.1987 0.9602 C 0 0 0 0 0 0 -3.1025 -6.4817 0.3844 C 0 0 0 0 0 0 -4.0320 -7.5085 0.6412 C 0 0 0 0 0 0 -5.1426 -7.2669 1.4734 C 0 0 0 0 0 0 -5.3222 -5.9906 2.0421 C 0 0 0 0 0 0 -4.3919 -4.9649 1.7851 C 0 0 0 0 0 0 -6.1439 -8.3697 1.7474 C 0 0 0 0 0 0 -1.1650 2.7468 0.0312 H 0 0 0 0 0 0 -0.8234 2.3680 1.7171 H 0 0 0 0 0 0 -0.1953 3.8520 1.0032 H 0 0 0 0 0 0 1.6295 2.1468 1.1616 H 0 0 0 0 0 0 1.2909 2.5221 -0.5086 H 0 0 0 0 0 0 0.9694 -0.0375 2.1470 H 0 0 0 0 0 0 0.5343 -2.4236 1.7056 H 0 0 0 0 0 0 -0.2791 -1.5025 -2.4401 H 0 0 0 0 0 0 0.1602 0.8853 -1.9892 H 0 0 0 0 0 0 2.1053 -5.0640 -2.4436 H 0 0 0 0 0 0 1.7288 -3.3626 -2.4651 H 0 0 0 0 0 0 3.1367 -1.7372 -0.8879 H 0 0 0 0 0 0 3.0317 -2.7770 0.5286 H 0 0 0 0 0 0 4.6003 -2.3739 -0.1388 H 0 0 0 0 0 0 5.1979 -3.5180 -2.1683 H 0 0 0 0 0 0 0.3881 -6.7712 1.9405 H 0 0 0 0 0 0 -2.2663 -6.6936 -0.2647 H 0 0 0 0 0 0 -3.8892 -8.4818 0.1941 H 0 0 0 0 0 0 -6.1737 -5.7903 2.6765 H 0 0 0 0 0 0 -4.5445 -3.9899 2.2273 H 0 0 0 0 0 0 -6.9395 -8.3485 1.0024 H 0 0 0 0 0 0 -5.6651 -9.3487 1.7123 H 0 0 0 0 0 0 -6.5931 -8.2511 2.7339 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 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 15 1 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 21 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 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 46 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 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00778942 > 9_R_15_11_6_10 > 17_S_20_16_19_18 > 22.148 > 0.000110131 > 1 > 9_R_15_11_6_10 > 17_S_20_16_19_18 > 9_R_15_11_6_10 > 17_S_20_16_19_18 > ZINC00778942-150 $$$$ ZINC00778942 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.1328 0.5808 -0.5196 C 0 0 0 0 0 0 -1.8669 0.4664 -1.3757 C 0 0 0 0 0 0 -1.1955 -0.8829 -1.2116 C 0 0 0 0 0 0 -0.2215 -1.0715 -0.2113 C 0 0 0 0 0 0 0.3888 -2.3286 -0.0469 C 0 0 0 0 0 0 0.0304 -3.4127 -0.8802 C 0 0 0 0 0 0 -0.9452 -3.2174 -1.8813 C 0 0 0 0 0 0 -1.5552 -1.9596 -2.0463 C 0 0 0 0 0 0 0.6581 -4.7976 -0.7035 C 0 0 2 0 0 0 0.5798 -5.2865 -1.6769 H 0 0 0 0 0 0 -0.0500 -5.7157 0.3288 C 0 0 1 0 0 0 1.1052 -6.6083 0.7406 C 0 0 0 0 0 0 2.4100 -5.8810 0.4195 C 0 0 0 0 0 0 3.5387 -6.2105 0.7897 O 0 0 0 0 0 0 2.0882 -4.8392 -0.3655 N 0 0 0 0 0 0 3.0725 -3.9863 -1.0422 C 0 0 0 0 0 0 3.9356 -3.1812 -0.0475 C 0 0 2 0 0 0 3.3956 -2.9891 0.8813 H 0 0 0 0 0 0 4.4038 -1.8465 -0.6364 C 0 0 0 0 0 0 5.1013 -3.9220 0.2353 O 0 0 0 0 0 0 0.9888 -7.7516 1.1872 O 0 0 0 0 0 0 -0.5719 -4.9955 1.5922 C 0 0 0 0 0 0 0.2226 -4.5547 2.4283 O 0 0 0 0 0 0 -2.0477 -4.8292 1.7365 C 0 0 0 0 0 0 -2.9316 -4.9172 0.6340 C 0 0 0 0 0 0 -4.3162 -4.7277 0.8100 C 0 0 0 0 0 0 -4.8362 -4.4414 2.0873 C 0 0 0 0 0 0 -3.9626 -4.3348 3.1870 C 0 0 0 0 0 0 -2.5782 -4.5221 3.0102 C 0 0 0 0 0 0 -6.3246 -4.2331 2.2751 C 0 0 0 0 0 0 -3.8626 -0.1819 -0.7928 H 0 0 0 0 0 0 -2.9030 0.4567 0.5392 H 0 0 0 0 0 0 -3.6040 1.5554 -0.6470 H 0 0 0 0 0 0 -1.1629 1.2549 -1.1065 H 0 0 0 0 0 0 -2.1123 0.6224 -2.4270 H 0 0 0 0 0 0 0.0519 -0.2554 0.4423 H 0 0 0 0 0 0 1.1158 -2.4559 0.7420 H 0 0 0 0 0 0 -1.2393 -4.0307 -2.5290 H 0 0 0 0 0 0 -2.3063 -1.8242 -2.8114 H 0 0 0 0 0 0 3.6976 -4.5892 -1.7038 H 0 0 0 0 0 0 2.5452 -3.2972 -1.7023 H 0 0 0 0 0 0 4.9740 -1.9938 -1.5542 H 0 0 0 0 0 0 3.5565 -1.2004 -0.8682 H 0 0 0 0 0 0 5.0417 -1.3108 0.0675 H 0 0 0 0 0 0 4.8428 -4.7727 0.5851 H 0 0 0 0 0 0 -0.8316 -6.3192 -0.1277 H 0 0 0 0 0 0 -2.5703 -5.1088 -0.3643 H 0 0 0 0 0 0 -4.9773 -4.7945 -0.0423 H 0 0 0 0 0 0 -4.3478 -4.1046 4.1702 H 0 0 0 0 0 0 -1.9209 -4.4301 3.8643 H 0 0 0 0 0 0 -6.5768 -3.1811 2.1403 H 0 0 0 0 0 0 -6.8947 -4.8191 1.5538 H 0 0 0 0 0 0 -6.6370 -4.5360 3.2750 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 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 15 1 0 0 0 9 11 1 0 0 0 11 46 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 21 2 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 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 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 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00778942 > 9_S_15_6_11_10 > 11_R_12_22_9_46 > 17_S_20_16_19_18 > 13.2813 > 9.67675e-05 > 1 > 9_S_15_6_11_10 > 11_R_12_22_9_46 > 17_S_20_16_19_18 > 9_S_15_6_11_10 > 11_R_12_22_9_46 > 17_S_20_16_19_18 > ZINC00778942-151 $$$$ ZINC00778942 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.3167 1.1671 1.0669 C 0 0 0 0 0 0 -1.2450 0.8814 0.0097 C 0 0 0 0 0 0 -0.7743 -0.5588 0.0583 C 0 0 0 0 0 0 0.3325 -0.9168 0.8540 C 0 0 0 0 0 0 0.7568 -2.2576 0.9135 C 0 0 0 0 0 0 0.0806 -3.2538 0.1731 C 0 0 0 0 0 0 -1.0267 -2.8900 -0.6221 C 0 0 0 0 0 0 -1.4533 -1.5500 -0.6781 C 0 0 0 0 0 0 0.5168 -4.7148 0.2434 C 0 0 2 0 0 0 -0.0416 -5.3070 -0.4823 H 0 0 0 0 0 0 0.2962 -5.3052 1.6257 C 0 0 0 0 0 0 1.6065 -5.6866 2.1416 C 0 0 0 0 0 0 2.6259 -5.4401 1.0324 C 0 0 0 0 0 0 3.8163 -5.7553 1.0753 O 0 0 0 0 0 0 1.9514 -4.9101 -0.0051 N 0 0 0 0 0 0 2.5352 -4.6725 -1.3308 C 0 0 0 0 0 0 2.9100 -3.1975 -1.5777 C 0 0 2 0 0 0 2.0276 -2.5617 -1.5114 H 0 0 0 0 0 0 3.5409 -2.9960 -2.9593 C 0 0 0 0 0 0 3.8492 -2.7842 -0.6095 O 0 0 0 0 0 0 1.8519 -6.1507 3.2598 O 0 0 0 0 0 0 -0.8752 -5.4809 2.2820 C 0 0 0 0 0 0 -0.9538 -6.0351 3.5040 O 0 0 0 0 0 0 -2.1854 -5.1655 1.7002 C 0 0 0 0 0 0 -2.6588 -5.8625 0.5680 C 0 0 0 0 0 0 -3.9077 -5.5391 0.0029 C 0 0 0 0 0 0 -4.6978 -4.5194 0.5714 C 0 0 0 0 0 0 -4.2343 -3.8306 1.7106 C 0 0 0 0 0 0 -2.9866 -4.1583 2.2753 C 0 0 0 0 0 0 -6.0385 -4.1645 -0.0368 C 0 0 0 0 0 0 -3.1910 0.5318 0.9214 H 0 0 0 0 0 0 -1.9352 0.9829 2.0717 H 0 0 0 0 0 0 -2.6459 2.2051 1.0195 H 0 0 0 0 0 0 -0.3923 1.5459 0.1546 H 0 0 0 0 0 0 -1.6359 1.0985 -0.9852 H 0 0 0 0 0 0 0.8556 -0.1659 1.4285 H 0 0 0 0 0 0 1.6089 -2.5124 1.5275 H 0 0 0 0 0 0 -1.5706 -3.6391 -1.1793 H 0 0 0 0 0 0 -2.3123 -1.2885 -1.2790 H 0 0 0 0 0 0 3.4164 -5.3032 -1.4666 H 0 0 0 0 0 0 1.8195 -4.9971 -2.0866 H 0 0 0 0 0 0 4.4530 -3.5844 -3.0693 H 0 0 0 0 0 0 2.8541 -3.2999 -3.7499 H 0 0 0 0 0 0 3.7955 -1.9502 -3.1333 H 0 0 0 0 0 0 4.0241 -1.8616 -0.7203 H 0 0 0 0 0 0 -0.0686 -6.2205 3.7996 H 0 0 0 0 0 0 -2.0653 -6.6518 0.1314 H 0 0 0 0 0 0 -4.2570 -6.0791 -0.8652 H 0 0 0 0 0 0 -4.8307 -3.0482 2.1571 H 0 0 0 0 0 0 -2.6342 -3.6254 3.1465 H 0 0 0 0 0 0 -5.9225 -3.3522 -0.7546 H 0 0 0 0 0 0 -6.4734 -5.0210 -0.5527 H 0 0 0 0 0 0 -6.7411 -3.8450 0.7335 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 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 15 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 22 2 0 0 0 12 13 1 0 0 0 12 21 2 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 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 22 24 1 0 0 0 22 23 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00778942 > 9_R_15_11_6_10 > 17_S_20_16_19_18 > 31.5864 > 7.36671e-05 > 1 > 9_R_15_11_6_10 > 17_S_20_16_19_18 > 9_R_15_11_6_10 > 17_S_20_16_19_18 > ZINC00778942-152 $$$$ ZINC00778943 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.2479 3.7160 -2.6550 C 0 0 0 0 0 0 1.5590 2.2982 -2.1723 C 0 0 0 0 0 0 0.3306 1.6374 -1.9068 O 0 0 0 0 0 0 0.3714 0.3274 -1.4819 C 0 0 0 0 0 0 1.5637 -0.4000 -1.2438 C 0 0 0 0 0 0 1.5089 -1.7385 -0.8093 C 0 0 0 0 0 0 0.2643 -2.3719 -0.6016 C 0 0 0 0 0 0 -0.9231 -1.6520 -0.8445 C 0 0 0 0 0 0 -0.8657 -0.3142 -1.2780 C 0 0 0 0 0 0 0.1793 -3.8244 -0.1426 C 0 0 1 0 0 0 -0.7945 -4.0078 0.3113 H 0 0 0 0 0 0 0.4330 -4.8274 -1.2406 C 0 0 0 0 0 0 1.4401 -5.6455 -0.9219 C 0 0 0 0 0 0 1.9495 -5.2783 0.3742 C 0 0 0 0 0 0 2.8653 -5.8278 0.9827 O 0 0 0 0 0 0 1.2200 -4.2310 0.8061 N 0 0 0 0 0 0 1.3216 -3.6180 2.1289 C 0 0 0 0 0 0 0.6123 -4.4756 3.1917 C 0 0 1 0 0 0 0.9135 -5.5213 3.1015 H 0 0 0 0 0 0 0.9112 -4.0016 4.6174 C 0 0 0 0 0 0 -0.7831 -4.3826 2.9912 O 0 0 0 0 0 0 1.9507 -6.6638 -1.6296 O 0 0 0 0 0 0 -0.3487 -4.8423 -2.4934 C 0 0 0 0 0 0 0.2060 -4.7273 -3.5870 O 0 0 0 0 0 0 -1.8339 -4.9419 -2.3811 C 0 0 0 0 0 0 -2.4653 -5.5151 -1.2506 C 0 0 0 0 0 0 -3.8701 -5.5666 -1.1655 C 0 0 0 0 0 0 -4.6627 -5.0484 -2.2086 C 0 0 0 0 0 0 -4.0428 -4.4856 -3.3416 C 0 0 0 0 0 0 -2.6380 -4.4343 -3.4265 C 0 0 0 0 0 0 -6.1734 -5.1077 -2.1191 C 0 0 0 0 0 0 0.6939 4.2723 -1.8988 H 0 0 0 0 0 0 2.1640 4.2649 -2.8727 H 0 0 0 0 0 0 0.6453 3.6942 -3.5633 H 0 0 0 0 0 0 2.1697 2.3441 -1.2693 H 0 0 0 0 0 0 2.1209 1.7643 -2.9404 H 0 0 0 0 0 0 2.5354 0.0454 -1.3911 H 0 0 0 0 0 0 2.4325 -2.2741 -0.6444 H 0 0 0 0 0 0 -1.8869 -2.1223 -0.7067 H 0 0 0 0 0 0 -1.7813 0.2284 -1.4629 H 0 0 0 0 0 0 2.3802 -3.5232 2.3782 H 0 0 0 0 0 0 0.9239 -2.6026 2.1117 H 0 0 0 0 0 0 0.6225 -2.9613 4.7704 H 0 0 0 0 0 0 0.3815 -4.6094 5.3522 H 0 0 0 0 0 0 1.9763 -4.0840 4.8373 H 0 0 0 0 0 0 -1.0701 -3.5072 3.2070 H 0 0 0 0 0 0 2.6658 -7.0130 -1.1122 H 0 0 0 0 0 0 -1.8855 -5.9358 -0.4418 H 0 0 0 0 0 0 -4.3358 -6.0111 -0.2973 H 0 0 0 0 0 0 -4.6396 -4.0913 -4.1517 H 0 0 0 0 0 0 -2.1753 -3.9959 -4.3005 H 0 0 0 0 0 0 -6.5400 -6.0320 -2.5660 H 0 0 0 0 0 0 -6.5048 -5.0724 -1.0809 H 0 0 0 0 0 0 -6.6277 -4.2676 -2.6453 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 22 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 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 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778943 > 10_S_16_12_7_11 > 18_R_21_17_20_19 > 24.8682 > 6.80897e-05 > 1 > 10_S_16_12_7_11 > 18_R_21_17_20_19 > 10_S_16_12_7_11 > 18_R_21_17_20_19 > ZINC00778943-153 $$$$ ZINC00778943 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1946 2.9708 -2.7043 C 0 0 0 0 0 0 0.2506 1.5645 -2.2996 C 0 0 0 0 0 0 -0.6473 1.0786 -1.3125 O 0 0 0 0 0 0 -0.4545 -0.1952 -0.8245 C 0 0 0 0 0 0 0.6193 -1.0407 -1.1966 C 0 0 0 0 0 0 0.7351 -2.3308 -0.6450 C 0 0 0 0 0 0 -0.2189 -2.8026 0.2841 C 0 0 0 0 0 0 -1.2866 -1.9603 0.6562 C 0 0 0 0 0 0 -1.3986 -0.6696 0.1063 C 0 0 0 0 0 0 -0.1263 -4.2102 0.8796 C 0 0 1 0 0 0 -0.6727 -4.1735 1.8243 H 0 0 0 0 0 0 -0.7756 -5.3377 0.0332 C 0 0 2 0 0 0 0.0555 -6.5294 0.4703 C 0 0 0 0 0 0 1.3670 -6.0115 1.0576 C 0 0 0 0 0 0 2.3477 -6.6917 1.3625 O 0 0 0 0 0 0 1.2205 -4.6874 1.2217 N 0 0 0 0 0 0 2.1783 -3.8512 1.9523 C 0 0 0 0 0 0 2.0162 -4.0142 3.4747 C 0 0 1 0 0 0 1.9565 -5.0707 3.7439 H 0 0 0 0 0 0 3.1698 -3.3758 4.2547 C 0 0 0 0 0 0 0.8229 -3.3700 3.8710 O 0 0 0 0 0 0 -0.3126 -7.7051 0.4104 O 0 0 0 0 0 0 -0.6241 -5.1809 -1.4956 C 0 0 0 0 0 0 0.4771 -5.3370 -2.0320 O 0 0 0 0 0 0 -1.8385 -4.8037 -2.2762 C 0 0 0 0 0 0 -2.9684 -4.1995 -1.6737 C 0 0 0 0 0 0 -4.0848 -3.8355 -2.4515 C 0 0 0 0 0 0 -4.0848 -4.0612 -3.8419 C 0 0 0 0 0 0 -2.9599 -4.6500 -4.4518 C 0 0 0 0 0 0 -1.8429 -5.0116 -3.6743 C 0 0 0 0 0 0 -5.2867 -3.6709 -4.6768 C 0 0 0 0 0 0 -0.1879 3.6437 -1.8466 H 0 0 0 0 0 0 0.4673 3.3871 -3.4635 H 0 0 0 0 0 0 -1.2059 2.9568 -3.1113 H 0 0 0 0 0 0 1.2671 1.6012 -1.9047 H 0 0 0 0 0 0 0.2453 0.9122 -3.1744 H 0 0 0 0 0 0 1.3669 -0.7253 -1.9081 H 0 0 0 0 0 0 1.5570 -2.9617 -0.9541 H 0 0 0 0 0 0 -2.0290 -2.2952 1.3663 H 0 0 0 0 0 0 -2.2211 -0.0320 0.3966 H 0 0 0 0 0 0 3.1853 -4.1556 1.6592 H 0 0 0 0 0 0 2.0960 -2.8031 1.6668 H 0 0 0 0 0 0 3.2742 -2.3134 4.0325 H 0 0 0 0 0 0 3.0222 -3.4817 5.3303 H 0 0 0 0 0 0 4.1164 -3.8588 4.0095 H 0 0 0 0 0 0 0.9227 -2.4358 3.7562 H 0 0 0 0 0 0 -1.8156 -5.5039 0.3059 H 0 0 0 0 0 0 -2.9970 -3.9859 -0.6165 H 0 0 0 0 0 0 -4.9393 -3.3749 -1.9766 H 0 0 0 0 0 0 -2.9457 -4.8246 -5.5182 H 0 0 0 0 0 0 -0.9846 -5.4562 -4.1596 H 0 0 0 0 0 0 -5.9989 -4.4952 -4.7190 H 0 0 0 0 0 0 -5.7903 -2.8020 -4.2521 H 0 0 0 0 0 0 -4.9893 -3.4211 -5.6957 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 47 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 22 2 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 23 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 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778943 > 10_R_16_7_12_11 > 12_S_13_23_10_47 > 18_R_21_17_20_19 > 15.4144 > 8.42352e-05 > 1 > 10_R_16_7_12_11 > 12_S_13_23_10_47 > 18_R_21_17_20_19 > 10_R_16_7_12_11 > 12_S_13_23_10_47 > 18_R_21_17_20_19 > ZINC00778943-154 $$$$ ZINC00778943 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.1807 3.3620 -2.7546 C 0 0 0 0 0 0 0.7001 1.9887 -2.3254 C 0 0 0 0 0 0 -0.3937 1.2341 -1.8250 O 0 0 0 0 0 0 -0.1576 -0.0527 -1.3930 C 0 0 0 0 0 0 1.1157 -0.6737 -1.3860 C 0 0 0 0 0 0 1.2623 -1.9974 -0.9279 C 0 0 0 0 0 0 0.1424 -2.7243 -0.4661 C 0 0 0 0 0 0 -1.1242 -2.1051 -0.4709 C 0 0 0 0 0 0 -1.2692 -0.7835 -0.9319 C 0 0 0 0 0 0 0.2808 -4.1643 0.0270 C 0 0 1 0 0 0 -0.6176 -4.4613 0.5690 H 0 0 0 0 0 0 0.5225 -5.1547 -1.1012 C 0 0 0 0 0 0 1.8385 -5.7464 -0.8752 C 0 0 0 0 0 0 2.3673 -5.1937 0.4458 C 0 0 0 0 0 0 3.4328 -5.4931 0.9874 O 0 0 0 0 0 0 1.4358 -4.3464 0.9103 N 0 0 0 0 0 0 1.4926 -3.6792 2.2110 C 0 0 0 0 0 0 1.0510 -4.6295 3.3376 C 0 0 1 0 0 0 1.5487 -5.5965 3.2380 H 0 0 0 0 0 0 1.3514 -4.0646 4.7294 C 0 0 0 0 0 0 -0.3456 -4.8196 3.2421 O 0 0 0 0 0 0 2.4238 -6.5521 -1.6057 O 0 0 0 0 0 0 -0.3066 -5.4828 -2.1205 C 0 0 0 0 0 0 0.0084 -6.3974 -3.0539 O 0 0 0 0 0 0 -1.6680 -4.9531 -2.2635 C 0 0 0 0 0 0 -2.6501 -5.2166 -1.2846 C 0 0 0 0 0 0 -3.9491 -4.6894 -1.4184 C 0 0 0 0 0 0 -4.2785 -3.8974 -2.5369 C 0 0 0 0 0 0 -3.3058 -3.6480 -3.5262 C 0 0 0 0 0 0 -2.0085 -4.1790 -3.3915 C 0 0 0 0 0 0 -5.6741 -3.3281 -2.6840 C 0 0 0 0 0 0 -0.2676 3.8895 -1.9125 H 0 0 0 0 0 0 0.9878 3.9801 -3.1476 H 0 0 0 0 0 0 -0.5779 3.2657 -3.5316 H 0 0 0 0 0 0 1.4634 2.1097 -1.5553 H 0 0 0 0 0 0 1.1519 1.4839 -3.1808 H 0 0 0 0 0 0 1.9975 -0.1561 -1.7305 H 0 0 0 0 0 0 2.2446 -2.4461 -0.9393 H 0 0 0 0 0 0 -1.9988 -2.6431 -0.1347 H 0 0 0 0 0 0 -2.2469 -0.3244 -0.9387 H 0 0 0 0 0 0 2.5209 -3.3556 2.3848 H 0 0 0 0 0 0 0.8905 -2.7697 2.2044 H 0 0 0 0 0 0 0.8732 -3.0979 4.8897 H 0 0 0 0 0 0 1.0085 -4.7438 5.5112 H 0 0 0 0 0 0 2.4247 -3.9285 4.8680 H 0 0 0 0 0 0 -0.7851 -4.0230 3.5018 H 0 0 0 0 0 0 0.8881 -6.7112 -2.8736 H 0 0 0 0 0 0 -2.4103 -5.8284 -0.4273 H 0 0 0 0 0 0 -4.6906 -4.8993 -0.6611 H 0 0 0 0 0 0 -3.5484 -3.0499 -4.3927 H 0 0 0 0 0 0 -1.2662 -3.9830 -4.1515 H 0 0 0 0 0 0 -6.2961 -4.0055 -3.2696 H 0 0 0 0 0 0 -6.1433 -3.1851 -1.7103 H 0 0 0 0 0 0 -5.6475 -2.3622 -3.1892 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 2 0 0 0 13 14 1 0 0 0 13 22 2 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 23 25 1 0 0 0 23 24 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778943 > 10_S_16_12_7_11 > 18_R_21_17_20_19 > 29.421 > 7.23207e-05 > 1 > 10_S_16_12_7_11 > 18_R_21_17_20_19 > 10_S_16_12_7_11 > 18_R_21_17_20_19 > ZINC00778943-155 $$$$ ZINC00778944 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.4576 0.8283 7.6071 C 0 0 0 0 0 0 7.0846 0.8132 6.9331 C 0 0 0 0 0 0 6.9919 1.9468 6.0832 O 0 0 0 0 0 0 5.8178 2.1514 5.3917 C 0 0 0 0 0 0 5.7387 3.3142 4.6013 C 0 0 0 0 0 0 4.5792 3.6063 3.8583 C 0 0 0 0 0 0 3.4742 2.7318 3.8919 C 0 0 0 0 0 0 3.5439 1.5656 4.6854 C 0 0 0 0 0 0 4.7046 1.2758 5.4284 C 0 0 0 0 0 0 2.2262 3.0566 3.0738 C 0 0 2 0 0 0 2.4267 3.8719 2.3772 H 0 0 0 0 0 0 1.0022 3.4047 3.8896 C 0 0 0 0 0 0 0.0195 2.5214 3.6686 C 0 0 0 0 0 0 0.4590 1.5572 2.6945 C 0 0 0 0 0 0 -0.1968 0.6157 2.2512 O 0 0 0 0 0 0 1.7123 1.8972 2.3387 N 0 0 0 0 0 0 2.4900 1.2481 1.2837 C 0 0 0 0 0 0 2.3912 2.0208 -0.0431 C 0 0 1 0 0 0 2.7626 3.0380 0.0919 H 0 0 0 0 0 0 3.1940 1.3539 -1.1641 C 0 0 0 0 0 0 1.0420 2.0973 -0.4529 O 0 0 0 0 0 0 -1.2059 2.4669 4.2108 O 0 0 0 0 0 0 0.9604 4.6104 4.7543 C 0 0 0 0 0 0 1.9280 4.9121 5.4529 O 0 0 0 0 0 0 -0.2669 5.4648 4.7629 C 0 0 0 0 0 0 -1.1529 5.5266 3.6600 C 0 0 0 0 0 0 -2.2965 6.3478 3.7039 C 0 0 0 0 0 0 -2.5677 7.1244 4.8475 C 0 0 0 0 0 0 -1.6890 7.0749 5.9475 C 0 0 0 0 0 0 -0.5460 6.2533 5.9028 C 0 0 0 0 0 0 -3.7990 8.0050 4.8960 C 0 0 0 0 0 0 9.2559 0.7910 6.8657 H 0 0 0 0 0 0 8.5910 1.7350 8.1975 H 0 0 0 0 0 0 8.5762 -0.0266 8.2726 H 0 0 0 0 0 0 6.3024 0.8419 7.6935 H 0 0 0 0 0 0 6.9694 -0.1056 6.3561 H 0 0 0 0 0 0 6.5784 3.9929 4.5717 H 0 0 0 0 0 0 4.5441 4.5115 3.2699 H 0 0 0 0 0 0 2.7071 0.8847 4.7344 H 0 0 0 0 0 0 4.7148 0.3748 6.0217 H 0 0 0 0 0 0 2.1604 0.2154 1.1546 H 0 0 0 0 0 0 3.5329 1.1889 1.5978 H 0 0 0 0 0 0 3.1113 1.9185 -2.0937 H 0 0 0 0 0 0 4.2527 1.3014 -0.9079 H 0 0 0 0 0 0 2.8496 0.3379 -1.3596 H 0 0 0 0 0 0 0.6578 1.2310 -0.4350 H 0 0 0 0 0 0 -1.6373 1.7197 3.8138 H 0 0 0 0 0 0 -0.9655 4.9512 2.7657 H 0 0 0 0 0 0 -2.9633 6.3791 2.8541 H 0 0 0 0 0 0 -1.8855 7.6660 6.8305 H 0 0 0 0 0 0 0.1207 6.2281 6.7539 H 0 0 0 0 0 0 -4.0705 8.3510 3.8983 H 0 0 0 0 0 0 -4.6416 7.4500 5.3090 H 0 0 0 0 0 0 -3.6258 8.8822 5.5200 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 22 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 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 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778944 > 10_R_16_12_7_11 > 18_R_21_17_20_19 > 24.2536 > 8.66623e-05 > 1 > 10_R_16_12_7_11 > 18_R_21_17_20_19 > 10_R_16_12_7_11 > 18_R_21_17_20_19 > ZINC00778944-156 $$$$ ZINC00778944 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.4002 3.7244 7.1324 C 0 0 0 0 0 0 6.1491 3.1087 6.5037 C 0 0 0 0 0 0 5.8113 3.8641 5.3496 O 0 0 0 0 0 0 4.6900 3.5012 4.6364 C 0 0 0 0 0 0 4.3528 4.3035 3.5294 C 0 0 0 0 0 0 3.2218 4.0134 2.7436 C 0 0 0 0 0 0 2.4054 2.9057 3.0518 C 0 0 0 0 0 0 2.7405 2.0944 4.1586 C 0 0 0 0 0 0 3.8704 2.3882 4.9454 C 0 0 0 0 0 0 1.1690 2.6202 2.1958 C 0 0 2 0 0 0 1.3571 3.0921 1.2288 H 0 0 0 0 0 0 -0.1648 3.2126 2.7215 C 0 0 1 0 0 0 -1.1576 2.2428 2.1086 C 0 0 0 0 0 0 -0.4181 0.9510 1.7633 C 0 0 0 0 0 0 -0.9347 -0.1056 1.3948 O 0 0 0 0 0 0 0.8938 1.2089 1.8951 N 0 0 0 0 0 0 1.9466 0.2868 1.4511 C 0 0 0 0 0 0 2.5810 0.7398 0.1235 C 0 0 1 0 0 0 3.0871 1.6964 0.2647 H 0 0 0 0 0 0 3.6012 -0.2690 -0.4122 C 0 0 0 0 0 0 1.5710 0.9182 -0.8480 O 0 0 0 0 0 0 -2.3433 2.4974 1.8833 O 0 0 0 0 0 0 -0.3387 3.1758 4.2552 C 0 0 0 0 0 0 -0.5191 2.1015 4.8367 O 0 0 0 0 0 0 -0.2424 4.4688 4.9931 C 0 0 0 0 0 0 0.3938 5.6081 4.4436 C 0 0 0 0 0 0 0.4861 6.8026 5.1842 C 0 0 0 0 0 0 -0.0493 6.8739 6.4851 C 0 0 0 0 0 0 -0.6686 5.7402 7.0465 C 0 0 0 0 0 0 -0.7586 4.5453 6.3067 C 0 0 0 0 0 0 0.0546 8.1576 7.2821 C 0 0 0 0 0 0 8.2359 3.7089 6.4326 H 0 0 0 0 0 0 7.2220 4.7611 7.4186 H 0 0 0 0 0 0 7.6993 3.1759 8.0255 H 0 0 0 0 0 0 5.3299 3.1264 7.2243 H 0 0 0 0 0 0 6.3473 2.0701 6.2344 H 0 0 0 0 0 0 4.9718 5.1547 3.2858 H 0 0 0 0 0 0 2.9897 4.6518 1.9032 H 0 0 0 0 0 0 2.1235 1.2470 4.4237 H 0 0 0 0 0 0 4.0835 1.7452 5.7855 H 0 0 0 0 0 0 1.5455 -0.7236 1.3483 H 0 0 0 0 0 0 2.7164 0.2108 2.2182 H 0 0 0 0 0 0 4.0389 0.0770 -1.3495 H 0 0 0 0 0 0 4.4182 -0.4101 0.2962 H 0 0 0 0 0 0 3.1493 -1.2444 -0.5951 H 0 0 0 0 0 0 1.0934 0.1061 -0.9561 H 0 0 0 0 0 0 -0.3485 4.2121 2.3329 H 0 0 0 0 0 0 0.8386 5.5862 3.4608 H 0 0 0 0 0 0 0.9781 7.6624 4.7521 H 0 0 0 0 0 0 -1.0737 5.7788 8.0476 H 0 0 0 0 0 0 -1.2321 3.6823 6.7549 H 0 0 0 0 0 0 0.9846 8.1725 7.8508 H 0 0 0 0 0 0 0.0393 9.0270 6.6242 H 0 0 0 0 0 0 -0.7773 8.2511 7.9808 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 47 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 22 2 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 23 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 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778944 > 10_S_16_7_12_11 > 12_R_13_23_10_47 > 18_R_21_17_20_19 > 16.2485 > 9.8089e-05 > 1 > 10_S_16_7_12_11 > 12_R_13_23_10_47 > 18_R_21_17_20_19 > 10_S_16_7_12_11 > 12_R_13_23_10_47 > 18_R_21_17_20_19 > ZINC00778944-157 $$$$ ZINC00778944 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 7.7501 3.4246 7.4004 C 0 0 0 0 0 0 6.5656 2.7287 6.7278 C 0 0 0 0 0 0 5.8483 3.6958 5.9752 O 0 0 0 0 0 0 4.7230 3.2899 5.2918 C 0 0 0 0 0 0 4.0196 4.2796 4.5789 C 0 0 0 0 0 0 2.8587 3.9585 3.8512 C 0 0 0 0 0 0 2.3761 2.6341 3.8264 C 0 0 0 0 0 0 3.0761 1.6358 4.5398 C 0 0 0 0 0 0 4.2394 1.9586 5.2650 C 0 0 0 0 0 0 1.1076 2.3032 3.0418 C 0 0 2 0 0 0 0.8516 3.1307 2.3795 H 0 0 0 0 0 0 -0.0856 2.0139 3.9389 C 0 0 0 0 0 0 -0.4848 0.6316 3.6881 C 0 0 0 0 0 0 0.4039 0.0956 2.5691 C 0 0 0 0 0 0 0.3383 -1.0252 2.0593 O 0 0 0 0 0 0 1.2470 1.0869 2.2362 N 0 0 0 0 0 0 2.1966 1.0225 1.1231 C 0 0 0 0 0 0 1.6489 1.7311 -0.1284 C 0 0 1 0 0 0 1.4925 2.7897 0.0855 H 0 0 0 0 0 0 2.5961 1.6131 -1.3261 C 0 0 0 0 0 0 0.4032 1.1723 -0.4886 O 0 0 0 0 0 0 -1.3766 0.0020 4.2657 O 0 0 0 0 0 0 -0.7118 2.8548 4.7960 C 0 0 0 0 0 0 -1.7803 2.4935 5.5269 O 0 0 0 0 0 0 -0.3534 4.2694 4.9507 C 0 0 0 0 0 0 -0.5008 5.1708 3.8748 C 0 0 0 0 0 0 -0.1358 6.5229 4.0231 C 0 0 0 0 0 0 0.3728 6.9865 5.2534 C 0 0 0 0 0 0 0.5067 6.0923 6.3348 C 0 0 0 0 0 0 0.1378 4.7416 6.1848 C 0 0 0 0 0 0 0.7734 8.4381 5.4150 C 0 0 0 0 0 0 8.4130 3.8698 6.6583 H 0 0 0 0 0 0 7.4090 4.2192 8.0643 H 0 0 0 0 0 0 8.3334 2.7194 7.9924 H 0 0 0 0 0 0 5.9220 2.2833 7.4881 H 0 0 0 0 0 0 6.9296 1.9326 6.0765 H 0 0 0 0 0 0 4.3736 5.3000 4.5972 H 0 0 0 0 0 0 2.3352 4.7440 3.3255 H 0 0 0 0 0 0 2.7282 0.6133 4.5423 H 0 0 0 0 0 0 4.7421 1.1653 5.7962 H 0 0 0 0 0 0 2.4418 -0.0172 0.8968 H 0 0 0 0 0 0 3.1361 1.4864 1.4265 H 0 0 0 0 0 0 2.1895 2.1263 -2.1985 H 0 0 0 0 0 0 3.5640 2.0638 -1.1044 H 0 0 0 0 0 0 2.7706 0.5729 -1.6031 H 0 0 0 0 0 0 0.4893 0.2310 -0.5658 H 0 0 0 0 0 0 -1.9636 1.5773 5.3481 H 0 0 0 0 0 0 -0.8987 4.8274 2.9313 H 0 0 0 0 0 0 -0.2510 7.2014 3.1902 H 0 0 0 0 0 0 0.8926 6.4361 7.2836 H 0 0 0 0 0 0 0.2437 4.0602 7.0164 H 0 0 0 0 0 0 1.8370 8.5597 5.2093 H 0 0 0 0 0 0 0.2148 9.0773 4.7308 H 0 0 0 0 0 0 0.5780 8.7829 6.4309 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 2 0 0 0 13 14 1 0 0 0 13 22 2 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 23 25 1 0 0 0 23 24 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778944 > 10_R_16_12_7_11 > 18_R_21_17_20_19 > 30.3242 > 7.00954e-05 > 1 > 10_R_16_12_7_11 > 18_R_21_17_20_19 > 10_R_16_12_7_11 > 18_R_21_17_20_19 > ZINC00778944-158 $$$$ ZINC00778945 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.9355 7.5386 2.6398 C 0 0 0 0 0 0 1.7493 6.6320 2.3072 C 0 0 0 0 0 0 2.2260 5.5361 1.5406 O 0 0 0 0 0 0 1.3249 4.5690 1.1516 C 0 0 0 0 0 0 1.8399 3.4679 0.4406 C 0 0 0 0 0 0 0.9948 2.4315 0.0009 C 0 0 0 0 0 0 -0.3890 2.4823 0.2644 C 0 0 0 0 0 0 -0.9128 3.5811 0.9805 C 0 0 0 0 0 0 -0.0654 4.6165 1.4200 C 0 0 0 0 0 0 -1.2953 1.3553 -0.2263 C 0 0 1 0 0 0 -0.7595 0.7093 -0.9233 H 0 0 0 0 0 0 -1.8962 0.4997 0.8652 C 0 0 0 0 0 0 -3.2331 0.5865 0.8524 C 0 0 0 0 0 0 -3.6421 1.4438 -0.2291 C 0 0 0 0 0 0 -4.7979 1.7308 -0.5366 O 0 0 0 0 0 0 -2.5226 1.8489 -0.8579 N 0 0 0 0 0 0 -2.4909 2.6411 -2.0870 C 0 0 0 0 0 0 -2.3183 1.7471 -3.3271 C 0 0 2 0 0 0 -1.3883 1.1814 -3.2498 H 0 0 0 0 0 0 -2.2890 2.5570 -4.6268 C 0 0 0 0 0 0 -3.3862 0.8265 -3.4057 O 0 0 0 0 0 0 -4.1260 0.0029 1.6653 O 0 0 0 0 0 0 -1.0500 -0.3344 1.7549 C 0 0 0 0 0 0 0.0010 0.1112 2.2153 O 0 0 0 0 0 0 -1.4804 -1.7291 2.0806 C 0 0 0 0 0 0 -2.3137 -2.4837 1.2196 C 0 0 0 0 0 0 -2.6936 -3.7970 1.5587 C 0 0 0 0 0 0 -2.2429 -4.3769 2.7608 C 0 0 0 0 0 0 -1.4046 -3.6384 3.6190 C 0 0 0 0 0 0 -1.0257 -2.3252 3.2792 C 0 0 0 0 0 0 -2.6488 -5.7901 3.1241 C 0 0 0 0 0 0 3.4080 7.9110 1.7307 H 0 0 0 0 0 0 2.6178 8.3978 3.2303 H 0 0 0 0 0 0 3.6898 6.9978 3.2118 H 0 0 0 0 0 0 1.0040 7.1952 1.7435 H 0 0 0 0 0 0 1.2872 6.2790 3.2306 H 0 0 0 0 0 0 2.8994 3.4173 0.2368 H 0 0 0 0 0 0 1.4207 1.5943 -0.5326 H 0 0 0 0 0 0 -1.9682 3.6384 1.2023 H 0 0 0 0 0 0 -0.5073 5.4365 1.9643 H 0 0 0 0 0 0 -3.3969 3.2445 -2.1691 H 0 0 0 0 0 0 -1.6659 3.3523 -2.0289 H 0 0 0 0 0 0 -1.4574 3.2624 -4.6285 H 0 0 0 0 0 0 -2.1644 1.9042 -5.4918 H 0 0 0 0 0 0 -3.2075 3.1273 -4.7693 H 0 0 0 0 0 0 -4.2087 1.2908 -3.3266 H 0 0 0 0 0 0 -4.9817 0.2752 1.3563 H 0 0 0 0 0 0 -2.6669 -2.0694 0.2870 H 0 0 0 0 0 0 -3.3306 -4.3573 0.8895 H 0 0 0 0 0 0 -1.0466 -4.0742 4.5407 H 0 0 0 0 0 0 -0.3803 -1.7714 3.9474 H 0 0 0 0 0 0 -2.7006 -5.9140 4.2061 H 0 0 0 0 0 0 -3.6284 -6.0325 2.7112 H 0 0 0 0 0 0 -1.9233 -6.5023 2.7305 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 22 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 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 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778945 > 10_S_16_12_7_11 > 18_S_21_17_20_19 > 24.2517 > 0.000125068 > 1 > 10_S_16_12_7_11 > 18_S_21_17_20_19 > 10_S_16_12_7_11 > 18_S_21_17_20_19 > ZINC00778945-159 $$$$ ZINC00778945 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.2673 7.7547 1.8291 C 0 0 0 0 0 0 2.0224 6.9385 1.4774 C 0 0 0 0 0 0 2.2793 5.5765 1.7867 O 0 0 0 0 0 0 1.2820 4.6539 1.5590 C 0 0 0 0 0 0 1.5626 3.3167 1.8994 C 0 0 0 0 0 0 0.6050 2.3041 1.7024 C 0 0 0 0 0 0 -0.6554 2.6134 1.1522 C 0 0 0 0 0 0 -0.9477 3.9544 0.8153 C 0 0 0 0 0 0 0.0122 4.9655 1.0140 C 0 0 0 0 0 0 -1.6777 1.4958 0.9635 C 0 0 1 0 0 0 -1.1235 0.5807 0.7498 H 0 0 0 0 0 0 -2.5670 1.3454 2.2216 C 0 0 1 0 0 0 -3.9709 1.6023 1.7067 C 0 0 0 0 0 0 -3.8932 1.8554 0.2059 C 0 0 0 0 0 0 -4.8425 2.0935 -0.5426 O 0 0 0 0 0 0 -2.6067 1.7186 -0.1483 N 0 0 0 0 0 0 -2.1346 1.7147 -1.5346 C 0 0 0 0 0 0 -2.1009 0.2902 -2.1199 C 0 0 2 0 0 0 -1.4605 -0.3491 -1.5093 H 0 0 0 0 0 0 -1.5802 0.2680 -3.5598 C 0 0 0 0 0 0 -3.4001 -0.2626 -2.1179 O 0 0 0 0 0 0 -4.9916 1.6368 2.3963 O 0 0 0 0 0 0 -2.4731 -0.0022 2.9600 C 0 0 0 0 0 0 -2.4163 0.0234 4.1892 O 0 0 0 0 0 0 -2.3000 -1.2791 2.2004 C 0 0 0 0 0 0 -2.9788 -1.5643 0.9918 C 0 0 0 0 0 0 -2.7642 -2.7812 0.3179 C 0 0 0 0 0 0 -1.8889 -3.7447 0.8544 C 0 0 0 0 0 0 -1.2399 -3.4893 2.0777 C 0 0 0 0 0 0 -1.4510 -2.2684 2.7473 C 0 0 0 0 0 0 -1.6651 -5.0562 0.1309 C 0 0 0 0 0 0 4.1317 7.4116 1.2604 H 0 0 0 0 0 0 3.1175 8.8115 1.6083 H 0 0 0 0 0 0 3.5061 7.6635 2.8889 H 0 0 0 0 0 0 1.7972 7.0523 0.4158 H 0 0 0 0 0 0 1.1695 7.3053 2.0507 H 0 0 0 0 0 0 2.5265 3.0688 2.3201 H 0 0 0 0 0 0 0.8496 1.2883 1.9790 H 0 0 0 0 0 0 -1.9081 4.2282 0.4032 H 0 0 0 0 0 0 -0.2514 5.9759 0.7414 H 0 0 0 0 0 0 -2.7586 2.3691 -2.1467 H 0 0 0 0 0 0 -1.1329 2.1451 -1.5694 H 0 0 0 0 0 0 -0.5619 0.6543 -3.6138 H 0 0 0 0 0 0 -1.5640 -0.7491 -3.9537 H 0 0 0 0 0 0 -2.1997 0.8720 -4.2236 H 0 0 0 0 0 0 -4.0142 0.3625 -2.4821 H 0 0 0 0 0 0 -2.3397 2.1349 2.9378 H 0 0 0 0 0 0 -3.6825 -0.8772 0.5528 H 0 0 0 0 0 0 -3.2842 -2.9692 -0.6118 H 0 0 0 0 0 0 -0.5808 -4.2286 2.5103 H 0 0 0 0 0 0 -0.9475 -2.0903 3.6880 H 0 0 0 0 0 0 -2.3860 -5.8001 0.4708 H 0 0 0 0 0 0 -1.7822 -4.9317 -0.9461 H 0 0 0 0 0 0 -0.6614 -5.4387 0.3183 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 47 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 22 2 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 23 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 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778945 > 10_R_16_7_12_11 > 12_R_13_23_10_47 > 18_S_21_17_20_19 > 15.9031 > 7.24053e-05 > 1 > 10_R_16_7_12_11 > 12_R_13_23_10_47 > 18_S_21_17_20_19 > 10_R_16_7_12_11 > 12_R_13_23_10_47 > 18_S_21_17_20_19 > ZINC00778945-160 $$$$ ZINC00778945 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.9259 5.0507 2.6743 C 0 0 0 0 0 0 2.4714 4.7892 2.2796 C 0 0 0 0 0 0 2.3815 3.4739 1.7521 O 0 0 0 0 0 0 1.1483 3.0162 1.3424 C 0 0 0 0 0 0 1.0897 1.6982 0.8507 C 0 0 0 0 0 0 -0.1266 1.1449 0.4094 C 0 0 0 0 0 0 -1.3138 1.9039 0.4557 C 0 0 0 0 0 0 -1.2630 3.2268 0.9485 C 0 0 0 0 0 0 -0.0441 3.7797 1.3868 C 0 0 0 0 0 0 -2.6288 1.2853 -0.0156 C 0 0 1 0 0 0 -2.4321 0.3678 -0.5709 H 0 0 0 0 0 0 -3.5767 0.9645 1.1295 C 0 0 0 0 0 0 -4.7730 1.7798 0.9364 C 0 0 0 0 0 0 -4.6028 2.5358 -0.3785 C 0 0 0 0 0 0 -5.4252 3.2963 -0.8939 O 0 0 0 0 0 0 -3.4012 2.1914 -0.8701 N 0 0 0 0 0 0 -2.8947 2.6113 -2.1785 C 0 0 0 0 0 0 -3.0963 1.5158 -3.2404 C 0 0 2 0 0 0 -2.5338 0.6234 -2.9615 H 0 0 0 0 0 0 -2.6386 1.9623 -4.6321 C 0 0 0 0 0 0 -4.4618 1.1637 -3.3120 O 0 0 0 0 0 0 -5.7497 1.8511 1.6888 O 0 0 0 0 0 0 -3.4018 0.0769 2.1371 C 0 0 0 0 0 0 -4.3252 -0.1420 3.0889 O 0 0 0 0 0 0 -2.2336 -0.8043 2.2473 C 0 0 0 0 0 0 -1.9792 -1.7876 1.2673 C 0 0 0 0 0 0 -0.8453 -2.6168 1.3677 C 0 0 0 0 0 0 0.0416 -2.4724 2.4537 C 0 0 0 0 0 0 -0.2200 -1.5046 3.4447 C 0 0 0 0 0 0 -1.3564 -0.6791 3.3437 C 0 0 0 0 0 0 1.2626 -3.3615 2.5649 C 0 0 0 0 0 0 4.5858 4.9612 1.8112 H 0 0 0 0 0 0 4.0453 6.0526 3.0865 H 0 0 0 0 0 0 4.2597 4.3357 3.4265 H 0 0 0 0 0 0 2.1566 5.5209 1.5341 H 0 0 0 0 0 0 1.8294 4.8932 3.1558 H 0 0 0 0 0 0 1.9904 1.1027 0.8184 H 0 0 0 0 0 0 -0.1395 0.1261 0.0498 H 0 0 0 0 0 0 -2.1568 3.8310 0.9994 H 0 0 0 0 0 0 -0.0512 4.7934 1.7565 H 0 0 0 0 0 0 -3.3792 3.5390 -2.4900 H 0 0 0 0 0 0 -1.8335 2.8488 -2.0923 H 0 0 0 0 0 0 -1.5773 2.2130 -4.6325 H 0 0 0 0 0 0 -2.7865 1.1688 -5.3659 H 0 0 0 0 0 0 -3.1865 2.8401 -4.9761 H 0 0 0 0 0 0 -4.9838 1.9454 -3.4377 H 0 0 0 0 0 0 -5.0573 0.4442 2.9296 H 0 0 0 0 0 0 -2.6575 -1.9118 0.4360 H 0 0 0 0 0 0 -0.6628 -3.3657 0.6105 H 0 0 0 0 0 0 0.4473 -1.3903 4.2867 H 0 0 0 0 0 0 -1.5510 0.0627 4.1046 H 0 0 0 0 0 0 1.0333 -4.2404 3.1677 H 0 0 0 0 0 0 1.5947 -3.6956 1.5816 H 0 0 0 0 0 0 2.0891 -2.8279 3.0351 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 2 0 0 0 13 14 1 0 0 0 13 22 2 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 23 25 1 0 0 0 23 24 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778945 > 10_S_16_12_7_11 > 18_S_21_17_20_19 > 30.3187 > 9.35229e-05 > 1 > 10_S_16_12_7_11 > 18_S_21_17_20_19 > 10_S_16_12_7_11 > 18_S_21_17_20_19 > ZINC00778945-161 $$$$ ZINC00778946 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.9938 -0.1061 -4.6854 C 0 0 0 0 0 0 4.4847 0.0390 -4.4820 C 0 0 0 0 0 0 4.0354 -1.0464 -3.6846 O 0 0 0 0 0 0 2.6914 -1.1305 -3.3928 C 0 0 0 0 0 0 2.2724 -2.2419 -2.6363 C 0 0 0 0 0 0 0.9190 -2.4115 -2.2889 C 0 0 0 0 0 0 -0.0438 -1.4645 -2.6934 C 0 0 0 0 0 0 0.3694 -0.3457 -3.4501 C 0 0 0 0 0 0 1.7234 -0.1797 -3.7994 C 0 0 0 0 0 0 -1.5028 -1.6481 -2.2802 C 0 0 2 0 0 0 -1.6850 -2.6815 -1.9806 H 0 0 0 0 0 0 -2.5298 -1.2571 -3.3187 C 0 0 0 0 0 0 -3.2759 -0.2353 -2.8797 C 0 0 0 0 0 0 -2.8743 0.1055 -1.5398 C 0 0 0 0 0 0 -3.3809 0.9736 -0.8331 O 0 0 0 0 0 0 -1.8849 -0.7407 -1.1929 N 0 0 0 0 0 0 -1.3172 -0.8880 0.1495 C 0 0 0 0 0 0 -0.6494 0.3912 0.6948 C 0 0 2 0 0 0 -1.3968 1.1720 0.8454 H 0 0 0 0 0 0 0.4833 0.9310 -0.1873 C 0 0 0 0 0 0 -0.1034 0.0687 1.9543 O 0 0 0 0 0 0 -4.2658 0.4180 -3.5054 O 0 0 0 0 0 0 -2.6503 -1.9846 -4.6075 C 0 0 0 0 0 0 -1.6427 -2.3219 -5.2285 O 0 0 0 0 0 0 -4.0078 -2.3092 -5.1451 C 0 0 0 0 0 0 -5.1405 -2.4498 -4.3072 C 0 0 0 0 0 0 -6.4018 -2.7608 -4.8518 C 0 0 0 0 0 0 -6.5488 -2.9402 -6.2413 C 0 0 0 0 0 0 -5.4260 -2.8133 -7.0825 C 0 0 0 0 0 0 -4.1655 -2.5018 -6.5369 C 0 0 0 0 0 0 -7.9042 -3.2777 -6.8270 C 0 0 0 0 0 0 6.3864 0.7080 -5.2946 H 0 0 0 0 0 0 6.5184 -0.0949 -3.7299 H 0 0 0 0 0 0 6.2302 -1.0451 -5.1863 H 0 0 0 0 0 0 3.9818 0.0343 -5.4504 H 0 0 0 0 0 0 4.2709 0.9882 -3.9883 H 0 0 0 0 0 0 3.0020 -2.9731 -2.3203 H 0 0 0 0 0 0 0.6287 -3.2725 -1.7047 H 0 0 0 0 0 0 -0.3474 0.3954 -3.7713 H 0 0 0 0 0 0 1.9936 0.6877 -4.3812 H 0 0 0 0 0 0 -0.5927 -1.7032 0.1457 H 0 0 0 0 0 0 -2.1152 -1.1981 0.8259 H 0 0 0 0 0 0 1.2387 0.1672 -0.3781 H 0 0 0 0 0 0 0.1033 1.2693 -1.1507 H 0 0 0 0 0 0 0.9799 1.7834 0.2762 H 0 0 0 0 0 0 0.2173 0.8596 2.3621 H 0 0 0 0 0 0 -4.5773 1.0749 -2.8939 H 0 0 0 0 0 0 -5.0573 -2.3275 -3.2378 H 0 0 0 0 0 0 -7.2554 -2.8634 -4.1972 H 0 0 0 0 0 0 -5.5241 -2.9554 -8.1492 H 0 0 0 0 0 0 -3.3129 -2.4098 -7.1958 H 0 0 0 0 0 0 -8.0377 -4.3589 -6.8668 H 0 0 0 0 0 0 -8.7067 -2.8535 -6.2230 H 0 0 0 0 0 0 -8.0004 -2.8818 -7.8384 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 22 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 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 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778946 > 10_R_16_12_7_11 > 18_S_21_17_20_19 > 23.6948 > 8.84686e-05 > 1 > 10_R_16_12_7_11 > 18_S_21_17_20_19 > 10_R_16_12_7_11 > 18_S_21_17_20_19 > ZINC00778946-162 $$$$ ZINC00778946 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.0118 -2.5849 -5.9102 C 0 0 0 0 0 0 2.9007 -1.8239 -5.1850 C 0 0 0 0 0 0 2.1643 -2.7499 -4.3994 O 0 0 0 0 0 0 1.0818 -2.2846 -3.6859 C 0 0 0 0 0 0 0.3292 -3.2395 -2.9757 C 0 0 0 0 0 0 -0.7973 -2.8586 -2.2225 C 0 0 0 0 0 0 -1.1902 -1.5052 -2.1620 C 0 0 0 0 0 0 -0.4359 -0.5432 -2.8688 C 0 0 0 0 0 0 0.6882 -0.9256 -3.6246 C 0 0 0 0 0 0 -2.4351 -1.1131 -1.3612 C 0 0 2 0 0 0 -2.6479 -1.9617 -0.7079 H 0 0 0 0 0 0 -3.7242 -0.8666 -2.1933 C 0 0 1 0 0 0 -4.4468 0.1284 -1.3073 C 0 0 0 0 0 0 -3.4390 0.7447 -0.3395 C 0 0 0 0 0 0 -3.6853 1.6450 0.4646 O 0 0 0 0 0 0 -2.3006 0.0350 -0.4544 N 0 0 0 0 0 0 -1.2000 0.1269 0.5173 C 0 0 0 0 0 0 -0.0281 1.0214 0.0618 C 0 0 2 0 0 0 0.5342 0.5263 -0.7275 H 0 0 0 0 0 0 0.9417 1.3179 1.2103 C 0 0 0 0 0 0 -0.5155 2.2476 -0.4369 O 0 0 0 0 0 0 -5.6658 0.3189 -1.3201 O 0 0 0 0 0 0 -3.5247 -0.2262 -3.5846 C 0 0 0 0 0 0 -3.2694 0.9763 -3.6927 O 0 0 0 0 0 0 -3.6168 -1.1230 -4.7748 C 0 0 0 0 0 0 -3.5007 -2.5307 -4.6743 C 0 0 0 0 0 0 -3.5680 -3.3384 -5.8262 C 0 0 0 0 0 0 -3.7471 -2.7521 -7.0943 C 0 0 0 0 0 0 -3.8484 -1.3517 -7.2059 C 0 0 0 0 0 0 -3.7784 -0.5443 -6.0543 C 0 0 0 0 0 0 -3.8146 -3.6214 -8.3327 C 0 0 0 0 0 0 4.6067 -1.9128 -6.5285 H 0 0 0 0 0 0 4.6815 -3.0686 -5.1988 H 0 0 0 0 0 0 3.5961 -3.3573 -6.5575 H 0 0 0 0 0 0 2.2497 -1.3409 -5.9155 H 0 0 0 0 0 0 3.3388 -1.0511 -4.5515 H 0 0 0 0 0 0 0.6212 -4.2788 -3.0170 H 0 0 0 0 0 0 -1.3554 -3.6196 -1.6966 H 0 0 0 0 0 0 -0.7213 0.5003 -2.8416 H 0 0 0 0 0 0 1.2288 -0.1550 -4.1524 H 0 0 0 0 0 0 -0.8281 -0.8747 0.7355 H 0 0 0 0 0 0 -1.5905 0.5036 1.4652 H 0 0 0 0 0 0 0.4458 1.8551 2.0202 H 0 0 0 0 0 0 1.3476 0.3951 1.6260 H 0 0 0 0 0 0 1.7846 1.9233 0.8760 H 0 0 0 0 0 0 0.2097 2.7981 -0.6919 H 0 0 0 0 0 0 -4.3267 -1.7688 -2.2776 H 0 0 0 0 0 0 -3.3387 -3.0165 -3.7247 H 0 0 0 0 0 0 -3.4729 -4.4109 -5.7330 H 0 0 0 0 0 0 -3.9759 -0.8887 -8.1740 H 0 0 0 0 0 0 -3.8523 0.5298 -6.1586 H 0 0 0 0 0 0 -2.8142 -3.7781 -8.7367 H 0 0 0 0 0 0 -4.2493 -4.5945 -8.1025 H 0 0 0 0 0 0 -4.4275 -3.1541 -9.1040 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 47 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 22 2 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 23 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 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778946 > 10_S_16_7_12_11 > 12_R_13_23_10_47 > 18_S_21_17_20_19 > 22.0778 > 5.83194e-05 > 1 > 10_S_16_7_12_11 > 12_R_13_23_10_47 > 18_S_21_17_20_19 > 10_S_16_7_12_11 > 12_R_13_23_10_47 > 18_S_21_17_20_19 > ZINC00778946-163 $$$$ ZINC00778946 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.4683 -1.8377 -5.7886 C 0 0 0 0 0 0 3.3366 -1.0864 -5.0855 C 0 0 0 0 0 0 2.3246 -2.0219 -4.7434 O 0 0 0 0 0 0 1.1877 -1.5561 -4.1199 C 0 0 0 0 0 0 0.1825 -2.5016 -3.8396 C 0 0 0 0 0 0 -1.0130 -2.1188 -3.2033 C 0 0 0 0 0 0 -1.2242 -0.7745 -2.8349 C 0 0 0 0 0 0 -0.2222 0.1804 -3.1164 C 0 0 0 0 0 0 0.9745 -0.2053 -3.7501 C 0 0 0 0 0 0 -2.5312 -0.3668 -2.1588 C 0 0 2 0 0 0 -3.1156 -1.2531 -1.9099 H 0 0 0 0 0 0 -3.3696 0.5369 -3.0468 C 0 0 0 0 0 0 -3.4979 1.8155 -2.3558 C 0 0 0 0 0 0 -2.8408 1.6647 -0.9863 C 0 0 0 0 0 0 -2.8595 2.5094 -0.0895 O 0 0 0 0 0 0 -2.3353 0.4182 -0.9326 N 0 0 0 0 0 0 -1.7629 -0.1855 0.2769 C 0 0 0 0 0 0 -0.2212 -0.2003 0.2831 C 0 0 2 0 0 0 0.1588 -0.7913 -0.5499 H 0 0 0 0 0 0 0.3350 -0.7931 1.5818 C 0 0 0 0 0 0 0.2618 1.1204 0.1675 O 0 0 0 0 0 0 -4.0566 2.8311 -2.7825 O 0 0 0 0 0 0 -3.9275 0.2458 -4.2458 C 0 0 0 0 0 0 -4.6712 1.1241 -4.9400 O 0 0 0 0 0 0 -3.8535 -1.0790 -4.8737 C 0 0 0 0 0 0 -4.4482 -2.2025 -4.2604 C 0 0 0 0 0 0 -4.3527 -3.4744 -4.8576 C 0 0 0 0 0 0 -3.6670 -3.6316 -6.0792 C 0 0 0 0 0 0 -3.0846 -2.5092 -6.7020 C 0 0 0 0 0 0 -3.1844 -1.2382 -6.1042 C 0 0 0 0 0 0 -3.5553 -4.9985 -6.7217 C 0 0 0 0 0 0 5.2721 -1.1582 -6.0717 H 0 0 0 0 0 0 4.8896 -2.6048 -5.1386 H 0 0 0 0 0 0 4.1074 -2.3268 -6.6935 H 0 0 0 0 0 0 2.9374 -0.3188 -5.7504 H 0 0 0 0 0 0 3.7222 -0.5978 -4.1893 H 0 0 0 0 0 0 0.3298 -3.5330 -4.1248 H 0 0 0 0 0 0 -1.7715 -2.8652 -3.0166 H 0 0 0 0 0 0 -0.3581 1.2160 -2.8390 H 0 0 0 0 0 0 1.7135 0.5570 -3.9422 H 0 0 0 0 0 0 -2.1369 -1.2059 0.3649 H 0 0 0 0 0 0 -2.1279 0.3408 1.1616 H 0 0 0 0 0 0 0.0151 -0.2166 2.4510 H 0 0 0 0 0 0 -0.0085 -1.8187 1.7209 H 0 0 0 0 0 0 1.4251 -0.8130 1.5773 H 0 0 0 0 0 0 1.2071 1.1048 0.1454 H 0 0 0 0 0 0 -4.6811 1.9453 -4.4594 H 0 0 0 0 0 0 -4.9843 -2.0908 -3.3298 H 0 0 0 0 0 0 -4.8103 -4.3264 -4.3761 H 0 0 0 0 0 0 -2.5580 -2.6161 -7.6394 H 0 0 0 0 0 0 -2.7340 -0.3817 -6.5845 H 0 0 0 0 0 0 -2.6215 -5.4773 -6.4263 H 0 0 0 0 0 0 -4.3827 -5.6419 -6.4213 H 0 0 0 0 0 0 -3.5712 -4.9174 -7.8090 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 1 0 0 0 10 16 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 23 2 0 0 0 13 14 1 0 0 0 13 22 2 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 23 25 1 0 0 0 23 24 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778946 > 10_R_16_12_7_11 > 18_S_21_17_20_19 > 33.2559 > 9.82119e-05 > 1 > 10_R_16_12_7_11 > 18_S_21_17_20_19 > 10_R_16_12_7_11 > 18_S_21_17_20_19 > ZINC00778946-164 $$$$ ZINC00778951 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.2842 4.7264 5.5906 C 0 0 0 0 0 0 -7.3248 3.9543 4.2883 C 0 0 0 0 0 0 -6.8820 4.5578 3.0948 C 0 0 0 0 0 0 -6.9194 3.8399 1.8840 C 0 0 0 0 0 0 -7.3982 2.5110 1.8496 C 0 0 0 0 0 0 -7.8597 1.9188 3.0494 C 0 0 0 0 0 0 -7.8197 2.6353 4.2612 C 0 0 0 0 0 0 -7.3796 1.7676 0.5559 C 0 0 0 0 0 0 -7.4618 2.3620 -0.5194 O 0 0 0 0 0 0 -7.1839 0.3013 0.6045 C 0 0 0 0 0 0 -7.8520 -0.6130 -0.1064 C 0 0 0 0 0 0 -7.3075 -1.9170 0.1721 C 0 0 0 0 0 0 -7.6947 -2.9861 -0.2946 O 0 0 0 0 0 0 -6.3016 -1.7493 1.0524 N 0 0 0 0 0 0 -6.1135 -0.3509 1.4476 C 0 0 1 0 0 0 -6.3668 -0.2635 2.5035 H 0 0 0 0 0 0 -4.7113 0.2049 1.2145 C 0 0 0 0 0 0 -3.9327 -0.2002 0.1115 C 0 0 0 0 0 0 -2.6468 0.3363 -0.0803 C 0 0 0 0 0 0 -2.1206 1.2943 0.8220 C 0 0 0 0 0 0 -2.9033 1.7145 1.9220 C 0 0 0 0 0 0 -4.1931 1.1607 2.1111 C 0 0 0 0 0 0 -2.3515 2.6561 2.7658 O 0 0 0 0 0 0 -3.1848 3.2492 3.7508 C 0 0 0 0 0 0 -0.8690 1.8596 0.6909 O 0 0 0 0 0 0 -0.0785 1.5024 -0.4323 C 0 0 0 0 0 0 -5.5504 -2.8278 1.6924 C 0 0 0 0 0 0 -6.3555 -3.4550 2.8442 C 0 0 1 0 0 0 -7.3791 -3.6631 2.5260 H 0 0 0 0 0 0 -5.7270 -4.7559 3.3536 C 0 0 0 0 0 0 -6.3868 -2.5429 3.9227 O 0 0 0 0 0 0 -8.8634 -0.4325 -0.9684 O 0 0 0 0 0 0 -8.2080 5.2905 5.7214 H 0 0 0 0 0 0 -7.1688 4.0536 6.4408 H 0 0 0 0 0 0 -6.4491 5.4276 5.6012 H 0 0 0 0 0 0 -6.5099 5.5725 3.1004 H 0 0 0 0 0 0 -6.5680 4.3113 0.9759 H 0 0 0 0 0 0 -8.2607 0.9153 3.0544 H 0 0 0 0 0 0 -8.1771 2.1691 5.1685 H 0 0 0 0 0 0 -4.3134 -0.9207 -0.5979 H 0 0 0 0 0 0 -2.0822 -0.0018 -0.9350 H 0 0 0 0 0 0 -4.8079 1.4656 2.9443 H 0 0 0 0 0 0 -4.0672 3.7085 3.3036 H 0 0 0 0 0 0 -3.4963 2.5218 4.5012 H 0 0 0 0 0 0 -2.6306 4.0344 4.2646 H 0 0 0 0 0 0 0.1599 0.4380 -0.4296 H 0 0 0 0 0 0 0.8629 2.0504 -0.3968 H 0 0 0 0 0 0 -0.5751 1.7615 -1.3683 H 0 0 0 0 0 0 -5.3371 -3.5864 0.9368 H 0 0 0 0 0 0 -4.5811 -2.4676 2.0389 H 0 0 0 0 0 0 -4.7016 -4.6079 3.6937 H 0 0 0 0 0 0 -6.3005 -5.1700 4.1840 H 0 0 0 0 0 0 -5.7077 -5.5105 2.5663 H 0 0 0 0 0 0 -5.5212 -2.4787 4.2996 H 0 0 0 0 0 0 -9.0753 -1.2916 -1.3118 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00778951 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 30.9158 > 4.9929e-05 > 1 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778951-165 $$$$ ZINC00778951 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.3858 5.1876 4.9743 C 0 0 0 0 0 0 -6.7670 4.2093 3.8828 C 0 0 0 0 0 0 -6.5419 4.5386 2.5310 C 0 0 0 0 0 0 -6.9016 3.6338 1.5137 C 0 0 0 0 0 0 -7.4782 2.3886 1.8369 C 0 0 0 0 0 0 -7.7093 2.0660 3.1915 C 0 0 0 0 0 0 -7.3543 2.9705 4.2109 C 0 0 0 0 0 0 -7.8547 1.4535 0.7693 C 0 0 0 0 0 0 -8.8424 1.9176 -0.0156 O 0 0 0 0 0 0 -7.3367 0.2090 0.6401 C 0 0 0 0 0 0 -7.7844 -0.7811 -0.3362 C 0 0 0 0 0 0 -7.0471 -2.0836 -0.0366 C 0 0 0 0 0 0 -7.1959 -3.1574 -0.6221 O 0 0 0 0 0 0 -6.2335 -1.8362 1.0018 N 0 0 0 0 0 0 -6.2461 -0.4478 1.4706 C 0 0 1 0 0 0 -6.5489 -0.4412 2.5180 H 0 0 0 0 0 0 -4.8867 0.2323 1.3105 C 0 0 0 0 0 0 -4.1479 0.1088 0.1153 C 0 0 0 0 0 0 -2.8952 0.7342 -0.0122 C 0 0 0 0 0 0 -2.3567 1.4959 1.0537 C 0 0 0 0 0 0 -3.0932 1.6284 2.2531 C 0 0 0 0 0 0 -4.3558 0.9948 2.3707 C 0 0 0 0 0 0 -2.5192 2.3789 3.2584 O 0 0 0 0 0 0 -3.2694 2.6150 4.4391 C 0 0 0 0 0 0 -1.1331 2.1309 0.9957 O 0 0 0 0 0 0 -0.3826 2.0482 -0.2059 C 0 0 0 0 0 0 -5.4217 -2.8458 1.6814 C 0 0 0 0 0 0 -6.2673 -3.6452 2.6879 C 0 0 1 0 0 0 -7.2107 -3.9544 2.2330 H 0 0 0 0 0 0 -5.5395 -4.8908 3.2031 C 0 0 0 0 0 0 -6.5412 -2.8169 3.7990 O 0 0 0 0 0 0 -8.6123 -0.6118 -1.2367 O 0 0 0 0 0 0 -7.1777 5.9244 5.1114 H 0 0 0 0 0 0 -6.2244 4.6755 5.9232 H 0 0 0 0 0 0 -5.4667 5.7146 4.7160 H 0 0 0 0 0 0 -6.0970 5.4870 2.2664 H 0 0 0 0 0 0 -6.7320 3.8942 0.4790 H 0 0 0 0 0 0 -8.1735 1.1264 3.4534 H 0 0 0 0 0 0 -7.5432 2.7119 5.2428 H 0 0 0 0 0 0 -4.5308 -0.4655 -0.7156 H 0 0 0 0 0 0 -2.3632 0.6128 -0.9427 H 0 0 0 0 0 0 -4.9379 1.0875 3.2743 H 0 0 0 0 0 0 -4.2061 3.1251 4.2171 H 0 0 0 0 0 0 -3.4787 1.6870 4.9723 H 0 0 0 0 0 0 -2.6959 3.2573 5.1070 H 0 0 0 0 0 0 -0.1122 1.0171 -0.4370 H 0 0 0 0 0 0 0.5425 2.6127 -0.0901 H 0 0 0 0 0 0 -0.9276 2.4786 -1.0472 H 0 0 0 0 0 0 -5.0130 -3.5210 0.9267 H 0 0 0 0 0 0 -4.5602 -2.3859 2.1675 H 0 0 0 0 0 0 -4.5881 -4.6425 3.6745 H 0 0 0 0 0 0 -6.1474 -5.4272 3.9330 H 0 0 0 0 0 0 -5.3315 -5.5826 2.3858 H 0 0 0 0 0 0 -5.7506 -2.7112 4.3079 H 0 0 0 0 0 0 -9.0514 1.2454 -0.6554 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778951 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 35.4297 > 7.78579e-05 > 1 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778951-166 $$$$ ZINC00778951 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -10.8773 2.6191 5.6241 C 0 0 0 0 0 0 -9.7293 2.6622 4.6372 C 0 0 0 0 0 0 -9.5002 3.8189 3.8669 C 0 0 0 0 0 0 -8.4338 3.8555 2.9478 C 0 0 0 0 0 0 -7.5953 2.7324 2.7686 C 0 0 0 0 0 0 -7.8173 1.5858 3.5667 C 0 0 0 0 0 0 -8.8817 1.5474 4.4872 C 0 0 0 0 0 0 -6.4669 2.8434 1.7942 C 0 0 0 0 0 0 -5.8312 3.8899 1.6673 O 0 0 0 0 0 0 -6.0605 1.6621 0.8951 C 0 0 2 0 0 0 -7.2673 0.9230 0.3471 C 0 0 0 0 0 0 -7.1731 -0.5341 0.7844 C 0 0 0 0 0 0 -8.0030 -1.4158 0.5624 O 0 0 0 0 0 0 -6.0291 -0.6653 1.4727 N 0 0 0 0 0 0 -5.2254 0.5583 1.5782 C 0 0 1 0 0 0 -5.0867 0.7779 2.6386 H 0 0 0 0 0 0 -3.8395 0.4645 0.9432 C 0 0 0 0 0 0 -3.5516 -0.4478 -0.0942 C 0 0 0 0 0 0 -2.2648 -0.4936 -0.6596 C 0 0 0 0 0 0 -1.2444 0.3786 -0.2068 C 0 0 0 0 0 0 -1.5310 1.3070 0.8201 C 0 0 0 0 0 0 -2.8293 1.3414 1.3869 C 0 0 0 0 0 0 -0.5051 2.1396 1.2167 O 0 0 0 0 0 0 -0.7904 3.1706 2.1500 C 0 0 0 0 0 0 0.0370 0.3845 -0.7177 O 0 0 0 0 0 0 0.3518 -0.5126 -1.7714 C 0 0 0 0 0 0 -5.6006 -1.9012 2.1322 C 0 0 0 0 0 0 -6.3218 -2.0986 3.4764 C 0 0 1 0 0 0 -7.3887 -1.8882 3.3747 H 0 0 0 0 0 0 -6.1526 -3.5170 4.0293 C 0 0 0 0 0 0 -5.7596 -1.2037 4.4129 O 0 0 0 0 0 0 -8.1384 1.4156 -0.3726 O 0 0 0 0 0 0 -11.7775 2.2439 5.1367 H 0 0 0 0 0 0 -10.6440 1.9661 6.4655 H 0 0 0 0 0 0 -11.0890 3.6131 6.0192 H 0 0 0 0 0 0 -10.1383 4.6841 3.9779 H 0 0 0 0 0 0 -8.2662 4.7533 2.3683 H 0 0 0 0 0 0 -7.1764 0.7237 3.5082 H 0 0 0 0 0 0 -9.0372 0.6594 5.0838 H 0 0 0 0 0 0 -4.3063 -1.1226 -0.4713 H 0 0 0 0 0 0 -2.0846 -1.2091 -1.4467 H 0 0 0 0 0 0 -3.0712 2.0437 2.1701 H 0 0 0 0 0 0 -1.5739 3.8360 1.7845 H 0 0 0 0 0 0 -1.0832 2.7618 3.1179 H 0 0 0 0 0 0 0.1055 3.7717 2.3049 H 0 0 0 0 0 0 0.2354 -1.5512 -1.4592 H 0 0 0 0 0 0 1.3925 -0.3716 -2.0630 H 0 0 0 0 0 0 -0.2646 -0.3261 -2.6518 H 0 0 0 0 0 0 -5.8306 -2.7372 1.4682 H 0 0 0 0 0 0 -4.5179 -1.9160 2.2637 H 0 0 0 0 0 0 -5.1030 -3.7839 4.1566 H 0 0 0 0 0 0 -6.6472 -3.6238 4.9957 H 0 0 0 0 0 0 -6.5993 -4.2499 3.3561 H 0 0 0 0 0 0 -4.9119 -1.5272 4.6833 H 0 0 0 0 0 0 -5.5214 2.0665 0.0385 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778951 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 28_R_31_27_30_29 > 22.2811 > 0.000101846 > 1 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 28_R_31_27_30_29 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 28_R_31_27_30_29 > ZINC00778951-167 $$$$ ZINC00778952 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.6370 7.3484 4.6077 C 0 0 0 0 0 0 -2.9964 7.3109 3.2358 C 0 0 0 0 0 0 -3.4704 8.1543 2.2116 C 0 0 0 0 0 0 -2.8786 8.1164 0.9344 C 0 0 0 0 0 0 -1.8098 7.2333 0.6630 C 0 0 0 0 0 0 -1.3294 6.3997 1.7011 C 0 0 0 0 0 0 -1.9224 6.4358 2.9781 C 0 0 0 0 0 0 -1.2391 7.1876 -0.7144 C 0 0 0 0 0 0 -1.2652 8.1764 -1.4476 O 0 0 0 0 0 0 -0.7121 5.8916 -1.1964 C 0 0 0 0 0 0 0.4336 5.6954 -1.8565 C 0 0 0 0 0 0 0.5403 4.3037 -2.2120 C 0 0 0 0 0 0 1.4743 3.7713 -2.8094 O 0 0 0 0 0 0 -0.5718 3.6898 -1.7604 N 0 0 0 0 0 0 -1.4744 4.5964 -1.0454 C 0 0 2 0 0 0 -1.4900 4.3003 0.0029 H 0 0 0 0 0 0 -2.9020 4.6470 -1.5813 C 0 0 0 0 0 0 -3.1741 4.5368 -2.9599 C 0 0 0 0 0 0 -4.5000 4.5976 -3.4253 C 0 0 0 0 0 0 -5.5761 4.7803 -2.5213 C 0 0 0 0 0 0 -5.3073 4.9068 -1.1390 C 0 0 0 0 0 0 -3.9693 4.8342 -0.6800 C 0 0 0 0 0 0 -6.3872 5.0946 -0.3013 O 0 0 0 0 0 0 -6.1380 5.4244 1.0572 C 0 0 0 0 0 0 -6.8975 4.8500 -2.9118 O 0 0 0 0 0 0 -7.1996 4.7781 -4.2965 C 0 0 0 0 0 0 -0.8139 2.2475 -1.8165 C 0 0 0 0 0 0 -0.4824 1.5641 -0.4779 C 0 0 1 0 0 0 -1.1250 1.9615 0.3095 H 0 0 0 0 0 0 -0.6733 0.0457 -0.5372 C 0 0 0 0 0 0 0.8581 1.8298 -0.1226 O 0 0 0 0 0 0 1.3766 6.5900 -2.1864 O 0 0 0 0 0 0 -4.4790 6.6572 4.6494 H 0 0 0 0 0 0 -2.9217 7.0668 5.3810 H 0 0 0 0 0 0 -4.0022 8.3496 4.8383 H 0 0 0 0 0 0 -4.2907 8.8330 2.3978 H 0 0 0 0 0 0 -3.2563 8.7635 0.1540 H 0 0 0 0 0 0 -0.4940 5.7345 1.5355 H 0 0 0 0 0 0 -1.5443 5.7931 3.7606 H 0 0 0 0 0 0 -2.3718 4.4089 -3.6722 H 0 0 0 0 0 0 -4.6660 4.5063 -4.4872 H 0 0 0 0 0 0 -3.7409 4.9289 0.3707 H 0 0 0 0 0 0 -5.6600 4.5997 1.5871 H 0 0 0 0 0 0 -5.5192 6.3182 1.1444 H 0 0 0 0 0 0 -7.0848 5.6304 1.5560 H 0 0 0 0 0 0 -6.7284 5.5912 -4.8504 H 0 0 0 0 0 0 -6.8925 3.8221 -4.7225 H 0 0 0 0 0 0 -8.2771 4.8682 -4.4333 H 0 0 0 0 0 0 -0.2352 1.8019 -2.6279 H 0 0 0 0 0 0 -1.8604 2.0724 -2.0685 H 0 0 0 0 0 0 -0.4372 -0.4162 0.4223 H 0 0 0 0 0 0 -1.7065 -0.2089 -0.7757 H 0 0 0 0 0 0 -0.0360 -0.4135 -1.2936 H 0 0 0 0 0 0 1.4274 1.5942 -0.8430 H 0 0 0 0 0 0 2.0394 6.1105 -2.6678 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00778952 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 32.0039 > 7.48662e-05 > 1 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778952-168 $$$$ ZINC00778952 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.5042 9.8615 2.9303 C 0 0 0 0 0 0 -3.5605 8.9972 2.1203 C 0 0 0 0 0 0 -2.7855 9.5664 1.0911 C 0 0 0 0 0 0 -1.9153 8.7595 0.3331 C 0 0 0 0 0 0 -1.7980 7.3761 0.5987 C 0 0 0 0 0 0 -2.5916 6.8103 1.6260 C 0 0 0 0 0 0 -3.4646 7.6166 2.3819 C 0 0 0 0 0 0 -0.8837 6.5553 -0.2484 C 0 0 0 0 0 0 -0.4884 6.9434 -1.3518 O 0 0 0 0 0 0 -0.4782 5.1616 0.2783 C 0 0 2 0 0 0 0.9743 4.9173 -0.0859 C 0 0 0 0 0 0 1.0164 4.0211 -1.3228 C 0 0 0 0 0 0 2.0183 3.7441 -1.9848 O 0 0 0 0 0 0 -0.2325 3.5638 -1.5126 N 0 0 0 0 0 0 -1.1545 3.9655 -0.4418 C 0 0 2 0 0 0 -1.1520 3.1359 0.2688 H 0 0 0 0 0 0 -2.6166 4.1747 -0.8449 C 0 0 0 0 0 0 -2.9620 4.8040 -2.0589 C 0 0 0 0 0 0 -4.3118 5.0063 -2.3948 C 0 0 0 0 0 0 -5.3439 4.5819 -1.5225 C 0 0 0 0 0 0 -5.0062 3.9486 -0.3045 C 0 0 0 0 0 0 -3.6421 3.7498 0.0243 C 0 0 0 0 0 0 -6.0507 3.5570 0.5073 O 0 0 0 0 0 0 -5.7536 2.9514 1.7558 C 0 0 0 0 0 0 -6.6866 4.7505 -1.7901 O 0 0 0 0 0 0 -7.0597 5.4448 -2.9705 C 0 0 0 0 0 0 -0.5674 2.5036 -2.4722 C 0 0 0 0 0 0 -0.8318 1.1588 -1.7707 C 0 0 1 0 0 0 -1.7153 1.2425 -1.1355 H 0 0 0 0 0 0 -1.0613 0.0151 -2.7630 C 0 0 0 0 0 0 0.2686 0.8296 -0.9484 O 0 0 0 0 0 0 1.9408 5.3318 0.5586 O 0 0 0 0 0 0 -5.4948 9.8647 2.4749 H 0 0 0 0 0 0 -4.5957 9.4877 3.9505 H 0 0 0 0 0 0 -4.1458 10.8901 2.9806 H 0 0 0 0 0 0 -2.8579 10.6226 0.8735 H 0 0 0 0 0 0 -1.3330 9.2118 -0.4582 H 0 0 0 0 0 0 -2.5662 5.7538 1.8424 H 0 0 0 0 0 0 -4.0684 7.1688 3.1584 H 0 0 0 0 0 0 -2.1941 5.1522 -2.7361 H 0 0 0 0 0 0 -4.5300 5.4972 -3.3304 H 0 0 0 0 0 0 -3.3642 3.2702 0.9497 H 0 0 0 0 0 0 -5.2098 2.0149 1.6254 H 0 0 0 0 0 0 -5.1783 3.6208 2.3968 H 0 0 0 0 0 0 -6.6852 2.7212 2.2726 H 0 0 0 0 0 0 -6.6606 6.4599 -2.9795 H 0 0 0 0 0 0 -6.7289 4.9160 -3.8653 H 0 0 0 0 0 0 -8.1463 5.5181 -3.0148 H 0 0 0 0 0 0 0.2335 2.3903 -3.2057 H 0 0 0 0 0 0 -1.4436 2.7947 -3.0506 H 0 0 0 0 0 0 -1.2510 -0.9239 -2.2414 H 0 0 0 0 0 0 -1.9263 0.2163 -3.3959 H 0 0 0 0 0 0 -0.2009 -0.1339 -3.4162 H 0 0 0 0 0 0 1.0509 0.7710 -1.4811 H 0 0 0 0 0 0 -0.5932 5.1060 1.3588 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778952 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 28_R_31_27_30_29 > 23.4567 > 0.000103452 > 1 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 28_R_31_27_30_29 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 28_R_31_27_30_29 > ZINC00778952-169 $$$$ ZINC00778952 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.5729 7.7158 3.8064 C 0 0 0 0 0 0 -3.5647 7.5270 2.6922 C 0 0 0 0 0 0 -3.6865 8.2679 1.4993 C 0 0 0 0 0 0 -2.7472 8.0999 0.4638 C 0 0 0 0 0 0 -1.6865 7.1822 0.6051 C 0 0 0 0 0 0 -1.5623 6.4489 1.8046 C 0 0 0 0 0 0 -2.4975 6.6185 2.8438 C 0 0 0 0 0 0 -0.7123 7.0119 -0.4793 C 0 0 0 0 0 0 0.0550 8.0973 -0.6782 O 0 0 0 0 0 0 -0.5359 5.8512 -1.1535 C 0 0 0 0 0 0 0.5006 5.6200 -2.1564 C 0 0 0 0 0 0 0.4277 4.1492 -2.5570 C 0 0 0 0 0 0 1.1721 3.5728 -3.3530 O 0 0 0 0 0 0 -0.5836 3.6077 -1.8580 N 0 0 0 0 0 0 -1.3114 4.5522 -1.0058 C 0 0 2 0 0 0 -1.2329 4.2177 0.0290 H 0 0 0 0 0 0 -2.7793 4.6861 -1.4074 C 0 0 0 0 0 0 -3.1498 4.8610 -2.7570 C 0 0 0 0 0 0 -4.5054 4.9793 -3.1106 C 0 0 0 0 0 0 -5.5172 4.9250 -2.1207 C 0 0 0 0 0 0 -5.1535 4.7528 -0.7655 C 0 0 0 0 0 0 -3.7838 4.6360 -0.4196 C 0 0 0 0 0 0 -6.1802 4.7049 0.1550 O 0 0 0 0 0 0 -5.8526 4.5832 1.5300 C 0 0 0 0 0 0 -6.8641 5.0313 -2.3999 O 0 0 0 0 0 0 -7.2634 5.2385 -3.7459 C 0 0 0 0 0 0 -0.9226 2.1828 -1.8676 C 0 0 0 0 0 0 -0.3577 1.4593 -0.6324 C 0 0 1 0 0 0 -0.8047 1.8722 0.2734 H 0 0 0 0 0 0 -0.6303 -0.0474 -0.6636 C 0 0 0 0 0 0 1.0379 1.6597 -0.5574 O 0 0 0 0 0 0 1.2968 6.4514 -2.6034 O 0 0 0 0 0 0 -5.5736 7.8644 3.3992 H 0 0 0 0 0 0 -4.6028 6.8458 4.4628 H 0 0 0 0 0 0 -4.3121 8.5891 4.4048 H 0 0 0 0 0 0 -4.4973 8.9708 1.3732 H 0 0 0 0 0 0 -2.8430 8.6739 -0.4464 H 0 0 0 0 0 0 -0.7392 5.7621 1.9364 H 0 0 0 0 0 0 -2.3863 6.0550 3.7590 H 0 0 0 0 0 0 -2.4017 4.9071 -3.5349 H 0 0 0 0 0 0 -4.7449 5.1113 -4.1540 H 0 0 0 0 0 0 -3.4835 4.5140 0.6093 H 0 0 0 0 0 0 -5.3314 3.6475 1.7352 H 0 0 0 0 0 0 -5.2422 5.4200 1.8678 H 0 0 0 0 0 0 -6.7693 4.5864 2.1193 H 0 0 0 0 0 0 -6.8518 6.1660 -4.1459 H 0 0 0 0 0 0 -6.9664 4.4043 -4.3827 H 0 0 0 0 0 0 -8.3498 5.3150 -3.7895 H 0 0 0 0 0 0 -0.5569 1.7146 -2.7838 H 0 0 0 0 0 0 -2.0075 2.0725 -1.8946 H 0 0 0 0 0 0 -0.2257 -0.5369 0.2233 H 0 0 0 0 0 0 -1.7015 -0.2501 -0.6877 H 0 0 0 0 0 0 -0.1839 -0.5215 -1.5383 H 0 0 0 0 0 0 1.4391 1.3987 -1.3761 H 0 0 0 0 0 0 0.6773 7.8964 -1.3692 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778952 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 36.4046 > 0.000152104 > 1 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778952-170 $$$$ ZINC00778953 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.7151 0.8397 9.1533 C 0 0 0 0 0 0 -2.6283 0.0132 8.4978 C 0 0 0 0 0 0 -2.9538 -0.8955 7.4716 C 0 0 0 0 0 0 -1.9440 -1.6648 6.8623 C 0 0 0 0 0 0 -0.5972 -1.5352 7.2690 C 0 0 0 0 0 0 -0.2808 -0.6343 8.3137 C 0 0 0 0 0 0 -1.2903 0.1369 8.9218 C 0 0 0 0 0 0 0.4515 -2.3321 6.5689 C 0 0 0 0 0 0 0.1889 -3.4216 6.0589 O 0 0 0 0 0 0 1.7980 -1.7321 6.4406 C 0 0 0 0 0 0 2.9659 -2.3488 6.6464 C 0 0 0 0 0 0 4.0397 -1.4382 6.3419 C 0 0 0 0 0 0 5.2438 -1.6698 6.4377 O 0 0 0 0 0 0 3.4792 -0.2800 5.9396 N 0 0 0 0 0 0 2.0145 -0.3097 5.9807 C 0 0 1 0 0 0 1.6842 0.3806 6.7562 H 0 0 0 0 0 0 1.3211 0.0327 4.6655 C 0 0 0 0 0 0 1.8675 -0.3522 3.4245 C 0 0 0 0 0 0 1.1999 -0.0315 2.2288 C 0 0 0 0 0 0 -0.0311 0.6705 2.2536 C 0 0 0 0 0 0 -0.5911 1.0453 3.4966 C 0 0 0 0 0 0 0.0945 0.7260 4.6942 C 0 0 0 0 0 0 -1.7961 1.7164 3.4684 O 0 0 0 0 0 0 -2.4789 1.9291 4.6951 C 0 0 0 0 0 0 -0.7368 1.0141 1.1191 O 0 0 0 0 0 0 -0.2298 0.6089 -0.1430 C 0 0 0 0 0 0 4.2168 0.9481 5.6403 C 0 0 0 0 0 0 4.2044 1.9220 6.8319 C 0 0 2 0 0 0 3.1784 2.2172 7.0578 H 0 0 0 0 0 0 5.0222 3.1875 6.5573 C 0 0 0 0 0 0 4.7376 1.2879 7.9754 O 0 0 0 0 0 0 3.1914 -3.6060 7.0550 O 0 0 0 0 0 0 -4.1477 0.2935 9.9918 H 0 0 0 0 0 0 -3.3173 1.7838 9.5265 H 0 0 0 0 0 0 -4.5116 1.0675 8.4443 H 0 0 0 0 0 0 -3.9780 -1.0074 7.1447 H 0 0 0 0 0 0 -2.2051 -2.3528 6.0694 H 0 0 0 0 0 0 0.7344 -0.5345 8.6704 H 0 0 0 0 0 0 -1.0335 0.8182 9.7207 H 0 0 0 0 0 0 2.7985 -0.8985 3.3770 H 0 0 0 0 0 0 1.6526 -0.3415 1.3001 H 0 0 0 0 0 0 -0.3149 1.0018 5.6541 H 0 0 0 0 0 0 -2.6600 0.9902 5.2196 H 0 0 0 0 0 0 -1.9272 2.6075 5.3469 H 0 0 0 0 0 0 -3.4481 2.3843 4.4922 H 0 0 0 0 0 0 -0.1524 -0.4770 -0.2119 H 0 0 0 0 0 0 0.7444 1.0565 -0.3436 H 0 0 0 0 0 0 -0.9115 0.9404 -0.9261 H 0 0 0 0 0 0 5.2421 0.7084 5.3520 H 0 0 0 0 0 0 3.7691 1.4283 4.7694 H 0 0 0 0 0 0 4.6243 3.7309 5.6996 H 0 0 0 0 0 0 4.9955 3.8640 7.4125 H 0 0 0 0 0 0 6.0672 2.9569 6.3475 H 0 0 0 0 0 0 5.5874 0.9239 7.7660 H 0 0 0 0 0 0 4.1342 -3.7138 7.0716 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00778953 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > 31.9949 > 9.96966e-05 > 1 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > ZINC00778953-171 $$$$ ZINC00778953 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.5595 1.0882 11.1997 C 0 0 0 0 0 0 -1.2433 0.2365 9.9879 C 0 0 0 0 0 0 -2.2806 -0.2278 9.1565 C 0 0 0 0 0 0 -1.9820 -1.0201 8.0311 C 0 0 0 0 0 0 -0.6450 -1.3492 7.7099 C 0 0 0 0 0 0 0.3849 -0.9111 8.5762 C 0 0 0 0 0 0 0.0892 -0.1138 9.6977 C 0 0 0 0 0 0 -0.3993 -2.1869 6.4948 C 0 0 0 0 0 0 -1.2288 -3.0068 6.1021 O 0 0 0 0 0 0 0.8214 -1.9269 5.5937 C 0 0 2 0 0 0 2.0776 -2.5689 6.1521 C 0 0 0 0 0 0 3.1483 -1.4925 6.2844 C 0 0 0 0 0 0 4.2952 -1.6544 6.7042 O 0 0 0 0 0 0 2.5875 -0.3332 5.9085 N 0 0 0 0 0 0 1.2182 -0.4440 5.3968 C 0 0 1 0 0 0 0.5930 0.2226 5.9925 H 0 0 0 0 0 0 1.0585 -0.0298 3.9364 C 0 0 0 0 0 0 2.1165 -0.1468 3.0103 C 0 0 0 0 0 0 1.9290 0.2345 1.6698 C 0 0 0 0 0 0 0.6786 0.7328 1.2281 C 0 0 0 0 0 0 -0.3893 0.8410 2.1481 C 0 0 0 0 0 0 -0.1896 0.4562 3.4973 C 0 0 0 0 0 0 -1.5861 1.3266 1.6634 O 0 0 0 0 0 0 -2.7047 1.3744 2.5360 C 0 0 0 0 0 0 0.4290 1.1249 -0.0708 O 0 0 0 0 0 0 1.4695 1.0037 -1.0284 C 0 0 0 0 0 0 3.2295 0.9743 6.0624 C 0 0 0 0 0 0 2.8754 1.6269 7.4121 C 0 0 2 0 0 0 1.7931 1.7396 7.4995 H 0 0 0 0 0 0 3.5228 3.0048 7.5771 C 0 0 0 0 0 0 3.3159 0.8076 8.4741 O 0 0 0 0 0 0 2.2139 -3.7647 6.4163 O 0 0 0 0 0 0 -1.7375 0.4537 12.0683 H 0 0 0 0 0 0 -0.7326 1.7608 11.4295 H 0 0 0 0 0 0 -2.4491 1.6950 11.0286 H 0 0 0 0 0 0 -3.3093 0.0172 9.3795 H 0 0 0 0 0 0 -2.7919 -1.3717 7.4061 H 0 0 0 0 0 0 1.4175 -1.1742 8.4201 H 0 0 0 0 0 0 0.8959 0.2199 10.3365 H 0 0 0 0 0 0 3.0821 -0.5283 3.3097 H 0 0 0 0 0 0 2.7643 0.1329 0.9946 H 0 0 0 0 0 0 -0.9914 0.5294 4.2157 H 0 0 0 0 0 0 -2.9552 0.3843 2.9193 H 0 0 0 0 0 0 -2.5302 2.0544 3.3707 H 0 0 0 0 0 0 -3.5712 1.7434 1.9874 H 0 0 0 0 0 0 1.7885 -0.0333 -1.1419 H 0 0 0 0 0 0 2.3286 1.6217 -0.7643 H 0 0 0 0 0 0 1.1055 1.3436 -1.9978 H 0 0 0 0 0 0 4.3117 0.8774 5.9530 H 0 0 0 0 0 0 2.9081 1.6263 5.2491 H 0 0 0 0 0 0 3.1874 3.6907 6.7985 H 0 0 0 0 0 0 3.2581 3.4485 8.5379 H 0 0 0 0 0 0 4.6107 2.9499 7.5246 H 0 0 0 0 0 0 4.2191 0.5548 8.3296 H 0 0 0 0 0 0 0.6296 -2.3945 4.6279 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778953 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 28_S_31_27_30_29 > 23.1572 > 0.000126203 > 1 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 28_S_31_27_30_29 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 28_S_31_27_30_29 > ZINC00778953-172 $$$$ ZINC00778953 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.1491 0.6246 7.9814 C 0 0 0 0 0 0 -2.8584 -0.1343 7.7538 C 0 0 0 0 0 0 -2.8174 -1.1901 6.8209 C 0 0 0 0 0 0 -1.6209 -1.9024 6.6115 C 0 0 0 0 0 0 -0.4528 -1.5588 7.3218 C 0 0 0 0 0 0 -0.4998 -0.5072 8.2620 C 0 0 0 0 0 0 -1.6964 0.2038 8.4769 C 0 0 0 0 0 0 0.7907 -2.3052 7.0970 C 0 0 0 0 0 0 0.7284 -3.5794 7.5201 O 0 0 0 0 0 0 1.9200 -1.7485 6.5993 C 0 0 0 0 0 0 3.2017 -2.4373 6.4717 C 0 0 0 0 0 0 4.2268 -1.4098 6.0001 C 0 0 0 0 0 0 5.4295 -1.6108 5.8175 O 0 0 0 0 0 0 3.5689 -0.2485 5.8487 N 0 0 0 0 0 0 2.1295 -0.3231 6.1145 C 0 0 1 0 0 0 1.8915 0.3590 6.9312 H 0 0 0 0 0 0 1.2922 0.0161 4.8825 C 0 0 0 0 0 0 1.5864 -0.5523 3.6257 C 0 0 0 0 0 0 0.8081 -0.2273 2.5009 C 0 0 0 0 0 0 -0.2801 0.6728 2.6113 C 0 0 0 0 0 0 -0.5830 1.2443 3.8683 C 0 0 0 0 0 0 0.2071 0.9089 4.9964 C 0 0 0 0 0 0 -1.6518 2.1155 3.9166 O 0 0 0 0 0 0 -2.0177 2.6706 5.1698 C 0 0 0 0 0 0 -1.0808 1.0360 1.5480 O 0 0 0 0 0 0 -0.8261 0.4558 0.2781 C 0 0 0 0 0 0 4.2099 1.0245 5.5112 C 0 0 0 0 0 0 4.4242 1.8978 6.7600 C 0 0 2 0 0 0 3.4597 2.1510 7.2030 H 0 0 0 0 0 0 5.1673 3.1985 6.4416 C 0 0 0 0 0 0 5.1689 1.1816 7.7224 O 0 0 0 0 0 0 3.4277 -3.6292 6.7026 O 0 0 0 0 0 0 -4.7885 0.0785 8.6753 H 0 0 0 0 0 0 -3.9567 1.6140 8.3971 H 0 0 0 0 0 0 -4.6904 0.7534 7.0435 H 0 0 0 0 0 0 -3.7027 -1.4617 6.2641 H 0 0 0 0 0 0 -1.5967 -2.7136 5.8984 H 0 0 0 0 0 0 0.3810 -0.2510 8.8321 H 0 0 0 0 0 0 -1.7193 1.0023 9.2044 H 0 0 0 0 0 0 2.4091 -1.2425 3.5092 H 0 0 0 0 0 0 1.0678 -0.6840 1.5587 H 0 0 0 0 0 0 -0.0125 1.3257 5.9669 H 0 0 0 0 0 0 -2.2859 1.8935 5.8847 H 0 0 0 0 0 0 -1.2169 3.2842 5.5841 H 0 0 0 0 0 0 -2.8897 3.3109 5.0383 H 0 0 0 0 0 0 -0.9282 -0.6298 0.3078 H 0 0 0 0 0 0 0.1673 0.7178 -0.0880 H 0 0 0 0 0 0 -1.5521 0.8348 -0.4410 H 0 0 0 0 0 0 5.1601 0.8451 5.0039 H 0 0 0 0 0 0 3.5891 1.5587 4.7906 H 0 0 0 0 0 0 4.6093 3.8017 5.7246 H 0 0 0 0 0 0 5.3026 3.8021 7.3400 H 0 0 0 0 0 0 6.1536 3.0078 6.0171 H 0 0 0 0 0 0 5.9715 0.8647 7.3291 H 0 0 0 0 0 0 1.5772 -3.9821 7.3703 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778953 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > 36.4046 > 0.000127532 > 1 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > ZINC00778953-173 $$$$ ZINC00778954 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.4119 -3.9359 2.7788 C 0 0 0 0 0 0 4.2116 -3.2961 2.1127 C 0 0 0 0 0 0 3.6422 -3.8848 0.9665 C 0 0 0 0 0 0 2.5312 -3.2858 0.3423 C 0 0 0 0 0 0 1.9771 -2.0902 0.8521 C 0 0 0 0 0 0 2.5451 -1.5135 2.0131 C 0 0 0 0 0 0 3.6584 -2.1106 2.6359 C 0 0 0 0 0 0 0.8282 -1.4620 0.1363 C 0 0 0 0 0 0 0.0396 -2.1451 -0.5181 O 0 0 0 0 0 0 0.7072 0.0129 0.1793 C 0 0 0 0 0 0 -0.4195 0.7114 0.3548 C 0 0 0 0 0 0 -0.1239 2.1173 0.2524 C 0 0 0 0 0 0 -0.9221 3.0435 0.3824 O 0 0 0 0 0 0 1.1962 2.2291 0.0117 N 0 0 0 0 0 0 1.8799 0.9356 -0.0582 C 0 0 2 0 0 0 2.5807 0.8841 0.7748 H 0 0 0 0 0 0 2.6215 0.6675 -1.3654 C 0 0 0 0 0 0 2.1350 1.1442 -2.5995 C 0 0 0 0 0 0 2.8342 0.8688 -3.7884 C 0 0 0 0 0 0 4.0276 0.1045 -3.7655 C 0 0 0 0 0 0 4.5140 -0.3856 -2.5316 C 0 0 0 0 0 0 3.8068 -0.0943 -1.3393 C 0 0 0 0 0 0 5.6736 -1.1326 -2.5631 O 0 0 0 0 0 0 6.0974 -1.7712 -1.3678 C 0 0 0 0 0 0 4.7588 -0.2032 -4.8944 O 0 0 0 0 0 0 4.2790 0.2408 -6.1539 C 0 0 0 0 0 0 1.9520 3.4795 -0.0199 C 0 0 0 0 0 0 2.0714 4.1043 1.3821 C 0 0 2 0 0 0 1.0830 4.2464 1.8236 H 0 0 0 0 0 0 2.7958 5.4537 1.3443 C 0 0 0 0 0 0 2.8234 3.2302 2.1996 O 0 0 0 0 0 0 -1.6620 0.2601 0.5811 O 0 0 0 0 0 0 6.3337 -3.5591 2.3353 H 0 0 0 0 0 0 5.4289 -3.7169 3.8468 H 0 0 0 0 0 0 5.3908 -5.0196 2.6594 H 0 0 0 0 0 0 4.0552 -4.7957 0.5569 H 0 0 0 0 0 0 2.1085 -3.7429 -0.5423 H 0 0 0 0 0 0 2.1297 -0.6147 2.4454 H 0 0 0 0 0 0 4.0827 -1.6558 3.5198 H 0 0 0 0 0 0 1.2223 1.7201 -2.6475 H 0 0 0 0 0 0 2.4295 1.2534 -4.7112 H 0 0 0 0 0 0 4.1591 -0.4559 -0.3853 H 0 0 0 0 0 0 6.9787 -2.3769 -1.5773 H 0 0 0 0 0 0 6.3722 -1.0443 -0.6025 H 0 0 0 0 0 0 5.3270 -2.4362 -0.9757 H 0 0 0 0 0 0 4.9598 -0.0960 -6.9355 H 0 0 0 0 0 0 3.2942 -0.1734 -6.3742 H 0 0 0 0 0 0 4.2350 1.3295 -6.2024 H 0 0 0 0 0 0 2.9419 3.3073 -0.4451 H 0 0 0 0 0 0 1.4445 4.1710 -0.6945 H 0 0 0 0 0 0 2.2557 6.1668 0.7203 H 0 0 0 0 0 0 2.8798 5.8916 2.3392 H 0 0 0 0 0 0 3.8023 5.3548 0.9355 H 0 0 0 0 0 0 2.8905 3.6055 3.0660 H 0 0 0 0 0 0 -2.2192 1.0274 0.6193 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00778954 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > 30.3017 > 6.63906e-05 > 1 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > ZINC00778954-174 $$$$ ZINC00778954 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.4926 -1.1433 5.5821 C 0 0 0 0 0 0 3.0441 -1.4249 4.1631 C 0 0 0 0 0 0 3.9373 -2.0053 3.2407 C 0 0 0 0 0 0 3.5193 -2.2657 1.9211 C 0 0 0 0 0 0 2.2118 -1.9337 1.5040 C 0 0 0 0 0 0 1.3038 -1.4029 2.4497 C 0 0 0 0 0 0 1.7230 -1.1359 3.7674 C 0 0 0 0 0 0 1.8157 -2.2344 0.0981 C 0 0 0 0 0 0 1.8941 -3.3707 -0.3652 O 0 0 0 0 0 0 1.4745 -1.0791 -0.8621 C 0 0 1 0 0 0 0.2024 -0.3774 -0.4301 C 0 0 0 0 0 0 0.5763 0.9926 0.1236 C 0 0 0 0 0 0 -0.1705 1.7606 0.7302 O 0 0 0 0 0 0 1.8878 1.1504 -0.0991 N 0 0 0 0 0 0 2.5147 0.0664 -0.8628 C 0 0 2 0 0 0 3.4294 -0.2305 -0.3460 H 0 0 0 0 0 0 2.9002 0.4461 -2.2928 C 0 0 0 0 0 0 2.3706 1.5819 -2.9428 C 0 0 0 0 0 0 2.7468 1.8817 -4.2642 C 0 0 0 0 0 0 3.6556 1.0508 -4.9642 C 0 0 0 0 0 0 4.1859 -0.0914 -4.3223 C 0 0 0 0 0 0 3.8023 -0.3834 -2.9896 C 0 0 0 0 0 0 5.0631 -0.8682 -5.0507 O 0 0 0 0 0 0 5.5907 -2.0420 -4.4520 C 0 0 0 0 0 0 4.0639 1.2878 -6.2606 O 0 0 0 0 0 0 3.5477 2.4234 -6.9375 C 0 0 0 0 0 0 2.6970 2.2404 0.4448 C 0 0 0 0 0 0 3.0484 1.9806 1.9203 C 0 0 2 0 0 0 2.1637 1.6691 2.4793 H 0 0 0 0 0 0 3.6621 3.2083 2.5990 C 0 0 0 0 0 0 4.0149 0.9541 1.9512 O 0 0 0 0 0 0 -0.9332 -0.8505 -0.5039 O 0 0 0 0 0 0 4.5580 -0.9132 5.6171 H 0 0 0 0 0 0 2.9515 -0.2951 6.0028 H 0 0 0 0 0 0 3.3093 -2.0135 6.2131 H 0 0 0 0 0 0 4.9457 -2.2566 3.5395 H 0 0 0 0 0 0 4.2126 -2.7149 1.2230 H 0 0 0 0 0 0 0.2737 -1.2074 2.1870 H 0 0 0 0 0 0 1.0189 -0.7237 4.4772 H 0 0 0 0 0 0 1.6727 2.2404 -2.4467 H 0 0 0 0 0 0 2.3203 2.7601 -4.7227 H 0 0 0 0 0 0 4.1942 -1.2498 -2.4797 H 0 0 0 0 0 0 6.2477 -2.5426 -5.1631 H 0 0 0 0 0 0 6.1828 -1.8065 -3.5668 H 0 0 0 0 0 0 4.7998 -2.7441 -4.1845 H 0 0 0 0 0 0 3.9671 2.4625 -7.9427 H 0 0 0 0 0 0 2.4626 2.3702 -7.0356 H 0 0 0 0 0 0 3.8221 3.3491 -6.4301 H 0 0 0 0 0 0 3.6004 2.3795 -0.1515 H 0 0 0 0 0 0 2.1303 3.1694 0.3572 H 0 0 0 0 0 0 2.9594 4.0422 2.6067 H 0 0 0 0 0 0 3.9300 2.9963 3.6344 H 0 0 0 0 0 0 4.5641 3.5391 2.0826 H 0 0 0 0 0 0 3.8465 0.3907 2.6983 H 0 0 0 0 0 0 1.3359 -1.4883 -1.8627 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778954 > 10_S_11_8_15_55 > 15_S_14_17_10_16 > 28_S_31_27_30_29 > 19.989 > 4.57837e-05 > 1 > 10_S_11_8_15_55 > 15_S_14_17_10_16 > 28_S_31_27_30_29 > 10_S_11_8_15_55 > 15_S_14_17_10_16 > 28_S_31_27_30_29 > ZINC00778954-175 $$$$ ZINC00778954 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.5362 -4.2569 1.6212 C 0 0 0 0 0 0 4.2663 -3.4707 1.3709 C 0 0 0 0 0 0 3.3981 -3.8482 0.3267 C 0 0 0 0 0 0 2.2146 -3.1215 0.0938 C 0 0 0 0 0 0 1.8928 -2.0056 0.8930 C 0 0 0 0 0 0 2.7603 -1.6366 1.9438 C 0 0 0 0 0 0 3.9426 -2.3639 2.1816 C 0 0 0 0 0 0 0.6569 -1.2536 0.6408 C 0 0 0 0 0 0 -0.4556 -1.9763 0.8577 O 0 0 0 0 0 0 0.6272 0.0608 0.3165 C 0 0 0 0 0 0 -0.5901 0.8563 0.1751 C 0 0 0 0 0 0 -0.1659 2.3055 -0.0484 C 0 0 0 0 0 0 -0.9166 3.2763 -0.1636 O 0 0 0 0 0 0 1.1756 2.3163 -0.0507 N 0 0 0 0 0 0 1.7994 0.9968 0.0713 C 0 0 2 0 0 0 2.4424 1.0048 0.9523 H 0 0 0 0 0 0 2.6075 0.6176 -1.1695 C 0 0 0 0 0 0 2.0840 0.8065 -2.4657 C 0 0 0 0 0 0 2.8417 0.4511 -3.5954 C 0 0 0 0 0 0 4.1385 -0.1005 -3.4511 C 0 0 0 0 0 0 4.6694 -0.2946 -2.1554 C 0 0 0 0 0 0 3.8968 0.0667 -1.0232 C 0 0 0 0 0 0 5.9372 -0.8331 -2.0742 O 0 0 0 0 0 0 6.4833 -1.0864 -0.7895 C 0 0 0 0 0 0 4.9340 -0.4686 -4.5167 O 0 0 0 0 0 0 4.4237 -0.3075 -5.8310 C 0 0 0 0 0 0 2.0034 3.5211 -0.0890 C 0 0 0 0 0 0 1.9512 4.2811 1.2485 C 0 0 2 0 0 0 0.9186 4.5169 1.5138 H 0 0 0 0 0 0 2.7605 5.5808 1.1988 C 0 0 0 0 0 0 2.5116 3.4558 2.2500 O 0 0 0 0 0 0 -1.7537 0.4470 0.2355 O 0 0 0 0 0 0 5.9801 -4.5814 0.6795 H 0 0 0 0 0 0 6.2746 -3.6543 2.1507 H 0 0 0 0 0 0 5.3188 -5.1405 2.2217 H 0 0 0 0 0 0 3.6330 -4.6972 -0.2990 H 0 0 0 0 0 0 1.5515 -3.4178 -0.7059 H 0 0 0 0 0 0 2.5159 -0.7982 2.5792 H 0 0 0 0 0 0 4.5946 -2.0712 2.9919 H 0 0 0 0 0 0 1.0984 1.2241 -2.6093 H 0 0 0 0 0 0 2.4035 0.6127 -4.5677 H 0 0 0 0 0 0 4.2787 -0.0775 -0.0246 H 0 0 0 0 0 0 7.4727 -1.5295 -0.9005 H 0 0 0 0 0 0 6.5960 -0.1666 -0.2145 H 0 0 0 0 0 0 5.8688 -1.7910 -0.2300 H 0 0 0 0 0 0 5.1678 -0.6522 -6.5490 H 0 0 0 0 0 0 3.5203 -0.8994 -5.9835 H 0 0 0 0 0 0 4.2140 0.7399 -6.0517 H 0 0 0 0 0 0 3.0334 3.2618 -0.3386 H 0 0 0 0 0 0 1.6462 4.1626 -0.8966 H 0 0 0 0 0 0 2.3686 6.2528 0.4343 H 0 0 0 0 0 0 2.7222 6.1133 2.1494 H 0 0 0 0 0 0 3.8085 5.3898 0.9635 H 0 0 0 0 0 0 2.4612 3.9081 3.0803 H 0 0 0 0 0 0 -1.2070 -1.4138 0.7033 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778954 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > 34.3704 > 5.67525e-05 > 1 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > ZINC00778954-176 $$$$ ZINC00778955 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.8383 8.9770 -0.4292 C 0 0 0 0 0 0 -0.9598 7.5441 -0.9042 C 0 0 0 0 0 0 -0.4092 7.1590 -2.1422 C 0 0 0 0 0 0 -0.5248 5.8265 -2.5828 C 0 0 0 0 0 0 -1.1909 4.8593 -1.7952 C 0 0 0 0 0 0 -1.7497 5.2591 -0.5563 C 0 0 0 0 0 0 -1.6332 6.5914 -0.1149 C 0 0 0 0 0 0 -1.2635 3.4490 -2.2854 C 0 0 0 0 0 0 -0.9561 3.1509 -3.4408 O 0 0 0 0 0 0 -1.6814 2.4053 -1.3302 C 0 0 0 0 0 0 -2.8248 1.7159 -1.3608 C 0 0 0 0 0 0 -2.8451 0.7955 -0.2533 C 0 0 0 0 0 0 -3.7489 0.0119 0.0301 O 0 0 0 0 0 0 -1.6969 0.9706 0.4300 N 0 0 0 0 0 0 -0.8275 1.9951 -0.1574 C 0 0 1 0 0 0 -0.7581 2.8224 0.5488 H 0 0 0 0 0 0 0.5713 1.5147 -0.5516 C 0 0 0 0 0 0 0.7869 0.1831 -0.9706 C 0 0 0 0 0 0 2.0696 -0.2490 -1.3533 C 0 0 0 0 0 0 3.1625 0.6491 -1.3267 C 0 0 0 0 0 0 2.9404 1.9778 -0.9166 C 0 0 0 0 0 0 1.6526 2.4258 -0.5340 C 0 0 0 0 0 0 1.3902 3.7176 -0.1323 O 0 0 0 0 0 0 2.3242 4.7293 -0.4793 C 0 0 0 0 0 0 4.4514 0.3129 -1.6795 O 0 0 0 0 0 0 4.6964 -1.0053 -2.1472 C 0 0 0 0 0 0 -1.3689 0.3451 1.7095 C 0 0 0 0 0 0 -2.1591 0.9889 2.8633 C 0 0 1 0 0 0 -3.2248 1.0150 2.6269 H 0 0 0 0 0 0 -1.9712 0.2398 4.1862 C 0 0 0 0 0 0 -1.7035 2.3135 3.0471 O 0 0 0 0 0 0 -3.8381 1.8106 -2.2341 O 0 0 0 0 0 0 -1.6966 9.5583 -0.7668 H 0 0 0 0 0 0 -0.7975 9.0239 0.6594 H 0 0 0 0 0 0 0.0673 9.4420 -0.8198 H 0 0 0 0 0 0 0.1039 7.8815 -2.7605 H 0 0 0 0 0 0 -0.0917 5.5454 -3.5330 H 0 0 0 0 0 0 -2.2793 4.5586 0.0725 H 0 0 0 0 0 0 -2.0661 6.8775 0.8331 H 0 0 0 0 0 0 -0.0319 -0.5197 -1.0117 H 0 0 0 0 0 0 2.1875 -1.2748 -1.6668 H 0 0 0 0 0 0 3.7890 2.6437 -0.9024 H 0 0 0 0 0 0 1.8913 5.7052 -0.2586 H 0 0 0 0 0 0 3.2443 4.6370 0.0985 H 0 0 0 0 0 0 2.5603 4.7082 -1.5443 H 0 0 0 0 0 0 4.4724 -1.7482 -1.3805 H 0 0 0 0 0 0 4.1162 -1.2243 -3.0447 H 0 0 0 0 0 0 5.7507 -1.1055 -2.4044 H 0 0 0 0 0 0 -1.6134 -0.7165 1.6420 H 0 0 0 0 0 0 -0.2952 0.3986 1.8934 H 0 0 0 0 0 0 -0.9228 0.1918 4.4818 H 0 0 0 0 0 0 -2.5257 0.7226 4.9919 H 0 0 0 0 0 0 -2.3397 -0.7837 4.1076 H 0 0 0 0 0 0 -0.8023 2.2982 3.3349 H 0 0 0 0 0 0 -4.4823 1.1692 -1.9608 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00778955 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 27.7682 > 6.40596e-05 > 1 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778955-177 $$$$ ZINC00778955 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.3543 8.5535 0.6376 C 0 0 0 0 0 0 -2.6159 7.4374 -0.0714 C 0 0 0 0 0 0 -2.1266 7.6283 -1.3776 C 0 0 0 0 0 0 -1.4420 6.5875 -2.0342 C 0 0 0 0 0 0 -1.2471 5.3337 -1.4085 C 0 0 0 0 0 0 -1.7299 5.1623 -0.0885 C 0 0 0 0 0 0 -2.4126 6.2016 0.5715 C 0 0 0 0 0 0 -0.4905 4.2830 -2.1666 C 0 0 0 0 0 0 0.2970 4.5883 -3.0640 O 0 0 0 0 0 0 -0.6790 2.7791 -1.8927 C 0 0 2 0 0 0 -2.1431 2.3857 -1.8520 C 0 0 0 0 0 0 -2.4015 1.6486 -0.5432 C 0 0 0 0 0 0 -3.4804 1.1882 -0.1689 O 0 0 0 0 0 0 -1.2414 1.6179 0.1295 N 0 0 0 0 0 0 -0.1056 2.2375 -0.5646 C 0 0 1 0 0 0 0.2531 3.0527 0.0657 H 0 0 0 0 0 0 1.0732 1.2976 -0.8323 C 0 0 0 0 0 0 0.8911 -0.1007 -0.9292 C 0 0 0 0 0 0 1.9808 -0.9482 -1.1989 C 0 0 0 0 0 0 3.2755 -0.4092 -1.3842 C 0 0 0 0 0 0 3.4492 0.9856 -1.3003 C 0 0 0 0 0 0 2.3590 1.8495 -1.0333 C 0 0 0 0 0 0 2.4786 3.2202 -0.9518 O 0 0 0 0 0 0 3.6509 3.8230 -1.4803 C 0 0 0 0 0 0 4.3988 -1.1621 -1.6481 O 0 0 0 0 0 0 4.2521 -2.5700 -1.7631 C 0 0 0 0 0 0 -1.0881 1.0858 1.4858 C 0 0 0 0 0 0 -1.6489 2.0562 2.5404 C 0 0 1 0 0 0 -2.6377 2.4147 2.2466 H 0 0 0 0 0 0 -1.7539 1.4148 3.9274 C 0 0 0 0 0 0 -0.7726 3.1583 2.6421 O 0 0 0 0 0 0 -2.9617 2.5796 -2.7533 O 0 0 0 0 0 0 -4.4228 8.4867 0.4318 H 0 0 0 0 0 0 -3.2072 8.4940 1.7163 H 0 0 0 0 0 0 -2.9997 9.5290 0.3035 H 0 0 0 0 0 0 -2.2712 8.5728 -1.8824 H 0 0 0 0 0 0 -1.0699 6.7566 -3.0356 H 0 0 0 0 0 0 -1.5843 4.2496 0.4597 H 0 0 0 0 0 0 -2.7723 6.0441 1.5787 H 0 0 0 0 0 0 -0.0854 -0.5441 -0.8024 H 0 0 0 0 0 0 1.7965 -2.0099 -1.2609 H 0 0 0 0 0 0 4.4458 1.3727 -1.4456 H 0 0 0 0 0 0 3.5241 4.9055 -1.4883 H 0 0 0 0 0 0 4.5248 3.5975 -0.8683 H 0 0 0 0 0 0 3.8361 3.5064 -2.5079 H 0 0 0 0 0 0 3.8878 -3.0102 -0.8339 H 0 0 0 0 0 0 3.5781 -2.8354 -2.5787 H 0 0 0 0 0 0 5.2226 -3.0161 -1.9801 H 0 0 0 0 0 0 -1.6263 0.1373 1.5396 H 0 0 0 0 0 0 -0.0437 0.8491 1.6929 H 0 0 0 0 0 0 -0.7912 1.0433 4.2797 H 0 0 0 0 0 0 -2.1286 2.1285 4.6624 H 0 0 0 0 0 0 -2.4472 0.5729 3.9127 H 0 0 0 0 0 0 0.0310 2.8846 3.0606 H 0 0 0 0 0 0 -0.2408 2.2366 -2.7302 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778955 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 28_R_31_27_30_29 > 19.3302 > 7.448e-05 > 1 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 28_R_31_27_30_29 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 28_R_31_27_30_29 > ZINC00778955-178 $$$$ ZINC00778955 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.4425 7.7067 -1.7763 C 0 0 0 0 0 0 0.4622 6.5582 -1.8898 C 0 0 0 0 0 0 0.4145 5.7820 -3.0652 C 0 0 0 0 0 0 -0.4965 4.7131 -3.1696 C 0 0 0 0 0 0 -1.3627 4.4027 -2.1007 C 0 0 0 0 0 0 -1.3238 5.1964 -0.9334 C 0 0 0 0 0 0 -0.4152 6.2667 -0.8263 C 0 0 0 0 0 0 -2.2807 3.2585 -2.2133 C 0 0 0 0 0 0 -3.1380 3.3618 -3.2438 O 0 0 0 0 0 0 -2.3174 2.2325 -1.3293 C 0 0 0 0 0 0 -3.2561 1.1149 -1.3792 C 0 0 0 0 0 0 -2.9618 0.2132 -0.1812 C 0 0 0 0 0 0 -3.5669 -0.8173 0.1192 O 0 0 0 0 0 0 -1.9316 0.7663 0.4772 N 0 0 0 0 0 0 -1.4280 2.0065 -0.1180 C 0 0 1 0 0 0 -1.6357 2.8213 0.5728 H 0 0 0 0 0 0 0.0664 1.9330 -0.4395 C 0 0 0 0 0 0 0.5185 1.1643 -1.5343 C 0 0 0 0 0 0 1.8867 1.1061 -1.8534 C 0 0 0 0 0 0 2.8310 1.8122 -1.0722 C 0 0 0 0 0 0 2.3766 2.5636 0.0286 C 0 0 0 0 0 0 1.0010 2.6335 0.3596 C 0 0 0 0 0 0 0.5252 3.3349 1.4482 O 0 0 0 0 0 0 1.3516 4.3567 1.9876 C 0 0 0 0 0 0 4.1885 1.8123 -1.3087 O 0 0 0 0 0 0 4.6730 1.0937 -2.4337 C 0 0 0 0 0 0 -1.3736 0.2571 1.7316 C 0 0 0 0 0 0 -2.1479 0.7902 2.9489 C 0 0 1 0 0 0 -3.2169 0.6023 2.8297 H 0 0 0 0 0 0 -1.6781 0.1482 4.2579 C 0 0 0 0 0 0 -1.9390 2.1835 3.0568 O 0 0 0 0 0 0 -4.1267 0.9193 -2.2330 O 0 0 0 0 0 0 1.0024 8.6176 -2.1827 H 0 0 0 0 0 0 1.7122 7.8890 -0.7358 H 0 0 0 0 0 0 2.3581 7.4910 -2.3278 H 0 0 0 0 0 0 1.0754 6.0008 -3.8913 H 0 0 0 0 0 0 -0.5247 4.1195 -4.0717 H 0 0 0 0 0 0 -1.9929 4.9900 -0.1116 H 0 0 0 0 0 0 -0.3974 6.8611 0.0755 H 0 0 0 0 0 0 -0.1824 0.6191 -2.1486 H 0 0 0 0 0 0 2.1857 0.5127 -2.7038 H 0 0 0 0 0 0 3.1194 3.0787 0.6171 H 0 0 0 0 0 0 0.7734 4.9491 2.6965 H 0 0 0 0 0 0 2.2023 3.9372 2.5257 H 0 0 0 0 0 0 1.7124 5.0330 1.2108 H 0 0 0 0 0 0 4.4585 0.0277 -2.3481 H 0 0 0 0 0 0 4.2489 1.4752 -3.3635 H 0 0 0 0 0 0 5.7552 1.2078 -2.4944 H 0 0 0 0 0 0 -1.4234 -0.8336 1.7180 H 0 0 0 0 0 0 -0.3137 0.4995 1.8109 H 0 0 0 0 0 0 -0.6160 0.3199 4.4355 H 0 0 0 0 0 0 -2.2287 0.5495 5.1097 H 0 0 0 0 0 0 -1.8423 -0.9298 4.2435 H 0 0 0 0 0 0 -1.0114 2.3695 2.9896 H 0 0 0 0 0 0 -3.7163 2.6068 -3.2227 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778955 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 32.9553 > 0.000146207 > 1 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778955-179 $$$$ ZINC00778956 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.1019 9.1020 -4.3414 C 0 0 0 0 0 0 -4.5791 7.7497 -3.9033 C 0 0 0 0 0 0 -5.2345 6.5715 -4.3110 C 0 0 0 0 0 0 -4.7488 5.3145 -3.9018 C 0 0 0 0 0 0 -3.6016 5.2133 -3.0809 C 0 0 0 0 0 0 -2.9548 6.4051 -2.6708 C 0 0 0 0 0 0 -3.4396 7.6628 -3.0798 C 0 0 0 0 0 0 -3.1209 3.8568 -2.6681 C 0 0 0 0 0 0 -3.8552 2.8736 -2.7722 O 0 0 0 0 0 0 -1.7389 3.7200 -2.1493 C 0 0 0 0 0 0 -0.6167 4.1447 -2.7383 C 0 0 0 0 0 0 0.5046 3.8805 -1.8747 C 0 0 0 0 0 0 1.6666 4.2195 -2.0912 O 0 0 0 0 0 0 0.0284 3.2621 -0.7732 N 0 0 0 0 0 0 -1.4349 3.1136 -0.8015 C 0 0 2 0 0 0 -1.8449 3.7701 -0.0334 H 0 0 0 0 0 0 -1.9548 1.6871 -0.6101 C 0 0 0 0 0 0 -1.2557 0.5911 -1.1585 C 0 0 0 0 0 0 -1.7340 -0.7211 -0.9972 C 0 0 0 0 0 0 -2.9339 -0.9597 -0.2875 C 0 0 0 0 0 0 -3.6372 0.1382 0.2444 C 0 0 0 0 0 0 -3.1664 1.4654 0.0860 C 0 0 0 0 0 0 -3.8327 2.5664 0.5827 O 0 0 0 0 0 0 -5.2066 2.4162 0.9088 C 0 0 0 0 0 0 -3.4747 -2.2097 -0.0758 O 0 0 0 0 0 0 -2.7940 -3.3325 -0.6162 C 0 0 0 0 0 0 0.7751 2.9557 0.4532 C 0 0 0 0 0 0 2.1075 2.2054 0.2296 C 0 0 1 0 0 0 2.7624 2.7463 -0.4531 H 0 0 0 0 0 0 2.8624 2.0015 1.5477 C 0 0 0 0 0 0 1.8414 0.9262 -0.3014 O 0 0 0 0 0 0 -0.4683 4.7456 -3.9282 O 0 0 0 0 0 0 -5.8303 9.4746 -3.6209 H 0 0 0 0 0 0 -4.2913 9.8271 -4.4183 H 0 0 0 0 0 0 -5.5856 9.0347 -5.3163 H 0 0 0 0 0 0 -6.1124 6.6240 -4.9389 H 0 0 0 0 0 0 -5.2639 4.4201 -4.2246 H 0 0 0 0 0 0 -2.0840 6.3749 -2.0339 H 0 0 0 0 0 0 -2.9328 8.5608 -2.7567 H 0 0 0 0 0 0 -0.3391 0.7480 -1.7070 H 0 0 0 0 0 0 -1.1579 -1.5253 -1.4274 H 0 0 0 0 0 0 -4.5495 -0.0699 0.7805 H 0 0 0 0 0 0 -5.7671 1.9708 0.0852 H 0 0 0 0 0 0 -5.3384 1.8108 1.8062 H 0 0 0 0 0 0 -5.6379 3.3971 1.1074 H 0 0 0 0 0 0 -3.3456 -4.2398 -0.3707 H 0 0 0 0 0 0 -2.7261 -3.2719 -1.7032 H 0 0 0 0 0 0 -1.7925 -3.4315 -0.1955 H 0 0 0 0 0 0 0.1410 2.3814 1.1304 H 0 0 0 0 0 0 0.9749 3.9026 0.9559 H 0 0 0 0 0 0 3.8020 1.4706 1.3927 H 0 0 0 0 0 0 3.1027 2.9590 2.0110 H 0 0 0 0 0 0 2.2689 1.4289 2.2619 H 0 0 0 0 0 0 2.6619 0.5106 -0.5223 H 0 0 0 0 0 0 0.4623 4.9078 -4.0257 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00778956 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 29.7253 > 8.91974e-05 > 1 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778956-180 $$$$ ZINC00778956 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.7483 5.8149 -4.5546 C 0 0 0 0 0 0 -5.3600 5.4428 -4.0771 C 0 0 0 0 0 0 -4.4235 4.8996 -4.9778 C 0 0 0 0 0 0 -3.1350 4.5486 -4.5311 C 0 0 0 0 0 0 -2.7585 4.7433 -3.1823 C 0 0 0 0 0 0 -3.7127 5.2758 -2.2815 C 0 0 0 0 0 0 -5.0023 5.6251 -2.7271 C 0 0 0 0 0 0 -1.3874 4.3344 -2.7536 C 0 0 0 0 0 0 -0.6905 3.5726 -3.4316 O 0 0 0 0 0 0 -0.8566 4.8685 -1.4047 C 0 0 2 0 0 0 0.5773 5.3119 -1.6139 C 0 0 0 0 0 0 1.5002 4.2029 -1.1130 C 0 0 0 0 0 0 2.7202 4.1479 -1.2737 O 0 0 0 0 0 0 0.7318 3.3343 -0.4344 N 0 0 0 0 0 0 -0.6642 3.7841 -0.3123 C 0 0 2 0 0 0 -0.7024 4.2847 0.6571 H 0 0 0 0 0 0 -1.7643 2.7141 -0.2800 C 0 0 0 0 0 0 -1.5982 1.4822 -0.9496 C 0 0 0 0 0 0 -2.6143 0.5115 -0.9352 C 0 0 0 0 0 0 -3.8279 0.7613 -0.2542 C 0 0 0 0 0 0 -3.9974 1.9966 0.3995 C 0 0 0 0 0 0 -2.9799 2.9836 0.3926 C 0 0 0 0 0 0 -3.1101 4.2162 1.0000 O 0 0 0 0 0 0 -4.3341 4.5190 1.6550 C 0 0 0 0 0 0 -4.8775 -0.1289 -0.1869 O 0 0 0 0 0 0 -4.7316 -1.3846 -0.8340 C 0 0 0 0 0 0 1.2736 2.2376 0.3751 C 0 0 0 0 0 0 1.9875 1.1625 -0.4808 C 0 0 1 0 0 0 1.9259 1.4001 -1.5448 H 0 0 0 0 0 0 3.4598 0.9829 -0.0921 C 0 0 0 0 0 0 1.3445 -0.0771 -0.2797 O 0 0 0 0 0 0 0.9186 6.4117 -2.0558 O 0 0 0 0 0 0 -7.4222 4.9643 -4.4495 H 0 0 0 0 0 0 -7.1502 6.6464 -3.9751 H 0 0 0 0 0 0 -6.7325 6.1134 -5.6032 H 0 0 0 0 0 0 -4.6885 4.7452 -6.0141 H 0 0 0 0 0 0 -2.4308 4.1276 -5.2359 H 0 0 0 0 0 0 -3.4893 5.4111 -1.2353 H 0 0 0 0 0 0 -5.7185 6.0274 -2.0252 H 0 0 0 0 0 0 -0.6879 1.2691 -1.4900 H 0 0 0 0 0 0 -2.4349 -0.4159 -1.4571 H 0 0 0 0 0 0 -4.9374 2.1597 0.9027 H 0 0 0 0 0 0 -5.1745 4.4956 0.9596 H 0 0 0 0 0 0 -4.5263 3.8315 2.4799 H 0 0 0 0 0 0 -4.2802 5.5248 2.0713 H 0 0 0 0 0 0 -5.6372 -1.9729 -0.6864 H 0 0 0 0 0 0 -4.5882 -1.2647 -1.9087 H 0 0 0 0 0 0 -3.8982 -1.9528 -0.4186 H 0 0 0 0 0 0 0.4829 1.7938 0.9819 H 0 0 0 0 0 0 1.9705 2.6672 1.0969 H 0 0 0 0 0 0 3.9462 0.2227 -0.7035 H 0 0 0 0 0 0 4.0129 1.9127 -0.2330 H 0 0 0 0 0 0 3.5651 0.6913 0.9536 H 0 0 0 0 0 0 1.7575 -0.7285 -0.8277 H 0 0 0 0 0 0 -1.4455 5.7084 -1.0444 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778956 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 28_R_31_27_30_29 > 20.4188 > 9.09308e-05 > 1 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 28_R_31_27_30_29 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 28_R_31_27_30_29 > ZINC00778956-181 $$$$ ZINC00778956 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.7782 5.7470 -2.3319 C 0 0 0 0 0 0 -5.3602 5.4126 -2.7443 C 0 0 0 0 0 0 -5.1193 4.3853 -3.6788 C 0 0 0 0 0 0 -3.8000 4.0687 -4.0564 C 0 0 0 0 0 0 -2.7095 4.7636 -3.4943 C 0 0 0 0 0 0 -2.9559 5.7993 -2.5681 C 0 0 0 0 0 0 -4.2744 6.1226 -2.1935 C 0 0 0 0 0 0 -1.3375 4.4097 -3.8814 C 0 0 0 0 0 0 -1.0734 4.6502 -5.1774 O 0 0 0 0 0 0 -0.4015 3.9594 -3.0117 C 0 0 0 0 0 0 0.9870 3.6743 -3.3570 C 0 0 0 0 0 0 1.7062 3.2669 -2.0743 C 0 0 0 0 0 0 2.9125 3.0351 -1.9697 O 0 0 0 0 0 0 0.7854 3.2610 -1.0953 N 0 0 0 0 0 0 -0.5580 3.6650 -1.5282 C 0 0 2 0 0 0 -0.7909 4.6064 -1.0317 H 0 0 0 0 0 0 -1.6266 2.6080 -1.2378 C 0 0 0 0 0 0 -1.5488 1.3443 -1.8630 C 0 0 0 0 0 0 -2.5325 0.3664 -1.6351 C 0 0 0 0 0 0 -3.6177 0.6375 -0.7703 C 0 0 0 0 0 0 -3.6877 1.8958 -0.1426 C 0 0 0 0 0 0 -2.7023 2.8912 -0.3619 C 0 0 0 0 0 0 -2.7318 4.1301 0.2456 O 0 0 0 0 0 0 -3.9015 4.4996 0.9609 C 0 0 0 0 0 0 -4.6278 -0.2570 -0.4889 O 0 0 0 0 0 0 -4.5768 -1.5375 -1.1003 C 0 0 0 0 0 0 1.0572 3.0138 0.3250 C 0 0 0 0 0 0 1.7152 1.6445 0.6005 C 0 0 1 0 0 0 2.6329 1.5228 0.0240 H 0 0 0 0 0 0 2.0511 1.4694 2.0852 C 0 0 0 0 0 0 0.8115 0.6213 0.2468 O 0 0 0 0 0 0 1.5023 3.7565 -4.4767 O 0 0 0 0 0 0 -7.0889 5.1077 -1.5053 H 0 0 0 0 0 0 -6.8583 6.7865 -2.0130 H 0 0 0 0 0 0 -7.4688 5.5962 -3.1621 H 0 0 0 0 0 0 -5.9426 3.8341 -4.1093 H 0 0 0 0 0 0 -3.6210 3.2799 -4.7723 H 0 0 0 0 0 0 -2.1326 6.3495 -2.1384 H 0 0 0 0 0 0 -4.4453 6.9133 -1.4778 H 0 0 0 0 0 0 -0.7245 1.1112 -2.5196 H 0 0 0 0 0 0 -2.4275 -0.5845 -2.1336 H 0 0 0 0 0 0 -4.5222 2.0689 0.5178 H 0 0 0 0 0 0 -4.7925 4.4275 0.3351 H 0 0 0 0 0 0 -4.0331 3.8853 1.8523 H 0 0 0 0 0 0 -3.8114 5.5361 1.2849 H 0 0 0 0 0 0 -5.4373 -2.1241 -0.7789 H 0 0 0 0 0 0 -4.6173 -1.4616 -2.1878 H 0 0 0 0 0 0 -3.6784 -2.0829 -0.8082 H 0 0 0 0 0 0 0.1342 3.1045 0.9001 H 0 0 0 0 0 0 1.7139 3.8093 0.6797 H 0 0 0 0 0 0 2.5130 0.5011 2.2794 H 0 0 0 0 0 0 2.7512 2.2362 2.4185 H 0 0 0 0 0 0 1.1578 1.5447 2.7069 H 0 0 0 0 0 0 1.2370 -0.2162 0.3555 H 0 0 0 0 0 0 -0.1646 4.4207 -5.3393 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778956 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 35.402 > 0.000109867 > 1 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778956-182 $$$$ ZINC00778957 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.9866 5.6057 -1.1558 C 0 0 0 0 0 0 -6.0180 4.4928 -1.4974 C 0 0 0 0 0 0 -5.1080 4.6479 -2.5614 C 0 0 0 0 0 0 -4.2099 3.6110 -2.8798 C 0 0 0 0 0 0 -4.2066 2.4056 -2.1409 C 0 0 0 0 0 0 -5.1323 2.2551 -1.0796 C 0 0 0 0 0 0 -6.0303 3.2922 -0.7606 C 0 0 0 0 0 0 -3.2152 1.3434 -2.4892 C 0 0 0 0 0 0 -2.6072 1.3568 -3.5607 O 0 0 0 0 0 0 -2.9448 0.2952 -1.4862 C 0 0 0 0 0 0 -3.1994 -1.0090 -1.6104 C 0 0 0 0 0 0 -2.7555 -1.6896 -0.4207 C 0 0 0 0 0 0 -2.8172 -2.9005 -0.2168 O 0 0 0 0 0 0 -2.2493 -0.7554 0.4102 N 0 0 0 0 0 0 -2.3167 0.5997 -0.1518 C 0 0 1 0 0 0 -3.0282 1.1758 0.4384 H 0 0 0 0 0 0 -0.9763 1.3312 -0.2493 C 0 0 0 0 0 0 0.2030 0.6262 -0.5746 C 0 0 0 0 0 0 1.4325 1.2996 -0.6875 C 0 0 0 0 0 0 1.5016 2.6974 -0.4800 C 0 0 0 0 0 0 0.3206 3.3971 -0.1655 C 0 0 0 0 0 0 -0.9240 2.7308 -0.0547 C 0 0 0 0 0 0 -2.1013 3.3801 0.2464 O 0 0 0 0 0 0 -2.1728 4.7767 -0.0010 C 0 0 0 0 0 0 2.6607 3.4379 -0.5649 O 0 0 0 0 0 0 3.8583 2.7683 -0.9311 C 0 0 0 0 0 0 -1.7369 -1.0190 1.7589 C 0 0 0 0 0 0 -2.2667 -0.0224 2.8069 C 0 0 2 0 0 0 -1.9858 0.9982 2.5405 H 0 0 0 0 0 0 -1.7233 -0.3249 4.2070 C 0 0 0 0 0 0 -3.6752 -0.1205 2.8528 O 0 0 0 0 0 0 -3.7597 -1.6600 -2.6402 O 0 0 0 0 0 0 -7.9158 5.4782 -1.7117 H 0 0 0 0 0 0 -7.2200 5.6057 -0.0907 H 0 0 0 0 0 0 -6.5662 6.5797 -1.4077 H 0 0 0 0 0 0 -5.0935 5.5606 -3.1397 H 0 0 0 0 0 0 -3.5135 3.7466 -3.6960 H 0 0 0 0 0 0 -5.1757 1.3436 -0.5017 H 0 0 0 0 0 0 -6.7313 3.1589 0.0509 H 0 0 0 0 0 0 0.1732 -0.4392 -0.7499 H 0 0 0 0 0 0 2.3078 0.7203 -0.9382 H 0 0 0 0 0 0 0.3979 4.4617 -0.0088 H 0 0 0 0 0 0 -3.2096 5.1021 0.0862 H 0 0 0 0 0 0 -1.5869 5.3402 0.7256 H 0 0 0 0 0 0 -1.8355 5.0232 -1.0089 H 0 0 0 0 0 0 4.1301 2.0081 -0.1976 H 0 0 0 0 0 0 3.7724 2.3072 -1.9160 H 0 0 0 0 0 0 4.6743 3.4895 -0.9754 H 0 0 0 0 0 0 -1.9903 -2.0359 2.0656 H 0 0 0 0 0 0 -0.6481 -0.9769 1.7241 H 0 0 0 0 0 0 -2.0039 -1.3267 4.5354 H 0 0 0 0 0 0 -0.6344 -0.2660 4.2222 H 0 0 0 0 0 0 -2.0979 0.3859 4.9440 H 0 0 0 0 0 0 -4.0073 0.5025 3.4829 H 0 0 0 0 0 0 -3.7640 -2.5779 -2.3974 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00778957 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > 29.6602 > 9.6553e-05 > 1 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > ZINC00778957-183 $$$$ ZINC00778957 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.9878 6.3019 -3.7673 C 0 0 0 0 0 0 -4.6738 4.9177 -3.2387 C 0 0 0 0 0 0 -4.3800 3.8688 -4.1316 C 0 0 0 0 0 0 -4.0890 2.5821 -3.6390 C 0 0 0 0 0 0 -4.0988 2.3200 -2.2498 C 0 0 0 0 0 0 -4.3853 3.3839 -1.3599 C 0 0 0 0 0 0 -4.6742 4.6716 -1.8519 C 0 0 0 0 0 0 -3.7610 0.9446 -1.7751 C 0 0 0 0 0 0 -3.1914 0.1243 -2.5016 O 0 0 0 0 0 0 -4.1019 0.5816 -0.3138 C 0 0 1 0 0 0 -4.6326 -0.8379 -0.2880 C 0 0 0 0 0 0 -3.5144 -1.7641 0.1837 C 0 0 0 0 0 0 -3.5300 -2.9951 0.1301 O 0 0 0 0 0 0 -2.5406 -0.9783 0.6737 N 0 0 0 0 0 0 -2.8792 0.4532 0.6319 C 0 0 1 0 0 0 -3.2413 0.6837 1.6350 H 0 0 0 0 0 0 -1.7236 1.4225 0.3390 C 0 0 0 0 0 0 -0.6826 1.0534 -0.5420 C 0 0 0 0 0 0 0.3683 1.9418 -0.8282 C 0 0 0 0 0 0 0.3950 3.2257 -0.2368 C 0 0 0 0 0 0 -0.6492 3.5951 0.6322 C 0 0 0 0 0 0 -1.7179 2.7110 0.9243 C 0 0 0 0 0 0 -2.7728 3.0406 1.7505 O 0 0 0 0 0 0 -2.8384 4.3623 2.2673 C 0 0 0 0 0 0 1.3832 4.1604 -0.4560 O 0 0 0 0 0 0 2.4179 3.8386 -1.3742 C 0 0 0 0 0 0 -1.3899 -1.4928 1.4315 C 0 0 0 0 0 0 -1.3050 -0.9126 2.8568 C 0 0 2 0 0 0 -1.1734 0.1701 2.8206 H 0 0 0 0 0 0 -0.1421 -1.5164 3.6504 C 0 0 0 0 0 0 -2.5066 -1.2045 3.5392 O 0 0 0 0 0 0 -5.7929 -1.1589 -0.5590 O 0 0 0 0 0 0 -6.0597 6.4050 -3.9371 H 0 0 0 0 0 0 -4.6757 7.0699 -3.0590 H 0 0 0 0 0 0 -4.4713 6.4852 -4.7099 H 0 0 0 0 0 0 -4.3738 4.0448 -5.1978 H 0 0 0 0 0 0 -3.8599 1.7901 -4.3390 H 0 0 0 0 0 0 -4.3740 3.2449 -0.2902 H 0 0 0 0 0 0 -4.8915 5.4712 -1.1584 H 0 0 0 0 0 0 -0.6921 0.0868 -1.0257 H 0 0 0 0 0 0 1.1379 1.6150 -1.5107 H 0 0 0 0 0 0 -0.6034 4.5839 1.0609 H 0 0 0 0 0 0 -3.7467 4.4720 2.8596 H 0 0 0 0 0 0 -1.9919 4.5777 2.9208 H 0 0 0 0 0 0 -2.8766 5.1024 1.4665 H 0 0 0 0 0 0 2.9955 2.9766 -1.0378 H 0 0 0 0 0 0 2.0199 3.6415 -2.3706 H 0 0 0 0 0 0 3.1029 4.6825 -1.4545 H 0 0 0 0 0 0 -1.4342 -2.5823 1.4938 H 0 0 0 0 0 0 -0.4732 -1.2736 0.8857 H 0 0 0 0 0 0 -0.2446 -2.5984 3.7461 H 0 0 0 0 0 0 0.8097 -1.3185 3.1563 H 0 0 0 0 0 0 -0.0810 -1.0961 4.6545 H 0 0 0 0 0 0 -2.4397 -0.8991 4.4323 H 0 0 0 0 0 0 -4.8579 1.2497 0.0920 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778957 > 10_S_11_8_15_55 > 15_R_14_17_10_16 > 28_S_31_27_30_29 > 20.9043 > 0.00014568 > 1 > 10_S_11_8_15_55 > 15_R_14_17_10_16 > 28_S_31_27_30_29 > 10_S_11_8_15_55 > 15_R_14_17_10_16 > 28_S_31_27_30_29 > ZINC00778957-184 $$$$ ZINC00778957 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.7769 6.2962 -1.8220 C 0 0 0 0 0 0 -4.5162 4.8119 -1.9690 C 0 0 0 0 0 0 -3.6574 4.3417 -2.9831 C 0 0 0 0 0 0 -3.4167 2.9610 -3.1211 C 0 0 0 0 0 0 -4.0196 2.0397 -2.2407 C 0 0 0 0 0 0 -4.8892 2.5132 -1.2356 C 0 0 0 0 0 0 -5.1385 3.8926 -1.1004 C 0 0 0 0 0 0 -3.7530 0.6034 -2.3854 C 0 0 0 0 0 0 -4.2459 0.0831 -3.5225 O 0 0 0 0 0 0 -3.1407 -0.1456 -1.4379 C 0 0 0 0 0 0 -2.9333 -1.5878 -1.5202 C 0 0 0 0 0 0 -2.2537 -2.0292 -0.2268 C 0 0 0 0 0 0 -1.9023 -3.1794 0.0435 O 0 0 0 0 0 0 -2.1037 -0.9277 0.5281 N 0 0 0 0 0 0 -2.5595 0.3121 -0.1107 C 0 0 1 0 0 0 -3.3862 0.7168 0.4716 H 0 0 0 0 0 0 -1.4261 1.3301 -0.2661 C 0 0 0 0 0 0 -0.2902 0.9977 -1.0371 C 0 0 0 0 0 0 0.7574 1.9190 -1.2098 C 0 0 0 0 0 0 0.6880 3.1958 -0.6064 C 0 0 0 0 0 0 -0.4417 3.5202 0.1686 C 0 0 0 0 0 0 -1.5063 2.6021 0.3503 C 0 0 0 0 0 0 -2.6189 2.8812 1.1165 O 0 0 0 0 0 0 -2.8322 4.2247 1.5246 C 0 0 0 0 0 0 1.6647 4.1613 -0.7193 O 0 0 0 0 0 0 2.8048 3.8719 -1.5150 C 0 0 0 0 0 0 -1.5344 -0.9206 1.8799 C 0 0 0 0 0 0 -2.4823 -0.2872 2.9150 C 0 0 2 0 0 0 -2.6655 0.7598 2.6706 H 0 0 0 0 0 0 -1.9094 -0.3597 4.3339 C 0 0 0 0 0 0 -3.7109 -0.9841 2.8953 O 0 0 0 0 0 0 -3.2366 -2.3239 -2.4648 O 0 0 0 0 0 0 -5.6055 6.5970 -2.4635 H 0 0 0 0 0 0 -5.0296 6.5487 -0.7919 H 0 0 0 0 0 0 -3.8962 6.8742 -2.1036 H 0 0 0 0 0 0 -3.1815 5.0350 -3.6613 H 0 0 0 0 0 0 -2.7596 2.6054 -3.9012 H 0 0 0 0 0 0 -5.3709 1.8172 -0.5651 H 0 0 0 0 0 0 -5.8067 4.2391 -0.3257 H 0 0 0 0 0 0 -0.2142 0.0301 -1.5105 H 0 0 0 0 0 0 1.6029 1.6213 -1.8109 H 0 0 0 0 0 0 -0.4614 4.4981 0.6230 H 0 0 0 0 0 0 -3.8110 4.3047 1.9971 H 0 0 0 0 0 0 -2.0863 4.5417 2.2543 H 0 0 0 0 0 0 -2.8216 4.9086 0.6744 H 0 0 0 0 0 0 3.3630 3.0230 -1.1179 H 0 0 0 0 0 0 2.5276 3.6707 -2.5508 H 0 0 0 0 0 0 3.4720 4.7337 -1.5144 H 0 0 0 0 0 0 -1.2846 -1.9369 2.1918 H 0 0 0 0 0 0 -0.5906 -0.3747 1.8563 H 0 0 0 0 0 0 -1.7384 -1.3922 4.6420 H 0 0 0 0 0 0 -0.9549 0.1645 4.3941 H 0 0 0 0 0 0 -2.5798 0.0998 5.0605 H 0 0 0 0 0 0 -4.2887 -0.6117 3.5451 H 0 0 0 0 0 0 -4.0631 -0.8506 -3.5212 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778957 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > 35.0057 > 6.79524e-05 > 1 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > 15_S_14_10_17_16 > 28_S_31_27_30_29 > ZINC00778957-185 $$$$ ZINC00778958 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.6295 5.7425 -3.6860 C 0 0 0 0 0 0 -2.2396 4.6661 -2.6946 C 0 0 0 0 0 0 -2.9679 4.5058 -1.4997 C 0 0 0 0 0 0 -2.6011 3.5069 -0.5774 C 0 0 0 0 0 0 -1.5010 2.6557 -0.8322 C 0 0 0 0 0 0 -0.7784 2.8216 -2.0394 C 0 0 0 0 0 0 -1.1445 3.8212 -2.9614 C 0 0 0 0 0 0 -1.1261 1.6293 0.1878 C 0 0 0 0 0 0 -1.8683 1.3580 1.1331 O 0 0 0 0 0 0 0.1859 0.9682 0.0539 C 0 0 0 0 0 0 0.3991 -0.3111 -0.2649 C 0 0 0 0 0 0 1.8181 -0.5558 -0.2906 C 0 0 0 0 0 0 2.3721 -1.6206 -0.5560 O 0 0 0 0 0 0 2.4276 0.6086 0.0072 N 0 0 0 0 0 0 1.4856 1.7034 0.2609 C 0 0 2 0 0 0 1.6128 2.4458 -0.5269 H 0 0 0 0 0 0 1.6083 2.3630 1.6367 C 0 0 0 0 0 0 2.0350 1.6196 2.7594 C 0 0 0 0 0 0 2.1254 2.2234 4.0265 C 0 0 0 0 0 0 1.7851 3.5865 4.1933 C 0 0 0 0 0 0 1.3519 4.3208 3.0725 C 0 0 0 0 0 0 1.2519 3.7226 1.7929 C 0 0 0 0 0 0 0.8272 4.4023 0.6719 O 0 0 0 0 0 0 0.0970 5.6061 0.8557 C 0 0 0 0 0 0 1.8473 4.2602 5.3938 O 0 0 0 0 0 0 2.2304 3.5328 6.5517 C 0 0 0 0 0 0 3.8678 0.8501 -0.0519 C 0 0 0 0 0 0 4.3548 0.9621 -1.5080 C 0 0 2 0 0 0 4.0104 0.1060 -2.0916 H 0 0 0 0 0 0 5.8816 1.0372 -1.6067 C 0 0 0 0 0 0 3.8253 2.1413 -2.0783 O 0 0 0 0 0 0 -0.4994 -1.2680 -0.5392 O 0 0 0 0 0 0 -2.0884 6.6644 -3.4722 H 0 0 0 0 0 0 -2.3962 5.4349 -4.7058 H 0 0 0 0 0 0 -3.6986 5.9508 -3.6349 H 0 0 0 0 0 0 -3.8103 5.1469 -1.2830 H 0 0 0 0 0 0 -3.1676 3.3995 0.3375 H 0 0 0 0 0 0 0.0615 2.1875 -2.2823 H 0 0 0 0 0 0 -0.5791 3.9345 -3.8755 H 0 0 0 0 0 0 2.2892 0.5746 2.6624 H 0 0 0 0 0 0 2.4556 1.6169 4.8558 H 0 0 0 0 0 0 1.1000 5.3589 3.2236 H 0 0 0 0 0 0 0.7393 6.4107 1.2148 H 0 0 0 0 0 0 -0.3216 5.9189 -0.1011 H 0 0 0 0 0 0 -0.7346 5.4683 1.5485 H 0 0 0 0 0 0 3.2450 3.1432 6.4600 H 0 0 0 0 0 0 2.2094 4.1962 7.4162 H 0 0 0 0 0 0 1.5427 2.7098 6.7513 H 0 0 0 0 0 0 4.1258 1.7444 0.5166 H 0 0 0 0 0 0 4.3729 0.0187 0.4433 H 0 0 0 0 0 0 6.3406 0.1318 -1.2081 H 0 0 0 0 0 0 6.2027 1.1331 -2.6447 H 0 0 0 0 0 0 6.2846 1.8843 -1.0509 H 0 0 0 0 0 0 4.1851 2.8943 -1.6325 H 0 0 0 0 0 0 0.0001 -2.0558 -0.7154 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00778958 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > 27.7721 > 7.85907e-05 > 1 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > ZINC00778958-186 $$$$ ZINC00778958 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.8407 3.8776 -5.5900 C 0 0 0 0 0 0 -1.7070 3.5758 -4.1120 C 0 0 0 0 0 0 -2.8227 3.6898 -3.2610 C 0 0 0 0 0 0 -2.6934 3.4121 -1.8865 C 0 0 0 0 0 0 -1.4552 3.0030 -1.3381 C 0 0 0 0 0 0 -0.3372 2.9139 -2.2023 C 0 0 0 0 0 0 -0.4626 3.1930 -3.5765 C 0 0 0 0 0 0 -1.3944 2.7450 0.1385 C 0 0 0 0 0 0 -2.1985 3.2704 0.9104 O 0 0 0 0 0 0 -0.3574 1.7917 0.7615 C 0 0 1 0 0 0 -0.2925 0.4639 0.0315 C 0 0 0 0 0 0 1.1586 0.2041 -0.3556 C 0 0 0 0 0 0 1.5836 -0.7769 -0.9665 O 0 0 0 0 0 0 1.8765 1.2527 0.0736 N 0 0 0 0 0 0 1.1079 2.2800 0.7872 C 0 0 2 0 0 0 1.2175 3.2117 0.2300 H 0 0 0 0 0 0 1.5627 2.5377 2.2265 C 0 0 0 0 0 0 2.2382 1.5454 2.9728 C 0 0 0 0 0 0 2.6285 1.7901 4.3018 C 0 0 0 0 0 0 2.3425 3.0337 4.9124 C 0 0 0 0 0 0 1.6573 4.0138 4.1691 C 0 0 0 0 0 0 1.2555 3.7778 2.8316 C 0 0 0 0 0 0 0.5749 4.7022 2.0689 O 0 0 0 0 0 0 -0.0441 5.7939 2.7338 C 0 0 0 0 0 0 2.6894 3.3612 6.2050 O 0 0 0 0 0 0 3.3598 2.3848 6.9886 C 0 0 0 0 0 0 3.3056 1.4377 -0.1906 C 0 0 0 0 0 0 3.5587 1.8875 -1.6405 C 0 0 2 0 0 0 2.9899 1.2712 -2.3397 H 0 0 0 0 0 0 5.0404 1.8198 -2.0229 C 0 0 0 0 0 0 3.1430 3.2305 -1.7689 O 0 0 0 0 0 0 -1.2447 -0.2959 -0.1581 O 0 0 0 0 0 0 -1.6478 4.9342 -5.7767 H 0 0 0 0 0 0 -1.1313 3.2898 -6.1731 H 0 0 0 0 0 0 -2.8442 3.6425 -5.9460 H 0 0 0 0 0 0 -3.7818 3.9930 -3.6557 H 0 0 0 0 0 0 -3.5621 3.5093 -1.2494 H 0 0 0 0 0 0 0.6411 2.6479 -1.8459 H 0 0 0 0 0 0 0.4071 3.1190 -4.2143 H 0 0 0 0 0 0 2.4637 0.5820 2.5402 H 0 0 0 0 0 0 3.1449 1.0051 4.8330 H 0 0 0 0 0 0 1.4505 4.9539 4.6566 H 0 0 0 0 0 0 0.6960 6.4936 3.1238 H 0 0 0 0 0 0 -0.6695 6.3365 2.0249 H 0 0 0 0 0 0 -0.6874 5.4553 3.5473 H 0 0 0 0 0 0 4.3207 2.1126 6.5499 H 0 0 0 0 0 0 3.5547 2.7919 7.9807 H 0 0 0 0 0 0 2.7517 1.4880 7.1143 H 0 0 0 0 0 0 3.7416 2.1444 0.5166 H 0 0 0 0 0 0 3.8087 0.4855 -0.0107 H 0 0 0 0 0 0 5.4066 0.7937 -1.9714 H 0 0 0 0 0 0 5.1981 2.1678 -3.0447 H 0 0 0 0 0 0 5.6611 2.4253 -1.3618 H 0 0 0 0 0 0 3.7432 3.7926 -1.3001 H 0 0 0 0 0 0 -0.6876 1.5666 1.7754 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778958 > 10_S_11_8_15_55 > 15_S_14_17_10_16 > 28_S_31_27_30_29 > 19.3274 > 0.000118002 > 1 > 10_S_11_8_15_55 > 15_S_14_17_10_16 > 28_S_31_27_30_29 > 10_S_11_8_15_55 > 15_S_14_17_10_16 > 28_S_31_27_30_29 > ZINC00778958-187 $$$$ ZINC00778958 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.7375 6.3320 -0.7954 C 0 0 0 0 0 0 -2.3208 4.8789 -0.7055 C 0 0 0 0 0 0 -2.8543 4.0507 0.3024 C 0 0 0 0 0 0 -2.4606 2.7014 0.3902 C 0 0 0 0 0 0 -1.5234 2.1677 -0.5188 C 0 0 0 0 0 0 -1.0044 2.9983 -1.5359 C 0 0 0 0 0 0 -1.3969 4.3475 -1.6273 C 0 0 0 0 0 0 -1.0950 0.7664 -0.3869 C 0 0 0 0 0 0 -2.1078 -0.1124 -0.4842 O 0 0 0 0 0 0 0.1978 0.3832 -0.2540 C 0 0 0 0 0 0 0.6597 -1.0003 -0.1814 C 0 0 0 0 0 0 2.1829 -0.9711 -0.0637 C 0 0 0 0 0 0 2.9263 -1.9518 -0.0018 O 0 0 0 0 0 0 2.5467 0.3205 -0.0518 N 0 0 0 0 0 0 1.4315 1.2649 -0.1547 C 0 0 2 0 0 0 1.5159 1.7844 -1.1072 H 0 0 0 0 0 0 1.4023 2.2603 1.0073 C 0 0 0 0 0 0 0.9904 1.8392 2.2907 C 0 0 0 0 0 0 0.9381 2.7491 3.3615 C 0 0 0 0 0 0 1.3083 4.1002 3.1668 C 0 0 0 0 0 0 1.7346 4.5110 1.8892 C 0 0 0 0 0 0 1.7892 3.6058 0.8009 C 0 0 0 0 0 0 2.2305 3.9673 -0.4553 O 0 0 0 0 0 0 2.2121 5.3479 -0.7894 C 0 0 0 0 0 0 1.2898 5.0598 4.1556 O 0 0 0 0 0 0 0.8291 4.6844 5.4454 C 0 0 0 0 0 0 3.9311 0.7967 -0.0211 C 0 0 0 0 0 0 4.5313 0.8725 -1.4353 C 0 0 2 0 0 0 4.4008 -0.0797 -1.9535 H 0 0 0 0 0 0 6.0230 1.2195 -1.4110 C 0 0 0 0 0 0 3.8687 1.8840 -2.1661 O 0 0 0 0 0 0 -0.0432 -2.0156 -0.2018 O 0 0 0 0 0 0 -2.0945 6.9464 -0.1649 H 0 0 0 0 0 0 -2.6655 6.6966 -1.8204 H 0 0 0 0 0 0 -3.7685 6.4611 -0.4650 H 0 0 0 0 0 0 -3.5655 4.4450 1.0136 H 0 0 0 0 0 0 -2.8710 2.0732 1.1672 H 0 0 0 0 0 0 -0.3007 2.6054 -2.2543 H 0 0 0 0 0 0 -0.9842 4.9697 -2.4080 H 0 0 0 0 0 0 0.6990 0.8141 2.4646 H 0 0 0 0 0 0 0.6092 2.3848 4.3227 H 0 0 0 0 0 0 2.0269 5.5427 1.7726 H 0 0 0 0 0 0 2.9974 5.8941 -0.2659 H 0 0 0 0 0 0 2.3894 5.4607 -1.8589 H 0 0 0 0 0 0 1.2450 5.8019 -0.5665 H 0 0 0 0 0 0 1.4649 3.9164 5.8877 H 0 0 0 0 0 0 0.8558 5.5528 6.1036 H 0 0 0 0 0 0 -0.2012 4.3274 5.4127 H 0 0 0 0 0 0 3.9977 1.7627 0.4796 H 0 0 0 0 0 0 4.5224 0.1104 0.5886 H 0 0 0 0 0 0 6.5920 0.4545 -0.8815 H 0 0 0 0 0 0 6.4261 1.2825 -2.4225 H 0 0 0 0 0 0 6.2095 2.1734 -0.9168 H 0 0 0 0 0 0 3.8277 2.6750 -1.6442 H 0 0 0 0 0 0 -1.7435 -0.9893 -0.4270 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 21 2 0 0 0 20 25 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 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778958 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > 32.9533 > 5.9908e-05 > 1 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > 15_R_14_10_17_16 > 28_S_31_27_30_29 > ZINC00778958-188 $$$$ ZINC00778959 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.2639 9.3863 -1.9486 C 0 0 0 0 0 0 -1.7587 7.9655 -1.8079 C 0 0 0 0 0 0 -0.7018 7.5061 -2.6178 C 0 0 0 0 0 0 -0.2352 6.1835 -2.4884 C 0 0 0 0 0 0 -0.8191 5.2987 -1.5525 C 0 0 0 0 0 0 -1.8792 5.7717 -0.7410 C 0 0 0 0 0 0 -2.3462 7.0943 -0.8696 C 0 0 0 0 0 0 -0.2936 3.9018 -1.4458 C 0 0 0 0 0 0 0.8173 3.6133 -1.8938 O 0 0 0 0 0 0 -1.1440 2.8710 -0.8058 C 0 0 0 0 0 0 -2.4170 2.5838 -1.1022 C 0 0 0 0 0 0 -2.8983 1.5759 -0.1940 C 0 0 0 0 0 0 -4.0268 1.0889 -0.1750 O 0 0 0 0 0 0 -1.8906 1.2923 0.6524 N 0 0 0 0 0 0 -0.6634 2.0405 0.3600 C 0 0 1 0 0 0 -0.4604 2.7053 1.2005 H 0 0 0 0 0 0 0.5514 1.1592 0.0581 C 0 0 0 0 0 0 0.3940 -0.0788 -0.6059 C 0 0 0 0 0 0 1.5005 -0.8936 -0.9064 C 0 0 0 0 0 0 2.7917 -0.4523 -0.5339 C 0 0 0 0 0 0 2.9604 0.7826 0.1195 C 0 0 0 0 0 0 1.8455 1.6015 0.4163 C 0 0 0 0 0 0 1.9597 2.8171 1.0536 O 0 0 0 0 0 0 3.1842 3.5200 0.9013 C 0 0 0 0 0 0 1.2408 -2.0832 -1.5502 O 0 0 0 0 0 0 2.3428 -2.8993 -1.9184 C 0 0 0 0 0 0 -1.9854 0.4185 1.8203 C 0 0 0 0 0 0 -2.7483 1.1032 2.9681 C 0 0 1 0 0 0 -3.7022 1.4962 2.6106 H 0 0 0 0 0 0 -3.0198 0.1499 4.1360 C 0 0 0 0 0 0 -1.9703 2.1763 3.4569 O 0 0 0 0 0 0 -3.1959 3.1071 -2.0605 O 0 0 0 0 0 0 -3.0639 9.4288 -2.6880 H 0 0 0 0 0 0 -2.6519 9.7576 -0.9997 H 0 0 0 0 0 0 -1.4637 10.0542 -2.2686 H 0 0 0 0 0 0 -0.2436 8.1636 -3.3426 H 0 0 0 0 0 0 0.5773 5.8467 -3.1174 H 0 0 0 0 0 0 -2.3441 5.1331 -0.0047 H 0 0 0 0 0 0 -3.1574 7.4363 -0.2428 H 0 0 0 0 0 0 -0.5865 -0.4195 -0.9027 H 0 0 0 0 0 0 3.6718 -1.0412 -0.7394 H 0 0 0 0 0 0 3.9604 1.0831 0.3903 H 0 0 0 0 0 0 3.0524 4.5475 1.2401 H 0 0 0 0 0 0 3.9766 3.0738 1.5026 H 0 0 0 0 0 0 3.4987 3.5557 -0.1432 H 0 0 0 0 0 0 2.8975 -3.2385 -1.0426 H 0 0 0 0 0 0 1.9768 -3.7841 -2.4392 H 0 0 0 0 0 0 3.0190 -2.3749 -2.5950 H 0 0 0 0 0 0 -2.5071 -0.4926 1.5216 H 0 0 0 0 0 0 -0.9915 0.1061 2.1430 H 0 0 0 0 0 0 -2.0985 -0.2666 4.5443 H 0 0 0 0 0 0 -3.5450 0.6603 4.9443 H 0 0 0 0 0 0 -3.6468 -0.6838 3.8177 H 0 0 0 0 0 0 -1.1692 1.8378 3.8294 H 0 0 0 0 0 0 -4.0375 2.6748 -1.9806 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 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 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00778959 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 22.8784 > 0.000118192 > 1 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778959-189 $$$$ ZINC00778959 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.4111 7.8897 -3.2490 C 0 0 0 0 0 0 0.5442 6.7372 -2.7864 C 0 0 0 0 0 0 -0.0306 5.8618 -3.7279 C 0 0 0 0 0 0 -0.8389 4.7923 -3.2972 C 0 0 0 0 0 0 -1.0947 4.5849 -1.9219 C 0 0 0 0 0 0 -0.5043 5.4663 -0.9832 C 0 0 0 0 0 0 0.3057 6.5353 -1.4132 C 0 0 0 0 0 0 -1.9448 3.4231 -1.5179 C 0 0 0 0 0 0 -2.2263 2.5157 -2.3067 O 0 0 0 0 0 0 -2.4349 3.3519 -0.0546 C 0 0 1 0 0 0 -3.8700 2.8622 -0.0619 C 0 0 0 0 0 0 -3.8769 1.3828 0.3127 C 0 0 0 0 0 0 -4.8437 0.6214 0.2522 O 0 0 0 0 0 0 -2.6502 1.0939 0.7743 N 0 0 0 0 0 0 -1.7518 2.2578 0.8107 C 0 0 1 0 0 0 -1.7816 2.6020 1.8458 H 0 0 0 0 0 0 -0.2750 2.0005 0.4757 C 0 0 0 0 0 0 0.0885 0.9829 -0.4361 C 0 0 0 0 0 0 1.4328 0.7454 -0.7724 C 0 0 0 0 0 0 2.4328 1.5529 -0.1838 C 0 0 0 0 0 0 2.0829 2.5780 0.7142 C 0 0 0 0 0 0 0.7279 2.8166 1.0502 C 0 0 0 0 0 0 0.3214 3.8183 1.9065 O 0 0 0 0 0 0 1.3054 4.6902 2.4444 C 0 0 0 0 0 0 1.6809 -0.2736 -1.6645 O 0 0 0 0 0 0 3.0199 -0.4826 -2.0879 C 0 0 0 0 0 0 -2.3227 -0.1591 1.4636 C 0 0 0 0 0 0 -2.9291 -0.2030 2.8790 C 0 0 1 0 0 0 -3.9854 0.0724 2.8564 H 0 0 0 0 0 0 -2.8017 -1.5872 3.5227 C 0 0 0 0 0 0 -2.2339 0.7162 3.6958 O 0 0 0 0 0 0 -4.8555 3.5721 -0.2788 O 0 0 0 0 0 0 0.7968 8.7714 -3.4329 H 0 0 0 0 0 0 2.1594 8.1422 -2.4973 H 0 0 0 0 0 0 1.9342 7.6369 -4.1717 H 0 0 0 0 0 0 0.1453 6.0040 -4.7847 H 0 0 0 0 0 0 -1.2673 4.1277 -4.0352 H 0 0 0 0 0 0 -0.6422 5.3394 0.0787 H 0 0 0 0 0 0 0.7455 7.1985 -0.6822 H 0 0 0 0 0 0 -0.6717 0.3746 -0.9051 H 0 0 0 0 0 0 3.4782 1.4105 -0.4094 H 0 0 0 0 0 0 2.8818 3.1727 1.1288 H 0 0 0 0 0 0 0.8194 5.4341 3.0755 H 0 0 0 0 0 0 2.0214 4.1497 3.0648 H 0 0 0 0 0 0 1.8377 5.2247 1.6562 H 0 0 0 0 0 0 3.6611 -0.7703 -1.2537 H 0 0 0 0 0 0 3.0441 -1.2930 -2.8164 H 0 0 0 0 0 0 3.4292 0.4062 -2.5702 H 0 0 0 0 0 0 -2.7223 -0.9835 0.8694 H 0 0 0 0 0 0 -1.2465 -0.3217 1.5083 H 0 0 0 0 0 0 -1.7636 -1.9149 3.5842 H 0 0 0 0 0 0 -3.2160 -1.5900 4.5318 H 0 0 0 0 0 0 -3.3499 -2.3334 2.9463 H 0 0 0 0 0 0 -1.3415 0.4222 3.8055 H 0 0 0 0 0 0 -2.3995 4.3264 0.4257 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 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 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778959 > 10_S_11_8_15_55 > 15_R_14_17_10_16 > 28_R_31_27_30_29 > 14.839 > 5.47401e-05 > 1 > 10_S_11_8_15_55 > 15_R_14_17_10_16 > 28_R_31_27_30_29 > 10_S_11_8_15_55 > 15_R_14_17_10_16 > 28_R_31_27_30_29 > ZINC00778959-190 $$$$ ZINC00778959 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.7607 7.3628 -1.5520 C 0 0 0 0 0 0 0.7276 6.2738 -1.7514 C 0 0 0 0 0 0 0.8233 5.3998 -2.8531 C 0 0 0 0 0 0 -0.1394 4.3888 -3.0388 C 0 0 0 0 0 0 -1.2016 4.2346 -2.1241 C 0 0 0 0 0 0 -1.3019 5.1236 -1.0318 C 0 0 0 0 0 0 -0.3422 6.1368 -0.8443 C 0 0 0 0 0 0 -2.1797 3.1529 -2.3157 C 0 0 0 0 0 0 -2.8486 3.2381 -3.4786 O 0 0 0 0 0 0 -2.4421 2.2032 -1.3861 C 0 0 0 0 0 0 -3.4515 1.1560 -1.5176 C 0 0 0 0 0 0 -3.4295 0.3328 -0.2303 C 0 0 0 0 0 0 -4.1621 -0.6217 0.0354 O 0 0 0 0 0 0 -2.4748 0.8603 0.5515 N 0 0 0 0 0 0 -1.7800 2.0102 -0.0321 C 0 0 1 0 0 0 -2.0253 2.8902 0.5595 H 0 0 0 0 0 0 -0.2658 1.8028 -0.0988 C 0 0 0 0 0 0 0.2814 0.9031 -1.0404 C 0 0 0 0 0 0 1.6702 0.7086 -1.1437 C 0 0 0 0 0 0 2.5237 1.4260 -0.2737 C 0 0 0 0 0 0 1.9877 2.3121 0.6791 C 0 0 0 0 0 0 0.5896 2.5094 0.7793 C 0 0 0 0 0 0 0.0147 3.3413 1.7165 O 0 0 0 0 0 0 0.8274 4.3595 2.2826 C 0 0 0 0 0 0 2.1039 -0.1823 -2.0999 O 0 0 0 0 0 0 3.5026 -0.3725 -2.2533 C 0 0 0 0 0 0 -2.1691 0.4127 1.9116 C 0 0 0 0 0 0 -3.0820 1.0932 2.9457 C 0 0 1 0 0 0 -4.1296 0.9778 2.6603 H 0 0 0 0 0 0 -2.8888 0.5186 4.3524 C 0 0 0 0 0 0 -2.7727 2.4709 3.0005 O 0 0 0 0 0 0 -4.1919 0.9609 -2.4866 O 0 0 0 0 0 0 1.4580 8.2679 -2.0790 H 0 0 0 0 0 0 1.8760 7.6023 -0.4946 H 0 0 0 0 0 0 2.7330 7.0509 -1.9344 H 0 0 0 0 0 0 1.6329 5.4994 -3.5614 H 0 0 0 0 0 0 -0.0585 3.7195 -3.8830 H 0 0 0 0 0 0 -2.1189 5.0348 -0.3314 H 0 0 0 0 0 0 -0.4344 6.8074 -0.0025 H 0 0 0 0 0 0 -0.3639 0.3542 -1.7099 H 0 0 0 0 0 0 3.5956 1.3098 -0.3117 H 0 0 0 0 0 0 2.6750 2.8256 1.3329 H 0 0 0 0 0 0 0.1967 5.0565 2.8343 H 0 0 0 0 0 0 1.5524 3.9452 2.9839 H 0 0 0 0 0 0 1.3521 4.9286 1.5133 H 0 0 0 0 0 0 3.9519 -0.7757 -1.3447 H 0 0 0 0 0 0 3.6823 -1.0886 -3.0551 H 0 0 0 0 0 0 4.0043 0.5576 -2.5237 H 0 0 0 0 0 0 -2.3064 -0.6695 1.9609 H 0 0 0 0 0 0 -1.1191 0.5846 2.1491 H 0 0 0 0 0 0 -1.8589 0.6222 4.6951 H 0 0 0 0 0 0 -3.5336 1.0235 5.0728 H 0 0 0 0 0 0 -3.1419 -0.5419 4.3774 H 0 0 0 0 0 0 -1.8341 2.5804 3.0793 H 0 0 0 0 0 0 -3.4784 2.5257 -3.5085 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 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 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778959 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 28.6667 > 8.35308e-05 > 1 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > 15_S_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778959-191 $$$$ ZINC00778960 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.9800 -2.4678 -5.1298 C 0 0 0 0 0 0 2.1571 -1.4925 -3.9847 C 0 0 0 0 0 0 1.4803 -1.7005 -2.7668 C 0 0 0 0 0 0 1.6484 -0.7952 -1.7011 C 0 0 0 0 0 0 2.4985 0.3269 -1.8330 C 0 0 0 0 0 0 3.1691 0.5303 -3.0634 C 0 0 0 0 0 0 3.0021 -0.3747 -4.1298 C 0 0 0 0 0 0 2.6447 1.2654 -0.6777 C 0 0 0 0 0 0 1.7503 1.3555 0.1635 O 0 0 0 0 0 0 3.8751 2.0873 -0.5560 C 0 0 0 0 0 0 5.1398 1.7158 -0.7952 C 0 0 0 0 0 0 6.0093 2.8485 -0.6105 C 0 0 0 0 0 0 7.2289 2.8629 -0.7572 O 0 0 0 0 0 0 5.2308 3.8963 -0.2805 N 0 0 0 0 0 0 3.8159 3.5409 -0.1456 C 0 0 2 0 0 0 3.2355 4.0794 -0.8952 H 0 0 0 0 0 0 3.2967 3.7932 1.2712 C 0 0 0 0 0 0 3.8407 3.0668 2.3545 C 0 0 0 0 0 0 3.4108 3.2888 3.6741 C 0 0 0 0 0 0 2.4118 4.2615 3.9072 C 0 0 0 0 0 0 1.8636 4.9909 2.8358 C 0 0 0 0 0 0 2.2996 4.7689 1.5065 C 0 0 0 0 0 0 1.8149 5.4672 0.4207 O 0 0 0 0 0 0 0.8095 6.4461 0.6390 C 0 0 0 0 0 0 4.0097 2.5351 4.6582 O 0 0 0 0 0 0 3.5958 2.7376 6.0014 C 0 0 0 0 0 0 5.6948 5.2719 -0.1019 C 0 0 0 0 0 0 6.4206 5.4739 1.2443 C 0 0 1 0 0 0 6.8962 4.5526 1.5861 H 0 0 0 0 0 0 7.4824 6.5754 1.1626 C 0 0 0 0 0 0 5.4845 5.9087 2.2064 O 0 0 0 0 0 0 5.6151 0.5118 -1.1457 O 0 0 0 0 0 0 2.7225 -3.2634 -5.0637 H 0 0 0 0 0 0 0.9882 -2.9202 -5.1058 H 0 0 0 0 0 0 2.0971 -1.9665 -6.0909 H 0 0 0 0 0 0 0.8293 -2.5539 -2.6426 H 0 0 0 0 0 0 1.1201 -0.9672 -0.7733 H 0 0 0 0 0 0 3.8149 1.3832 -3.2076 H 0 0 0 0 0 0 3.5252 -0.2057 -5.0601 H 0 0 0 0 0 0 4.6031 2.3213 2.1825 H 0 0 0 0 0 0 2.0475 4.4702 4.9011 H 0 0 0 0 0 0 1.1068 5.7241 3.0669 H 0 0 0 0 0 0 0.5327 6.8954 -0.3146 H 0 0 0 0 0 0 -0.0909 6.0043 1.0681 H 0 0 0 0 0 0 1.1667 7.2466 1.2883 H 0 0 0 0 0 0 2.5365 2.5116 6.1304 H 0 0 0 0 0 0 4.1568 2.0699 6.6551 H 0 0 0 0 0 0 3.7909 3.7597 6.3286 H 0 0 0 0 0 0 6.3827 5.4861 -0.9220 H 0 0 0 0 0 0 4.8706 5.9778 -0.2191 H 0 0 0 0 0 0 7.0490 7.5254 0.8479 H 0 0 0 0 0 0 7.9593 6.7324 2.1307 H 0 0 0 0 0 0 8.2658 6.3123 0.4512 H 0 0 0 0 0 0 4.8230 5.2375 2.3230 H 0 0 0 0 0 0 6.5576 0.6082 -1.2139 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 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 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC00778960 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 22.7614 > 9.40806e-05 > 1 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778960-192 $$$$ ZINC00778960 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.6854 0.5221 -2.6289 C 0 0 0 0 0 0 0.7361 0.4379 -2.1138 C 0 0 0 0 0 0 1.0149 -0.2436 -0.9119 C 0 0 0 0 0 0 2.3377 -0.3220 -0.4347 C 0 0 0 0 0 0 3.3919 0.2870 -1.1461 C 0 0 0 0 0 0 3.1099 0.9540 -2.3575 C 0 0 0 0 0 0 1.7890 1.0303 -2.8395 C 0 0 0 0 0 0 4.7632 0.2167 -0.6236 C 0 0 0 0 0 0 5.2444 -1.0368 -0.5590 O 0 0 0 0 0 0 5.5025 1.3058 -0.3047 C 0 0 0 0 0 0 6.8873 1.2698 0.1581 C 0 0 0 0 0 0 7.3394 2.7147 0.3595 C 0 0 0 0 0 0 8.4543 3.0835 0.7304 O 0 0 0 0 0 0 6.2985 3.4968 0.0299 N 0 0 0 0 0 0 5.0858 2.7676 -0.3485 C 0 0 2 0 0 0 4.8564 3.0184 -1.3837 H 0 0 0 0 0 0 3.9127 3.0837 0.5809 C 0 0 0 0 0 0 3.9975 2.7482 1.9510 C 0 0 0 0 0 0 2.9444 3.0267 2.8392 C 0 0 0 0 0 0 1.7817 3.6551 2.3379 C 0 0 0 0 0 0 1.6865 3.9932 0.9754 C 0 0 0 0 0 0 2.7480 3.7130 0.0809 C 0 0 0 0 0 0 2.7151 4.0390 -1.2580 O 0 0 0 0 0 0 1.4816 4.4677 -1.8158 C 0 0 0 0 0 0 3.1292 2.6640 4.1540 O 0 0 0 0 0 0 2.0989 2.9666 5.0833 C 0 0 0 0 0 0 6.3402 4.9598 -0.0160 C 0 0 0 0 0 0 6.2833 5.5937 1.3897 C 0 0 1 0 0 0 6.7061 4.9304 2.1469 H 0 0 0 0 0 0 7.0223 6.9347 1.4432 C 0 0 0 0 0 0 4.9382 5.8798 1.7068 O 0 0 0 0 0 0 7.5769 0.2642 0.3514 O 0 0 0 0 0 0 -0.9011 -0.3289 -3.2754 H 0 0 0 0 0 0 -1.3990 0.5172 -1.8045 H 0 0 0 0 0 0 -0.8390 1.4372 -3.2014 H 0 0 0 0 0 0 0.2187 -0.7109 -0.3508 H 0 0 0 0 0 0 2.5454 -0.8447 0.4877 H 0 0 0 0 0 0 3.9072 1.4106 -2.9242 H 0 0 0 0 0 0 1.5899 1.5466 -3.7672 H 0 0 0 0 0 0 4.8812 2.2666 2.3430 H 0 0 0 0 0 0 0.9463 3.8919 2.9785 H 0 0 0 0 0 0 0.7822 4.4781 0.6423 H 0 0 0 0 0 0 1.5942 4.5753 -2.8944 H 0 0 0 0 0 0 0.6886 3.7392 -1.6396 H 0 0 0 0 0 0 1.1803 5.4372 -1.4174 H 0 0 0 0 0 0 1.1706 2.4525 4.8304 H 0 0 0 0 0 0 2.4003 2.6324 6.0760 H 0 0 0 0 0 0 1.9148 4.0404 5.1390 H 0 0 0 0 0 0 7.2772 5.2393 -0.5021 H 0 0 0 0 0 0 5.5511 5.3525 -0.6599 H 0 0 0 0 0 0 6.6188 7.6428 0.7185 H 0 0 0 0 0 0 6.9408 7.3881 2.4316 H 0 0 0 0 0 0 8.0839 6.8054 1.2300 H 0 0 0 0 0 0 4.4421 5.0710 1.7281 H 0 0 0 0 0 0 6.1380 -0.9942 -0.2354 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 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 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778960 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 28.7807 > 0.000110324 > 1 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > 15_R_14_10_17_16 > 28_R_31_27_30_29 > ZINC00778960-193 $$$$ ZINC00778960 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.4691 -1.0498 -2.4749 C 0 0 0 0 0 0 0.8449 -0.4112 -2.0757 C 0 0 0 0 0 0 1.2994 -0.5018 -0.7450 C 0 0 0 0 0 0 2.5246 0.0857 -0.3755 C 0 0 0 0 0 0 3.3002 0.7846 -1.3262 C 0 0 0 0 0 0 2.8521 0.8494 -2.6664 C 0 0 0 0 0 0 1.6280 0.2589 -3.0366 C 0 0 0 0 0 0 4.5865 1.3973 -0.8962 C 0 0 0 0 0 0 5.2765 0.9255 0.0111 O 0 0 0 0 0 0 4.9459 2.7590 -1.5242 C 0 0 2 0 0 0 6.4333 2.7797 -1.7970 C 0 0 0 0 0 0 7.1122 3.5989 -0.7017 C 0 0 0 0 0 0 8.3271 3.7250 -0.5475 O 0 0 0 0 0 0 6.1386 4.2091 -0.0035 N 0 0 0 0 0 0 4.7973 3.9633 -0.5584 C 0 0 2 0 0 0 4.5822 4.8439 -1.1671 H 0 0 0 0 0 0 3.6127 3.8407 0.4116 C 0 0 0 0 0 0 3.8005 3.5040 1.7714 C 0 0 0 0 0 0 2.7091 3.3466 2.6450 C 0 0 0 0 0 0 1.4010 3.5274 2.1400 C 0 0 0 0 0 0 1.1998 3.8412 0.7838 C 0 0 0 0 0 0 2.2998 3.9877 -0.0944 C 0 0 0 0 0 0 2.1626 4.2526 -1.4403 O 0 0 0 0 0 0 0.8983 4.0008 -2.0382 C 0 0 0 0 0 0 2.9977 3.0147 3.9497 O 0 0 0 0 0 0 1.9190 2.8576 4.8587 C 0 0 0 0 0 0 6.3909 5.2962 0.9497 C 0 0 0 0 0 0 7.1305 4.8181 2.2233 C 0 0 1 0 0 0 7.1828 3.7277 2.2537 H 0 0 0 0 0 0 8.5477 5.3891 2.3582 C 0 0 0 0 0 0 6.4018 5.2291 3.3592 O 0 0 0 0 0 0 6.9735 2.2781 -2.7862 O 0 0 0 0 0 0 -0.3065 -2.0844 -2.7779 H 0 0 0 0 0 0 -1.1740 -1.0423 -1.6431 H 0 0 0 0 0 0 -0.9263 -0.5153 -3.3080 H 0 0 0 0 0 0 0.7149 -1.0252 -0.0019 H 0 0 0 0 0 0 2.8639 0.0115 0.6491 H 0 0 0 0 0 0 3.4416 1.3352 -3.4298 H 0 0 0 0 0 0 1.2978 0.3147 -4.0642 H 0 0 0 0 0 0 4.7907 3.3408 2.1685 H 0 0 0 0 0 0 0.5325 3.4195 2.7707 H 0 0 0 0 0 0 0.1846 3.9591 0.4385 H 0 0 0 0 0 0 0.9911 4.0776 -3.1213 H 0 0 0 0 0 0 0.5395 2.9955 -1.8101 H 0 0 0 0 0 0 0.1548 4.7317 -1.7186 H 0 0 0 0 0 0 1.2537 2.0496 4.5517 H 0 0 0 0 0 0 2.3133 2.6039 5.8426 H 0 0 0 0 0 0 1.3465 3.7804 4.9610 H 0 0 0 0 0 0 6.9677 6.0734 0.4452 H 0 0 0 0 0 0 5.4414 5.7684 1.2061 H 0 0 0 0 0 0 8.5489 6.4790 2.3769 H 0 0 0 0 0 0 9.0248 5.0373 3.2737 H 0 0 0 0 0 0 9.1793 5.0739 1.5273 H 0 0 0 0 0 0 6.4164 6.1721 3.4196 H 0 0 0 0 0 0 4.3856 2.9373 -2.4384 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 39 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 32 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 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 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 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 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00778960 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 28_R_31_27_30_29 > 18.3273 > 7.42388e-05 > 1 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 28_R_31_27_30_29 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 28_R_31_27_30_29 > ZINC00778960-194 $$$$ ZINC00778975 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 7.4388 -2.8364 -2.1372 C 0 0 0 0 0 0 6.6426 -1.5509 -2.2241 C 0 0 0 0 0 0 5.8420 -1.2896 -3.3535 C 0 0 0 0 0 0 5.1042 -0.0928 -3.4352 C 0 0 0 0 0 0 5.1542 0.8573 -2.3903 C 0 0 0 0 0 0 5.9700 0.5916 -1.2640 C 0 0 0 0 0 0 6.7078 -0.6053 -1.1818 C 0 0 0 0 0 0 4.3347 2.1002 -2.5000 C 0 0 0 0 0 0 3.9732 2.5331 -3.5949 O 0 0 0 0 0 0 3.9237 2.7658 -1.2465 C 0 0 0 0 0 0 4.0882 4.0566 -0.9419 C 0 0 0 0 0 0 3.5165 4.3089 0.3556 C 0 0 0 0 0 0 3.5079 5.3829 0.9544 O 0 0 0 0 0 0 3.0205 3.1399 0.8043 N 0 0 0 0 0 0 3.2064 2.0339 -0.1385 C 0 0 1 0 0 0 3.8659 1.2984 0.3225 H 0 0 0 0 0 0 1.9163 1.3540 -0.5888 C 0 0 0 0 0 0 0.7229 2.0844 -0.7700 C 0 0 0 0 0 0 -0.4509 1.4349 -1.1979 C 0 0 0 0 0 0 -0.4614 0.0441 -1.4602 C 0 0 0 0 0 0 0.7435 -0.6764 -1.2816 C 0 0 0 0 0 0 1.9181 -0.0301 -0.8521 C 0 0 0 0 0 0 -1.5951 -0.5811 -1.8740 N 0 0 0 0 0 0 -2.9175 0.0334 -1.7851 C 0 0 0 0 0 0 -1.5915 -1.9193 -2.4604 C 0 0 0 0 0 0 2.4814 2.9014 2.1414 C 0 0 0 0 0 0 3.5871 2.9399 3.2120 C 0 0 1 0 0 0 4.1311 3.8854 3.1667 H 0 0 0 0 0 0 3.0192 2.7624 4.6238 C 0 0 0 0 0 0 4.4852 1.8761 2.9675 O 0 0 0 0 0 0 4.6776 5.0215 -1.6632 O 0 0 0 0 0 0 8.4262 -2.6970 -2.5779 H 0 0 0 0 0 0 7.5655 -3.1474 -1.0999 H 0 0 0 0 0 0 6.9351 -3.6431 -2.6705 H 0 0 0 0 0 0 5.7891 -2.0036 -4.1630 H 0 0 0 0 0 0 4.4901 0.0934 -4.3060 H 0 0 0 0 0 0 6.0527 1.3045 -0.4565 H 0 0 0 0 0 0 7.3277 -0.7915 -0.3164 H 0 0 0 0 0 0 0.6958 3.1490 -0.5911 H 0 0 0 0 0 0 -1.3396 2.0312 -1.3346 H 0 0 0 0 0 0 0.7872 -1.7390 -1.4630 H 0 0 0 0 0 0 2.8235 -0.6077 -0.7288 H 0 0 0 0 0 0 -3.0488 0.7711 -2.5777 H 0 0 0 0 0 0 -3.7179 -0.7022 -1.8738 H 0 0 0 0 0 0 -3.0493 0.5323 -0.8240 H 0 0 0 0 0 0 -1.4725 -2.6757 -1.6837 H 0 0 0 0 0 0 -2.5148 -2.1332 -3.0001 H 0 0 0 0 0 0 -0.7739 -2.0266 -3.1746 H 0 0 0 0 0 0 1.7315 3.6659 2.3512 H 0 0 0 0 0 0 1.9592 1.9439 2.1677 H 0 0 0 0 0 0 2.4897 1.8138 4.7242 H 0 0 0 0 0 0 3.8056 2.7887 5.3784 H 0 0 0 0 0 0 2.3141 3.5597 4.8614 H 0 0 0 0 0 0 5.1737 1.9031 3.6164 H 0 0 0 0 0 0 4.5899 5.8198 -1.1575 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 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00778975 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 25.1155 > 9.69108e-05 > 1 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > ZINC00778975-195 $$$$ ZINC00778975 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 8.9182 -0.3756 0.4779 C 0 0 0 0 0 0 7.7715 0.0741 -0.4037 C 0 0 0 0 0 0 6.9960 -0.8775 -1.0956 C 0 0 0 0 0 0 5.9287 -0.4584 -1.9137 C 0 0 0 0 0 0 5.6144 0.9126 -2.0359 C 0 0 0 0 0 0 6.4309 1.8652 -1.3831 C 0 0 0 0 0 0 7.4939 1.4467 -0.5595 C 0 0 0 0 0 0 4.4793 1.3072 -2.9187 C 0 0 0 0 0 0 4.4504 0.9990 -4.1087 O 0 0 0 0 0 0 3.2282 1.9626 -2.3037 C 0 0 2 0 0 0 3.5560 3.3421 -1.7676 C 0 0 0 0 0 0 3.5404 3.2795 -0.2448 C 0 0 0 0 0 0 3.9378 4.1557 0.5235 O 0 0 0 0 0 0 3.0980 2.0583 0.0833 N 0 0 0 0 0 0 2.6823 1.2310 -1.0542 C 0 0 1 0 0 0 3.1363 0.2444 -0.9437 H 0 0 0 0 0 0 1.1706 1.0307 -1.1614 C 0 0 0 0 0 0 0.2456 1.8804 -0.5141 C 0 0 0 0 0 0 -1.1389 1.6657 -0.6541 C 0 0 0 0 0 0 -1.6375 0.6020 -1.4427 C 0 0 0 0 0 0 -0.7033 -0.2409 -2.0892 C 0 0 0 0 0 0 0.6817 -0.0282 -1.9519 C 0 0 0 0 0 0 -2.9742 0.3974 -1.5764 N 0 0 0 0 0 0 -3.9710 1.3995 -1.2061 C 0 0 0 0 0 0 -3.5373 -0.8426 -2.1057 C 0 0 0 0 0 0 3.1021 1.5093 1.4386 C 0 0 0 0 0 0 4.5094 1.0278 1.8329 C 0 0 1 0 0 0 5.2603 1.7788 1.5790 H 0 0 0 0 0 0 4.6166 0.6985 3.3243 C 0 0 0 0 0 0 4.7669 -0.1611 1.1195 O 0 0 0 0 0 0 3.8078 4.3334 -2.4554 O 0 0 0 0 0 0 9.8344 -0.4518 -0.1083 H 0 0 0 0 0 0 9.0888 0.3320 1.2899 H 0 0 0 0 0 0 8.7120 -1.3510 0.9198 H 0 0 0 0 0 0 7.2156 -1.9324 -1.0053 H 0 0 0 0 0 0 5.3424 -1.1975 -2.4428 H 0 0 0 0 0 0 6.2663 2.9254 -1.5142 H 0 0 0 0 0 0 8.1051 2.1868 -0.0614 H 0 0 0 0 0 0 0.5743 2.7061 0.0992 H 0 0 0 0 0 0 -1.8109 2.3307 -0.1340 H 0 0 0 0 0 0 -1.0325 -1.0588 -2.7113 H 0 0 0 0 0 0 1.3673 -0.6884 -2.4635 H 0 0 0 0 0 0 -3.6678 2.3915 -1.5438 H 0 0 0 0 0 0 -4.9439 1.1952 -1.6550 H 0 0 0 0 0 0 -4.0995 1.4279 -0.1234 H 0 0 0 0 0 0 -3.0243 -1.7105 -1.6889 H 0 0 0 0 0 0 -4.5944 -0.9504 -1.8600 H 0 0 0 0 0 0 -3.4395 -0.8728 -3.1916 H 0 0 0 0 0 0 2.7704 2.2881 2.1281 H 0 0 0 0 0 0 2.3753 0.6997 1.5246 H 0 0 0 0 0 0 3.8957 -0.0666 3.6156 H 0 0 0 0 0 0 5.6116 0.3324 3.5787 H 0 0 0 0 0 0 4.4270 1.5825 3.9340 H 0 0 0 0 0 0 5.6723 -0.1599 0.8288 H 0 0 0 0 0 0 2.4646 2.0485 -3.0765 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 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778975 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 27_R_30_26_29_28 > 13.6133 > 9.76893e-05 > 1 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 27_R_30_26_29_28 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 27_R_30_26_29_28 > ZINC00778975-196 $$$$ ZINC00778975 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.7416 -3.2826 -2.7104 C 0 0 0 0 0 0 5.5200 -1.7925 -2.5558 C 0 0 0 0 0 0 4.8293 -1.0731 -3.5520 C 0 0 0 0 0 0 4.6248 0.3129 -3.4090 C 0 0 0 0 0 0 5.0981 0.9904 -2.2668 C 0 0 0 0 0 0 5.8055 0.2699 -1.2806 C 0 0 0 0 0 0 6.0137 -1.1158 -1.4221 C 0 0 0 0 0 0 4.8584 2.4312 -2.1171 C 0 0 0 0 0 0 5.4869 3.1733 -3.0452 O 0 0 0 0 0 0 4.1489 2.9730 -1.0985 C 0 0 0 0 0 0 3.9803 4.4060 -0.8709 C 0 0 0 0 0 0 3.2258 4.5748 0.4452 C 0 0 0 0 0 0 2.9365 5.6428 0.9886 O 0 0 0 0 0 0 2.9815 3.3398 0.9088 N 0 0 0 0 0 0 3.4156 2.2563 0.0241 C 0 0 1 0 0 0 4.1222 1.6315 0.5720 H 0 0 0 0 0 0 2.2482 1.4090 -0.4812 C 0 0 0 0 0 0 1.0585 2.0053 -0.9520 C 0 0 0 0 0 0 0.0000 1.2071 -1.4266 C 0 0 0 0 0 0 0.1027 -0.2042 -1.4473 C 0 0 0 0 0 0 1.2990 -0.7914 -0.9723 C 0 0 0 0 0 0 2.3563 0.0043 -0.4926 C 0 0 0 0 0 0 -0.9175 -0.9730 -1.9113 N 0 0 0 0 0 0 -2.2693 -0.4583 -2.1164 C 0 0 0 0 0 0 -0.7514 -2.3829 -2.2560 C 0 0 0 0 0 0 2.4060 3.0354 2.2182 C 0 0 0 0 0 0 3.4034 3.3292 3.3533 C 0 0 1 0 0 0 3.7456 4.3649 3.3029 H 0 0 0 0 0 0 2.7885 3.0763 4.7335 C 0 0 0 0 0 0 4.5126 2.4658 3.2046 O 0 0 0 0 0 0 4.3803 5.3232 -1.5950 O 0 0 0 0 0 0 6.6662 -3.4699 -3.2568 H 0 0 0 0 0 0 5.8118 -3.7700 -1.7376 H 0 0 0 0 0 0 4.9189 -3.7429 -3.2582 H 0 0 0 0 0 0 4.4531 -1.5781 -4.4298 H 0 0 0 0 0 0 4.0920 0.8589 -4.1739 H 0 0 0 0 0 0 6.1933 0.7794 -0.4108 H 0 0 0 0 0 0 6.5558 -1.6544 -0.6583 H 0 0 0 0 0 0 0.9442 3.0788 -0.9612 H 0 0 0 0 0 0 -0.8873 1.7029 -1.7885 H 0 0 0 0 0 0 1.4268 -1.8625 -0.9611 H 0 0 0 0 0 0 3.2580 -0.4770 -0.1431 H 0 0 0 0 0 0 -2.3176 0.1321 -3.0322 H 0 0 0 0 0 0 -3.0052 -1.2596 -2.1932 H 0 0 0 0 0 0 -2.5741 0.1743 -1.2815 H 0 0 0 0 0 0 -0.7209 -2.9949 -1.3537 H 0 0 0 0 0 0 -1.5636 -2.7498 -2.8846 H 0 0 0 0 0 0 0.1753 -2.5394 -2.8101 H 0 0 0 0 0 0 1.5043 3.6362 2.3491 H 0 0 0 0 0 0 2.0857 1.9930 2.2546 H 0 0 0 0 0 0 2.4569 2.0424 4.8392 H 0 0 0 0 0 0 3.5000 3.2834 5.5332 H 0 0 0 0 0 0 1.9219 3.7183 4.8955 H 0 0 0 0 0 0 5.1427 2.6598 3.8841 H 0 0 0 0 0 0 5.3026 4.0886 -2.8636 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 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778975 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 29.1401 > 7.39766e-05 > 1 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > 15_S_14_10_17_16 > 27_R_30_26_29_28 > ZINC00778975-197 $$$$ ZINC00778976 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.9111 8.0022 4.8314 C 0 0 0 0 0 0 -2.6658 7.1410 4.7960 C 0 0 0 0 0 0 -1.7712 7.1449 5.8843 C 0 0 0 0 0 0 -0.6122 6.3454 5.8496 C 0 0 0 0 0 0 -0.3315 5.5284 4.7305 C 0 0 0 0 0 0 -1.2311 5.5400 3.6371 C 0 0 0 0 0 0 -2.3907 6.3389 3.6710 C 0 0 0 0 0 0 0.9130 4.6994 4.7313 C 0 0 0 0 0 0 1.8882 5.0523 5.3943 O 0 0 0 0 0 0 0.9638 3.4591 3.9166 C 0 0 0 0 0 0 -0.0103 2.5571 3.7354 C 0 0 0 0 0 0 0.4327 1.5639 2.7924 C 0 0 0 0 0 0 -0.2160 0.6005 2.3873 O 0 0 0 0 0 0 1.6784 1.9061 2.4132 N 0 0 0 0 0 0 2.1864 3.0937 3.1062 C 0 0 2 0 0 0 2.3776 3.8862 2.3811 H 0 0 0 0 0 0 3.4410 2.8082 3.9298 C 0 0 0 0 0 0 3.5510 1.6413 4.7163 C 0 0 0 0 0 0 4.7189 1.3915 5.4619 C 0 0 0 0 0 0 5.8028 2.3011 5.4460 C 0 0 0 0 0 0 5.6783 3.4716 4.6605 C 0 0 0 0 0 0 4.5128 3.7224 3.9115 C 0 0 0 0 0 0 6.9302 2.0581 6.1652 N 0 0 0 0 0 0 7.9203 3.0925 6.4556 C 0 0 0 0 0 0 7.2421 0.7497 6.7351 C 0 0 0 0 0 0 2.4534 1.2315 1.3722 C 0 0 0 0 0 0 2.3301 1.9568 0.0211 C 0 0 1 0 0 0 2.6899 2.9827 0.1169 H 0 0 0 0 0 0 3.1292 1.2618 -1.0854 C 0 0 0 0 0 0 0.9757 2.0027 -0.3760 O 0 0 0 0 0 0 -1.2318 2.5089 4.2868 O 0 0 0 0 0 0 -3.6981 8.9881 4.4178 H 0 0 0 0 0 0 -4.7142 7.5503 4.2485 H 0 0 0 0 0 0 -4.2684 8.1278 5.8539 H 0 0 0 0 0 0 -1.9673 7.7609 6.7502 H 0 0 0 0 0 0 0.0660 6.3601 6.6918 H 0 0 0 0 0 0 -1.0415 4.9428 2.7576 H 0 0 0 0 0 0 -3.0662 6.3342 2.8276 H 0 0 0 0 0 0 2.7411 0.9286 4.7605 H 0 0 0 0 0 0 4.7587 0.4931 6.0580 H 0 0 0 0 0 0 6.4769 4.1954 4.6138 H 0 0 0 0 0 0 4.4470 4.6294 3.3288 H 0 0 0 0 0 0 7.4325 4.0260 6.7400 H 0 0 0 0 0 0 8.5759 2.8122 7.2810 H 0 0 0 0 0 0 8.5428 3.2815 5.5802 H 0 0 0 0 0 0 7.0267 -0.0461 6.0207 H 0 0 0 0 0 0 8.2959 0.6607 7.0022 H 0 0 0 0 0 0 6.6506 0.5754 7.6347 H 0 0 0 0 0 0 2.1363 0.1908 1.2823 H 0 0 0 0 0 0 3.5004 1.1968 1.6764 H 0 0 0 0 0 0 3.0293 1.7931 -2.0328 H 0 0 0 0 0 0 4.1912 1.2311 -0.8396 H 0 0 0 0 0 0 2.7956 0.2356 -1.2422 H 0 0 0 0 0 0 0.6021 1.1333 -0.3214 H 0 0 0 0 0 0 -1.6566 1.7424 3.9209 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 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00778976 > 15_R_14_10_17_16 > 27_R_30_26_29_28 > 24.9933 > 0.000123067 > 1 > 15_R_14_10_17_16 > 27_R_30_26_29_28 > 15_R_14_10_17_16 > 27_R_30_26_29_28 > ZINC00778976-198 $$$$ ZINC00778976 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.1362 8.1579 7.3116 C 0 0 0 0 0 0 -0.1926 6.8672 6.5211 C 0 0 0 0 0 0 -0.7731 5.7154 7.0869 C 0 0 0 0 0 0 -0.8185 4.5140 6.3536 C 0 0 0 0 0 0 -0.2955 4.4486 5.0420 C 0 0 0 0 0 0 0.3015 5.6068 4.4880 C 0 0 0 0 0 0 0.3491 6.8078 5.2223 C 0 0 0 0 0 0 -0.3439 3.1487 4.3113 C 0 0 0 0 0 0 -0.4940 2.0725 4.8977 O 0 0 0 0 0 0 -0.1581 3.1819 2.7789 C 0 0 2 0 0 0 -1.1087 2.1721 2.1635 C 0 0 0 0 0 0 -0.3190 0.9057 1.8352 C 0 0 0 0 0 0 -0.7932 -0.1715 1.4693 O 0 0 0 0 0 0 0.9811 1.2123 1.9785 N 0 0 0 0 0 0 1.2010 2.6353 2.2690 C 0 0 2 0 0 0 1.3791 3.1056 1.2993 H 0 0 0 0 0 0 2.4193 2.9745 3.1314 C 0 0 0 0 0 0 2.7768 2.1874 4.2472 C 0 0 0 0 0 0 3.8905 2.5308 5.0363 C 0 0 0 0 0 0 4.6779 3.6657 4.7306 C 0 0 0 0 0 0 4.3130 4.4471 3.6091 C 0 0 0 0 0 0 3.1972 4.1078 2.8204 C 0 0 0 0 0 0 5.7527 3.9964 5.4930 N 0 0 0 0 0 0 6.7767 4.9420 5.0554 C 0 0 0 0 0 0 5.9728 3.4482 6.8293 C 0 0 0 0 0 0 2.0718 0.3250 1.5550 C 0 0 0 0 0 0 2.7124 0.7949 0.2364 C 0 0 1 0 0 0 3.1837 1.7684 0.3824 H 0 0 0 0 0 0 3.7747 -0.1806 -0.2787 C 0 0 0 0 0 0 1.7130 0.9360 -0.7519 O 0 0 0 0 0 0 -2.3002 2.3822 1.9234 O 0 0 0 0 0 0 0.7903 8.2075 7.8840 H 0 0 0 0 0 0 -0.1785 9.0229 6.6492 H 0 0 0 0 0 0 -0.9738 8.2262 8.0065 H 0 0 0 0 0 0 -1.1822 5.7449 8.0868 H 0 0 0 0 0 0 -1.2622 3.6372 6.8054 H 0 0 0 0 0 0 0.7499 5.5955 3.5067 H 0 0 0 0 0 0 0.8117 7.6822 4.7870 H 0 0 0 0 0 0 2.1923 1.3189 4.5171 H 0 0 0 0 0 0 4.1299 1.9001 5.8786 H 0 0 0 0 0 0 4.8757 5.3285 3.3427 H 0 0 0 0 0 0 2.9460 4.7312 1.9746 H 0 0 0 0 0 0 6.4184 5.9670 5.1588 H 0 0 0 0 0 0 7.6955 4.8464 5.6354 H 0 0 0 0 0 0 7.0412 4.7723 4.0108 H 0 0 0 0 0 0 6.3615 2.4311 6.7655 H 0 0 0 0 0 0 6.6824 4.0442 7.4046 H 0 0 0 0 0 0 5.0418 3.4266 7.3977 H 0 0 0 0 0 0 1.7071 -0.6988 1.4493 H 0 0 0 0 0 0 2.8308 0.2773 2.3351 H 0 0 0 0 0 0 4.2160 0.1769 -1.2099 H 0 0 0 0 0 0 4.5841 -0.2918 0.4437 H 0 0 0 0 0 0 3.3590 -1.1713 -0.4651 H 0 0 0 0 0 0 1.2663 0.1073 -0.8659 H 0 0 0 0 0 0 -0.3750 4.1713 2.3818 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 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778976 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 27_R_30_26_29_28 > 17.1292 > 9.46073e-05 > 1 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 27_R_30_26_29_28 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 27_R_30_26_29_28 > ZINC00778976-199 $$$$ ZINC00778976 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.7183 8.4576 5.3983 C 0 0 0 0 0 0 0.3472 6.9967 5.2510 C 0 0 0 0 0 0 0.5179 6.1118 6.3349 C 0 0 0 0 0 0 0.1753 4.7527 6.1984 C 0 0 0 0 0 0 -0.3259 4.2632 4.9752 C 0 0 0 0 0 0 -0.5098 5.1548 3.8968 C 0 0 0 0 0 0 -0.1713 6.5152 4.0318 C 0 0 0 0 0 0 -0.6563 2.8406 4.8337 C 0 0 0 0 0 0 -1.7133 2.4635 5.5733 O 0 0 0 0 0 0 -0.0167 2.0060 3.9805 C 0 0 0 0 0 0 -0.3879 0.6135 3.7430 C 0 0 0 0 0 0 0.5074 0.0869 2.6247 C 0 0 0 0 0 0 0.4624 -1.0389 2.1239 O 0 0 0 0 0 0 1.3286 1.0926 2.2803 N 0 0 0 0 0 0 1.1655 2.3133 3.0749 C 0 0 2 0 0 0 0.8874 3.1285 2.4062 H 0 0 0 0 0 0 2.4293 2.6811 3.8504 C 0 0 0 0 0 0 3.1613 1.7063 4.5621 C 0 0 0 0 0 0 4.3177 2.0664 5.2800 C 0 0 0 0 0 0 4.7715 3.4065 5.3088 C 0 0 0 0 0 0 4.0300 4.3754 4.5925 C 0 0 0 0 0 0 2.8757 4.0174 3.8710 C 0 0 0 0 0 0 5.8862 3.7526 6.0052 N 0 0 0 0 0 0 6.5607 5.0373 5.8337 C 0 0 0 0 0 0 6.5032 2.8776 6.9995 C 0 0 0 0 0 0 2.2763 1.0376 1.1651 C 0 0 0 0 0 0 1.7118 1.7252 -0.0906 C 0 0 1 0 0 0 1.5368 2.7825 0.1148 H 0 0 0 0 0 0 2.6573 1.6142 -1.2903 C 0 0 0 0 0 0 0.4754 1.1407 -0.4419 O 0 0 0 0 0 0 -1.2647 -0.0292 4.3288 O 0 0 0 0 0 0 1.7734 8.6028 5.1663 H 0 0 0 0 0 0 0.1284 9.0811 4.7259 H 0 0 0 0 0 0 0.5396 8.8017 6.4175 H 0 0 0 0 0 0 0.9118 6.4687 7.2756 H 0 0 0 0 0 0 0.3096 4.0784 7.0317 H 0 0 0 0 0 0 -0.9153 4.7971 2.9618 H 0 0 0 0 0 0 -0.3150 7.1863 3.1973 H 0 0 0 0 0 0 2.8462 0.6735 4.5685 H 0 0 0 0 0 0 4.8528 1.2893 5.8035 H 0 0 0 0 0 0 4.3226 5.4138 4.5960 H 0 0 0 0 0 0 2.3260 4.7867 3.3484 H 0 0 0 0 0 0 6.0062 5.8290 6.3391 H 0 0 0 0 0 0 7.5740 5.0257 6.2371 H 0 0 0 0 0 0 6.6425 5.2941 4.7767 H 0 0 0 0 0 0 7.0677 2.0828 6.5104 H 0 0 0 0 0 0 7.1851 3.4191 7.6563 H 0 0 0 0 0 0 5.7449 2.4203 7.6368 H 0 0 0 0 0 0 2.5410 0.0010 0.9465 H 0 0 0 0 0 0 3.2076 1.5218 1.4622 H 0 0 0 0 0 0 2.2388 2.1124 -2.1658 H 0 0 0 0 0 0 3.6176 2.0842 -1.0755 H 0 0 0 0 0 0 2.8499 0.5750 -1.5590 H 0 0 0 0 0 0 0.5784 0.2004 -0.5101 H 0 0 0 0 0 0 -1.8777 1.5420 5.4039 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 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778976 > 15_R_14_10_17_16 > 27_R_30_26_29_28 > 31.0176 > 7.06732e-05 > 1 > 15_R_14_10_17_16 > 27_R_30_26_29_28 > 15_R_14_10_17_16 > 27_R_30_26_29_28 > ZINC00778976-200 $$$$ ZINC00778977 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.8598 9.0345 -4.2578 C 0 0 0 0 0 0 -1.7437 8.0223 -4.4116 C 0 0 0 0 0 0 -1.0565 7.9068 -5.6360 C 0 0 0 0 0 0 -0.0211 6.9629 -5.7792 C 0 0 0 0 0 0 0.3387 6.1168 -4.7053 C 0 0 0 0 0 0 -0.3534 6.2453 -3.4767 C 0 0 0 0 0 0 -1.3893 7.1888 -3.3326 C 0 0 0 0 0 0 1.4479 5.1324 -4.8973 C 0 0 0 0 0 0 2.3332 5.3549 -5.7231 O 0 0 0 0 0 0 1.4766 3.8963 -4.0753 C 0 0 0 0 0 0 0.4399 3.1287 -3.7130 C 0 0 0 0 0 0 0.9051 2.0865 -2.8360 C 0 0 0 0 0 0 0.2165 1.2158 -2.3063 O 0 0 0 0 0 0 2.2305 2.2638 -2.6792 N 0 0 0 0 0 0 2.7618 3.3751 -3.4739 C 0 0 1 0 0 0 3.1730 4.1362 -2.8091 H 0 0 0 0 0 0 3.8116 2.9287 -4.4900 C 0 0 0 0 0 0 3.6364 1.7572 -5.2576 C 0 0 0 0 0 0 4.6193 1.3574 -6.1830 C 0 0 0 0 0 0 5.7976 2.1184 -6.3697 C 0 0 0 0 0 0 5.9590 3.2954 -5.6009 C 0 0 0 0 0 0 4.9791 3.6958 -4.6724 C 0 0 0 0 0 0 6.7463 1.7307 -7.2625 N 0 0 0 0 0 0 7.7970 2.6275 -7.7382 C 0 0 0 0 0 0 6.7869 0.3927 -7.8473 C 0 0 0 0 0 0 3.0778 1.4943 -1.7685 C 0 0 0 0 0 0 3.2792 2.2298 -0.4322 C 0 0 2 0 0 0 3.7460 3.2001 -0.6100 H 0 0 0 0 0 0 4.1585 1.4370 0.5395 C 0 0 0 0 0 0 2.0290 2.4515 0.1856 O 0 0 0 0 0 0 -0.8534 3.2398 -4.0502 O 0 0 0 0 0 0 -3.8134 8.5876 -4.5396 H 0 0 0 0 0 0 -2.9331 9.3804 -3.2264 H 0 0 0 0 0 0 -2.6866 9.9043 -4.8921 H 0 0 0 0 0 0 -1.3186 8.5404 -6.4711 H 0 0 0 0 0 0 0.4992 6.8877 -6.7242 H 0 0 0 0 0 0 -0.0965 5.6275 -2.6290 H 0 0 0 0 0 0 -1.9091 7.2698 -2.3887 H 0 0 0 0 0 0 2.7462 1.1557 -5.1491 H 0 0 0 0 0 0 4.4421 0.4613 -6.7571 H 0 0 0 0 0 0 6.8400 3.9093 -5.7051 H 0 0 0 0 0 0 5.1297 4.6038 -4.1074 H 0 0 0 0 0 0 8.5778 2.7343 -6.9842 H 0 0 0 0 0 0 8.2619 2.2642 -8.6555 H 0 0 0 0 0 0 7.3917 3.6164 -7.9573 H 0 0 0 0 0 0 6.0342 0.2965 -8.6307 H 0 0 0 0 0 0 7.7600 0.1675 -8.2856 H 0 0 0 0 0 0 6.5956 -0.3681 -7.0894 H 0 0 0 0 0 0 4.0449 1.3236 -2.2433 H 0 0 0 0 0 0 2.6498 0.5037 -1.6034 H 0 0 0 0 0 0 3.7275 0.4629 0.7728 H 0 0 0 0 0 0 5.1506 1.2682 0.1194 H 0 0 0 0 0 0 4.2895 1.9769 1.4781 H 0 0 0 0 0 0 1.5432 1.6381 0.2139 H 0 0 0 0 0 0 -1.3048 2.5352 -3.6012 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 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00778977 > 15_S_14_10_17_16 > 27_S_30_26_29_28 > 24.995 > 9.66947e-05 > 1 > 15_S_14_10_17_16 > 27_S_30_26_29_28 > 15_S_14_10_17_16 > 27_S_30_26_29_28 > ZINC00778977-201 $$$$ ZINC00778977 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.6534 8.6529 -2.1198 C 0 0 0 0 0 0 -0.4689 7.4614 -3.0362 C 0 0 0 0 0 0 -0.2592 7.6525 -4.4155 C 0 0 0 0 0 0 -0.0885 6.5417 -5.2642 C 0 0 0 0 0 0 -0.1098 5.2255 -4.7485 C 0 0 0 0 0 0 -0.3627 5.0448 -3.3678 C 0 0 0 0 0 0 -0.5271 6.1539 -2.5170 C 0 0 0 0 0 0 0.0861 4.0920 -5.7049 C 0 0 0 0 0 0 -0.2803 4.1711 -6.8772 O 0 0 0 0 0 0 0.9077 2.8547 -5.2997 C 0 0 2 0 0 0 0.0783 1.8744 -4.4917 C 0 0 0 0 0 0 0.7944 1.6128 -3.1722 C 0 0 0 0 0 0 0.4060 0.8723 -2.2673 O 0 0 0 0 0 0 1.8940 2.3810 -3.1643 N 0 0 0 0 0 0 2.1426 3.1210 -4.4051 C 0 0 1 0 0 0 2.2321 4.1767 -4.1452 H 0 0 0 0 0 0 3.4286 2.7197 -5.1226 C 0 0 0 0 0 0 3.9601 1.4150 -5.0261 C 0 0 0 0 0 0 5.1416 1.0748 -5.7122 C 0 0 0 0 0 0 5.8192 2.0233 -6.5142 C 0 0 0 0 0 0 5.2728 3.3250 -6.6106 C 0 0 0 0 0 0 4.0912 3.6683 -5.9264 C 0 0 0 0 0 0 6.9598 1.6929 -7.1744 N 0 0 0 0 0 0 7.8568 2.6888 -7.7564 C 0 0 0 0 0 0 7.3884 0.3102 -7.3743 C 0 0 0 0 0 0 2.7652 2.5520 -1.9994 C 0 0 0 0 0 0 2.3281 3.7481 -1.1329 C 0 0 2 0 0 0 2.3283 4.6617 -1.7304 H 0 0 0 0 0 0 3.2479 3.9555 0.0739 C 0 0 0 0 0 0 1.0172 3.5411 -0.6511 O 0 0 0 0 0 0 -0.9761 1.3541 -4.8606 O 0 0 0 0 0 0 -1.7077 8.9252 -2.0658 H 0 0 0 0 0 0 -0.3052 8.4262 -1.1116 H 0 0 0 0 0 0 -0.0933 9.5149 -2.4832 H 0 0 0 0 0 0 -0.2322 8.6503 -4.8300 H 0 0 0 0 0 0 0.0674 6.7066 -6.3218 H 0 0 0 0 0 0 -0.4482 4.0678 -2.9229 H 0 0 0 0 0 0 -0.7051 5.9894 -1.4629 H 0 0 0 0 0 0 3.4752 0.6572 -4.4283 H 0 0 0 0 0 0 5.5215 0.0707 -5.6028 H 0 0 0 0 0 0 5.7437 4.0795 -7.2218 H 0 0 0 0 0 0 3.6981 4.6697 -6.0288 H 0 0 0 0 0 0 8.0023 3.5268 -7.0734 H 0 0 0 0 0 0 8.8443 2.2768 -7.9680 H 0 0 0 0 0 0 7.4455 3.0727 -8.6908 H 0 0 0 0 0 0 6.5453 -0.3195 -7.6618 H 0 0 0 0 0 0 8.1340 0.2224 -8.1655 H 0 0 0 0 0 0 7.8221 -0.0913 -6.4576 H 0 0 0 0 0 0 3.7893 2.7069 -2.3418 H 0 0 0 0 0 0 2.7874 1.6343 -1.4081 H 0 0 0 0 0 0 3.2667 3.0799 0.7236 H 0 0 0 0 0 0 4.2718 4.1546 -0.2441 H 0 0 0 0 0 0 2.9213 4.8070 0.6723 H 0 0 0 0 0 0 0.9444 2.6673 -0.2882 H 0 0 0 0 0 0 1.2099 2.3406 -6.2122 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 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778977 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 27_S_30_26_29_28 > 16.6565 > 7.58317e-05 > 1 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 27_S_30_26_29_28 > 10_R_11_8_15_55 > 15_R_14_17_10_16 > 27_S_30_26_29_28 > ZINC00778977-202 $$$$ ZINC00778977 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.6719 8.9057 -5.5479 C 0 0 0 0 0 0 1.1397 7.5063 -5.3201 C 0 0 0 0 0 0 0.9919 6.6207 -6.4069 C 0 0 0 0 0 0 0.4934 5.3206 -6.1962 C 0 0 0 0 0 0 0.1502 4.8901 -4.8985 C 0 0 0 0 0 0 0.2811 5.7857 -3.8157 C 0 0 0 0 0 0 0.7761 7.0876 -4.0241 C 0 0 0 0 0 0 -0.3446 3.5253 -4.6846 C 0 0 0 0 0 0 -1.5546 3.3066 -5.2273 O 0 0 0 0 0 0 0.3104 2.6002 -3.9437 C 0 0 0 0 0 0 -0.2028 1.2693 -3.6301 C 0 0 0 0 0 0 0.7912 0.6096 -2.6781 C 0 0 0 0 0 0 0.6788 -0.5060 -2.1651 O 0 0 0 0 0 0 1.7902 1.4879 -2.4918 N 0 0 0 0 0 0 1.6615 2.7304 -3.2583 C 0 0 1 0 0 0 1.6164 3.5664 -2.5596 H 0 0 0 0 0 0 2.8113 2.9334 -4.2433 C 0 0 0 0 0 0 3.2666 1.8793 -5.0644 C 0 0 0 0 0 0 4.3204 2.0887 -5.9745 C 0 0 0 0 0 0 4.9426 3.3542 -6.0919 C 0 0 0 0 0 0 4.4778 4.4037 -5.2648 C 0 0 0 0 0 0 3.4285 4.1956 -4.3503 C 0 0 0 0 0 0 5.9556 3.5563 -6.9748 N 0 0 0 0 0 0 6.4051 4.8887 -7.3713 C 0 0 0 0 0 0 6.6776 2.4616 -7.6189 C 0 0 0 0 0 0 2.8998 1.2880 -1.5571 C 0 0 0 0 0 0 2.6615 2.0301 -0.2301 C 0 0 2 0 0 0 2.6014 3.1041 -0.4136 H 0 0 0 0 0 0 3.7758 1.7738 0.7889 C 0 0 0 0 0 0 1.4358 1.6172 0.3362 O 0 0 0 0 0 0 -1.2479 0.7614 -4.0481 O 0 0 0 0 0 0 0.8531 9.5838 -5.7896 H 0 0 0 0 0 0 2.1784 9.2812 -4.6584 H 0 0 0 0 0 0 2.3853 8.9204 -6.3724 H 0 0 0 0 0 0 1.2578 6.9324 -7.4066 H 0 0 0 0 0 0 0.3845 4.6448 -7.0321 H 0 0 0 0 0 0 -0.0027 5.4768 -2.8204 H 0 0 0 0 0 0 0.8705 7.7633 -3.1863 H 0 0 0 0 0 0 2.8115 0.9015 -5.0120 H 0 0 0 0 0 0 4.6305 1.2600 -6.5920 H 0 0 0 0 0 0 4.9200 5.3867 -5.3129 H 0 0 0 0 0 0 3.0929 5.0229 -3.7421 H 0 0 0 0 0 0 7.0227 5.3314 -6.5889 H 0 0 0 0 0 0 6.9912 4.8667 -8.2909 H 0 0 0 0 0 0 5.5540 5.5467 -7.5525 H 0 0 0 0 0 0 6.0812 2.0343 -8.4260 H 0 0 0 0 0 0 7.6282 2.7905 -8.0406 H 0 0 0 0 0 0 6.9045 1.6715 -6.9019 H 0 0 0 0 0 0 3.8235 1.6431 -2.0162 H 0 0 0 0 0 0 3.0526 0.2220 -1.3763 H 0 0 0 0 0 0 3.8665 0.7145 1.0314 H 0 0 0 0 0 0 4.7400 2.1097 0.4060 H 0 0 0 0 0 0 3.5879 2.3133 1.7181 H 0 0 0 0 0 0 1.4182 0.6708 0.3962 H 0 0 0 0 0 0 -1.8132 2.4147 -5.0209 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 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778977 > 15_S_14_10_17_16 > 27_S_30_26_29_28 > 30.9845 > 9.24217e-05 > 1 > 15_S_14_10_17_16 > 27_S_30_26_29_28 > 15_S_14_10_17_16 > 27_S_30_26_29_28 > ZINC00778977-203 $$$$ ZINC00778978 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.6055 -3.3072 -4.7917 C 0 0 0 0 0 0 -3.2314 -2.3601 -3.6705 C 0 0 0 0 0 0 -3.8866 -2.4429 -2.4261 C 0 0 0 0 0 0 -3.5397 -1.5607 -1.3845 C 0 0 0 0 0 0 -2.5318 -0.5866 -1.5685 C 0 0 0 0 0 0 -1.8878 -0.5035 -2.8266 C 0 0 0 0 0 0 -2.2335 -1.3857 -3.8689 C 0 0 0 0 0 0 -2.1998 0.3343 -0.4385 C 0 0 0 0 0 0 -3.0579 0.6149 0.3979 O 0 0 0 0 0 0 -0.8369 0.9179 -0.3409 C 0 0 0 0 0 0 0.3341 0.3398 -0.6425 C 0 0 0 0 0 0 1.3949 1.2970 -0.4648 C 0 0 0 0 0 0 2.5953 1.0993 -0.6449 O 0 0 0 0 0 0 0.8257 2.4552 -0.0799 N 0 0 0 0 0 0 -0.6226 2.3437 0.1140 C 0 0 2 0 0 0 -1.1378 3.0166 -0.5734 H 0 0 0 0 0 0 -1.0320 2.6286 1.5573 C 0 0 0 0 0 0 -0.4542 1.9195 2.6319 C 0 0 0 0 0 0 -0.8242 2.2102 3.9586 C 0 0 0 0 0 0 -1.7829 3.2106 4.2453 C 0 0 0 0 0 0 -2.3629 3.9085 3.1594 C 0 0 0 0 0 0 -1.9923 3.6221 1.8315 C 0 0 0 0 0 0 -2.1361 3.4935 5.5266 N 0 0 0 0 0 0 -3.3365 4.2535 5.8670 C 0 0 0 0 0 0 -1.3595 3.0474 6.6808 C 0 0 0 0 0 0 1.5256 3.7210 0.1481 C 0 0 0 0 0 0 2.5267 3.6346 1.3182 C 0 0 2 0 0 0 2.1880 2.9253 2.0751 H 0 0 0 0 0 0 2.7554 4.9949 1.9846 C 0 0 0 0 0 0 3.7774 3.2251 0.8096 O 0 0 0 0 0 0 0.5795 -0.9166 -1.0421 O 0 0 0 0 0 0 -4.4111 -2.8815 -5.3902 H 0 0 0 0 0 0 -2.7529 -3.4943 -5.4450 H 0 0 0 0 0 0 -3.9411 -4.2659 -4.3953 H 0 0 0 0 0 0 -4.6588 -3.1811 -2.2636 H 0 0 0 0 0 0 -4.0530 -1.6349 -0.4355 H 0 0 0 0 0 0 -1.1261 0.2392 -3.0100 H 0 0 0 0 0 0 -1.7305 -1.3092 -4.8222 H 0 0 0 0 0 0 0.2761 1.1451 2.4508 H 0 0 0 0 0 0 -0.3657 1.6395 4.7512 H 0 0 0 0 0 0 -3.0957 4.6825 3.3266 H 0 0 0 0 0 0 -2.4550 4.1736 1.0264 H 0 0 0 0 0 0 -4.1827 3.9348 5.2564 H 0 0 0 0 0 0 -3.6268 4.1153 6.9092 H 0 0 0 0 0 0 -3.1734 5.3190 5.7011 H 0 0 0 0 0 0 -0.2911 3.1787 6.5040 H 0 0 0 0 0 0 -1.6045 3.6120 7.5813 H 0 0 0 0 0 0 -1.5488 1.9924 6.8827 H 0 0 0 0 0 0 2.0145 4.0541 -0.7691 H 0 0 0 0 0 0 0.7747 4.4796 0.3741 H 0 0 0 0 0 0 1.8339 5.3749 2.4267 H 0 0 0 0 0 0 3.4942 4.9200 2.7833 H 0 0 0 0 0 0 3.1147 5.7352 1.2689 H 0 0 0 0 0 0 3.6587 2.4112 0.3256 H 0 0 0 0 0 0 1.5208 -0.9850 -1.1483 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 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00778978 > 15_R_14_10_17_16 > 27_S_30_26_29_28 > 23.277 > 0.000110734 > 1 > 15_R_14_10_17_16 > 27_S_30_26_29_28 > 15_R_14_10_17_16 > 27_S_30_26_29_28 > ZINC00778978-204 $$$$ ZINC00778978 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.6197 -2.0733 -1.2802 C 0 0 0 0 0 0 -4.2036 -1.5649 -1.1061 C 0 0 0 0 0 0 -3.2268 -2.3837 -0.5067 C 0 0 0 0 0 0 -1.9122 -1.9079 -0.3388 C 0 0 0 0 0 0 -1.5516 -0.6134 -0.7769 C 0 0 0 0 0 0 -2.5445 0.2093 -1.3619 C 0 0 0 0 0 0 -3.8600 -0.2657 -1.5280 C 0 0 0 0 0 0 -0.1531 -0.1431 -0.5575 C 0 0 0 0 0 0 0.5926 -0.6655 0.2763 O 0 0 0 0 0 0 0.3373 1.0627 -1.3890 C 0 0 2 0 0 0 1.7653 0.7850 -1.8187 C 0 0 0 0 0 0 2.7038 1.5296 -0.8707 C 0 0 0 0 0 0 3.9256 1.3863 -0.7925 O 0 0 0 0 0 0 1.9435 2.3865 -0.1685 N 0 0 0 0 0 0 0.5338 2.3762 -0.5855 C 0 0 2 0 0 0 0.4385 3.2033 -1.2923 H 0 0 0 0 0 0 -0.5093 2.6366 0.5050 C 0 0 0 0 0 0 -0.3586 2.1218 1.8108 C 0 0 0 0 0 0 -1.3373 2.3649 2.7925 C 0 0 0 0 0 0 -2.4924 3.1263 2.4972 C 0 0 0 0 0 0 -2.6361 3.6357 1.1851 C 0 0 0 0 0 0 -1.6583 3.3943 0.2013 C 0 0 0 0 0 0 -3.4372 3.3601 3.4450 N 0 0 0 0 0 0 -4.7784 3.8441 3.1261 C 0 0 0 0 0 0 -3.2045 3.1316 4.8693 C 0 0 0 0 0 0 2.4825 3.4178 0.7260 C 0 0 0 0 0 0 3.2164 2.8157 1.9432 C 0 0 2 0 0 0 2.8171 1.8333 2.2016 H 0 0 0 0 0 0 3.1375 3.7246 3.1741 C 0 0 0 0 0 0 4.5845 2.6939 1.6254 O 0 0 0 0 0 0 2.0880 0.1280 -2.8107 O 0 0 0 0 0 0 -6.2166 -1.8308 -0.4007 H 0 0 0 0 0 0 -6.0924 -1.6211 -2.1525 H 0 0 0 0 0 0 -5.6311 -3.1552 -1.4156 H 0 0 0 0 0 0 -3.4809 -3.3781 -0.1681 H 0 0 0 0 0 0 -1.1763 -2.5475 0.1293 H 0 0 0 0 0 0 -2.3283 1.2190 -1.6743 H 0 0 0 0 0 0 -4.6077 0.3752 -1.9731 H 0 0 0 0 0 0 0.4977 1.5168 2.0698 H 0 0 0 0 0 0 -1.1894 1.9386 3.7729 H 0 0 0 0 0 0 -3.4955 4.2295 0.9142 H 0 0 0 0 0 0 -1.8027 3.8018 -0.7886 H 0 0 0 0 0 0 -5.1810 3.3248 2.2553 H 0 0 0 0 0 0 -5.4789 3.6793 3.9457 H 0 0 0 0 0 0 -4.7573 4.9133 2.9116 H 0 0 0 0 0 0 -2.2207 3.4980 5.1658 H 0 0 0 0 0 0 -3.9363 3.6478 5.4920 H 0 0 0 0 0 0 -3.2592 2.0666 5.0986 H 0 0 0 0 0 0 3.1367 4.0912 0.1687 H 0 0 0 0 0 0 1.6616 4.0456 1.0736 H 0 0 0 0 0 0 2.1053 3.8575 3.4996 H 0 0 0 0 0 0 3.6929 3.2992 4.0107 H 0 0 0 0 0 0 3.5536 4.7115 2.9683 H 0 0 0 0 0 0 4.6680 2.1475 0.8461 H 0 0 0 0 0 0 -0.2846 1.2099 -2.2694 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 10 1 0 0 0 8 9 2 0 0 0 10 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778978 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 27_S_30_26_29_28 > 16.1685 > 7.00677e-05 > 1 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 27_S_30_26_29_28 > 10_R_11_8_15_55 > 15_S_14_17_10_16 > 27_S_30_26_29_28 > ZINC00778978-205 $$$$ ZINC00778978 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.6329 -0.0757 -1.8659 C 0 0 0 0 0 0 -4.1957 -0.3774 -1.4957 C 0 0 0 0 0 0 -3.9024 -1.0396 -0.2864 C 0 0 0 0 0 0 -2.5664 -1.3182 0.0607 C 0 0 0 0 0 0 -1.5121 -0.9255 -0.7887 C 0 0 0 0 0 0 -1.8102 -0.2760 -2.0057 C 0 0 0 0 0 0 -3.1457 0.0007 -2.3569 C 0 0 0 0 0 0 -0.1218 -1.1941 -0.4032 C 0 0 0 0 0 0 0.1875 -2.5020 -0.3952 O 0 0 0 0 0 0 0.7832 -0.2187 -0.1534 C 0 0 0 0 0 0 2.1931 -0.4442 0.1510 C 0 0 0 0 0 0 2.8590 0.9254 0.2677 C 0 0 0 0 0 0 4.0490 1.1394 0.5092 O 0 0 0 0 0 0 1.9032 1.8435 0.0462 N 0 0 0 0 0 0 0.5630 1.2851 -0.1553 C 0 0 2 0 0 0 0.2111 1.5860 -1.1431 H 0 0 0 0 0 0 -0.4261 1.7414 0.9150 C 0 0 0 0 0 0 -0.1174 1.6368 2.2881 C 0 0 0 0 0 0 -1.0437 2.0579 3.2610 C 0 0 0 0 0 0 -2.3021 2.5877 2.8894 C 0 0 0 0 0 0 -2.6033 2.6823 1.5102 C 0 0 0 0 0 0 -1.6774 2.2660 0.5353 C 0 0 0 0 0 0 -3.1958 2.9922 3.8299 N 0 0 0 0 0 0 -4.3641 3.8104 3.5131 C 0 0 0 0 0 0 -3.0739 2.6404 5.2429 C 0 0 0 0 0 0 2.1216 3.2916 -0.0178 C 0 0 0 0 0 0 2.6218 3.8748 1.3204 C 0 0 2 0 0 0 2.2395 3.3040 2.1681 H 0 0 0 0 0 0 2.2234 5.3437 1.4952 C 0 0 0 0 0 0 4.0318 3.8428 1.3255 O 0 0 0 0 0 0 2.7572 -1.5340 0.2835 O 0 0 0 0 0 0 -5.9442 0.8709 -1.4236 H 0 0 0 0 0 0 -5.7532 -0.0069 -2.9474 H 0 0 0 0 0 0 -6.2986 -0.8598 -1.5038 H 0 0 0 0 0 0 -4.6982 -1.3363 0.3814 H 0 0 0 0 0 0 -2.3476 -1.8236 0.9902 H 0 0 0 0 0 0 -1.0139 0.0092 -2.6768 H 0 0 0 0 0 0 -3.3600 0.5008 -3.2904 H 0 0 0 0 0 0 0.8297 1.2329 2.6134 H 0 0 0 0 0 0 -0.7643 1.9712 4.2996 H 0 0 0 0 0 0 -3.5561 3.0614 1.1746 H 0 0 0 0 0 0 -1.9477 2.3390 -0.5081 H 0 0 0 0 0 0 -5.1409 3.2017 3.0487 H 0 0 0 0 0 0 -4.7898 4.2791 4.4012 H 0 0 0 0 0 0 -4.0992 4.6149 2.8256 H 0 0 0 0 0 0 -2.3065 3.2490 5.7227 H 0 0 0 0 0 0 -4.0085 2.7892 5.7851 H 0 0 0 0 0 0 -2.8037 1.5899 5.3588 H 0 0 0 0 0 0 2.8034 3.5357 -0.8347 H 0 0 0 0 0 0 1.1722 3.7617 -0.2786 H 0 0 0 0 0 0 1.1391 5.4558 1.5247 H 0 0 0 0 0 0 2.6190 5.7479 2.4277 H 0 0 0 0 0 0 2.6028 5.9603 0.6797 H 0 0 0 0 0 0 4.3199 2.9469 1.1614 H 0 0 0 0 0 0 1.1042 -2.5886 -0.1565 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 10 2 0 0 0 8 9 1 0 0 0 9 55 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 23 1 0 0 0 21 22 1 0 0 0 21 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00778978 > 15_R_14_10_17_16 > 27_S_30_26_29_28 > 29.5408 > 9.75026e-05 > 1 > 15_R_14_10_17_16 > 27_S_30_26_29_28 > 15_R_14_10_17_16 > 27_S_30_26_29_28 > ZINC00778978-206 $$$$ ZINC00781596 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.5984 2.4578 -1.5324 C 0 0 0 0 0 0 -4.0162 2.9403 -2.7343 O 0 0 0 0 0 0 -2.7641 3.5157 -2.6578 C 0 0 0 0 0 0 -2.0144 3.6533 -1.4639 C 0 0 0 0 0 0 -0.7380 4.2571 -1.4824 C 0 0 0 0 0 0 -0.2065 4.7277 -2.7023 C 0 0 0 0 0 0 -0.9443 4.5947 -3.8926 C 0 0 0 0 0 0 -2.2139 3.9914 -3.8636 C 0 0 0 0 0 0 -2.9400 3.8549 -5.0062 O 0 0 0 0 0 0 0.0647 4.4007 -0.1886 C 0 0 1 0 0 0 0.3312 5.8754 0.1605 C 0 0 0 0 0 0 1.5824 6.3829 0.1636 C 0 0 0 0 0 0 2.7245 5.6375 -0.1079 N 0 0 0 0 0 0 2.5821 4.2587 -0.2207 C 0 0 0 0 0 0 1.3911 3.6230 -0.2467 C 0 0 0 0 0 0 1.3711 2.1365 -0.2899 C 0 0 0 0 0 0 2.3816 1.4426 -0.4270 O 0 0 0 0 0 0 0.1361 1.6203 -0.1553 O 0 0 0 0 0 0 -0.0409 0.2169 -0.2278 C 0 0 0 0 0 0 4.0188 6.2847 -0.2800 C 0 0 0 0 0 0 4.7639 6.4530 1.0544 C 0 0 1 0 0 0 4.7345 5.5275 1.6334 H 0 0 0 0 0 0 6.2090 6.9214 0.9005 C 0 0 0 0 0 0 6.5063 7.6094 2.2256 C 0 0 0 0 0 0 5.1257 7.8306 2.8495 C 0 0 0 0 0 0 4.2053 7.5120 1.8162 O 0 0 0 0 0 0 -0.8050 6.7569 0.5403 C 0 0 0 0 0 0 -0.7004 7.9724 0.7194 O 0 0 0 0 0 0 -1.9673 6.0914 0.6732 O 0 0 0 0 0 0 -3.1464 6.8120 0.9835 C 0 0 0 0 0 0 -3.9934 1.6672 -1.0862 H 0 0 0 0 0 0 -4.7371 3.2604 -0.8067 H 0 0 0 0 0 0 -5.5802 2.0378 -1.7506 H 0 0 0 0 0 0 -2.3989 3.3024 -0.5193 H 0 0 0 0 0 0 0.7690 5.1926 -2.7263 H 0 0 0 0 0 0 -0.5388 4.9545 -4.8267 H 0 0 0 0 0 0 -3.7582 3.4323 -4.7836 H 0 0 0 0 0 0 -0.5060 3.9817 0.6415 H 0 0 0 0 0 0 1.7832 7.4132 0.4301 H 0 0 0 0 0 0 3.5186 3.7174 -0.2436 H 0 0 0 0 0 0 0.2939 -0.1664 -1.1926 H 0 0 0 0 0 0 0.5196 -0.2870 0.5607 H 0 0 0 0 0 0 -1.0955 -0.0311 -0.1100 H 0 0 0 0 0 0 4.6207 5.6817 -0.9610 H 0 0 0 0 0 0 3.8891 7.2534 -0.7646 H 0 0 0 0 0 0 6.8948 6.1024 0.6819 H 0 0 0 0 0 0 6.2820 7.6476 0.0896 H 0 0 0 0 0 0 7.0317 8.5518 2.0672 H 0 0 0 0 0 0 7.1230 6.9856 2.8736 H 0 0 0 0 0 0 4.9817 8.8523 3.2023 H 0 0 0 0 0 0 4.9699 7.1546 3.6917 H 0 0 0 0 0 0 -3.0481 7.3247 1.9413 H 0 0 0 0 0 0 -3.3616 7.5530 0.2124 H 0 0 0 0 0 0 -3.9936 6.1294 1.0461 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 10 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 37 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 40 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 19 41 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 1 0 0 0 21 26 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00781596 > 21_R_26_20_23_22 > 25.6791 > 5.94268e-05 > 1 > 10_ANR_5_11_15_38 > 21_R_26_20_23_22 > 10_ANR_5_11_15_38 > 21_R_26_20_23_22 > ZINC00781596-207 $$$$ ZINC00781597 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.4437 7.1252 -1.6248 C 0 0 0 0 0 0 1.6515 6.3648 -2.8058 O 0 0 0 0 0 0 1.6588 4.9893 -2.6933 C 0 0 0 0 0 0 1.4684 4.2810 -1.4814 C 0 0 0 0 0 0 1.4907 2.8693 -1.4635 C 0 0 0 0 0 0 1.7071 2.1593 -2.6643 C 0 0 0 0 0 0 1.8976 2.8551 -3.8720 C 0 0 0 0 0 0 1.8717 4.2608 -3.8795 C 0 0 0 0 0 0 2.0533 4.9488 -5.0393 O 0 0 0 0 0 0 1.2827 2.1125 -0.1516 C 0 0 2 0 0 0 -0.0002 1.2644 -0.1861 C 0 0 0 0 0 0 0.0495 -0.0849 -0.1900 C 0 0 0 0 0 0 1.2318 -0.8160 -0.1366 N 0 0 0 0 0 0 2.4003 -0.1234 0.1636 C 0 0 0 0 0 0 2.4911 1.2235 0.1888 C 0 0 0 0 0 0 3.7756 1.8542 0.5942 C 0 0 0 0 0 0 4.8001 1.2191 0.8544 O 0 0 0 0 0 0 3.7057 3.1966 0.6629 O 0 0 0 0 0 0 4.8695 3.9354 0.9879 C 0 0 0 0 0 0 1.2429 -2.2608 -0.3277 C 0 0 0 0 0 0 1.4897 -2.6375 -1.7976 C 0 0 2 0 0 0 0.8538 -2.0454 -2.4594 H 0 0 0 0 0 0 1.3075 -4.1233 -2.0977 C 0 0 0 0 0 0 2.1798 -4.3500 -3.3249 C 0 0 0 0 0 0 3.0748 -3.1089 -3.3820 C 0 0 0 0 0 0 2.8514 -2.4452 -2.1469 O 0 0 0 0 0 0 -1.3269 1.9362 -0.1755 C 0 0 0 0 0 0 -2.3991 1.3345 -0.2728 O 0 0 0 0 0 0 -1.2420 3.2722 -0.0405 O 0 0 0 0 0 0 -2.4267 4.0482 -0.0632 C 0 0 0 0 0 0 1.4663 8.1868 -1.8708 H 0 0 0 0 0 0 0.4714 6.9108 -1.1789 H 0 0 0 0 0 0 2.2277 6.9406 -0.8890 H 0 0 0 0 0 0 1.3021 4.8002 -0.5508 H 0 0 0 0 0 0 1.7299 1.0781 -2.6602 H 0 0 0 0 0 0 2.0643 2.3126 -4.7908 H 0 0 0 0 0 0 2.0055 5.8738 -4.8400 H 0 0 0 0 0 0 1.1724 2.8226 0.6693 H 0 0 0 0 0 0 -0.8479 -0.6889 -0.2023 H 0 0 0 0 0 0 3.2433 -0.7591 0.4018 H 0 0 0 0 0 0 5.6591 3.7551 0.2572 H 0 0 0 0 0 0 4.6442 5.0016 0.9902 H 0 0 0 0 0 0 5.2405 3.6614 1.9763 H 0 0 0 0 0 0 1.9987 -2.7196 0.3110 H 0 0 0 0 0 0 0.2840 -2.6665 -0.0033 H 0 0 0 0 0 0 1.6854 -4.7215 -1.2674 H 0 0 0 0 0 0 0.2638 -4.3935 -2.2606 H 0 0 0 0 0 0 2.7661 -5.2639 -3.2237 H 0 0 0 0 0 0 1.5828 -4.4327 -4.2338 H 0 0 0 0 0 0 4.1292 -3.3552 -3.5107 H 0 0 0 0 0 0 2.7755 -2.4541 -4.2019 H 0 0 0 0 0 0 -2.9564 3.9189 -1.0079 H 0 0 0 0 0 0 -3.0935 3.7638 0.7518 H 0 0 0 0 0 0 -2.1813 5.1041 0.0482 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 10 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 37 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 40 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 19 41 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 1 0 0 0 21 26 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC00781597 > 21_S_26_20_23_22 > 25.6022 > 5.58065e-05 > 1 > 10_ANS_5_11_15_38 > 21_S_26_20_23_22 > 10_ANS_5_11_15_38 > 21_S_26_20_23_22 > ZINC00781597-208 $$$$ ZINC00793615 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.5772 2.2646 0.2583 C 0 0 0 0 0 0 -0.9778 1.6164 -0.9975 C 0 0 0 0 0 0 0.2284 0.8551 -0.6959 N 0 0 0 0 0 0 1.5042 1.2764 -0.5420 C 0 0 0 0 0 0 2.3643 0.2886 -0.2787 N 0 0 0 0 0 0 1.6103 -0.8599 -0.2448 N 0 0 0 0 0 0 0.3587 -0.4717 -0.4883 C 0 0 0 0 0 0 -1.0082 -1.5799 -0.5342 S 0 0 0 0 0 0 -0.7673 -2.3828 1.0930 C 0 0 1 0 0 0 0.2927 -2.6143 1.2023 H 0 0 0 0 0 0 -1.1701 -1.4260 2.2315 C 0 0 0 0 0 0 -1.4799 -3.7409 1.2132 C 0 0 0 0 0 0 -1.6672 -4.2301 2.3252 O 0 0 0 0 0 0 -1.8406 -4.3265 0.0577 N 0 0 0 0 0 0 -2.4932 -5.5664 -0.1811 C 0 0 0 0 0 0 -2.4788 -6.0557 -1.5038 C 0 0 0 0 0 0 -3.1130 -7.2708 -1.8294 C 0 0 0 0 0 0 -3.7833 -8.0199 -0.8340 C 0 0 0 0 0 0 -3.8062 -7.5228 0.4879 C 0 0 0 0 0 0 -3.1712 -6.3087 0.8145 C 0 0 0 0 0 0 -4.4676 -9.3100 -1.1390 C 0 0 0 0 0 0 -5.0813 -9.9686 -0.3013 O 0 0 0 0 0 0 -4.3955 -9.8321 -2.5698 C 0 0 0 0 0 0 1.9283 2.7164 -0.6525 C 0 0 0 0 0 0 2.8860 2.9441 -1.8389 C 0 0 0 0 0 0 3.3078 4.4194 -1.9516 C 0 0 0 0 0 0 3.9242 4.9244 -0.6370 C 0 0 0 0 0 0 2.9668 4.7102 0.5464 C 0 0 0 0 0 0 2.5459 3.2350 0.6617 C 0 0 0 0 0 0 -2.4762 2.8301 0.0113 H 0 0 0 0 0 0 -1.8554 1.5106 0.9956 H 0 0 0 0 0 0 -0.8746 2.9510 0.7318 H 0 0 0 0 0 0 -0.7451 2.3697 -1.7500 H 0 0 0 0 0 0 -1.7120 0.9579 -1.4619 H 0 0 0 0 0 0 -1.0045 -1.8794 3.2100 H 0 0 0 0 0 0 -0.5851 -0.5072 2.2049 H 0 0 0 0 0 0 -2.2248 -1.1573 2.1666 H 0 0 0 0 0 0 -1.5795 -3.7926 -0.7583 H 0 0 0 0 0 0 -1.9736 -5.5042 -2.2836 H 0 0 0 0 0 0 -3.0733 -7.6109 -2.8533 H 0 0 0 0 0 0 -4.3163 -8.0741 1.2661 H 0 0 0 0 0 0 -3.2263 -5.9676 1.8373 H 0 0 0 0 0 0 -3.3582 -9.9824 -2.8671 H 0 0 0 0 0 0 -4.9162 -10.7864 -2.6458 H 0 0 0 0 0 0 -4.8667 -9.1281 -3.2548 H 0 0 0 0 0 0 1.0445 3.3237 -0.8377 H 0 0 0 0 0 0 3.7733 2.3204 -1.7174 H 0 0 0 0 0 0 2.4116 2.6228 -2.7668 H 0 0 0 0 0 0 2.4422 5.0312 -2.2095 H 0 0 0 0 0 0 4.0226 4.5394 -2.7667 H 0 0 0 0 0 0 4.1768 5.9818 -0.7256 H 0 0 0 0 0 0 4.8624 4.4001 -0.4479 H 0 0 0 0 0 0 2.0827 5.3368 0.4214 H 0 0 0 0 0 0 3.4438 5.0330 1.4728 H 0 0 0 0 0 0 1.8341 3.1158 1.4794 H 0 0 0 0 0 0 3.4150 2.6287 0.9226 H 0 0 0 0 0 0 1 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 7 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 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 35 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 15 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 21 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 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 1 0 0 0 24 25 1 0 0 0 24 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 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC00793615 > 9_S_8_12_11_10 > 13.454 > 5.7717e-05 > 1 > 9_S_8_12_11_10 > 9_S_8_12_11_10 > ZINC00793615-209 $$$$ ZINC00794942 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.5600 4.7869 5.1652 C 0 0 0 0 0 0 -8.3384 3.9863 3.8988 C 0 0 0 0 0 0 -7.7003 4.5787 2.7913 C 0 0 0 0 0 0 -7.4950 3.8353 1.6131 C 0 0 0 0 0 0 -7.9227 2.4915 1.5267 C 0 0 0 0 0 0 -8.5797 1.9094 2.6368 C 0 0 0 0 0 0 -8.7833 2.6519 3.8162 C 0 0 0 0 0 0 -7.6473 1.7222 0.2782 C 0 0 0 0 0 0 -7.5589 2.2896 -0.8111 O 0 0 0 0 0 0 -7.4068 0.2675 0.4047 C 0 0 0 0 0 0 -7.9046 -0.6921 -0.3802 C 0 0 0 0 0 0 -7.3600 -1.9634 0.0231 C 0 0 0 0 0 0 -7.5940 -3.0491 -0.5041 O 0 0 0 0 0 0 -6.5369 -1.7360 1.0670 N 0 0 0 0 0 0 -6.4771 -0.3170 1.4399 C 0 0 1 0 0 0 -6.9250 -0.2050 2.4265 H 0 0 0 0 0 0 -5.0795 0.2966 1.4401 C 0 0 0 0 0 0 -4.1101 -0.0806 0.4891 C 0 0 0 0 0 0 -2.8325 0.5070 0.5117 C 0 0 0 0 0 0 -2.5054 1.4899 1.4789 C 0 0 0 0 0 0 -3.4801 1.8842 2.4243 C 0 0 0 0 0 0 -4.7601 1.2787 2.3989 C 0 0 0 0 0 0 -3.1182 2.8524 3.3379 O 0 0 0 0 0 0 -4.1345 3.4329 4.1419 C 0 0 0 0 0 0 -1.2729 2.1049 1.5558 O 0 0 0 0 0 0 -0.2905 1.7765 0.5856 C 0 0 0 0 0 0 -5.8097 -2.7796 1.7988 C 0 0 0 0 0 0 -5.8031 -2.5639 3.3213 C 0 0 0 0 0 0 -7.1308 -2.5637 3.8079 O 0 0 0 0 0 0 -8.7538 -0.5775 -1.4117 O 0 0 0 0 0 0 -9.5045 5.3283 5.1062 H 0 0 0 0 0 0 -8.5907 4.1362 6.0395 H 0 0 0 0 0 0 -7.7580 5.5108 5.3128 H 0 0 0 0 0 0 -7.3640 5.6048 2.8381 H 0 0 0 0 0 0 -6.9965 4.2986 0.7722 H 0 0 0 0 0 0 -8.9468 0.8939 2.5926 H 0 0 0 0 0 0 -9.2898 2.1942 4.6542 H 0 0 0 0 0 0 -4.3373 -0.8188 -0.2665 H 0 0 0 0 0 0 -2.1183 0.1882 -0.2312 H 0 0 0 0 0 0 -5.5194 1.5634 3.1114 H 0 0 0 0 0 0 -4.5511 2.7091 4.8431 H 0 0 0 0 0 0 -3.7082 4.2482 4.7260 H 0 0 0 0 0 0 -4.9371 3.8498 3.5323 H 0 0 0 0 0 0 -0.0135 0.7230 0.6395 H 0 0 0 0 0 0 0.6087 2.3630 0.7736 H 0 0 0 0 0 0 -0.6319 2.0117 -0.4234 H 0 0 0 0 0 0 -6.2386 -3.7599 1.5813 H 0 0 0 0 0 0 -4.7852 -2.8096 1.4274 H 0 0 0 0 0 0 -5.2517 -3.3741 3.8009 H 0 0 0 0 0 0 -5.2980 -1.6372 3.5978 H 0 0 0 0 0 0 -7.1125 -2.6037 4.7538 H 0 0 0 0 0 0 -8.8611 -1.4535 -1.7617 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 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 27 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 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 23 1 0 0 0 22 40 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 26 44 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00794942 > 15_S_14_10_17_16 > 40.1244 > 9.76094e-05 > 1 > 15_S_14_10_17_16 > 15_S_14_10_17_16 > ZINC00794942-210 $$$$ ZINC00794942 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.9320 6.5450 3.0824 C 0 0 0 0 0 0 -7.9184 5.1418 2.5124 C 0 0 0 0 0 0 -8.1582 4.9322 1.1405 C 0 0 0 0 0 0 -8.1365 3.6277 0.6106 C 0 0 0 0 0 0 -7.8858 2.5134 1.4435 C 0 0 0 0 0 0 -7.6323 2.7357 2.8191 C 0 0 0 0 0 0 -7.6507 4.0406 3.3487 C 0 0 0 0 0 0 -7.8459 1.1522 0.8317 C 0 0 0 0 0 0 -7.7048 0.9850 -0.3834 O 0 0 0 0 0 0 -7.9358 -0.0628 1.7808 C 0 0 1 0 0 0 -8.7755 -1.1324 1.1099 C 0 0 0 0 0 0 -7.8365 -2.1749 0.5069 C 0 0 0 0 0 0 -8.1591 -3.0630 -0.2839 O 0 0 0 0 0 0 -6.6163 -1.9372 1.0180 N 0 0 0 0 0 0 -6.6059 -0.8335 1.9901 C 0 0 1 0 0 0 -6.6753 -1.3072 2.9713 H 0 0 0 0 0 0 -5.3430 0.0327 2.0233 C 0 0 0 0 0 0 -4.6566 0.3783 0.8409 C 0 0 0 0 0 0 -3.5101 1.1897 0.8969 C 0 0 0 0 0 0 -3.0283 1.6734 2.1380 C 0 0 0 0 0 0 -3.7128 1.3343 3.3275 C 0 0 0 0 0 0 -4.8658 0.5133 3.2598 C 0 0 0 0 0 0 -3.2031 1.8348 4.5077 O 0 0 0 0 0 0 -3.9312 1.6230 5.7071 C 0 0 0 0 0 0 -1.9113 2.4731 2.2637 O 0 0 0 0 0 0 -1.2464 2.8971 1.0837 C 0 0 0 0 0 0 -5.4692 -2.8392 0.8364 C 0 0 0 0 0 0 -4.8833 -3.3417 2.1676 C 0 0 0 0 0 0 -5.9042 -3.9203 2.9574 O 0 0 0 0 0 0 -10.0088 -1.1624 1.1148 O 0 0 0 0 0 0 -8.5949 7.1930 2.5084 H 0 0 0 0 0 0 -8.2782 6.5419 4.1163 H 0 0 0 0 0 0 -6.9285 6.9704 3.0566 H 0 0 0 0 0 0 -8.3547 5.7697 0.4862 H 0 0 0 0 0 0 -8.3160 3.4859 -0.4465 H 0 0 0 0 0 0 -7.4001 1.9230 3.4891 H 0 0 0 0 0 0 -7.4495 4.1942 4.3993 H 0 0 0 0 0 0 -5.0136 0.0390 -0.1219 H 0 0 0 0 0 0 -3.0196 1.4332 -0.0326 H 0 0 0 0 0 0 -5.4007 0.2411 4.1560 H 0 0 0 0 0 0 -3.9835 0.5632 5.9593 H 0 0 0 0 0 0 -3.4249 2.1313 6.5276 H 0 0 0 0 0 0 -4.9404 2.0317 5.6391 H 0 0 0 0 0 0 -0.8385 2.0506 0.5299 H 0 0 0 0 0 0 -0.4129 3.5448 1.3550 H 0 0 0 0 0 0 -1.9107 3.4699 0.4350 H 0 0 0 0 0 0 -5.7602 -3.7047 0.2376 H 0 0 0 0 0 0 -4.6971 -2.3337 0.2573 H 0 0 0 0 0 0 -4.1146 -4.0902 1.9691 H 0 0 0 0 0 0 -4.3996 -2.5366 2.7222 H 0 0 0 0 0 0 -5.5079 -4.4421 3.6413 H 0 0 0 0 0 0 -8.3991 0.2150 2.7251 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 10 1 0 0 0 8 9 2 0 0 0 10 52 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 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 23 1 0 0 0 22 40 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 26 44 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00794942 > 10_S_11_8_15_52 > 15_R_14_17_10_16 > 31.76 > 6.57899e-05 > 1 > 10_S_11_8_15_52 > 15_R_14_17_10_16 > 10_S_11_8_15_52 > 15_R_14_17_10_16 > ZINC00794942-211 $$$$ ZINC00794942 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.5819 5.2685 4.6494 C 0 0 0 0 0 0 -7.7185 4.2440 3.5423 C 0 0 0 0 0 0 -7.2503 4.5407 2.2464 C 0 0 0 0 0 0 -7.3825 3.5934 1.2129 C 0 0 0 0 0 0 -7.9718 2.3382 1.4665 C 0 0 0 0 0 0 -8.4466 2.0479 2.7636 C 0 0 0 0 0 0 -8.3197 2.9950 3.7982 C 0 0 0 0 0 0 -8.1105 1.3585 0.3822 C 0 0 0 0 0 0 -8.9612 1.7525 -0.5810 O 0 0 0 0 0 0 -7.5214 0.1392 0.3891 C 0 0 0 0 0 0 -7.7400 -0.8960 -0.6160 C 0 0 0 0 0 0 -6.9911 -2.1448 -0.1584 C 0 0 0 0 0 0 -6.9392 -3.2164 -0.7647 O 0 0 0 0 0 0 -6.4037 -1.8406 1.0114 N 0 0 0 0 0 0 -6.5707 -0.4404 1.4224 C 0 0 1 0 0 0 -7.0729 -0.4143 2.3895 H 0 0 0 0 0 0 -5.2400 0.3082 1.4948 C 0 0 0 0 0 0 -4.2918 0.2074 0.4555 C 0 0 0 0 0 0 -3.0684 0.8947 0.5422 C 0 0 0 0 0 0 -2.7696 1.6974 1.6704 C 0 0 0 0 0 0 -3.7174 1.8085 2.7134 C 0 0 0 0 0 0 -4.9485 1.1129 2.6151 C 0 0 0 0 0 0 -3.3723 2.6009 3.7888 O 0 0 0 0 0 0 -4.3345 2.8139 4.8091 C 0 0 0 0 0 0 -1.5875 2.3930 1.8205 O 0 0 0 0 0 0 -0.6289 2.3339 0.7756 C 0 0 0 0 0 0 -5.6025 -2.7900 1.7947 C 0 0 0 0 0 0 -5.8211 -2.6679 3.3119 C 0 0 0 0 0 0 -7.1896 -2.8594 3.6123 O 0 0 0 0 0 0 -8.4075 -0.7927 -1.6500 O 0 0 0 0 0 0 -8.4032 5.9839 4.6022 H 0 0 0 0 0 0 -7.5961 4.7928 5.6303 H 0 0 0 0 0 0 -6.6434 5.8157 4.5545 H 0 0 0 0 0 0 -6.7921 5.4965 2.0363 H 0 0 0 0 0 0 -7.0273 3.8287 0.2200 H 0 0 0 0 0 0 -8.9236 1.1000 2.9656 H 0 0 0 0 0 0 -8.6941 2.7612 4.7843 H 0 0 0 0 0 0 -4.4898 -0.3977 -0.4172 H 0 0 0 0 0 0 -2.3712 0.7880 -0.2740 H 0 0 0 0 0 0 -5.6895 1.1892 3.3954 H 0 0 0 0 0 0 -4.5915 1.8835 5.3167 H 0 0 0 0 0 0 -3.9232 3.4939 5.5548 H 0 0 0 0 0 0 -5.2391 3.2717 4.4106 H 0 0 0 0 0 0 -0.2716 1.3153 0.6195 H 0 0 0 0 0 0 0.2315 2.9468 1.0437 H 0 0 0 0 0 0 -1.0330 2.7248 -0.1592 H 0 0 0 0 0 0 -5.8288 -3.8137 1.4890 H 0 0 0 0 0 0 -4.5495 -2.6309 1.5599 H 0 0 0 0 0 0 -5.2337 -3.4296 3.8270 H 0 0 0 0 0 0 -5.4830 -1.7030 3.6923 H 0 0 0 0 0 0 -7.2866 -2.9875 4.5456 H 0 0 0 0 0 0 -9.0230 1.0533 -1.2233 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 10 2 0 0 0 8 9 1 0 0 0 9 52 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 30 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 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 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 23 1 0 0 0 22 40 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 26 44 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC00794942 > 15_S_14_10_17_16 > 44.4568 > 0.000119072 > 1 > 15_S_14_10_17_16 > 15_S_14_10_17_16 > ZINC00794942-212 $$$$ ZINC00796309 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.1803 6.4888 2.5220 C 0 0 0 0 0 0 0.2903 5.2606 2.7352 C 0 0 0 0 0 0 0.6987 3.9392 1.5579 S 0 0 0 0 0 0 -0.5006 2.7321 2.0325 C 0 0 0 0 0 0 -1.3005 2.8504 3.0977 N 0 0 0 0 0 0 -2.0642 1.6921 3.0540 C 0 0 0 0 0 0 -1.7109 0.9219 2.0055 C 0 0 0 0 0 0 -0.6802 1.5836 1.3367 N 0 0 0 0 0 0 0.0432 1.1611 0.1402 C 0 0 0 0 0 0 -0.6117 1.6641 -1.1623 C 0 0 1 0 0 0 -0.5587 2.7542 -1.1850 H 0 0 0 0 0 0 0.0920 1.0937 -2.4062 C 0 0 0 0 0 0 -0.2052 1.9195 -3.5225 O 0 0 0 0 0 0 0.3213 1.5796 -4.7489 C 0 0 0 0 0 0 1.1689 0.4679 -4.9775 C 0 0 0 0 0 0 1.6627 0.1980 -6.2692 C 0 0 0 0 0 0 1.3201 1.0338 -7.3601 C 0 0 0 0 0 0 0.4778 2.1372 -7.1270 C 0 0 0 0 0 0 -0.0156 2.4068 -5.8366 C 0 0 0 0 0 0 1.7571 0.8438 -8.6525 O 0 0 0 0 0 0 2.6022 -0.2658 -8.9182 C 0 0 0 0 0 0 -1.9757 1.2779 -1.1805 O 0 0 0 0 0 0 -2.3733 -0.3441 1.6960 C 0 0 0 0 0 0 -2.0410 -1.0058 0.7071 O 0 0 0 0 0 0 -3.3557 -0.6976 2.5753 N 0 0 0 0 0 0 -3.7407 0.0554 3.6656 C 0 0 0 0 0 0 -4.6407 -0.3297 4.4177 O 0 0 0 0 0 0 -3.1023 1.2450 3.9042 N 0 0 0 0 0 0 -3.4918 2.0724 5.0494 C 0 0 0 0 0 0 -4.0771 -1.9664 2.3546 C 0 0 0 0 0 0 2.2329 6.2398 2.6582 H 0 0 0 0 0 0 1.0580 6.8923 1.5164 H 0 0 0 0 0 0 0.9298 7.2784 3.2306 H 0 0 0 0 0 0 -0.7589 5.5338 2.6149 H 0 0 0 0 0 0 0.4105 4.8846 3.7520 H 0 0 0 0 0 0 0.1307 0.0754 0.1389 H 0 0 0 0 0 0 1.0695 1.5248 0.2018 H 0 0 0 0 0 0 1.1718 1.1089 -2.2483 H 0 0 0 0 0 0 -0.2067 0.0584 -2.5800 H 0 0 0 0 0 0 1.4577 -0.1966 -4.1786 H 0 0 0 0 0 0 2.3046 -0.6595 -6.3967 H 0 0 0 0 0 0 0.2070 2.7836 -7.9486 H 0 0 0 0 0 0 -0.6618 3.2576 -5.6781 H 0 0 0 0 0 0 3.5353 -0.1995 -8.3572 H 0 0 0 0 0 0 2.1060 -1.2092 -8.6865 H 0 0 0 0 0 0 2.8556 -0.2789 -9.9782 H 0 0 0 0 0 0 -2.0281 0.3323 -1.1170 H 0 0 0 0 0 0 -4.5407 2.3614 4.9703 H 0 0 0 0 0 0 -3.3634 1.5194 5.9809 H 0 0 0 0 0 0 -2.9044 2.9873 5.1271 H 0 0 0 0 0 0 -3.9943 -2.6091 3.2326 H 0 0 0 0 0 0 -5.1374 -1.7717 2.1854 H 0 0 0 0 0 0 -3.7226 -2.5510 1.5046 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 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 22 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 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 20 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 43 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00796309 > 10_S_22_12_9_11 > -3.21954 > 3.61828e-05 > 1 > 10_S_22_12_9_11 > 10_S_22_12_9_11 > ZINC00796309-213 $$$$ ZINC00803728 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.8540 4.2321 6.9231 C 0 0 0 0 0 0 -4.5295 4.0152 5.5687 C 0 0 0 0 0 0 -3.9101 2.9046 4.9364 O 0 0 0 0 0 0 -4.5026 2.5220 3.6994 C 0 0 1 0 0 0 -4.9253 3.3944 3.1972 H 0 0 0 0 0 0 -3.3731 1.9739 2.8008 C 0 0 0 0 0 0 -3.8990 1.1576 1.6211 C 0 0 0 0 0 0 -5.0839 0.5233 1.7079 C 0 0 0 0 0 0 -5.8896 0.5865 2.9115 C 0 0 0 0 0 0 -5.6373 1.5117 3.8636 C 0 0 0 0 0 0 -6.2839 1.6204 5.0767 O 0 0 0 0 0 0 -7.3589 0.7398 5.3851 C 0 0 0 0 0 0 -6.8030 -0.5829 5.9340 C 0 0 0 0 0 0 -8.2143 1.4621 6.4301 C 0 0 0 0 0 0 -3.0060 1.0477 0.3871 C 0 0 1 0 0 0 -3.4587 0.3676 -0.3366 H 0 0 0 0 0 0 -2.8252 2.4045 -0.2872 C 0 0 0 0 0 0 -1.6266 3.0234 -0.3503 C 0 0 0 0 0 0 -1.5066 4.3115 -0.9845 C 0 0 0 0 0 0 -2.5945 4.8775 -1.5293 C 0 0 0 0 0 0 -3.8264 4.2611 -1.5112 O 0 0 0 0 0 0 -4.0231 3.0268 -0.9310 C 0 0 0 0 0 0 -5.1245 2.4792 -0.9620 O 0 0 0 0 0 0 -2.6080 6.2243 -2.2191 C 0 0 0 0 0 0 -0.4876 2.4542 0.1720 O 0 0 0 0 0 0 -0.5116 1.1727 0.6683 C 0 0 0 0 0 0 -1.6591 0.4667 0.7816 C 0 0 0 0 0 0 -1.6722 -0.8769 1.2680 C 0 0 0 0 0 0 -1.6553 -1.9704 1.6489 N 0 0 0 0 0 0 0.7491 0.7291 1.0156 N 0 0 0 0 0 0 -3.9705 3.3530 7.5572 H 0 0 0 0 0 0 -2.7872 4.4193 6.8018 H 0 0 0 0 0 0 -4.2895 5.0837 7.4455 H 0 0 0 0 0 0 -4.4147 4.9052 4.9484 H 0 0 0 0 0 0 -5.5980 3.8554 5.7115 H 0 0 0 0 0 0 -2.7209 1.3261 3.3875 H 0 0 0 0 0 0 -2.7587 2.8054 2.4567 H 0 0 0 0 0 0 -5.4460 -0.0549 0.8694 H 0 0 0 0 0 0 -6.6602 -0.1577 3.0293 H 0 0 0 0 0 0 -7.9999 0.5630 4.5211 H 0 0 0 0 0 0 -7.6080 -1.2612 6.2165 H 0 0 0 0 0 0 -6.1832 -1.0951 5.1988 H 0 0 0 0 0 0 -6.1852 -0.4095 6.8155 H 0 0 0 0 0 0 -8.5952 2.4034 6.0336 H 0 0 0 0 0 0 -9.0695 0.8561 6.7294 H 0 0 0 0 0 0 -7.6332 1.6908 7.3238 H 0 0 0 0 0 0 -0.5509 4.8149 -1.0131 H 0 0 0 0 0 0 -3.6138 6.4778 -2.5562 H 0 0 0 0 0 0 -2.2700 7.0051 -1.5373 H 0 0 0 0 0 0 -1.9494 6.2137 -3.0879 H 0 0 0 0 0 0 0.9208 -0.1703 1.4473 H 0 0 0 0 0 0 1.5536 1.3368 0.9430 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 1 0 0 0 4 10 1 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 15 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 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 40 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 27 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 25 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 3 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00803728 > 4_S_3_10_6_5 > 15_R_17_27_7_16 > 18.2644 > 0.000148578 > 1 > 4_S_3_10_6_5 > 15_R_17_27_7_16 > 4_S_3_10_6_5 > 15_R_17_27_7_16 > ZINC00803728-214 $$$$ ZINC00808809 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -5.4051 -1.0835 3.4070 C 0 0 0 0 0 0 -4.0206 -0.4325 3.4598 C 0 0 0 0 0 0 -3.7785 0.2471 2.2399 O 0 0 0 0 0 0 -2.6091 0.8778 2.0662 C 0 0 0 0 0 0 -1.6982 0.9267 2.8936 O 0 0 0 0 0 0 -2.5158 1.5485 0.6932 C 0 0 0 0 0 0 -1.1277 2.1170 0.4035 C 0 0 0 0 0 0 0.0292 1.4468 0.1431 C 0 0 0 0 0 0 1.3418 2.1900 -0.1160 C 0 0 2 0 0 0 2.0087 1.8763 0.6879 H 0 0 0 0 0 0 1.1670 3.6866 0.0617 C 0 0 0 0 0 0 -0.0346 4.2439 0.3229 C 0 0 0 0 0 0 -1.1760 3.4928 0.4433 O 0 0 0 0 0 0 -0.2831 5.5921 0.4964 N 0 0 0 0 0 0 2.3509 4.4822 -0.0385 C 0 0 0 0 0 0 3.2744 5.1813 -0.0999 N 0 0 0 0 0 0 2.0010 1.8671 -1.4615 C 0 0 0 0 0 0 1.2050 1.7725 -2.6261 C 0 0 0 0 0 0 1.7910 1.4830 -3.8708 C 0 0 0 0 0 0 3.1807 1.2944 -3.9614 C 0 0 0 0 0 0 3.9835 1.4037 -2.8106 C 0 0 0 0 0 0 3.4045 1.6978 -1.5506 C 0 0 0 0 0 0 4.1398 1.8387 -0.3930 O 0 0 0 0 0 0 5.5542 1.9029 -0.4953 C 0 0 0 0 0 0 0.1434 -0.0400 0.1012 C 0 0 0 0 0 0 1.1667 -0.6486 0.4174 O 0 0 0 0 0 0 -0.9727 -0.6546 -0.3419 O 0 0 0 0 0 0 -1.0096 -2.0676 -0.4822 C 0 0 0 0 0 0 -0.5072 -2.4835 -1.8706 C 0 0 0 0 0 0 -5.6187 -1.6147 4.3345 H 0 0 0 0 0 0 -6.1845 -0.3350 3.2628 H 0 0 0 0 0 0 -5.4701 -1.8000 2.5881 H 0 0 0 0 0 0 -3.2534 -1.1917 3.6198 H 0 0 0 0 0 0 -3.9654 0.2704 4.2925 H 0 0 0 0 0 0 -3.2391 2.3632 0.6710 H 0 0 0 0 0 0 -2.8193 0.8515 -0.0861 H 0 0 0 0 0 0 0.4461 6.2942 0.4839 H 0 0 0 0 0 0 -1.2063 5.9254 0.7372 H 0 0 0 0 0 0 0.1364 1.9218 -2.5708 H 0 0 0 0 0 0 1.1751 1.4073 -4.7554 H 0 0 0 0 0 0 3.6346 1.0711 -4.9158 H 0 0 0 0 0 0 5.0466 1.2573 -2.9216 H 0 0 0 0 0 0 5.9722 0.9532 -0.8311 H 0 0 0 0 0 0 5.8702 2.6993 -1.1707 H 0 0 0 0 0 0 5.9747 2.1188 0.4867 H 0 0 0 0 0 0 -0.4318 -2.5581 0.3031 H 0 0 0 0 0 0 -2.0421 -2.3934 -0.3556 H 0 0 0 0 0 0 -1.1017 -2.0209 -2.6584 H 0 0 0 0 0 0 0.5328 -2.1889 -2.0170 H 0 0 0 0 0 0 -0.5660 -3.5645 -1.9957 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 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 14 37 1 0 0 0 14 38 1 0 0 0 15 16 3 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 43 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 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 29 50 1 0 0 0 M END > ZINC00808809 > 9_S_8_11_17_10 > 24.0942 > 0.000127448 > 1 > 9_S_8_11_17_10 > 9_S_8_11_17_10 > ZINC00808809-215 $$$$ ZINC00808810 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 6.8250 4.8176 6.0237 C 0 0 0 0 0 0 6.4073 4.0900 4.7435 C 0 0 0 0 0 0 5.4496 4.8749 4.0548 O 0 0 0 0 0 0 4.8622 4.3743 2.9590 C 0 0 0 0 0 0 5.0921 3.2659 2.4719 O 0 0 0 0 0 0 3.8376 5.3442 2.3623 C 0 0 0 0 0 0 2.9494 4.6699 1.3215 C 0 0 0 0 0 0 1.8062 3.9547 1.5143 C 0 0 0 0 0 0 1.0467 3.3401 0.3360 C 0 0 1 0 0 0 0.0409 3.7595 0.3786 H 0 0 0 0 0 0 1.6263 3.8007 -0.9881 C 0 0 0 0 0 0 2.7494 4.5457 -1.0597 C 0 0 0 0 0 0 3.4370 4.9353 0.0609 O 0 0 0 0 0 0 3.3468 5.0051 -2.2179 N 0 0 0 0 0 0 0.9043 3.4251 -2.1638 C 0 0 0 0 0 0 0.3583 3.1614 -3.1525 N 0 0 0 0 0 0 0.9564 1.8118 0.3857 C 0 0 0 0 0 0 2.0848 1.0560 0.7801 C 0 0 0 0 0 0 2.0245 -0.3479 0.8226 C 0 0 0 0 0 0 0.8366 -1.0075 0.4632 C 0 0 0 0 0 0 -0.2866 -0.2643 0.0543 C 0 0 0 0 0 0 -0.2372 1.1515 0.0044 C 0 0 0 0 0 0 -1.2962 1.9326 -0.4064 O 0 0 0 0 0 0 -2.4000 1.2959 -1.0318 C 0 0 0 0 0 0 1.1715 3.7133 2.8458 C 0 0 0 0 0 0 -0.0369 3.5236 2.9933 O 0 0 0 0 0 0 2.0343 3.7244 3.8742 O 0 0 0 0 0 0 1.5717 3.4707 5.1885 C 0 0 0 0 0 0 2.7621 3.5390 6.1489 C 0 0 0 0 0 0 7.5639 4.2368 6.5757 H 0 0 0 0 0 0 7.2644 5.7891 5.7964 H 0 0 0 0 0 0 5.9688 4.9796 6.6787 H 0 0 0 0 0 0 5.9835 3.1150 4.9896 H 0 0 0 0 0 0 7.2735 3.9193 4.1026 H 0 0 0 0 0 0 4.3773 6.1654 1.8916 H 0 0 0 0 0 0 3.2324 5.7809 3.1560 H 0 0 0 0 0 0 3.0251 4.7460 -3.1421 H 0 0 0 0 0 0 4.2350 5.4865 -2.1858 H 0 0 0 0 0 0 3.0080 1.5488 1.0534 H 0 0 0 0 0 0 2.8903 -0.9167 1.1299 H 0 0 0 0 0 0 0.7868 -2.0859 0.4961 H 0 0 0 0 0 0 -1.1787 -0.8066 -0.2174 H 0 0 0 0 0 0 -2.0839 0.6974 -1.8875 H 0 0 0 0 0 0 -2.9464 0.6661 -0.3289 H 0 0 0 0 0 0 -3.0904 2.0550 -1.3991 H 0 0 0 0 0 0 0.8172 4.2079 5.4666 H 0 0 0 0 0 0 1.1042 2.4858 5.2337 H 0 0 0 0 0 0 2.4452 3.3477 7.1740 H 0 0 0 0 0 0 3.5172 2.7975 5.8868 H 0 0 0 0 0 0 3.2328 4.5219 6.1200 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 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 14 37 1 0 0 0 14 38 1 0 0 0 15 16 3 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 43 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 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 29 50 1 0 0 0 M END > ZINC00808810 > 9_R_8_11_17_10 > 22.8986 > 7.56698e-05 > 1 > 9_R_8_11_17_10 > 9_R_8_11_17_10 > ZINC00808810-216 $$$$ ZINC00818623 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.7054 4.2319 1.1447 C 0 0 0 0 0 0 3.6312 3.1681 0.9121 C 0 0 0 0 0 0 2.3805 3.8230 0.7612 O 0 0 0 0 0 0 1.2596 3.0526 0.5372 C 0 0 0 0 0 0 1.2688 1.6420 0.4519 C 0 0 0 0 0 0 0.0712 0.9453 0.2222 C 0 0 0 0 0 0 -1.1446 1.6417 0.0762 C 0 0 0 0 0 0 -2.3189 0.9037 -0.1475 C 0 0 0 0 0 0 -3.5488 1.5602 -0.2898 C 0 0 0 0 0 0 -3.6219 2.9699 -0.2134 C 0 0 0 0 0 0 -2.4395 3.7301 0.0021 C 0 0 0 0 0 0 -1.1860 3.0594 0.1551 C 0 0 0 0 0 0 0.0386 3.7393 0.3880 C 0 0 0 0 0 0 -2.5826 5.2648 0.0802 C 0 0 2 0 0 0 -1.6212 5.7556 0.1678 H 0 0 0 0 0 0 -3.3424 5.7012 1.3252 C 0 0 0 0 0 0 -4.4070 6.5355 1.2736 C 0 0 0 0 0 0 -4.8889 7.0384 0.0893 O 0 0 0 0 0 0 -4.2730 6.7217 -1.0983 C 0 0 0 0 0 0 -3.1930 5.9115 -1.1617 C 0 0 0 0 0 0 -2.5366 5.6832 -2.4701 C 0 0 0 0 0 0 -1.4391 5.1428 -2.5985 O 0 0 0 0 0 0 -3.2604 6.1776 -3.7273 C 0 0 0 0 0 0 -3.9947 7.5242 -3.5145 C 0 0 0 0 0 0 -4.9305 7.4053 -2.2882 C 0 0 0 0 0 0 -2.9881 8.6785 -3.3052 C 0 0 0 0 0 0 -4.8342 7.8401 -4.7665 C 0 0 0 0 0 0 -5.1415 6.9787 2.3571 N 0 0 0 0 0 0 -2.8644 5.1846 2.5681 C 0 0 0 0 0 0 -2.5052 4.8083 3.6038 N 0 0 0 0 0 0 -4.8100 3.6609 -0.3367 O 0 0 0 0 0 0 -6.0217 2.9433 -0.5034 C 0 0 0 0 0 0 -7.1553 3.9668 -0.5833 C 0 0 0 0 0 0 4.7572 4.9228 0.3030 H 0 0 0 0 0 0 4.4899 4.8125 2.0419 H 0 0 0 0 0 0 5.6877 3.7758 1.2667 H 0 0 0 0 0 0 3.6028 2.4836 1.7613 H 0 0 0 0 0 0 3.8713 2.5942 0.0156 H 0 0 0 0 0 0 2.1780 1.0716 0.5591 H 0 0 0 0 0 0 0.0924 -0.1327 0.1601 H 0 0 0 0 0 0 -2.2833 -0.1741 -0.2075 H 0 0 0 0 0 0 -4.4245 0.9527 -0.4556 H 0 0 0 0 0 0 0.1051 4.8095 0.4607 H 0 0 0 0 0 0 -2.5376 6.2606 -4.5393 H 0 0 0 0 0 0 -3.9702 5.4034 -4.0186 H 0 0 0 0 0 0 -5.8089 6.8099 -2.5415 H 0 0 0 0 0 0 -5.3030 8.3852 -1.9857 H 0 0 0 0 0 0 -2.3013 8.7629 -4.1485 H 0 0 0 0 0 0 -3.4986 9.6373 -3.2062 H 0 0 0 0 0 0 -2.3828 8.5466 -2.4078 H 0 0 0 0 0 0 -5.5620 7.0538 -4.9710 H 0 0 0 0 0 0 -5.3868 8.7736 -4.6516 H 0 0 0 0 0 0 -4.2057 7.9389 -5.6526 H 0 0 0 0 0 0 -4.9650 6.6745 3.3064 H 0 0 0 0 0 0 -5.9476 7.5751 2.2312 H 0 0 0 0 0 0 -5.9939 2.3509 -1.4191 H 0 0 0 0 0 0 -6.1884 2.2715 0.3401 H 0 0 0 0 0 0 -7.0112 4.6418 -1.4270 H 0 0 0 0 0 0 -8.1202 3.4749 -0.7051 H 0 0 0 0 0 0 -7.1963 4.5717 0.3230 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 13 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 12 2 0 0 0 7 8 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 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 28 1 0 0 0 18 19 1 0 0 0 19 25 1 0 0 0 19 20 2 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 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 3 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 33 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC00818623 > 14_R_20_16_11_15 > 41.2571 > 4.07756e-05 > 1 > 14_R_20_16_11_15 > 14_R_20_16_11_15 > ZINC00818623-217 $$$$ ZINC00818765 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.5993 4.6556 -3.2824 C 0 0 0 0 0 0 -3.6079 5.2789 -1.8679 C 0 0 0 0 0 0 -2.3389 4.8580 -1.0911 C 0 0 0 0 0 0 -2.4040 3.4237 -0.5890 C 0 0 0 0 0 0 -3.5370 2.7204 -0.3829 C 0 0 0 0 0 0 -3.5200 1.2792 0.1138 C 0 0 1 0 0 0 -4.1040 0.7148 -0.6145 H 0 0 0 0 0 0 -2.0890 0.7226 0.0745 C 0 0 0 0 0 0 -1.0198 1.5358 -0.1518 C 0 0 0 0 0 0 -1.1582 2.8801 -0.3999 O 0 0 0 0 0 0 0.3102 1.1623 -0.1875 N 0 0 0 0 0 0 -1.9260 -0.7515 0.2990 C 0 0 0 0 0 0 -0.8536 -1.3014 0.5735 O 0 0 0 0 0 0 -3.0783 -1.4300 0.1752 O 0 0 0 0 0 0 -3.1035 -2.8271 0.3978 C 0 0 0 0 0 0 -4.1473 1.1610 1.5079 C 0 0 0 0 0 0 -3.5510 1.8306 2.6000 C 0 0 0 0 0 0 -4.1244 1.7558 3.8831 C 0 0 0 0 0 0 -5.2998 1.0090 4.0842 C 0 0 0 0 0 0 -5.8985 0.3362 3.0026 C 0 0 0 0 0 0 -5.3281 0.4091 1.7126 C 0 0 0 0 0 0 -5.8883 -0.2609 0.6571 O 0 0 0 0 0 0 -7.2639 0.0171 0.4404 C 0 0 0 0 0 0 -7.6065 -0.1816 -1.0370 C 0 0 0 0 0 0 -6.8159 -0.6795 -1.8423 O 0 0 0 0 0 0 -8.8506 0.2245 -1.3298 O 0 0 0 0 0 0 -9.3032 0.1294 -2.6681 C 0 0 0 0 0 0 -4.8461 3.3461 -0.6976 C 0 0 0 0 0 0 -5.9206 2.7466 -0.6720 O 0 0 0 0 0 0 -4.8587 4.8334 -1.0718 C 0 0 0 0 0 0 -3.6282 6.8116 -2.0178 C 0 0 0 0 0 0 -4.4977 4.9242 -3.8397 H 0 0 0 0 0 0 -2.7427 5.0009 -3.8628 H 0 0 0 0 0 0 -3.5480 3.5665 -3.2586 H 0 0 0 0 0 0 -1.4464 4.9882 -1.7052 H 0 0 0 0 0 0 -2.2030 5.4937 -0.2150 H 0 0 0 0 0 0 0.5714 0.2214 0.0919 H 0 0 0 0 0 0 1.0546 1.8422 -0.2280 H 0 0 0 0 0 0 -2.4468 -3.3444 -0.3027 H 0 0 0 0 0 0 -2.7867 -3.0632 1.4144 H 0 0 0 0 0 0 -4.1168 -3.2039 0.2596 H 0 0 0 0 0 0 -2.6483 2.4063 2.4540 H 0 0 0 0 0 0 -3.6611 2.2699 4.7128 H 0 0 0 0 0 0 -5.7392 0.9464 5.0689 H 0 0 0 0 0 0 -6.7911 -0.2477 3.1697 H 0 0 0 0 0 0 -7.8781 -0.6473 1.0477 H 0 0 0 0 0 0 -7.4996 1.0451 0.7196 H 0 0 0 0 0 0 -9.2905 -0.9063 -3.0103 H 0 0 0 0 0 0 -10.3247 0.5016 -2.7432 H 0 0 0 0 0 0 -8.6738 0.7229 -3.3327 H 0 0 0 0 0 0 -5.7655 5.0441 -1.6393 H 0 0 0 0 0 0 -4.9340 5.3996 -0.1435 H 0 0 0 0 0 0 -3.6406 7.3101 -1.0476 H 0 0 0 0 0 0 -2.7510 7.1712 -2.5574 H 0 0 0 0 0 0 -4.5097 7.1465 -2.5663 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 30 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 16 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 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 15 39 1 0 0 0 15 40 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 18 43 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 1 0 0 0 22 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 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00818765 > 6_S_8_5_16_7 > 38.0771 > 5.74627e-05 > 1 > 6_S_8_5_16_7 > 6_S_8_5_16_7 > ZINC00818765-218 $$$$ ZINC00818767 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.2761 0.9426 -0.3746 C 0 0 0 0 0 0 -2.3459 0.8330 1.1508 C 0 0 0 0 0 0 -3.5719 0.2270 1.5182 O 0 0 0 0 0 0 -3.8490 0.0555 2.8205 C 0 0 0 0 0 0 -3.0950 0.3507 3.7512 O 0 0 0 0 0 0 -5.2228 -0.5795 3.0413 C 0 0 0 0 0 0 -5.5232 -0.6061 4.4291 O 0 0 0 0 0 0 -6.8548 -0.4845 4.7251 C 0 0 0 0 0 0 -7.7997 -1.3823 4.1819 C 0 0 0 0 0 0 -9.1635 -1.2635 4.5091 C 0 0 0 0 0 0 -9.5897 -0.2480 5.3848 C 0 0 0 0 0 0 -8.6517 0.6482 5.9303 C 0 0 0 0 0 0 -7.2811 0.5383 5.6046 C 0 0 0 0 0 0 -6.2813 1.5439 6.1880 C 0 0 1 0 0 0 -5.2762 1.3418 5.8153 H 0 0 0 0 0 0 -6.6009 2.9661 5.7407 C 0 0 0 0 0 0 -7.0106 3.9157 6.6073 C 0 0 0 0 0 0 -7.3964 5.3372 6.2312 C 0 0 0 0 0 0 -7.7880 5.4693 4.7415 C 0 0 0 0 0 0 -6.7174 4.7609 3.8761 C 0 0 0 0 0 0 -6.4298 3.3163 4.3070 C 0 0 0 0 0 0 -6.0387 2.5273 3.4475 O 0 0 0 0 0 0 -9.1887 4.8613 4.4989 C 0 0 0 0 0 0 -7.8374 6.9602 4.3587 C 0 0 0 0 0 0 -7.1453 3.6743 7.9514 O 0 0 0 0 0 0 -6.6715 2.5038 8.4927 C 0 0 0 0 0 0 -6.2273 1.4725 7.7214 C 0 0 0 0 0 0 -5.6715 0.2171 8.3253 C 0 0 0 0 0 0 -5.8114 -0.1092 9.5093 O 0 0 0 0 0 0 -4.9982 -0.5356 7.4403 O 0 0 0 0 0 0 -4.4486 -1.7763 7.8412 C 0 0 0 0 0 0 -6.7019 2.5508 9.8735 N 0 0 0 0 0 0 -2.3336 -0.0410 -0.8411 H 0 0 0 0 0 0 -1.3414 1.4079 -0.6871 H 0 0 0 0 0 0 -3.0969 1.5474 -0.7606 H 0 0 0 0 0 0 -1.5114 0.2384 1.5256 H 0 0 0 0 0 0 -2.2728 1.8235 1.6028 H 0 0 0 0 0 0 -5.9666 -0.0004 2.4919 H 0 0 0 0 0 0 -5.2239 -1.5936 2.6427 H 0 0 0 0 0 0 -7.4783 -2.1730 3.5209 H 0 0 0 0 0 0 -9.8809 -1.9550 4.0924 H 0 0 0 0 0 0 -10.6357 -0.1568 5.6397 H 0 0 0 0 0 0 -8.9875 1.4259 6.6013 H 0 0 0 0 0 0 -8.2070 5.6766 6.8780 H 0 0 0 0 0 0 -6.5376 5.9712 6.4563 H 0 0 0 0 0 0 -7.0173 4.7587 2.8280 H 0 0 0 0 0 0 -5.7746 5.3054 3.9280 H 0 0 0 0 0 0 -9.9523 5.3799 5.0800 H 0 0 0 0 0 0 -9.4756 4.9342 3.4490 H 0 0 0 0 0 0 -9.2411 3.8071 4.7738 H 0 0 0 0 0 0 -6.8713 7.4449 4.5056 H 0 0 0 0 0 0 -8.1120 7.0937 3.3115 H 0 0 0 0 0 0 -8.5683 7.5025 4.9602 H 0 0 0 0 0 0 -3.9476 -2.2474 6.9957 H 0 0 0 0 0 0 -3.7181 -1.6384 8.6392 H 0 0 0 0 0 0 -5.2300 -2.4502 8.1942 H 0 0 0 0 0 0 -6.4933 1.7103 10.4041 H 0 0 0 0 0 0 -7.1770 3.2890 10.3708 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 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 40 1 0 0 0 10 11 1 0 0 0 10 41 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 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 16 1 0 0 0 16 21 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 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC00818767 > 14_S_27_16_13_15 > 38.1874 > 0.000107607 > 1 > 14_S_27_16_13_15 > 14_S_27_16_13_15 > ZINC00818767-219 $$$$ ZINC00818768 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 1.1219 2.8199 -3.5595 C 0 0 0 0 0 0 -0.0526 2.4474 -2.6509 C 0 0 0 0 0 0 0.4304 1.7040 -1.5467 O 0 0 0 0 0 0 -0.4394 1.2906 -0.6104 C 0 0 0 0 0 0 -1.6580 1.4775 -0.6450 O 0 0 0 0 0 0 0.2514 0.5291 0.5225 C 0 0 0 0 0 0 -0.6828 0.2344 1.5506 O 0 0 0 0 0 0 -0.1493 0.1323 2.8093 C 0 0 0 0 0 0 0.9864 -0.6701 3.0603 C 0 0 0 0 0 0 1.5120 -0.7732 4.3621 C 0 0 0 0 0 0 0.9039 -0.0770 5.4227 C 0 0 0 0 0 0 -0.2296 0.7210 5.1796 C 0 0 0 0 0 0 -0.7634 0.8299 3.8758 C 0 0 0 0 0 0 -1.9854 1.7221 3.6300 C 0 0 2 0 0 0 -2.2858 1.6663 2.5826 H 0 0 0 0 0 0 -1.6707 3.1904 3.8949 C 0 0 0 0 0 0 -2.2793 3.8883 4.8761 C 0 0 0 0 0 0 -2.0331 5.3548 5.1955 C 0 0 0 0 0 0 -1.4603 6.1405 3.9938 C 0 0 0 0 0 0 -0.3071 5.3239 3.3623 C 0 0 0 0 0 0 -0.6980 3.8830 3.0107 C 0 0 0 0 0 0 -0.1771 3.3715 2.0204 O 0 0 0 0 0 0 -2.5736 6.4210 2.9586 C 0 0 0 0 0 0 -0.9084 7.4918 4.4850 C 0 0 0 0 0 0 -3.2420 3.3353 5.6822 O 0 0 0 0 0 0 -3.7351 2.0803 5.4195 C 0 0 0 0 0 0 -3.2004 1.2779 4.4538 C 0 0 0 0 0 0 -3.7285 -0.0796 4.0955 C 0 0 0 0 0 0 -3.5278 -0.6249 3.0095 O 0 0 0 0 0 0 -4.4578 -0.6649 5.0723 O 0 0 0 0 0 0 -4.9827 -1.9637 4.8552 C 0 0 0 0 0 0 -4.8167 1.8104 6.2366 N 0 0 0 0 0 0 0.7789 3.3951 -4.4193 H 0 0 0 0 0 0 1.8544 3.4234 -3.0230 H 0 0 0 0 0 0 1.6269 1.9285 -3.9319 H 0 0 0 0 0 0 -0.7851 1.8568 -3.2034 H 0 0 0 0 0 0 -0.5563 3.3487 -2.2980 H 0 0 0 0 0 0 0.6777 -0.3946 0.1318 H 0 0 0 0 0 0 1.0670 1.1436 0.9065 H 0 0 0 0 0 0 1.4519 -1.2204 2.2567 H 0 0 0 0 0 0 2.3788 -1.3907 4.5462 H 0 0 0 0 0 0 1.3051 -0.1562 6.4226 H 0 0 0 0 0 0 -0.6912 1.2533 5.9988 H 0 0 0 0 0 0 -2.9588 5.8100 5.5511 H 0 0 0 0 0 0 -1.3356 5.3835 6.0338 H 0 0 0 0 0 0 0.0582 5.8167 2.4609 H 0 0 0 0 0 0 0.5360 5.2707 4.0510 H 0 0 0 0 0 0 -3.3692 7.0319 3.3870 H 0 0 0 0 0 0 -2.1836 6.9575 2.0926 H 0 0 0 0 0 0 -3.0394 5.5071 2.5881 H 0 0 0 0 0 0 -0.1113 7.3579 5.2175 H 0 0 0 0 0 0 -0.4974 8.0770 3.6612 H 0 0 0 0 0 0 -1.6869 8.0929 4.9568 H 0 0 0 0 0 0 -5.6618 -1.9703 4.0016 H 0 0 0 0 0 0 -4.1809 -2.6790 4.6664 H 0 0 0 0 0 0 -5.5354 -2.2950 5.7340 H 0 0 0 0 0 0 -5.0591 2.4221 7.0022 H 0 0 0 0 0 0 -5.1992 0.8734 6.2725 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 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 40 1 0 0 0 10 11 1 0 0 0 10 41 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 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 16 1 0 0 0 16 21 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 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC00818768 > 14_R_27_16_13_15 > 40.4115 > 8.12816e-05 > 1 > 14_R_27_16_13_15 > 14_R_27_16_13_15 > ZINC00818768-220 $$$$ ZINC00823007 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 1.4313 -2.5271 -5.5969 C 0 0 0 0 0 0 1.9881 -1.6146 -4.4984 C 0 0 0 0 0 0 1.0044 -1.4374 -3.3294 C 0 0 0 0 0 0 1.5522 -0.5484 -2.2162 C 0 0 0 0 0 0 1.7706 0.7952 -2.2320 C 0 0 0 0 0 0 2.3575 1.5253 -1.0215 C 0 0 2 0 0 0 3.3102 1.9290 -1.3656 H 0 0 0 0 0 0 2.7095 0.5506 0.0865 C 0 0 0 0 0 0 2.4507 -0.7708 -0.0091 C 0 0 0 0 0 0 1.8488 -1.3177 -1.1134 O 0 0 0 0 0 0 2.7387 -1.7255 0.9474 N 0 0 0 0 0 0 3.3599 1.1007 1.2341 C 0 0 0 0 0 0 3.8999 1.4904 2.1830 N 0 0 0 0 0 0 1.4892 2.6745 -0.5003 C 0 0 0 0 0 0 0.1063 2.4700 -0.3097 C 0 0 0 0 0 0 -0.7138 3.5107 0.1591 C 0 0 0 0 0 0 -0.1646 4.7845 0.4389 C 0 0 0 0 0 0 1.2218 4.9881 0.2572 C 0 0 0 0 0 0 2.0602 3.9292 -0.1828 C 0 0 0 0 0 0 3.4202 4.0795 -0.3336 O 0 0 0 0 0 0 4.1130 4.6526 0.7684 C 0 0 0 0 0 0 1.7339 6.2357 0.5032 O 0 0 0 0 0 0 1.8754 7.0124 -0.6743 C 0 0 0 0 0 0 -0.9094 5.8618 0.8739 O 0 0 0 0 0 0 -2.2952 5.6722 1.1137 C 0 0 0 0 0 0 1.4942 1.6713 -3.4058 C 0 0 0 0 0 0 2.1866 2.6475 -3.6972 O 0 0 0 0 0 0 0.4132 1.3015 -4.1125 O 0 0 0 0 0 0 0.0463 2.0348 -5.2676 C 0 0 0 0 0 0 -1.1292 1.3297 -5.9484 C 0 0 0 0 0 0 1.2106 -3.5226 -5.2104 H 0 0 0 0 0 0 0.5124 -2.1196 -6.0198 H 0 0 0 0 0 0 2.1490 -2.6392 -6.4102 H 0 0 0 0 0 0 2.2370 -0.6483 -4.9370 H 0 0 0 0 0 0 2.9251 -2.0297 -4.1242 H 0 0 0 0 0 0 0.7874 -2.4181 -2.9034 H 0 0 0 0 0 0 0.0406 -1.0651 -3.6746 H 0 0 0 0 0 0 3.1900 -1.5119 1.8281 H 0 0 0 0 0 0 2.5202 -2.7005 0.7936 H 0 0 0 0 0 0 -0.3363 1.5082 -0.5259 H 0 0 0 0 0 0 -1.7660 3.3088 0.2847 H 0 0 0 0 0 0 4.2145 5.7311 0.6497 H 0 0 0 0 0 0 3.6246 4.4467 1.7227 H 0 0 0 0 0 0 5.1176 4.2330 0.8177 H 0 0 0 0 0 0 0.9122 7.1607 -1.1648 H 0 0 0 0 0 0 2.2772 7.9927 -0.4193 H 0 0 0 0 0 0 2.5592 6.5428 -1.3829 H 0 0 0 0 0 0 -2.8236 5.3970 0.2001 H 0 0 0 0 0 0 -2.4677 4.9119 1.8766 H 0 0 0 0 0 0 -2.7273 6.6052 1.4753 H 0 0 0 0 0 0 -0.2292 3.0525 -4.9871 H 0 0 0 0 0 0 0.8923 2.0992 -5.9538 H 0 0 0 0 0 0 -1.4371 1.8676 -6.8450 H 0 0 0 0 0 0 -0.8587 0.3152 -6.2421 H 0 0 0 0 0 0 -1.9893 1.2695 -5.2814 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 3 36 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 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 11 38 1 0 0 0 11 39 1 0 0 0 12 13 3 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 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 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 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 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00823007 > 6_S_5_8_14_7 > 48.9354 > 8.28748e-05 > 1 > 6_S_5_8_14_7 > 6_S_5_8_14_7 > ZINC00823007-221 $$$$ ZINC00823008 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -2.5274 2.3974 -0.0300 C 0 0 0 0 0 0 -1.4674 1.7197 0.8457 C 0 0 0 0 0 0 -1.4357 2.2848 2.2744 C 0 0 0 0 0 0 -0.3719 1.6136 3.1347 C 0 0 0 0 0 0 0.8800 2.0587 3.4230 C 0 0 0 0 0 0 1.8104 1.2875 4.3606 C 0 0 1 0 0 0 1.9853 1.9571 5.2033 H 0 0 0 0 0 0 1.1099 0.0742 4.9442 C 0 0 0 0 0 0 -0.1510 -0.2647 4.5992 C 0 0 0 0 0 0 -0.8804 0.4629 3.6934 O 0 0 0 0 0 0 -0.8622 -1.3456 5.0841 N 0 0 0 0 0 0 1.8464 -0.6822 5.9075 C 0 0 0 0 0 0 2.3932 -1.3249 6.7023 N 0 0 0 0 0 0 3.1573 0.9111 3.7362 C 0 0 0 0 0 0 3.1899 0.3359 2.4483 C 0 0 0 0 0 0 4.4133 -0.0103 1.8492 C 0 0 0 0 0 0 5.6336 0.2217 2.5271 C 0 0 0 0 0 0 5.6019 0.7894 3.8208 C 0 0 0 0 0 0 4.3659 1.1086 4.4440 C 0 0 0 0 0 0 4.2945 1.6267 5.7173 O 0 0 0 0 0 0 5.0326 0.9348 6.7171 C 0 0 0 0 0 0 6.7932 1.0361 4.4525 O 0 0 0 0 0 0 7.2211 2.3801 4.3109 C 0 0 0 0 0 0 6.8736 -0.0643 1.9933 O 0 0 0 0 0 0 6.9334 -0.6839 0.7180 C 0 0 0 0 0 0 1.4545 3.3158 2.8705 C 0 0 0 0 0 0 2.1832 4.0686 3.5179 O 0 0 0 0 0 0 1.1164 3.5366 1.5885 O 0 0 0 0 0 0 1.6049 4.6871 0.9227 C 0 0 0 0 0 0 1.0275 4.7197 -0.4945 C 0 0 0 0 0 0 -2.3404 3.4679 -0.1186 H 0 0 0 0 0 0 -2.5278 1.9766 -1.0359 H 0 0 0 0 0 0 -3.5269 2.2646 0.3854 H 0 0 0 0 0 0 -1.6616 0.6468 0.8839 H 0 0 0 0 0 0 -0.4897 1.8345 0.3769 H 0 0 0 0 0 0 -1.3047 3.3667 2.2654 H 0 0 0 0 0 0 -2.4040 2.1180 2.7484 H 0 0 0 0 0 0 -0.4899 -1.9967 5.7641 H 0 0 0 0 0 0 -1.8078 -1.5281 4.7765 H 0 0 0 0 0 0 2.2709 0.1586 1.9081 H 0 0 0 0 0 0 4.3888 -0.4427 0.8612 H 0 0 0 0 0 0 5.1406 -0.1288 6.4967 H 0 0 0 0 0 0 6.0231 1.3707 6.8451 H 0 0 0 0 0 0 4.5119 1.0203 7.6706 H 0 0 0 0 0 0 6.5025 3.0762 4.7460 H 0 0 0 0 0 0 8.1730 2.5164 4.8236 H 0 0 0 0 0 0 7.3647 2.6379 3.2606 H 0 0 0 0 0 0 7.9757 -0.8659 0.4564 H 0 0 0 0 0 0 6.4209 -1.6468 0.7178 H 0 0 0 0 0 0 6.5064 -0.0447 -0.0559 H 0 0 0 0 0 0 1.3141 5.5857 1.4690 H 0 0 0 0 0 0 2.6951 4.6600 0.8884 H 0 0 0 0 0 0 1.3200 3.8327 -1.0567 H 0 0 0 0 0 0 -0.0617 4.7593 -0.4718 H 0 0 0 0 0 0 1.3838 5.5944 -1.0384 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 3 36 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 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 11 38 1 0 0 0 11 39 1 0 0 0 12 13 3 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 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 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 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 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00823008 > 6_R_5_8_14_7 > 48.3245 > 8.02022e-05 > 1 > 6_R_5_8_14_7 > 6_R_5_8_14_7 > ZINC00823008-222 $$$$ ZINC00825376 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -12.1439 -1.0035 1.0377 C 0 0 0 0 0 0 -10.7357 -1.6205 1.0364 C 0 0 0 0 0 0 -9.6230 -0.5686 1.0174 C 0 0 0 0 0 0 -9.8169 0.5333 1.5256 O 0 0 0 0 0 0 -8.4687 -0.9510 0.4446 N 0 0 0 0 0 0 -7.2686 -0.2101 0.2640 C 0 0 0 0 0 0 -7.2153 1.2040 0.2560 C 0 0 0 0 0 0 -5.9911 1.8689 0.0491 C 0 0 0 0 0 0 -4.7999 1.1390 -0.1492 C 0 0 0 0 0 0 -4.8581 -0.2737 -0.1688 C 0 0 0 0 0 0 -6.0827 -0.9396 0.0358 C 0 0 0 0 0 0 -3.5082 1.8697 -0.3791 C 0 0 0 0 0 0 -3.4761 2.9831 -0.9041 O 0 0 0 0 0 0 -2.4050 1.2744 0.0781 N 0 0 0 0 0 0 -1.1671 1.9115 -0.0629 N 0 0 0 0 0 0 -0.0632 1.3244 0.4030 C 0 0 0 0 0 0 -0.0875 0.2066 0.9186 O 0 0 0 0 0 0 1.2239 2.0658 0.1920 C 0 0 0 0 0 0 1.2634 3.4782 0.2122 C 0 0 0 0 0 0 2.4852 4.1679 0.0239 C 0 0 0 0 0 0 3.6693 3.4240 -0.1764 C 0 0 0 0 0 0 3.6531 2.0105 -0.1748 C 0 0 0 0 0 0 2.4203 1.3411 0.0122 C 0 0 0 0 0 0 4.8562 1.3610 -0.3611 O 0 0 0 0 0 0 4.8831 -0.0544 -0.2562 C 0 0 0 0 0 0 4.8542 4.0920 -0.3462 O 0 0 0 0 0 0 5.2221 4.2381 -1.7067 C 0 0 0 0 0 0 2.5968 5.5432 0.0161 O 0 0 0 0 0 0 1.4410 6.3211 0.2876 C 0 0 0 0 0 0 -12.9104 -1.7776 1.0112 H 0 0 0 0 0 0 -12.3109 -0.4028 1.9330 H 0 0 0 0 0 0 -12.2921 -0.3558 0.1728 H 0 0 0 0 0 0 -10.6334 -2.2754 0.1707 H 0 0 0 0 0 0 -10.6057 -2.2413 1.9232 H 0 0 0 0 0 0 -8.4375 -1.9107 0.1432 H 0 0 0 0 0 0 -8.1040 1.8018 0.3966 H 0 0 0 0 0 0 -5.9692 2.9500 0.0428 H 0 0 0 0 0 0 -3.9692 -0.8605 -0.3498 H 0 0 0 0 0 0 -6.0997 -2.0197 0.0189 H 0 0 0 0 0 0 -2.3280 0.3923 0.5679 H 0 0 0 0 0 0 -1.2510 2.7994 -0.5413 H 0 0 0 0 0 0 0.3488 4.0244 0.3812 H 0 0 0 0 0 0 2.3664 0.2626 0.0208 H 0 0 0 0 0 0 4.5340 -0.3894 0.7215 H 0 0 0 0 0 0 4.2823 -0.5232 -1.0365 H 0 0 0 0 0 0 5.9086 -0.4035 -0.3765 H 0 0 0 0 0 0 6.1537 4.7996 -1.7740 H 0 0 0 0 0 0 5.3783 3.2708 -2.1857 H 0 0 0 0 0 0 4.4594 4.7849 -2.2631 H 0 0 0 0 0 0 0.6712 6.1698 -0.4702 H 0 0 0 0 0 0 1.0307 6.0962 1.2730 H 0 0 0 0 0 0 1.7095 7.3774 0.2768 H 0 0 0 0 0 0 1 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 2 0 0 0 3 5 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 12 1 0 0 0 10 11 1 0 0 0 10 38 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 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 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 28 1 0 0 0 21 22 2 0 0 0 21 26 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 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00825376 > -6.20272 > 5.77424e-05 > 1 > ZINC00825376-223 $$$$ ZINC00825381 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 -11.7127 -1.0591 1.8443 C 0 0 0 0 0 0 -10.8534 -1.5682 0.6694 C 0 0 0 0 0 0 -11.7508 -1.7348 -0.5736 C 0 0 0 0 0 0 -10.2550 -2.9458 1.0449 C 0 0 0 0 0 0 -9.7696 -0.5061 0.3566 C 0 0 0 0 0 0 -10.1238 0.6262 0.0363 O 0 0 0 0 0 0 -8.4849 -0.8948 0.4429 N 0 0 0 0 0 0 -7.2883 -0.1591 0.2213 C 0 0 0 0 0 0 -7.2258 1.2541 0.1724 C 0 0 0 0 0 0 -5.9944 1.9055 -0.0356 C 0 0 0 0 0 0 -4.8024 1.1647 -0.1810 C 0 0 0 0 0 0 -4.8656 -0.2473 -0.1377 C 0 0 0 0 0 0 -6.0969 -0.8997 0.0696 C 0 0 0 0 0 0 -3.5037 1.8815 -0.4168 C 0 0 0 0 0 0 -3.4587 2.9789 -0.9734 O 0 0 0 0 0 0 -2.4093 1.2955 0.0726 N 0 0 0 0 0 0 -1.1670 1.9236 -0.0696 N 0 0 0 0 0 0 -0.0753 1.3565 0.4472 C 0 0 0 0 0 0 -0.1140 0.2623 1.0103 O 0 0 0 0 0 0 1.2177 2.0872 0.2352 C 0 0 0 0 0 0 1.2590 3.4991 0.1937 C 0 0 0 0 0 0 2.4862 4.1792 0.0055 C 0 0 0 0 0 0 3.6737 3.4265 -0.1318 C 0 0 0 0 0 0 3.6551 2.0145 -0.0685 C 0 0 0 0 0 0 2.4170 1.3546 0.1172 C 0 0 0 0 0 0 4.8615 1.3569 -0.1960 O 0 0 0 0 0 0 4.8830 -0.0531 -0.0326 C 0 0 0 0 0 0 4.8636 4.0856 -0.3012 O 0 0 0 0 0 0 5.2644 4.1732 -1.6575 C 0 0 0 0 0 0 2.6002 5.5527 -0.0603 O 0 0 0 0 0 0 1.4379 6.3424 0.1401 C 0 0 0 0 0 0 -12.1849 -0.1031 1.6107 H 0 0 0 0 0 0 -12.5095 -1.7611 2.0910 H 0 0 0 0 0 0 -11.1127 -0.9118 2.7432 H 0 0 0 0 0 0 -11.1780 -2.0769 -1.4366 H 0 0 0 0 0 0 -12.5471 -2.4583 -0.3983 H 0 0 0 0 0 0 -12.2258 -0.7929 -0.8543 H 0 0 0 0 0 0 -9.6282 -2.8883 1.9362 H 0 0 0 0 0 0 -11.0458 -3.6650 1.2619 H 0 0 0 0 0 0 -9.6606 -3.3670 0.2327 H 0 0 0 0 0 0 -8.3693 -1.8699 0.6628 H 0 0 0 0 0 0 -8.1075 1.8651 0.2945 H 0 0 0 0 0 0 -5.9674 2.9856 -0.0808 H 0 0 0 0 0 0 -3.9756 -0.8447 -0.2724 H 0 0 0 0 0 0 -6.1172 -1.9794 0.0998 H 0 0 0 0 0 0 -2.3425 0.4287 0.5902 H 0 0 0 0 0 0 -1.2387 2.7913 -0.5857 H 0 0 0 0 0 0 0.3414 4.0528 0.3157 H 0 0 0 0 0 0 2.3612 0.2776 0.1720 H 0 0 0 0 0 0 5.9104 -0.4079 -0.1134 H 0 0 0 0 0 0 4.5094 -0.3473 0.9492 H 0 0 0 0 0 0 4.3004 -0.5528 -0.8075 H 0 0 0 0 0 0 4.5166 4.6968 -2.2549 H 0 0 0 0 0 0 6.1986 4.7300 -1.7262 H 0 0 0 0 0 0 5.4297 3.1862 -2.0910 H 0 0 0 0 0 0 1.7078 7.3970 0.0867 H 0 0 0 0 0 0 0.6903 6.1549 -0.6316 H 0 0 0 0 0 0 0.9990 6.1647 1.1228 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 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 48 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC00825381 > -2.84324 > 0.000100797 > 1 > ZINC00825381-224 $$$$ ZINC00828769 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.7840 11.6942 -4.1534 C 0 0 0 0 0 0 7.5049 10.4639 -3.5925 C 0 0 0 0 0 0 6.5417 9.3346 -3.2828 C 0 0 0 0 0 0 6.2364 8.3731 -4.2662 C 0 0 0 0 0 0 5.3385 7.3279 -3.9770 C 0 0 0 0 0 0 4.7316 7.2258 -2.7098 C 0 0 0 0 0 0 5.0412 8.1969 -1.7246 C 0 0 0 0 0 0 5.9395 9.2432 -2.0122 C 0 0 0 0 0 0 3.8676 6.1702 -2.5183 O 0 0 0 0 0 0 3.2009 6.0615 -1.2698 C 0 0 0 0 0 0 2.2859 4.8256 -1.2981 C 0 0 1 0 0 0 2.8143 3.9976 -1.7736 H 0 0 0 0 0 0 1.8664 4.3960 0.1225 C 0 0 0 0 0 0 0.8804 3.3194 0.1139 N 0 0 0 0 0 0 1.1078 1.9548 -0.0401 C 0 0 0 0 0 0 2.3587 1.2245 -0.2295 C 0 0 0 0 0 0 3.4575 1.7736 -0.2591 O 0 0 0 0 0 0 2.1886 -0.1045 -0.3598 N 0 0 0 0 0 0 3.0190 -0.6552 -0.4967 H 0 0 0 0 0 0 1.0149 -0.7893 -0.3290 C 0 0 0 0 0 0 1.0229 -2.0114 -0.4619 O 0 0 0 0 0 0 -0.1400 -0.0749 -0.1446 N 0 0 0 0 0 0 -0.0946 1.3380 -0.0010 C 0 0 0 0 0 0 -1.1153 2.2610 0.1831 N 0 0 0 0 0 0 -0.4665 3.4310 0.2321 C 0 0 0 0 0 0 -1.2717 4.9893 0.4532 S 0 0 0 0 0 0 -3.0000 4.4575 0.2882 C 0 0 0 0 0 0 -1.4311 -0.7624 -0.1031 C 0 0 0 0 0 0 1.1268 5.1137 -2.0627 O 0 0 0 0 0 0 7.4905 12.4953 -4.3710 H 0 0 0 0 0 0 6.2576 11.4531 -5.0774 H 0 0 0 0 0 0 6.0516 12.0784 -3.4429 H 0 0 0 0 0 0 8.0495 10.7319 -2.6862 H 0 0 0 0 0 0 8.2531 10.1139 -4.3050 H 0 0 0 0 0 0 6.6865 8.4331 -5.2464 H 0 0 0 0 0 0 5.1086 6.5943 -4.7358 H 0 0 0 0 0 0 4.6046 8.1636 -0.7389 H 0 0 0 0 0 0 6.1636 9.9778 -1.2524 H 0 0 0 0 0 0 2.6286 6.9624 -1.0417 H 0 0 0 0 0 0 3.9516 5.9336 -0.4880 H 0 0 0 0 0 0 1.4639 5.2459 0.6732 H 0 0 0 0 0 0 2.7373 4.0707 0.6918 H 0 0 0 0 0 0 -3.6674 5.3150 0.3687 H 0 0 0 0 0 0 -3.1629 3.9834 -0.6802 H 0 0 0 0 0 0 -3.2595 3.7449 1.0716 H 0 0 0 0 0 0 -1.6197 -1.2723 -1.0487 H 0 0 0 0 0 0 -1.4407 -1.5093 0.6918 H 0 0 0 0 0 0 -2.2617 -0.0796 0.0760 H 0 0 0 0 0 0 0.7605 5.9383 -1.7793 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 11 29 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 24 25 2 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 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00828769 > 11_R_29_10_13_12 > -34.2989 > 5.33893e-05 > 1 > 11_R_29_10_13_12 > 11_R_29_10_13_12 > ZINC00828769-225 $$$$ ZINC00828769 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.9193 11.6574 -4.3640 C 0 0 0 0 0 0 6.8110 10.6238 -3.6679 C 0 0 0 0 0 0 6.0335 9.3881 -3.2572 C 0 0 0 0 0 0 5.9185 8.2968 -4.1403 C 0 0 0 0 0 0 5.1934 7.1522 -3.7579 C 0 0 0 0 0 0 4.5724 7.0788 -2.4952 C 0 0 0 0 0 0 4.6903 8.1806 -1.6109 C 0 0 0 0 0 0 5.4156 9.3262 -1.9926 C 0 0 0 0 0 0 3.8827 5.9214 -2.2074 O 0 0 0 0 0 0 3.2357 5.8207 -0.9477 C 0 0 0 0 0 0 2.5498 4.4491 -0.9129 C 0 0 1 0 0 0 3.2720 3.6900 -1.2169 H 0 0 0 0 0 0 1.9802 4.0941 0.4791 C 0 0 0 0 0 0 0.9178 3.0702 0.4040 N 0 0 0 0 0 0 1.0455 1.7347 0.1177 C 0 0 0 0 0 0 2.2414 0.8847 -0.1584 C 0 0 0 0 0 0 3.3843 1.3270 -0.1224 O 0 0 0 0 0 0 1.9473 -0.3985 -0.4350 N 0 0 0 0 0 0 2.7288 -1.0042 -0.6331 H 0 0 0 0 0 0 0.7220 -0.9760 -0.4752 C 0 0 0 0 0 0 0.6158 -2.1649 -0.7451 O 0 0 0 0 0 0 -0.3671 -0.1928 -0.2045 N 0 0 0 0 0 0 -0.1855 1.1849 0.0877 C 0 0 0 0 0 0 -0.4023 3.3206 0.5588 C 0 0 0 0 0 0 -1.1863 4.8380 0.9940 S 0 0 0 0 0 0 -0.9511 5.9697 -0.4042 C 0 0 0 0 0 0 -1.7082 -0.7859 -0.2352 C 0 0 0 0 0 0 1.4972 4.4620 -1.8611 O 0 0 0 0 0 0 6.4947 12.5374 -4.6522 H 0 0 0 0 0 0 5.4688 11.2440 -5.2668 H 0 0 0 0 0 0 5.1126 11.9869 -3.7086 H 0 0 0 0 0 0 7.2764 11.0674 -2.7867 H 0 0 0 0 0 0 7.6285 10.3329 -4.3291 H 0 0 0 0 0 0 6.3852 8.3341 -5.1143 H 0 0 0 0 0 0 5.1145 6.3214 -4.4434 H 0 0 0 0 0 0 4.2365 8.1779 -0.6324 H 0 0 0 0 0 0 5.4961 10.1605 -1.3106 H 0 0 0 0 0 0 2.5109 6.6242 -0.8060 H 0 0 0 0 0 0 3.9768 5.8826 -0.1488 H 0 0 0 0 0 0 1.5782 4.9837 0.9643 H 0 0 0 0 0 0 2.7725 3.7288 1.1346 H 0 0 0 0 0 0 -1.5717 6.8571 -0.2775 H 0 0 0 0 0 0 0.0861 6.2940 -0.4717 H 0 0 0 0 0 0 -1.2254 5.4884 -1.3431 H 0 0 0 0 0 0 -1.9309 -1.1746 -1.2312 H 0 0 0 0 0 0 -1.7742 -1.6221 0.4642 H 0 0 0 0 0 0 -2.4960 -0.0804 0.0259 H 0 0 0 0 0 0 1.8619 4.8489 -2.6510 H 0 0 0 0 0 0 -1.0834 2.1762 0.3747 N 0 3 0 0 0 0 -2.0901 2.1026 0.4402 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 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 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 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 23 49 1 0 0 0 24 25 1 0 0 0 24 49 2 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 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00828769 > 11_R_28_10_13_12 > -28.2611 > 7.89627e-05 > 1 > 11_R_28_10_13_12 > 11_R_28_10_13_12 > ZINC00828769-226 $$$$ ZINC00828770 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -0.3610 1.4949 -1.3065 C 0 0 0 0 0 0 -0.0365 0.7910 0.0154 C 0 0 0 0 0 0 -0.7421 1.4387 1.1908 C 0 0 0 0 0 0 -0.1266 2.4921 1.8958 C 0 0 0 0 0 0 -0.7829 3.0975 2.9855 C 0 0 0 0 0 0 -2.0693 2.6551 3.3841 C 0 0 0 0 0 0 -2.6764 1.6035 2.6698 C 0 0 0 0 0 0 -2.0219 0.9973 1.5806 C 0 0 0 0 0 0 -2.7851 3.1871 4.4339 O 0 0 0 0 0 0 -2.1877 4.2194 5.2037 C 0 0 0 0 0 0 -3.1616 4.6390 6.3179 C 0 0 2 0 0 0 -4.1717 4.6984 5.9091 H 0 0 0 0 0 0 -2.7863 6.0108 6.9144 C 0 0 0 0 0 0 -3.6047 6.3613 8.0714 N 0 0 0 0 0 0 -4.8851 6.9074 8.0775 C 0 0 0 0 0 0 -5.7550 7.2796 6.9644 C 0 0 0 0 0 0 -5.4239 7.1626 5.7869 O 0 0 0 0 0 0 -6.9464 7.7687 7.3561 N 0 0 0 0 0 0 -7.5861 8.0372 6.6280 H 0 0 0 0 0 0 -7.3852 7.9394 8.6312 C 0 0 0 0 0 0 -8.5065 8.4030 8.8290 O 0 0 0 0 0 0 -6.5427 7.5851 9.6524 N 0 0 0 0 0 0 -5.2577 7.0489 9.3693 C 0 0 0 0 0 0 -4.2510 6.6163 10.2219 N 0 0 0 0 0 0 -3.2928 6.2050 9.3825 C 0 0 0 0 0 0 -1.7447 5.5371 9.9142 S 0 0 0 0 0 0 -2.0823 5.3814 11.6916 C 0 0 0 0 0 0 -6.9649 7.7486 11.0440 C 0 0 0 0 0 0 -3.1524 3.6620 7.3456 O 0 0 0 0 0 0 0.1533 1.0166 -2.1401 H 0 0 0 0 0 0 -1.4311 1.4665 -1.5137 H 0 0 0 0 0 0 -0.0541 2.5409 -1.2803 H 0 0 0 0 0 0 -0.3234 -0.2599 -0.0423 H 0 0 0 0 0 0 1.0402 0.8036 0.1899 H 0 0 0 0 0 0 0.8520 2.8420 1.6012 H 0 0 0 0 0 0 -0.2765 3.9014 3.4958 H 0 0 0 0 0 0 -3.6573 1.2596 2.9639 H 0 0 0 0 0 0 -2.5084 0.1943 1.0463 H 0 0 0 0 0 0 -1.2312 3.9035 5.6237 H 0 0 0 0 0 0 -2.0019 5.0735 4.5501 H 0 0 0 0 0 0 -1.7351 6.0256 7.2015 H 0 0 0 0 0 0 -2.8898 6.7919 6.1609 H 0 0 0 0 0 0 -2.2826 6.3585 12.1319 H 0 0 0 0 0 0 -2.9479 4.7402 11.8610 H 0 0 0 0 0 0 -1.2245 4.9439 12.2012 H 0 0 0 0 0 0 -7.2185 8.7900 11.2464 H 0 0 0 0 0 0 -7.8471 7.1400 11.2464 H 0 0 0 0 0 0 -6.1902 7.4542 11.7521 H 0 0 0 0 0 0 -2.2586 3.4633 7.5823 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 11 29 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 25 1 0 0 0 14 15 1 0 0 0 15 23 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 20 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 24 25 2 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 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00828770 > 11_S_29_10_13_12 > -34.299 > 6.78793e-05 > 1 > 11_S_29_10_13_12 > 11_S_29_10_13_12 > ZINC00828770-227 $$$$ ZINC00828770 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.0069 1.1244 -0.7081 C 0 0 0 0 0 0 0.0669 0.5016 0.6906 C 0 0 0 0 0 0 -0.6958 1.3243 1.7112 C 0 0 0 0 0 0 -0.0468 2.3537 2.4211 C 0 0 0 0 0 0 -0.7551 3.1224 3.3652 C 0 0 0 0 0 0 -2.1283 2.8697 3.6107 C 0 0 0 0 0 0 -2.7681 1.8400 2.8925 C 0 0 0 0 0 0 -2.0610 1.0712 1.9486 C 0 0 0 0 0 0 -2.8979 3.5689 4.5145 O 0 0 0 0 0 0 -2.2816 4.6091 5.2586 C 0 0 0 0 0 0 -3.3624 5.1950 6.1759 C 0 0 2 0 0 0 -4.2508 5.4047 5.5785 H 0 0 0 0 0 0 -2.9078 6.4835 6.8980 C 0 0 0 0 0 0 -3.7006 6.7515 8.1155 N 0 0 0 0 0 0 -5.0057 7.1644 8.2042 C 0 0 0 0 0 0 -6.0138 7.5128 7.1595 C 0 0 0 0 0 0 -5.7497 7.5023 5.9623 O 0 0 0 0 0 0 -7.2197 7.8461 7.6538 N 0 0 0 0 0 0 -7.9304 8.0826 6.9787 H 0 0 0 0 0 0 -7.5922 7.9056 8.9554 C 0 0 0 0 0 0 -8.7358 8.2274 9.2491 O 0 0 0 0 0 0 -6.6569 7.6006 9.9065 N 0 0 0 0 0 0 -5.3488 7.2185 9.5073 C 0 0 0 0 0 0 -3.2535 6.5677 9.3788 C 0 0 0 0 0 0 -1.6410 6.0980 9.9133 S 0 0 0 0 0 0 -1.3918 4.3813 9.3824 C 0 0 0 0 0 0 -7.0246 7.6584 11.3252 C 0 0 0 0 0 0 -3.6995 4.2118 7.1386 O 0 0 0 0 0 0 0.5593 0.5201 -1.4280 H 0 0 0 0 0 0 -1.0222 1.2032 -1.0599 H 0 0 0 0 0 0 0.4389 2.1255 -0.7125 H 0 0 0 0 0 0 -0.3407 -0.5100 0.6646 H 0 0 0 0 0 0 1.1054 0.4026 1.0093 H 0 0 0 0 0 0 0.9986 2.5587 2.2400 H 0 0 0 0 0 0 -0.2168 3.9007 3.8829 H 0 0 0 0 0 0 -3.8149 1.6371 3.0640 H 0 0 0 0 0 0 -2.5713 0.2888 1.4053 H 0 0 0 0 0 0 -1.4354 4.2371 5.8389 H 0 0 0 0 0 0 -1.9178 5.3810 4.5780 H 0 0 0 0 0 0 -1.8547 6.4155 7.1714 H 0 0 0 0 0 0 -2.9883 7.3439 6.2316 H 0 0 0 0 0 0 -2.2406 3.7598 9.6685 H 0 0 0 0 0 0 -1.2683 4.3223 8.3023 H 0 0 0 0 0 0 -0.4934 3.9718 9.8450 H 0 0 0 0 0 0 -7.3872 8.6547 11.5874 H 0 0 0 0 0 0 -7.8283 6.9510 11.5404 H 0 0 0 0 0 0 -6.1960 7.4274 11.9935 H 0 0 0 0 0 0 -3.8034 3.3979 6.6554 H 0 0 0 0 0 0 -4.2488 6.8564 10.2353 N 0 3 0 0 0 0 -4.1614 6.7979 11.2414 H 0 0 0 0 0 0 1 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 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 28 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 24 1 0 0 0 14 15 1 0 0 0 15 23 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 20 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 23 49 1 0 0 0 24 25 1 0 0 0 24 49 2 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 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00828770 > 11_S_28_10_13_12 > -28.2566 > 9.1327e-05 > 1 > 11_S_28_10_13_12 > 11_S_28_10_13_12 > ZINC00828770-228 $$$$ ZINC00828796 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 10.6691 -0.1901 -5.2810 C 0 0 0 0 0 0 10.1909 -1.5813 -4.8315 C 0 0 0 0 0 0 11.0117 -2.6810 -5.5214 C 0 0 0 0 0 0 10.2356 -1.7434 -3.3006 C 0 0 0 0 0 0 9.0407 -0.6616 -2.4588 S 0 0 0 0 0 0 9.3200 -1.1586 -0.7853 C 0 0 0 0 0 0 10.3315 -1.9468 -0.4011 N 0 0 0 0 0 0 10.1447 -2.0610 0.9698 C 0 0 0 0 0 0 9.0677 -1.3471 1.3674 C 0 0 0 0 0 0 8.5227 -0.7507 0.2338 N 0 0 0 0 0 0 7.3430 0.1054 0.1520 C 0 0 0 0 0 0 6.0289 -0.7008 0.1111 C 0 0 1 0 0 0 5.9043 -1.2169 1.0646 H 0 0 0 0 0 0 4.8130 0.2082 -0.1359 C 0 0 0 0 0 0 3.6332 -0.4898 0.2334 O 0 0 0 0 0 0 2.4204 0.1441 0.0767 C 0 0 0 0 0 0 1.2691 -0.5968 0.4110 C 0 0 0 0 0 0 -0.0149 -0.0325 0.2845 C 0 0 0 0 0 0 -0.1598 1.2877 -0.1803 C 0 0 0 0 0 0 0.9813 2.0397 -0.5168 C 0 0 0 0 0 0 2.2656 1.4741 -0.3899 C 0 0 0 0 0 0 6.1069 -1.6745 -0.9170 O 0 0 0 0 0 0 8.6332 -1.2926 2.7610 C 0 0 0 0 0 0 7.6600 -0.6420 3.1345 O 0 0 0 0 0 0 9.4061 -2.0168 3.5917 N 0 0 0 0 0 0 9.1485 -2.0168 4.5639 H 0 0 0 0 0 0 10.4998 -2.7538 3.2627 C 0 0 0 0 0 0 11.1062 -3.3634 4.1412 O 0 0 0 0 0 0 10.8835 -2.7801 1.9473 N 0 0 0 0 0 0 12.0538 -3.5576 1.5382 C 0 0 0 0 0 0 10.0485 0.6022 -4.8620 H 0 0 0 0 0 0 11.6974 -0.0039 -4.9699 H 0 0 0 0 0 0 10.6272 -0.0913 -6.3660 H 0 0 0 0 0 0 9.1544 -1.7009 -5.1512 H 0 0 0 0 0 0 10.6479 -3.6730 -5.2511 H 0 0 0 0 0 0 10.9509 -2.5968 -6.6069 H 0 0 0 0 0 0 12.0644 -2.6262 -5.2418 H 0 0 0 0 0 0 11.2391 -1.5378 -2.9250 H 0 0 0 0 0 0 10.0013 -2.7736 -3.0281 H 0 0 0 0 0 0 7.4245 0.7444 -0.7271 H 0 0 0 0 0 0 7.3426 0.7865 1.0032 H 0 0 0 0 0 0 4.7770 0.5330 -1.1772 H 0 0 0 0 0 0 4.8975 1.0979 0.4907 H 0 0 0 0 0 0 1.3760 -1.6109 0.7677 H 0 0 0 0 0 0 -0.8871 -0.6145 0.5444 H 0 0 0 0 0 0 -1.1444 1.7224 -0.2779 H 0 0 0 0 0 0 0.8716 3.0537 -0.8729 H 0 0 0 0 0 0 3.1146 2.0839 -0.6563 H 0 0 0 0 0 0 6.0451 -1.2485 -1.7592 H 0 0 0 0 0 0 12.9417 -3.2233 2.0765 H 0 0 0 0 0 0 11.9026 -4.6150 1.7589 H 0 0 0 0 0 0 12.2617 -3.4686 0.4718 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 29 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 10 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 1 0 0 0 12 14 1 0 0 0 12 22 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 49 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00828796 > 12_S_22_14_11_13 > -30.4716 > 7.81699e-05 > 1 > 12_S_22_14_11_13 > 12_S_22_14_11_13 > ZINC00828796-229 $$$$ ZINC00828796 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 10.0627 -1.0971 -5.0239 C 0 0 0 0 0 0 8.8531 -0.4330 -4.3445 C 0 0 0 0 0 0 7.5515 -0.8292 -5.0573 C 0 0 0 0 0 0 8.7750 -0.7648 -2.8438 C 0 0 0 0 0 0 10.1508 -0.0413 -1.9043 S 0 0 0 0 0 0 10.0865 -0.7499 -0.2925 C 0 0 0 0 0 0 10.7163 -1.9061 1.4673 C 0 0 0 0 0 0 9.5575 -1.2846 1.7667 C 0 0 0 0 0 0 9.1541 -0.5662 0.6701 N 0 0 0 0 0 0 7.9177 0.2245 0.5001 C 0 0 0 0 0 0 6.6643 -0.6699 0.3637 C 0 0 1 0 0 0 6.3297 -0.9829 1.3539 H 0 0 0 0 0 0 5.5018 0.0328 -0.3496 C 0 0 0 0 0 0 4.3716 -0.8173 -0.2256 O 0 0 0 0 0 0 3.1900 -0.4206 -0.8126 C 0 0 0 0 0 0 2.0929 -1.2971 -0.6900 C 0 0 0 0 0 0 0.8458 -0.9761 -1.2596 C 0 0 0 0 0 0 0.6833 0.2327 -1.9609 C 0 0 0 0 0 0 1.7695 1.1179 -2.0897 C 0 0 0 0 0 0 3.0172 0.7965 -1.5196 C 0 0 0 0 0 0 6.9930 -1.8313 -0.3787 O 0 0 0 0 0 0 8.9424 -1.4760 3.1134 C 0 0 0 0 0 0 7.9014 -0.9197 3.4451 O 0 0 0 0 0 0 9.6381 -2.2982 3.9195 N 0 0 0 0 0 0 9.2518 -2.4577 4.8372 H 0 0 0 0 0 0 10.8013 -2.9367 3.6445 C 0 0 0 0 0 0 11.3160 -3.6584 4.4883 O 0 0 0 0 0 0 11.3655 -2.7431 2.4129 N 0 0 0 0 0 0 12.6262 -3.4161 2.0826 C 0 0 0 0 0 0 11.0046 -0.7649 -4.5873 H 0 0 0 0 0 0 10.0205 -2.1837 -4.9431 H 0 0 0 0 0 0 10.0994 -0.8482 -6.0853 H 0 0 0 0 0 0 8.9615 0.6482 -4.4477 H 0 0 0 0 0 0 6.6892 -0.3236 -4.6211 H 0 0 0 0 0 0 7.5831 -0.5592 -6.1138 H 0 0 0 0 0 0 7.3722 -1.9033 -4.9968 H 0 0 0 0 0 0 8.7559 -1.8444 -2.6897 H 0 0 0 0 0 0 7.8453 -0.3727 -2.4352 H 0 0 0 0 0 0 8.0273 0.8648 -0.3753 H 0 0 0 0 0 0 7.8143 0.8998 1.3511 H 0 0 0 0 0 0 5.7440 0.2236 -1.3965 H 0 0 0 0 0 0 5.2959 0.9893 0.1342 H 0 0 0 0 0 0 2.2068 -2.2267 -0.1518 H 0 0 0 0 0 0 0.0129 -1.6570 -1.1572 H 0 0 0 0 0 0 -0.2738 0.4810 -2.3979 H 0 0 0 0 0 0 1.6434 2.0472 -2.6266 H 0 0 0 0 0 0 3.8214 1.5053 -1.6404 H 0 0 0 0 0 0 6.1650 -2.2571 -0.5781 H 0 0 0 0 0 0 13.4040 -3.1484 2.8011 H 0 0 0 0 0 0 12.5023 -4.5003 2.1239 H 0 0 0 0 0 0 12.9997 -3.1656 1.0905 H 0 0 0 0 0 0 11.0471 -1.5599 0.1859 N 0 3 0 0 0 0 11.8584 -1.8472 -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 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 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 9 1 0 0 0 6 52 2 0 0 0 7 28 1 0 0 0 7 8 2 0 0 0 7 52 1 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 39 1 0 0 0 10 40 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 13 41 1 0 0 0 13 42 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 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 19 46 1 0 0 0 20 47 1 0 0 0 21 48 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 2 0 0 0 26 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 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00828796 > 11_S_21_13_10_12 > -24.9931 > 6.29989e-05 > 1 > 11_S_21_13_10_12 > 11_S_21_13_10_12 > ZINC00828796-230 $$$$ ZINC00835969 3D Structure written by MMmdl. 59 63 0 0 1 0 999 V2000 0.2438 1.7040 0.0136 C 0 0 0 0 0 0 0.2145 0.1724 -0.0026 C 0 0 0 0 0 0 -1.2181 -0.3859 0.1023 C 0 0 0 0 0 0 -1.2382 -1.8678 0.0861 N 0 0 0 0 0 0 -1.1671 -2.5115 1.2978 C 0 0 0 0 0 0 -1.0700 -1.9311 2.3826 O 0 0 0 0 0 0 -1.2196 -3.9964 1.2142 C 0 0 0 0 0 0 -1.2959 -4.5531 -0.0165 C 0 0 0 0 0 0 -1.3376 -5.9258 0.1657 N 0 0 0 0 0 0 -1.2813 -6.1341 1.4927 C 0 0 0 0 0 0 -1.2104 -4.9955 2.1895 N 0 0 0 0 0 0 -1.3930 -6.6362 -0.5496 H 0 0 0 0 0 0 -1.3062 -7.5078 2.0907 C 0 0 0 0 0 0 -0.0331 -7.7955 2.8681 C 0 0 0 0 0 0 1.2231 -8.2561 2.1621 C 0 0 0 0 0 0 0.4686 -9.2104 3.0559 C 0 0 0 0 0 0 -2.5449 -7.7145 2.9455 C 0 0 0 0 0 0 -3.1264 -9.0940 3.1637 C 0 0 0 0 0 0 -3.8699 -8.0883 2.3185 C 0 0 0 0 0 0 -1.3319 -3.8748 -1.1839 N 0 0 0 0 0 0 -1.3187 -2.5014 -1.1425 C 0 0 0 0 0 0 -1.3820 -1.8584 -2.1930 O 0 0 0 0 0 0 -1.4149 -4.6080 -2.4561 C 0 0 0 0 0 0 -2.8766 -4.8249 -2.8830 C 0 0 0 0 0 0 -2.9778 -5.6565 -4.1461 C 0 0 0 0 0 0 -2.6848 -5.0757 -5.3972 C 0 0 0 0 0 0 -2.7687 -5.8457 -6.5732 C 0 0 0 0 0 0 -3.1483 -7.2003 -6.5039 C 0 0 0 0 0 0 -3.4418 -7.7835 -5.2557 C 0 0 0 0 0 0 -3.3568 -7.0137 -4.0793 C 0 0 0 0 0 0 -3.2296 -7.9325 -7.6223 N 0 0 0 0 0 0 1.2666 2.0743 -0.0613 H 0 0 0 0 0 0 -0.3209 2.1186 -0.8221 H 0 0 0 0 0 0 -0.1840 2.0971 0.9365 H 0 0 0 0 0 0 0.6861 -0.1817 -0.9207 H 0 0 0 0 0 0 0.8213 -0.2028 0.8231 H 0 0 0 0 0 0 -1.6943 0.0025 1.0049 H 0 0 0 0 0 0 -1.8300 0.0221 -0.7046 H 0 0 0 0 0 0 -1.3543 -8.2240 1.2691 H 0 0 0 0 0 0 0.1209 -7.1203 3.7089 H 0 0 0 0 0 0 1.1722 -8.4250 1.0884 H 0 0 0 0 0 0 2.1716 -7.8659 2.5265 H 0 0 0 0 0 0 0.9133 -9.4594 4.0176 H 0 0 0 0 0 0 -0.0837 -10.0164 2.5770 H 0 0 0 0 0 0 -2.6017 -7.0340 3.7942 H 0 0 0 0 0 0 -2.6587 -9.9326 2.6517 H 0 0 0 0 0 0 -3.5261 -9.3172 4.1511 H 0 0 0 0 0 0 -4.7663 -7.6382 2.7410 H 0 0 0 0 0 0 -3.8966 -8.2559 1.2436 H 0 0 0 0 0 0 -0.8767 -4.0723 -3.2410 H 0 0 0 0 0 0 -0.9020 -5.5667 -2.3788 H 0 0 0 0 0 0 -3.4381 -5.3108 -2.0840 H 0 0 0 0 0 0 -3.3645 -3.8647 -3.0585 H 0 0 0 0 0 0 -2.3916 -4.0374 -5.4590 H 0 0 0 0 0 0 -2.5379 -5.3856 -7.5228 H 0 0 0 0 0 0 -3.7327 -8.8214 -5.1891 H 0 0 0 0 0 0 -3.5860 -7.4724 -3.1292 H 0 0 0 0 0 0 -3.6390 -8.8549 -7.6082 H 0 0 0 0 0 0 -3.1576 -7.4953 -8.5295 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 3 37 1 0 0 0 3 38 1 0 0 0 4 21 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 20 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 13 1 0 0 0 10 11 2 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 13 39 1 0 0 0 14 16 1 0 0 0 14 15 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 43 1 0 0 0 16 44 1 0 0 0 17 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 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 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC00835969 > 59.7161 > 7.99521e-05 > 1 > ZINC00835969-231 $$$$ ZINC00835969 3D Structure written by MMmdl. 60 64 0 0 1 0 999 V2000 -0.4761 1.8143 0.2565 C 0 0 0 0 0 0 -0.3852 0.2856 0.2229 C 0 0 0 0 0 0 -1.7715 -0.3773 0.1059 C 0 0 0 0 0 0 -1.6795 -1.8542 0.0759 N 0 0 0 0 0 0 -1.7516 -2.5061 1.2739 C 0 0 0 0 0 0 -1.8822 -1.9941 2.3847 O 0 0 0 0 0 0 -1.6629 -3.9816 1.1863 C 0 0 0 0 0 0 -1.5129 -4.5926 0.0049 C 0 0 0 0 0 0 -1.5889 -6.1392 1.5845 C 0 0 0 0 0 0 -1.7210 -4.9263 2.1646 N 0 0 0 0 0 0 -1.8373 -4.7298 3.1552 H 0 0 0 0 0 0 -1.6468 -7.4695 2.2818 C 0 0 0 0 0 0 -0.9341 -8.5501 1.4817 C 0 0 0 0 0 0 -1.6197 -9.2585 0.3314 C 0 0 0 0 0 0 -1.3367 -10.0015 1.6134 C 0 0 0 0 0 0 -1.0936 -7.3803 3.6961 C 0 0 0 0 0 0 -1.5417 -8.3529 4.7637 C 0 0 0 0 0 0 -1.9537 -6.9044 4.8484 C 0 0 0 0 0 0 -1.4346 -3.8455 -1.1896 N 0 0 0 0 0 0 -1.5198 -2.4752 -1.1487 C 0 0 0 0 0 0 -1.4540 -1.8334 -2.1945 O 0 0 0 0 0 0 -1.2516 -4.5471 -2.4692 C 0 0 0 0 0 0 -2.5838 -4.7382 -3.2170 C 0 0 0 0 0 0 -2.4173 -5.6377 -4.4245 C 0 0 0 0 0 0 -1.7386 -5.1652 -5.5674 C 0 0 0 0 0 0 -1.5619 -6.0043 -6.6841 C 0 0 0 0 0 0 -2.0677 -7.3184 -6.6664 C 0 0 0 0 0 0 -2.7527 -7.7911 -5.5304 C 0 0 0 0 0 0 -2.9281 -6.9534 -4.4120 C 0 0 0 0 0 0 -1.8962 -8.1170 -7.7264 N 0 0 0 0 0 0 0.5149 2.2625 0.3374 H 0 0 0 0 0 0 -0.9396 2.2040 -0.6507 H 0 0 0 0 0 0 -1.0641 2.1596 1.1076 H 0 0 0 0 0 0 0.2438 -0.0100 -0.6185 H 0 0 0 0 0 0 0.1213 -0.0564 1.1267 H 0 0 0 0 0 0 -2.4046 -0.0393 0.9295 H 0 0 0 0 0 0 -2.2815 -0.0001 -0.7834 H 0 0 0 0 0 0 -2.7074 -7.7233 2.3396 H 0 0 0 0 0 0 0.1352 -8.3760 1.3651 H 0 0 0 0 0 0 -2.6638 -9.0327 0.1212 H 0 0 0 0 0 0 -1.0196 -9.5323 -0.5353 H 0 0 0 0 0 0 -0.5437 -10.7479 1.5981 H 0 0 0 0 0 0 -2.1869 -10.2461 2.2480 H 0 0 0 0 0 0 -0.0415 -7.1004 3.7389 H 0 0 0 0 0 0 -2.3135 -9.0781 4.5112 H 0 0 0 0 0 0 -0.7928 -8.7050 5.4717 H 0 0 0 0 0 0 -1.4831 -6.3053 5.6269 H 0 0 0 0 0 0 -3.0047 -6.6859 4.6661 H 0 0 0 0 0 0 -0.5443 -4.0085 -3.1047 H 0 0 0 0 0 0 -0.7862 -5.5185 -2.3017 H 0 0 0 0 0 0 -3.3414 -5.1615 -2.5568 H 0 0 0 0 0 0 -2.9739 -3.7755 -3.5534 H 0 0 0 0 0 0 -1.3486 -4.1576 -5.5982 H 0 0 0 0 0 0 -1.0371 -5.6290 -7.5511 H 0 0 0 0 0 0 -3.1486 -8.7963 -5.5103 H 0 0 0 0 0 0 -3.4628 -7.3326 -3.5545 H 0 0 0 0 0 0 -2.4050 -8.9860 -7.8054 H 0 0 0 0 0 0 -1.5543 -7.7399 -8.5994 H 0 0 0 0 0 0 -1.4811 -5.9407 0.2493 N 0 3 0 0 0 0 -1.3851 -6.6803 -0.4397 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 3 36 1 0 0 0 3 37 1 0 0 0 4 20 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 10 1 0 0 0 7 8 2 0 0 0 8 19 1 0 0 0 8 59 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 59 2 0 0 0 10 11 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 38 1 0 0 0 13 15 1 0 0 0 13 14 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 42 1 0 0 0 15 43 1 0 0 0 16 18 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC00835969 > 44.9175 > 8.39017e-05 > 1 > ZINC00835969-232 $$$$ ZINC00838114 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.8632 0.4773 0.1128 C 0 0 0 0 0 0 -0.5402 1.8487 -0.0656 O 0 0 0 0 0 0 0.7823 2.2221 0.0210 C 0 0 0 0 0 0 1.8511 1.3255 0.2648 C 0 0 0 0 0 0 3.1737 1.8025 0.3389 C 0 0 0 0 0 0 3.4489 3.1726 0.1731 C 0 0 0 0 0 0 2.3901 4.0770 -0.0701 C 0 0 0 0 0 0 1.0682 3.5909 -0.1463 C 0 0 0 0 0 0 2.6425 5.5689 -0.2480 C 0 0 0 0 0 0 2.7987 6.3894 0.9597 N 0 0 0 0 0 0 3.1874 7.6721 0.7758 C 0 0 0 0 0 0 4.4317 8.0278 0.2255 C 0 0 0 0 0 0 5.6256 7.4008 -0.2542 C 0 0 0 0 0 0 6.5006 8.2866 -0.6700 N 0 0 0 0 0 0 5.9290 9.5057 -0.4618 N 0 0 0 0 0 0 4.6573 9.4100 0.0873 C 0 0 0 0 0 0 3.8106 10.4142 0.4278 N 0 0 0 0 0 0 2.6782 9.9237 0.9236 C 0 0 0 0 0 0 2.3319 8.6554 1.1051 N 0 0 0 0 0 0 6.6717 10.6954 -0.8540 C 0 0 0 0 0 0 6.8691 11.6972 0.3009 C 0 0 1 0 0 0 7.1232 11.1545 1.2141 H 0 0 0 0 0 0 7.9791 12.7166 0.0023 C 0 0 0 0 0 0 7.9180 13.6705 1.0347 O 0 0 0 0 0 0 5.6864 12.4535 0.5287 O 0 0 0 0 0 0 2.2558 5.8822 2.2313 C 0 0 0 0 0 0 0.7563 6.1284 2.4502 C 0 0 0 0 0 0 0.5541 6.0866 3.9736 C 0 0 0 0 0 0 1.9539 6.0156 4.6046 C 0 0 0 0 0 0 2.9234 6.4294 3.4979 C 0 0 0 0 0 0 5.0855 3.7141 0.2802 Cl 0 0 0 0 0 0 -0.5715 0.1244 1.1029 H 0 0 0 0 0 0 -1.9415 0.3471 0.0215 H 0 0 0 0 0 0 -0.3907 -0.1458 -0.6477 H 0 0 0 0 0 0 1.6842 0.2680 0.3994 H 0 0 0 0 0 0 3.9842 1.1138 0.5267 H 0 0 0 0 0 0 0.2541 4.2775 -0.3279 H 0 0 0 0 0 0 3.5183 5.6857 -0.8861 H 0 0 0 0 0 0 1.8148 5.9892 -0.8210 H 0 0 0 0 0 0 5.8631 6.3481 -0.3048 H 0 0 0 0 0 0 1.9403 10.6554 1.2181 H 0 0 0 0 0 0 7.6476 10.3808 -1.2279 H 0 0 0 0 0 0 6.1580 11.1664 -1.6928 H 0 0 0 0 0 0 8.9647 12.2501 -0.0309 H 0 0 0 0 0 0 7.8080 13.2124 -0.9545 H 0 0 0 0 0 0 6.9805 13.7533 1.1961 H 0 0 0 0 0 0 4.9382 11.8501 0.5663 H 0 0 0 0 0 0 2.4172 4.8062 2.2819 H 0 0 0 0 0 0 0.4558 7.1071 2.0767 H 0 0 0 0 0 0 0.1431 5.3878 1.9373 H 0 0 0 0 0 0 -0.0502 5.2295 4.2730 H 0 0 0 0 0 0 0.0286 6.9841 4.3028 H 0 0 0 0 0 0 2.1655 4.9889 4.9070 H 0 0 0 0 0 0 2.0444 6.6432 5.4918 H 0 0 0 0 0 0 3.9274 6.0312 3.6492 H 0 0 0 0 0 0 2.9926 7.5172 3.4803 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 31 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 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 26 1 0 0 0 11 19 2 0 0 0 11 12 1 0 0 0 12 16 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 15 16 1 0 0 0 15 20 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 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 21 25 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 30 1 0 0 0 26 27 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 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00838114 > 21_S_25_23_20_22 > -79.9285 > 8.2575e-05 > 1 > 21_S_25_23_20_22 > 21_S_25_23_20_22 > ZINC00838114-233 $$$$ ZINC00838428 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -7.1133 0.9650 0.4530 C 0 0 0 0 0 0 -5.9183 1.7185 0.3454 O 0 0 0 0 0 0 -4.7460 1.0700 0.2932 C 0 0 0 0 0 0 -4.6118 -0.1540 0.3340 O 0 0 0 0 0 0 -3.5595 2.0294 0.1793 C 0 0 0 0 0 0 -2.3431 1.3003 0.0837 O 0 0 0 0 0 0 -1.1668 2.0127 -0.0075 C 0 0 0 0 0 0 -1.1002 3.4286 -0.0140 C 0 0 0 0 0 0 0.1428 4.0830 -0.1060 C 0 0 0 0 0 0 1.3306 3.3341 -0.1834 C 0 0 0 0 0 0 1.2828 1.9285 -0.1712 C 0 0 0 0 0 0 0.0298 1.2679 -0.1011 C 0 0 0 0 0 0 -0.0515 -0.1049 -0.0943 O 0 0 0 0 0 0 1.1072 -0.8003 -0.5432 C 0 0 2 0 0 0 1.1068 -0.8665 -1.6319 H 0 0 0 0 0 0 1.0856 -2.1722 0.1355 C 0 0 0 0 0 0 1.7863 -1.9815 1.4952 C 0 0 1 0 0 0 2.5788 -2.7250 1.5965 H 0 0 0 0 0 0 2.3734 -0.5513 1.5016 C 0 0 2 0 0 0 1.6808 0.1212 2.0104 H 0 0 0 0 0 0 2.3855 -0.1648 0.0154 C 0 0 2 0 0 0 3.2445 -0.6336 -0.4674 H 0 0 0 0 0 0 2.4684 1.2350 -0.2324 O 0 0 0 0 0 0 3.7568 -0.4367 2.1685 C 0 0 0 0 0 0 3.7194 -0.6692 3.6914 C 0 0 0 0 0 0 5.0935 -0.5032 4.3726 C 0 0 1 0 0 0 5.4867 0.4905 4.1502 H 0 0 0 0 0 0 5.0769 -0.7154 5.9103 C 0 0 0 0 0 0 4.1428 0.2812 6.6376 C 0 0 0 0 0 0 4.1560 0.0882 8.1635 C 0 0 0 0 0 0 5.5784 0.1919 8.7289 C 0 0 0 0 0 0 6.5117 -0.8077 8.0340 C 0 0 0 0 0 0 6.5010 -0.6097 6.5095 C 0 0 0 0 0 0 5.9619 -1.4581 3.7955 O 0 0 0 0 0 0 0.8745 -2.1551 2.5618 O 0 0 0 0 0 0 -7.2299 0.2972 -0.4017 H 0 0 0 0 0 0 -7.1141 0.3656 1.3644 H 0 0 0 0 0 0 -7.9738 1.6332 0.4835 H 0 0 0 0 0 0 -3.5448 2.6734 1.0590 H 0 0 0 0 0 0 -3.6941 2.6540 -0.7042 H 0 0 0 0 0 0 -1.9886 4.0376 0.0495 H 0 0 0 0 0 0 0.1864 5.1624 -0.1123 H 0 0 0 0 0 0 2.2851 3.8362 -0.2456 H 0 0 0 0 0 0 0.0772 -2.5811 0.2145 H 0 0 0 0 0 0 1.6645 -2.8746 -0.4654 H 0 0 0 0 0 0 4.4484 -1.1351 1.6961 H 0 0 0 0 0 0 4.1592 0.5586 1.9762 H 0 0 0 0 0 0 3.0113 0.0439 4.1112 H 0 0 0 0 0 0 3.3143 -1.6582 3.9095 H 0 0 0 0 0 0 4.7031 -1.7208 6.1111 H 0 0 0 0 0 0 4.4369 1.3036 6.3962 H 0 0 0 0 0 0 3.1152 0.1665 6.2949 H 0 0 0 0 0 0 3.7333 -0.8863 8.4124 H 0 0 0 0 0 0 3.5135 0.8313 8.6374 H 0 0 0 0 0 0 5.5680 0.0086 9.8040 H 0 0 0 0 0 0 5.9567 1.2059 8.5916 H 0 0 0 0 0 0 6.2044 -1.8266 8.2737 H 0 0 0 0 0 0 7.5272 -0.6948 8.4155 H 0 0 0 0 0 0 7.1624 -1.3492 6.0568 H 0 0 0 0 0 0 6.9283 0.3638 6.2655 H 0 0 0 0 0 0 5.6496 -2.3212 4.0208 H 0 0 0 0 0 0 0.1342 -1.5799 2.4202 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 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 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 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 43 1 0 0 0 11 23 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 35 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 24 1 0 0 0 21 22 1 0 0 0 21 23 1 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 27 1 0 0 0 26 28 1 0 0 0 26 34 1 0 0 0 28 33 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 32 33 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 35 62 1 0 0 0 M END > ZINC00838428 > 14_R_13_21_16_15 > 17_S_35_19_16_18 > 19_R_21_17_24_20 > 21_S_23_14_19_22 > 26_S_34_28_25_27 > 50.3272 > 9.29837e-05 > 1 > 14_R_13_21_16_15 > 17_S_35_19_16_18 > 19_R_21_17_24_20 > 21_S_23_14_19_22 > 26_S_34_28_25_27 > 14_R_13_21_16_15 > 17_S_35_19_16_18 > 19_R_21_17_24_20 > 21_S_23_14_19_22 > 26_S_34_28_25_27 > ZINC00838428-234 $$$$ ZINC00839525 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 7.3345 -2.8992 4.7119 C 0 0 0 0 0 0 6.7827 -3.6638 3.5029 C 0 0 0 0 0 0 6.1454 -2.7376 2.4538 C 0 0 0 0 0 0 5.5060 -3.4859 1.3126 C 0 0 0 0 0 0 6.1208 -4.0824 0.2278 C 0 0 0 0 0 0 5.0658 -4.6211 -0.5932 C 0 0 0 0 0 0 5.0030 -5.2936 -1.8431 C 0 0 0 0 0 0 3.7771 -5.7057 -2.4027 C 0 0 0 0 0 0 2.5654 -5.4589 -1.7242 C 0 0 0 0 0 0 2.5990 -4.7756 -0.4966 C 0 0 0 0 0 0 3.8258 -4.3672 0.0633 C 0 0 0 0 0 0 4.1220 -3.6973 1.2441 N 0 0 0 0 0 0 3.1140 -3.2515 2.2105 C 0 0 0 0 0 0 3.2702 -3.8579 3.6030 C 0 0 0 0 0 0 3.5578 -2.9930 4.6893 C 0 0 0 0 0 0 3.7248 -3.5528 5.9639 C 0 0 0 0 0 0 3.5969 -4.9065 6.1812 C 0 0 0 0 0 0 3.2834 -5.7893 5.1379 C 0 0 0 0 0 0 3.1129 -5.2564 3.8394 C 0 0 0 0 0 0 2.6958 -6.3486 2.5682 Cl 0 0 0 0 0 0 3.8105 -5.1793 7.4934 O 0 0 0 0 0 0 4.0875 -3.9436 8.1016 C 0 0 0 0 0 0 4.0246 -2.9301 7.1309 O 0 0 0 0 0 0 1.2465 -5.8782 -2.3018 C 0 0 0 0 0 0 0.2196 -5.2356 -2.1215 O 0 0 0 0 0 0 1.2483 -7.0320 -2.9522 N 0 0 0 0 0 0 7.5688 -4.0881 -0.0019 C 0 0 0 0 0 0 8.3659 -3.2766 0.4701 O 0 0 0 0 0 0 8.1008 -5.2192 -0.8920 C 0 0 0 0 0 0 9.4768 -5.4634 -0.6322 O 0 0 0 0 0 0 10.0019 -6.4933 -1.4485 C 0 0 0 0 0 0 8.1035 -2.1877 4.4093 H 0 0 0 0 0 0 6.5467 -2.3469 5.2251 H 0 0 0 0 0 0 7.7811 -3.5844 5.4327 H 0 0 0 0 0 0 6.0496 -4.3929 3.8472 H 0 0 0 0 0 0 7.5870 -4.2386 3.0427 H 0 0 0 0 0 0 6.9006 -2.0517 2.0705 H 0 0 0 0 0 0 5.4237 -2.0790 2.9305 H 0 0 0 0 0 0 5.9015 -5.4877 -2.4045 H 0 0 0 0 0 0 3.7714 -6.1911 -3.3684 H 0 0 0 0 0 0 1.6651 -4.5804 0.0083 H 0 0 0 0 0 0 2.1157 -3.4926 1.8492 H 0 0 0 0 0 0 3.1515 -2.1631 2.2599 H 0 0 0 0 0 0 3.6670 -1.9279 4.5504 H 0 0 0 0 0 0 3.1729 -6.8468 5.3236 H 0 0 0 0 0 0 5.0856 -3.9677 8.5409 H 0 0 0 0 0 0 3.3537 -3.7476 8.8844 H 0 0 0 0 0 0 2.0998 -7.5640 -2.9982 H 0 0 0 0 0 0 0.3749 -7.3705 -3.3186 H 0 0 0 0 0 0 7.5256 -6.1279 -0.7116 H 0 0 0 0 0 0 7.9760 -4.9321 -1.9359 H 0 0 0 0 0 0 9.4804 -7.4363 -1.2786 H 0 0 0 0 0 0 9.9268 -6.2359 -2.5059 H 0 0 0 0 0 0 11.0556 -6.6450 -1.2138 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 3 37 1 0 0 0 3 38 1 0 0 0 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 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 40 1 0 0 0 9 10 2 0 0 0 9 24 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 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 44 1 0 0 0 16 23 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 18 45 1 0 0 0 19 20 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00839525 > 9.34958 > 4.7853e-05 > 1 > ZINC00839525-235 $$$$ ZINC00839635 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.2492 -1.8113 -2.2850 C 0 0 0 0 0 0 0.2702 -3.4773 -1.7668 S 0 0 0 0 0 0 0.2467 -4.3578 -2.9418 O 0 0 0 0 0 0 -0.4524 -3.8369 -0.5395 O 0 0 0 0 0 0 1.9468 -3.2798 -1.3235 N 0 0 0 0 0 0 2.2120 -2.7350 0.0093 C 0 0 0 0 0 0 2.1350 -1.2189 0.0723 C 0 0 0 0 0 0 1.2338 -0.5914 0.9568 C 0 0 0 0 0 0 1.1431 0.8135 0.9948 C 0 0 0 0 0 0 1.9618 1.6078 0.1631 C 0 0 0 0 0 0 2.8580 0.9743 -0.7295 C 0 0 0 0 0 0 2.9464 -0.4308 -0.7700 C 0 0 0 0 0 0 1.8379 3.1040 0.2074 C 0 0 0 0 0 0 0.7538 3.6417 0.4288 O 0 0 0 0 0 0 2.9913 3.7705 0.0558 N 0 0 0 0 0 0 3.1047 5.1226 0.0624 N 0 0 0 0 0 0 4.2641 5.6700 -0.0717 C 0 0 0 0 0 0 5.5307 4.8442 -0.2361 C 0 0 0 0 0 0 6.8447 5.6495 -0.2885 C 0 0 0 0 0 0 7.1889 6.3993 1.0108 C 0 0 0 0 0 0 6.5213 7.7775 1.1218 C 0 0 0 0 0 0 4.9879 7.7340 1.2062 C 0 0 0 0 0 0 4.3068 7.1783 -0.0578 C 0 0 0 0 0 0 2.9843 -3.6564 -2.1061 C 0 0 0 0 0 0 3.9823 -4.5337 -1.6206 C 0 0 0 0 0 0 5.0711 -4.9018 -2.4347 C 0 0 0 0 0 0 5.1747 -4.3975 -3.7445 C 0 0 0 0 0 0 4.1845 -3.5286 -4.2395 C 0 0 0 0 0 0 3.0963 -3.1614 -3.4246 C 0 0 0 0 0 0 0.3816 -1.4715 -3.1004 H 0 0 0 0 0 0 -1.2835 -1.8684 -2.6161 H 0 0 0 0 0 0 -0.1757 -1.1293 -1.4418 H 0 0 0 0 0 0 3.2022 -3.0146 0.3669 H 0 0 0 0 0 0 1.5233 -3.1737 0.7316 H 0 0 0 0 0 0 0.5956 -1.1829 1.5986 H 0 0 0 0 0 0 0.4398 1.2885 1.6658 H 0 0 0 0 0 0 3.4710 1.5568 -1.4020 H 0 0 0 0 0 0 3.6304 -0.9061 -1.4589 H 0 0 0 0 0 0 3.8459 3.2515 -0.0579 H 0 0 0 0 0 0 5.6036 4.1207 0.5770 H 0 0 0 0 0 0 5.4540 4.2652 -1.1572 H 0 0 0 0 0 0 6.8521 6.3314 -1.1400 H 0 0 0 0 0 0 7.6497 4.9404 -0.4856 H 0 0 0 0 0 0 8.2689 6.5510 1.0437 H 0 0 0 0 0 0 6.9505 5.7873 1.8819 H 0 0 0 0 0 0 6.8257 8.4032 0.2815 H 0 0 0 0 0 0 6.9027 8.2771 2.0136 H 0 0 0 0 0 0 4.6360 8.7552 1.3581 H 0 0 0 0 0 0 4.6668 7.1817 2.0913 H 0 0 0 0 0 0 4.7847 7.5573 -0.9612 H 0 0 0 0 0 0 3.2867 7.5666 -0.0886 H 0 0 0 0 0 0 3.9116 -4.9483 -0.6258 H 0 0 0 0 0 0 5.8229 -5.5788 -2.0557 H 0 0 0 0 0 0 6.0068 -4.6843 -4.3716 H 0 0 0 0 0 0 4.2549 -3.1474 -5.2478 H 0 0 0 0 0 0 2.3445 -2.4985 -3.8237 H 0 0 0 0 0 0 1 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 2 0 0 0 2 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 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 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 17 2 0 0 0 17 23 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 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 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC00839635 > -15.4536 > 6.50747e-05 > 1 > ZINC00839635-236 $$$$ ZINC00839782 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.2198 -0.8011 -0.3229 C 0 0 0 0 0 0 2.2674 0.6154 -0.2468 O 0 0 0 0 0 0 1.0985 1.3038 0.0035 C 0 0 0 0 0 0 -0.1576 0.6711 0.1875 C 0 0 0 0 0 0 -1.3146 1.4304 0.4409 C 0 0 0 0 0 0 -1.2153 2.8340 0.5155 C 0 0 0 0 0 0 0.0244 3.4801 0.3269 C 0 0 0 0 0 0 1.1899 2.7149 0.0718 C 0 0 0 0 0 0 2.4389 3.2699 -0.1186 O 0 0 0 0 0 0 2.5698 4.6825 -0.0706 C 0 0 0 0 0 0 -2.4247 3.6471 0.7717 C 0 0 0 0 0 0 -2.5332 4.8389 0.2795 N 0 0 0 0 0 0 -3.6580 5.6160 0.4961 N 0 0 0 0 0 0 -4.6265 5.3289 1.4059 C 0 0 0 0 0 0 -5.6662 5.9721 1.5270 O 0 0 0 0 0 0 -4.3749 4.1225 2.3126 C 0 0 0 0 0 0 -3.5194 3.0392 1.6232 C 0 0 0 0 0 0 -3.6927 6.8633 -0.2778 C 0 0 0 0 0 0 -3.6480 8.1310 0.5677 C 0 0 0 0 0 0 -4.6055 9.1488 0.3808 C 0 0 0 0 0 0 -4.5559 10.3144 1.1679 C 0 0 0 0 0 0 -3.5472 10.4719 2.1374 C 0 0 0 0 0 0 -2.5768 9.4628 2.3278 C 0 0 0 0 0 0 -2.6388 8.2939 1.5406 C 0 0 0 0 0 0 -1.5911 9.5703 3.2388 N 0 0 0 0 0 0 -1.0668 10.9161 4.1739 S 0 0 0 0 0 0 -2.2454 11.4257 4.8848 O 0 0 0 0 0 0 0.1178 10.4375 4.8955 O 0 0 0 0 0 0 -0.5417 12.1251 2.9205 C 0 0 0 0 0 0 1.5723 -1.1355 -1.1345 H 0 0 0 0 0 0 3.2209 -1.1829 -0.5226 H 0 0 0 0 0 0 1.8818 -1.2401 0.6167 H 0 0 0 0 0 0 -0.2606 -0.4015 0.1353 H 0 0 0 0 0 0 -2.2602 0.9236 0.5653 H 0 0 0 0 0 0 0.0673 4.5566 0.3852 H 0 0 0 0 0 0 3.6111 4.9520 -0.2465 H 0 0 0 0 0 0 1.9699 5.1654 -0.8431 H 0 0 0 0 0 0 2.2888 5.0762 0.9071 H 0 0 0 0 0 0 -5.3248 3.7073 2.6496 H 0 0 0 0 0 0 -3.8604 4.4937 3.1992 H 0 0 0 0 0 0 -4.1398 2.3781 1.0177 H 0 0 0 0 0 0 -3.0770 2.4275 2.4101 H 0 0 0 0 0 0 -2.8656 6.9019 -0.9885 H 0 0 0 0 0 0 -4.6017 6.8614 -0.8817 H 0 0 0 0 0 0 -5.3914 9.0325 -0.3521 H 0 0 0 0 0 0 -5.3006 11.0858 1.0368 H 0 0 0 0 0 0 -3.5471 11.3678 2.7397 H 0 0 0 0 0 0 -1.9098 7.5075 1.6729 H 0 0 0 0 0 0 -1.1043 8.7196 3.4708 H 0 0 0 0 0 0 -1.3924 12.4014 2.3033 H 0 0 0 0 0 0 -0.1621 13.0038 3.4378 H 0 0 0 0 0 0 0.2450 11.6863 2.3119 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 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 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 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 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 24 2 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 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 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 28 2 0 0 0 26 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00839782 > -30.2135 > 4.72429e-05 > 1 > ZINC00839782-237 $$$$ ZINC00840188 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 2.2291 -2.7381 -0.8367 C 0 0 0 0 0 0 1.0491 -1.9783 -0.6272 O 0 0 0 0 0 0 1.1716 -0.6251 -0.3873 C 0 0 0 0 0 0 2.4132 0.0515 -0.3205 C 0 0 0 0 0 0 2.4689 1.4326 -0.0583 C 0 0 0 0 0 0 1.2841 2.1823 0.1289 C 0 0 0 0 0 0 0.0480 1.4979 0.0468 C 0 0 0 0 0 0 -0.0209 0.1036 -0.1883 C 0 0 0 0 0 0 -1.2054 -0.6041 -0.2394 O 0 0 0 0 0 0 -2.3904 -0.0225 0.2912 C 0 0 0 0 0 0 -2.3513 0.1492 1.8146 C 0 0 0 0 0 0 -3.8199 0.1531 2.2547 C 0 0 0 0 0 0 -4.6042 -0.5493 1.1344 C 0 0 0 0 0 0 -3.5658 -0.9763 0.0904 C 0 0 0 0 0 0 1.2952 3.6962 0.4310 C 0 0 0 0 0 0 0.5167 4.4462 -0.6884 C 0 0 0 0 0 0 0.5370 5.9825 -0.5466 C 0 0 0 0 0 0 1.9753 6.5151 -0.4849 C 0 0 0 0 0 0 2.7673 5.8282 0.6353 C 0 0 0 0 0 0 2.7332 4.2951 0.4710 C 0 0 0 0 0 0 1.9502 7.9018 -0.2367 O 0 0 0 0 0 0 0.6412 3.8992 1.7471 C 0 0 0 0 0 0 0.0706 4.0343 2.8185 C 0 0 0 0 0 0 -0.6354 4.1667 4.0806 C 0 0 0 0 0 0 -1.1850 3.0587 4.7431 C 0 0 0 0 0 0 -1.8456 3.1851 5.9084 N 0 0 0 0 0 0 -1.9483 4.4075 6.3878 C 0 0 0 0 0 0 -1.4737 5.5242 5.8755 N 0 0 0 0 0 0 -0.8127 5.4086 4.7090 C 0 0 0 0 0 0 -2.6195 4.5306 7.5566 N 0 0 0 0 0 0 1.9580 -3.7780 -1.0189 H 0 0 0 0 0 0 2.7818 -2.3844 -1.7080 H 0 0 0 0 0 0 2.8783 -2.7158 0.0396 H 0 0 0 0 0 0 3.3462 -0.4715 -0.4586 H 0 0 0 0 0 0 3.4447 1.8886 -0.0033 H 0 0 0 0 0 0 -0.8557 2.0668 0.1883 H 0 0 0 0 0 0 -2.6334 0.9181 -0.2051 H 0 0 0 0 0 0 -1.8412 -0.7066 2.2597 H 0 0 0 0 0 0 -1.8197 1.0461 2.1310 H 0 0 0 0 0 0 -4.1775 1.1770 2.3722 H 0 0 0 0 0 0 -3.9452 -0.3467 3.2161 H 0 0 0 0 0 0 -5.3167 0.1472 0.6904 H 0 0 0 0 0 0 -5.1721 -1.4038 1.5044 H 0 0 0 0 0 0 -3.9535 -0.9535 -0.9285 H 0 0 0 0 0 0 -3.2428 -1.9982 0.2952 H 0 0 0 0 0 0 0.9463 4.1810 -1.6556 H 0 0 0 0 0 0 -0.5219 4.1172 -0.7288 H 0 0 0 0 0 0 -0.0085 6.2793 0.3505 H 0 0 0 0 0 0 0.0061 6.4315 -1.3865 H 0 0 0 0 0 0 2.4736 6.3410 -1.4405 H 0 0 0 0 0 0 2.3661 6.1142 1.6085 H 0 0 0 0 0 0 3.8008 6.1762 0.6229 H 0 0 0 0 0 0 3.3156 3.8386 1.2731 H 0 0 0 0 0 0 3.2514 4.0606 -0.4597 H 0 0 0 0 0 0 1.5490 8.3403 -0.9724 H 0 0 0 0 0 0 -1.0993 2.0603 4.3392 H 0 0 0 0 0 0 -0.4245 6.3198 4.2771 H 0 0 0 0 0 0 -2.5034 5.3969 8.0545 H 0 0 0 0 0 0 -2.7744 3.6854 8.0794 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 15 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 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 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 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 19 52 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 55 1 0 0 0 22 23 3 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 56 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 M END > ZINC00840188 > -95.2674 > 6.84181e-05 > 1 > ZINC00840188-238 $$$$ ZINC00841587 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.2058 0.8634 8.2181 C 0 0 0 0 0 0 -0.9359 2.1668 8.3936 C 0 0 0 0 0 0 -0.7447 3.1566 9.3999 C 0 0 0 0 0 0 -1.5498 4.1904 9.2341 N 0 0 0 0 0 0 -2.3255 3.8981 8.1091 O 0 0 0 0 0 0 -1.9389 2.6912 7.6270 C 0 0 0 0 0 0 -2.5533 2.2136 6.4858 N 0 0 0 0 0 0 -3.6468 3.1022 5.5086 S 0 0 0 0 0 0 -3.6919 2.3752 4.2318 O 0 0 0 0 0 0 -4.8645 3.2497 6.3195 O 0 0 0 0 0 0 -2.8744 4.7164 5.2620 C 0 0 0 0 0 0 -3.6121 5.8505 5.6617 C 0 0 0 0 0 0 -3.0824 7.1423 5.4852 C 0 0 0 0 0 0 -1.8107 7.3005 4.9061 C 0 0 0 0 0 0 -1.0708 6.1688 4.5130 C 0 0 0 0 0 0 -1.5837 4.8638 4.6850 C 0 0 0 0 0 0 -0.7335 3.7286 4.2858 C 0 0 0 0 0 0 0.2754 3.3076 5.1801 C 0 0 0 0 0 0 1.1253 2.2319 4.8673 C 0 0 0 0 0 0 0.9894 1.5655 3.6358 C 0 0 0 0 0 0 0.0021 1.9908 2.7252 C 0 0 0 0 0 0 -0.8543 3.0684 3.0346 C 0 0 0 0 0 0 -1.8846 3.4819 1.9926 C 0 0 0 0 0 0 -1.2888 3.8798 0.7744 O 0 0 0 0 0 0 1.9107 0.4102 3.2851 C 0 0 0 0 0 0 3.3215 0.8629 2.8557 C 0 0 0 0 0 0 4.2554 -0.3440 2.6806 C 0 0 0 0 0 0 3.2983 1.7238 1.5811 C 0 0 0 0 0 0 0.2234 3.1547 10.5449 C 0 0 0 0 0 0 -0.7003 0.0525 8.7531 H 0 0 0 0 0 0 -0.1480 0.5688 7.1698 H 0 0 0 0 0 0 0.8182 0.9177 8.5877 H 0 0 0 0 0 0 -2.2038 1.3767 6.0552 H 0 0 0 0 0 0 -4.5884 5.7241 6.1069 H 0 0 0 0 0 0 -3.6509 8.0077 5.7951 H 0 0 0 0 0 0 -1.3982 8.2899 4.7682 H 0 0 0 0 0 0 -0.0911 6.3003 4.0752 H 0 0 0 0 0 0 0.3960 3.8172 6.1257 H 0 0 0 0 0 0 1.8874 1.9279 5.5701 H 0 0 0 0 0 0 -0.0961 1.5020 1.7664 H 0 0 0 0 0 0 -2.5406 2.6320 1.7998 H 0 0 0 0 0 0 -2.5245 4.2891 2.3465 H 0 0 0 0 0 0 -1.9763 4.0992 0.1644 H 0 0 0 0 0 0 1.9791 -0.2410 4.1576 H 0 0 0 0 0 0 1.4545 -0.1918 2.4979 H 0 0 0 0 0 0 3.7350 1.4753 3.6585 H 0 0 0 0 0 0 3.9051 -1.0057 1.8876 H 0 0 0 0 0 0 5.2665 -0.0258 2.4241 H 0 0 0 0 0 0 4.3212 -0.9298 3.5979 H 0 0 0 0 0 0 2.8653 1.1800 0.7410 H 0 0 0 0 0 0 2.7114 2.6321 1.7232 H 0 0 0 0 0 0 4.3037 2.0333 1.2948 H 0 0 0 0 0 0 0.3335 2.1547 10.9635 H 0 0 0 0 0 0 -0.1093 3.8131 11.3481 H 0 0 0 0 0 0 1.2069 3.4946 10.2219 H 0 0 0 0 0 0 1 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 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 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 2 0 0 0 8 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 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 1 0 0 0 23 41 1 0 0 0 23 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 28 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC00841587 > -22.082 > 5.20366e-05 > 1 > ZINC00841587-239 $$$$ ZINC00844782 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.5589 1.4846 -3.9433 C 0 0 0 0 0 0 5.0423 1.7625 -2.5573 C 0 0 0 0 0 0 5.4049 0.7898 -1.7241 N 0 0 0 0 0 0 5.7564 1.4822 -0.5822 C 0 0 0 0 0 0 6.2072 1.0209 0.6708 C 0 0 0 0 0 0 6.4774 1.9323 1.7141 C 0 0 0 0 0 0 6.3024 3.3180 1.5161 C 0 0 0 0 0 0 5.8580 3.8030 0.2698 C 0 0 0 0 0 0 5.5901 2.8854 -0.7637 C 0 0 0 0 0 0 5.1262 3.0221 -2.0672 N 0 0 0 0 0 0 4.7762 4.2675 -2.7407 C 0 0 0 0 0 0 3.3051 4.6417 -2.5399 C 0 0 0 0 0 0 2.6817 5.1633 -3.4605 O 0 0 0 0 0 0 2.7724 4.3745 -1.3384 N 0 0 0 0 0 0 1.5231 4.7293 -0.9442 N 0 0 0 0 0 0 1.1028 4.3579 0.2161 C 0 0 0 0 0 0 1.8238 3.4497 1.1230 C 0 0 0 0 0 0 2.2286 3.9080 2.3915 C 0 0 0 0 0 0 2.9308 3.0519 3.2740 C 0 0 0 0 0 0 3.1894 1.7201 2.8742 C 0 0 0 0 0 0 2.7913 1.2469 1.6026 C 0 0 0 0 0 0 2.1071 2.1254 0.7296 C 0 0 0 0 0 0 3.1037 -0.0593 1.2849 O 0 0 0 0 0 0 2.5852 -0.6058 0.0811 C 0 0 0 0 0 0 3.8807 0.8861 3.7158 O 0 0 0 0 0 0 3.1904 0.1298 4.5850 C 0 0 0 0 0 0 1.9669 0.1084 4.7279 O 0 0 0 0 0 0 4.0979 -0.7497 5.4300 C 0 0 0 0 0 0 3.3864 3.4400 4.5181 O 0 0 0 0 0 0 3.0677 4.7438 4.9799 C 0 0 0 0 0 0 5.2619 1.8837 -4.6741 H 0 0 0 0 0 0 4.4684 0.4100 -4.1046 H 0 0 0 0 0 0 3.5812 1.9393 -4.1043 H 0 0 0 0 0 0 6.3200 -0.0409 0.8260 H 0 0 0 0 0 0 6.8078 1.5632 2.6758 H 0 0 0 0 0 0 6.5102 4.0046 2.3266 H 0 0 0 0 0 0 5.7323 4.8636 0.1138 H 0 0 0 0 0 0 4.9935 4.1839 -3.8058 H 0 0 0 0 0 0 5.4034 5.0722 -2.3571 H 0 0 0 0 0 0 3.3382 3.9011 -0.6484 H 0 0 0 0 0 0 0.1419 4.7433 0.5592 H 0 0 0 0 0 0 2.0042 4.9282 2.6633 H 0 0 0 0 0 0 1.7844 1.8017 -0.2489 H 0 0 0 0 0 0 1.4948 -0.5810 0.0714 H 0 0 0 0 0 0 2.9641 -0.0834 -0.7971 H 0 0 0 0 0 0 2.8930 -1.6480 -0.0014 H 0 0 0 0 0 0 4.7808 -0.1328 6.0132 H 0 0 0 0 0 0 3.5054 -1.3576 6.1132 H 0 0 0 0 0 0 4.6806 -1.4111 4.7895 H 0 0 0 0 0 0 1.9888 4.8965 5.0316 H 0 0 0 0 0 0 3.4667 4.8755 5.9856 H 0 0 0 0 0 0 3.5136 5.5113 4.3459 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 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 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 15 1 0 0 0 14 40 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 41 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 29 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC00844782 > 2.06351 > 0.000118139 > 1 > ZINC00844782-240 $$$$ ZINC00844782 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.5889 0.9186 -0.5130 C 0 0 0 0 0 0 6.1150 2.2493 -0.0875 C 0 0 0 0 0 0 7.0090 3.9010 1.1712 C 0 0 0 0 0 0 7.5722 4.6708 2.1867 C 0 0 0 0 0 0 7.8229 6.0299 1.8895 C 0 0 0 0 0 0 7.5113 6.5746 0.6247 C 0 0 0 0 0 0 6.9427 5.7817 -0.3957 C 0 0 0 0 0 0 6.7014 4.4424 -0.0953 C 0 0 0 0 0 0 6.1525 3.3877 -0.8352 N 0 0 0 0 0 0 5.7059 3.6474 -2.2190 C 0 0 0 0 0 0 4.4289 4.4887 -2.2325 C 0 0 0 0 0 0 4.4921 5.6797 -2.5239 O 0 0 0 0 0 0 3.3193 3.8679 -1.8159 N 0 0 0 0 0 0 2.1111 4.4595 -1.6332 N 0 0 0 0 0 0 1.2683 3.9128 -0.8234 C 0 0 0 0 0 0 1.5934 2.8076 0.0977 C 0 0 0 0 0 0 2.6860 2.9208 0.9838 C 0 0 0 0 0 0 3.0358 1.8515 1.8313 C 0 0 0 0 0 0 2.2740 0.6609 1.7999 C 0 0 0 0 0 0 1.1662 0.5380 0.9291 C 0 0 0 0 0 0 0.8257 1.6258 0.0862 C 0 0 0 0 0 0 0.4830 -0.6598 0.9476 O 0 0 0 0 0 0 -0.7289 -0.7615 0.2130 C 0 0 0 0 0 0 2.6241 -0.4033 2.5924 O 0 0 0 0 0 0 2.2739 -0.3873 3.8922 C 0 0 0 0 0 0 1.7383 0.5476 4.4881 O 0 0 0 0 0 0 2.6292 -1.6813 4.6064 C 0 0 0 0 0 0 4.1254 1.9443 2.6635 O 0 0 0 0 0 0 4.0320 2.9960 3.6163 C 0 0 0 0 0 0 6.2316 0.4872 -1.2812 H 0 0 0 0 0 0 5.5468 0.2289 0.3307 H 0 0 0 0 0 0 4.5823 1.0186 -0.9188 H 0 0 0 0 0 0 7.8132 4.2643 3.1595 H 0 0 0 0 0 0 8.2600 6.6720 2.6466 H 0 0 0 0 0 0 7.7062 7.6237 0.4305 H 0 0 0 0 0 0 6.6877 6.2103 -1.3582 H 0 0 0 0 0 0 5.5345 2.6973 -2.7264 H 0 0 0 0 0 0 6.5039 4.1577 -2.7610 H 0 0 0 0 0 0 3.3724 2.9037 -1.5317 H 0 0 0 0 0 0 0.2473 4.2973 -0.8061 H 0 0 0 0 0 0 3.2665 3.8324 0.9959 H 0 0 0 0 0 0 -0.0090 1.5616 -0.5965 H 0 0 0 0 0 0 -1.4491 -0.0019 0.5205 H 0 0 0 0 0 0 -0.5530 -0.6810 -0.8604 H 0 0 0 0 0 0 -1.1808 -1.7360 0.3988 H 0 0 0 0 0 0 3.7078 -1.8337 4.6025 H 0 0 0 0 0 0 2.2853 -1.6489 5.6402 H 0 0 0 0 0 0 2.1532 -2.5270 4.1104 H 0 0 0 0 0 0 3.0557 3.0111 4.1049 H 0 0 0 0 0 0 4.7850 2.8536 4.3912 H 0 0 0 0 0 0 4.2074 3.9689 3.1564 H 0 0 0 0 0 0 6.6299 2.5583 1.1347 N 0 3 0 0 0 0 6.6746 1.8951 1.8983 H 0 0 0 0 0 0 1 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 52 2 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 3 52 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 10 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 14 1 0 0 0 13 39 1 0 0 0 14 15 2 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 28 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 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 23 45 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00844782 > 34.715 > 0.000132123 > 1 > ZINC00844782-241 $$$$ ZINC00845757 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.5292 -1.2360 4.8234 C 0 0 0 0 0 0 6.9603 -1.4237 3.4147 C 0 0 0 0 0 0 5.5690 -1.1585 3.4362 O 0 0 0 0 0 0 4.8661 -1.2613 2.2969 C 0 0 0 0 0 0 5.3407 -1.5627 1.2006 O 0 0 0 0 0 0 3.3817 -0.9334 2.4987 C 0 0 1 0 0 0 3.0541 -1.5283 3.3512 H 0 0 0 0 0 0 3.1865 0.5584 2.8243 C 0 0 0 0 0 0 2.3819 -1.4270 1.0553 S 0 0 0 0 0 0 0.7997 -1.4278 1.8208 C 0 0 0 0 0 0 0.5688 -1.9990 3.0074 N 0 0 0 0 0 0 -0.7861 -1.7766 3.2061 C 0 0 0 0 0 0 -1.3220 -1.1018 2.1629 C 0 0 0 0 0 0 -0.2926 -0.8559 1.2548 N 0 0 0 0 0 0 -0.3499 -0.1306 -0.0103 C 0 0 0 0 0 0 0.0540 1.3243 0.1729 C 0 0 0 0 0 0 -0.8770 2.2701 0.6516 C 0 0 0 0 0 0 -0.4952 3.6127 0.8365 C 0 0 0 0 0 0 0.8210 4.0218 0.5417 C 0 0 0 0 0 0 1.7502 3.0822 0.0520 C 0 0 0 0 0 0 1.3670 1.7404 -0.1341 C 0 0 0 0 0 0 1.2315 5.4663 0.7382 C 0 0 0 0 0 0 -2.7399 -0.7459 2.1114 C 0 0 0 0 0 0 -3.2558 -0.1550 1.1672 O 0 0 0 0 0 0 -3.4315 -1.1355 3.1983 N 0 0 0 0 0 0 -4.4117 -0.9103 3.2140 H 0 0 0 0 0 0 -2.9556 -1.8065 4.2794 C 0 0 0 0 0 0 -3.7184 -2.0909 5.2003 O 0 0 0 0 0 0 -1.6274 -2.1402 4.2915 N 0 0 0 0 0 0 -1.0631 -2.8675 5.4294 C 0 0 0 0 0 0 8.6010 -1.4339 4.8377 H 0 0 0 0 0 0 7.3721 -0.2167 5.1768 H 0 0 0 0 0 0 7.0539 -1.9152 5.5314 H 0 0 0 0 0 0 7.1380 -2.4432 3.0689 H 0 0 0 0 0 0 7.4558 -0.7486 2.7151 H 0 0 0 0 0 0 3.5032 1.1876 1.9918 H 0 0 0 0 0 0 2.1412 0.7860 3.0322 H 0 0 0 0 0 0 3.7626 0.8529 3.7019 H 0 0 0 0 0 0 -1.3489 -0.1933 -0.4390 H 0 0 0 0 0 0 0.3100 -0.6153 -0.7309 H 0 0 0 0 0 0 -1.8909 1.9749 0.8764 H 0 0 0 0 0 0 -1.2189 4.3267 1.2026 H 0 0 0 0 0 0 2.7600 3.3851 -0.1849 H 0 0 0 0 0 0 2.0918 1.0319 -0.5093 H 0 0 0 0 0 0 1.0503 6.0354 -0.1738 H 0 0 0 0 0 0 0.6650 5.9256 1.5487 H 0 0 0 0 0 0 2.2909 5.5399 0.9850 H 0 0 0 0 0 0 -1.1533 -2.2749 6.3406 H 0 0 0 0 0 0 -1.5946 -3.8075 5.5835 H 0 0 0 0 0 0 -0.0083 -3.1055 5.2918 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 23 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 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 22 45 1 0 0 0 22 46 1 0 0 0 22 47 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M END > ZINC00845757 > 6_R_9_4_8_7 > -44.2841 > 0.000103037 > 1 > 6_R_9_4_8_7 > 6_R_9_4_8_7 > ZINC00845757-242 $$$$ ZINC00845757 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.2778 0.0382 5.0179 C 0 0 0 0 0 0 5.2452 -0.9159 4.4130 C 0 0 0 0 0 0 4.7236 -0.3423 3.2261 O 0 0 0 0 0 0 3.8139 -1.0097 2.5073 C 0 0 0 0 0 0 3.3128 -2.0941 2.8263 O 0 0 0 0 0 0 3.3870 -0.2491 1.2383 C 0 0 1 0 0 0 2.8869 0.6618 1.5687 H 0 0 0 0 0 0 4.5979 0.1472 0.3776 C 0 0 0 0 0 0 2.1940 -1.1948 0.2272 S 0 0 0 0 0 0 0.7508 -1.4021 1.2171 C 0 0 0 0 0 0 -0.6120 -2.2016 2.7440 C 0 0 0 0 0 0 -1.2590 -1.2240 2.0755 C 0 0 0 0 0 0 -0.4112 -0.7195 1.1198 N 0 0 0 0 0 0 -0.6311 0.3812 0.1648 C 0 0 0 0 0 0 0.0159 1.6567 0.6718 C 0 0 0 0 0 0 -0.5179 2.3305 1.7905 C 0 0 0 0 0 0 0.1033 3.4962 2.2780 C 0 0 0 0 0 0 1.2594 3.9988 1.6477 C 0 0 0 0 0 0 1.7840 3.3371 0.5196 C 0 0 0 0 0 0 1.1615 2.1731 0.0308 C 0 0 0 0 0 0 1.9207 5.2604 2.1642 C 0 0 0 0 0 0 -2.6545 -0.8644 2.4681 C 0 0 0 0 0 0 -3.2900 0.0196 1.9070 O 0 0 0 0 0 0 -3.1395 -1.5920 3.4905 N 0 0 0 0 0 0 -4.0812 -1.3801 3.7831 H 0 0 0 0 0 0 -2.5109 -2.5759 4.1784 C 0 0 0 0 0 0 -3.0893 -3.1479 5.0926 O 0 0 0 0 0 0 -1.2304 -2.8938 3.8173 N 0 0 0 0 0 0 -0.5136 -3.9484 4.5423 C 0 0 0 0 0 0 6.7000 -0.3760 5.9338 H 0 0 0 0 0 0 7.1005 0.2178 4.3251 H 0 0 0 0 0 0 5.8296 1.0013 5.2636 H 0 0 0 0 0 0 4.4388 -1.0978 5.1249 H 0 0 0 0 0 0 5.7095 -1.8774 4.1881 H 0 0 0 0 0 0 5.1516 -0.7296 0.0393 H 0 0 0 0 0 0 4.2819 0.7013 -0.5065 H 0 0 0 0 0 0 5.2904 0.7874 0.9257 H 0 0 0 0 0 0 -1.6991 0.5367 0.0128 H 0 0 0 0 0 0 -0.2204 0.0940 -0.8051 H 0 0 0 0 0 0 -1.4133 1.9696 2.2737 H 0 0 0 0 0 0 -0.3175 4.0123 3.1297 H 0 0 0 0 0 0 2.6598 3.7264 0.0192 H 0 0 0 0 0 0 1.5743 1.6802 -0.8383 H 0 0 0 0 0 0 2.9950 5.2436 1.9779 H 0 0 0 0 0 0 1.5013 6.1351 1.6661 H 0 0 0 0 0 0 1.7680 5.3724 3.2380 H 0 0 0 0 0 0 -0.4559 -3.7112 5.6067 H 0 0 0 0 0 0 -1.0380 -4.9016 4.4475 H 0 0 0 0 0 0 0.5054 -4.0977 4.1865 H 0 0 0 0 0 0 0.6371 -2.3084 2.2017 N 0 3 0 0 0 0 1.4159 -2.8847 2.5109 H 0 0 0 0 0 0 1 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 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 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 13 1 0 0 0 10 50 2 0 0 0 11 28 1 0 0 0 11 12 2 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 22 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 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 21 44 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 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC00845757 > 6_R_9_4_8_7 > -46.2016 > 8.94349e-05 > 1 > 6_R_9_4_8_7 > 6_R_9_4_8_7 > ZINC00845757-243 $$$$ ZINC00850094 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.5788 3.1693 -0.2377 C 0 0 0 0 0 0 0.4966 2.6014 -1.1695 C 0 0 0 0 0 0 -0.2112 1.3314 -0.6400 C 0 0 1 0 0 0 0.5412 0.6187 -0.3020 H 0 0 0 0 0 0 -1.1120 1.6308 0.5649 C 0 0 0 0 0 0 -2.3009 1.9317 0.4431 O 0 0 0 0 0 0 -0.4502 1.5637 1.7307 O 0 0 0 0 0 0 -1.1450 1.8325 2.9351 C 0 0 0 0 0 0 -0.1721 1.7162 4.1111 C 0 0 0 0 0 0 -1.1719 0.5199 -1.9598 S 0 0 0 0 0 0 0.1696 -0.1619 -2.8663 C 0 0 0 0 0 0 1.1431 -0.8758 -2.2921 N 0 0 0 0 0 0 1.9634 -1.2063 -3.3611 C 0 0 0 0 0 0 1.4751 -0.7014 -4.5177 C 0 0 0 0 0 0 0.3054 -0.0088 -4.2070 N 0 0 0 0 0 0 -0.5746 0.7393 -5.0991 C 0 0 0 0 0 0 -0.2449 2.2236 -5.0755 C 0 0 0 0 0 0 -1.0524 3.1179 -4.3411 C 0 0 0 0 0 0 -0.7356 4.4888 -4.2958 C 0 0 0 0 0 0 0.3871 4.9787 -4.9925 C 0 0 0 0 0 0 1.1897 4.0899 -5.7358 C 0 0 0 0 0 0 0.8732 2.7185 -5.7791 C 0 0 0 0 0 0 0.7304 6.4528 -4.9399 C 0 0 0 0 0 0 2.1463 -0.9052 -5.8013 C 0 0 0 0 0 0 1.7175 -0.4694 -6.8657 O 0 0 0 0 0 0 3.2817 -1.6216 -5.7061 N 0 0 0 0 0 0 3.7836 -1.7874 -6.5619 H 0 0 0 0 0 0 3.8285 -2.1512 -4.5810 C 0 0 0 0 0 0 4.8799 -2.7834 -4.6577 O 0 0 0 0 0 0 3.1715 -1.9526 -3.3957 N 0 0 0 0 0 0 3.7154 -2.5027 -2.1533 C 0 0 0 0 0 0 1.1596 3.5150 0.7074 H 0 0 0 0 0 0 2.3383 2.4193 -0.0149 H 0 0 0 0 0 0 2.0790 4.0192 -0.7028 H 0 0 0 0 0 0 0.9654 2.3838 -2.1291 H 0 0 0 0 0 0 -0.2462 3.3736 -1.3755 H 0 0 0 0 0 0 -1.5750 2.8347 2.8999 H 0 0 0 0 0 0 -1.9678 1.1258 3.0536 H 0 0 0 0 0 0 0.6484 2.4271 4.0123 H 0 0 0 0 0 0 -0.6790 1.9185 5.0546 H 0 0 0 0 0 0 0.2548 0.7147 4.1683 H 0 0 0 0 0 0 -0.5038 0.3554 -6.1155 H 0 0 0 0 0 0 -1.6095 0.5784 -4.7948 H 0 0 0 0 0 0 -1.9137 2.7568 -3.7967 H 0 0 0 0 0 0 -1.3583 5.1601 -3.7219 H 0 0 0 0 0 0 2.0507 4.4552 -6.2769 H 0 0 0 0 0 0 1.4946 2.0512 -6.3574 H 0 0 0 0 0 0 -0.1704 7.0582 -4.8346 H 0 0 0 0 0 0 1.3831 6.6565 -4.0909 H 0 0 0 0 0 0 1.2413 6.7672 -5.8504 H 0 0 0 0 0 0 3.8299 -3.5846 -2.2327 H 0 0 0 0 0 0 4.6964 -2.0734 -1.9458 H 0 0 0 0 0 0 3.0772 -2.3021 -1.2926 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 3 5 1 0 0 0 3 10 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 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 41 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 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 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 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00850094 > 3_S_10_5_2_4 > -40.3724 > 0.000100272 > 1 > 3_S_10_5_2_4 > 3_S_10_5_2_4 > ZINC00850094-244 $$$$ ZINC00850094 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.5773 3.1653 -0.2043 C 0 0 0 0 0 0 0.5234 2.5226 -1.1196 C 0 0 0 0 0 0 -0.1420 1.2498 -0.5461 C 0 0 1 0 0 0 0.6260 0.6189 -0.1003 H 0 0 0 0 0 0 -1.1551 1.5764 0.5623 C 0 0 0 0 0 0 -2.3643 1.6426 0.3459 O 0 0 0 0 0 0 -0.5676 1.7796 1.7490 O 0 0 0 0 0 0 -1.3696 2.1265 2.8661 C 0 0 0 0 0 0 -0.4667 2.3554 4.0808 C 0 0 0 0 0 0 -0.9386 0.2721 -1.8657 S 0 0 0 0 0 0 0.3469 -0.2966 -2.9196 C 0 0 0 0 0 0 2.1837 -1.2940 -3.5970 C 0 0 0 0 0 0 1.5942 -0.7285 -4.6710 C 0 0 0 0 0 0 0.4452 -0.1048 -4.2537 N 0 0 0 0 0 0 -0.5282 0.6747 -5.0407 C 0 0 0 0 0 0 -0.2491 2.1606 -4.9143 C 0 0 0 0 0 0 -1.1105 2.9794 -4.1544 C 0 0 0 0 0 0 -0.8431 4.3545 -4.0161 C 0 0 0 0 0 0 0.2845 4.9226 -4.6416 C 0 0 0 0 0 0 1.1398 4.1093 -5.4118 C 0 0 0 0 0 0 0.8715 2.7341 -5.5516 C 0 0 0 0 0 0 0.5678 6.4036 -4.4944 C 0 0 0 0 0 0 2.2332 -0.8563 -6.0157 C 0 0 0 0 0 0 1.7473 -0.3658 -7.0269 O 0 0 0 0 0 0 3.3825 -1.5550 -6.0099 N 0 0 0 0 0 0 3.8441 -1.6624 -6.9004 H 0 0 0 0 0 0 3.9946 -2.1335 -4.9488 C 0 0 0 0 0 0 5.0459 -2.7398 -5.1048 O 0 0 0 0 0 0 3.4011 -2.0140 -3.7215 N 0 0 0 0 0 0 4.0366 -2.6297 -2.5515 C 0 0 0 0 0 0 1.1382 3.5328 0.7239 H 0 0 0 0 0 0 2.3695 2.4629 0.0543 H 0 0 0 0 0 0 2.0419 4.0207 -0.6968 H 0 0 0 0 0 0 0.9999 2.3008 -2.0738 H 0 0 0 0 0 0 -0.2460 3.2630 -1.3465 H 0 0 0 0 0 0 -1.9405 3.0306 2.6480 H 0 0 0 0 0 0 -2.0853 1.3290 3.0720 H 0 0 0 0 0 0 0.2431 3.1621 3.8968 H 0 0 0 0 0 0 -1.0582 2.6266 4.9556 H 0 0 0 0 0 0 0.0988 1.4566 4.3273 H 0 0 0 0 0 0 -0.4871 0.3733 -6.0874 H 0 0 0 0 0 0 -1.5360 0.4380 -4.6940 H 0 0 0 0 0 0 -1.9810 2.5615 -3.6678 H 0 0 0 0 0 0 -1.5102 4.9721 -3.4309 H 0 0 0 0 0 0 1.9971 4.5417 -5.9083 H 0 0 0 0 0 0 1.5248 2.1318 -6.1641 H 0 0 0 0 0 0 -0.3606 6.9708 -4.4190 H 0 0 0 0 0 0 1.1567 6.5891 -3.5959 H 0 0 0 0 0 0 1.1216 6.7845 -5.3532 H 0 0 0 0 0 0 4.1452 -3.7067 -2.6974 H 0 0 0 0 0 0 5.0369 -2.2188 -2.3990 H 0 0 0 0 0 0 3.4772 -2.4803 -1.6290 H 0 0 0 0 0 0 1.3998 -1.0260 -2.5075 N 0 3 0 0 0 0 1.5480 -1.3284 -1.5537 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 3 5 1 0 0 0 3 10 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 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 53 2 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 23 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 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 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00850094 > 3_S_10_5_2_4 > -28.6949 > 5.24826e-05 > 1 > 3_S_10_5_2_4 > 3_S_10_5_2_4 > ZINC00850094-245 $$$$ ZINC00850095 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.8226 0.3372 4.4330 C 0 0 0 0 0 0 5.3177 -0.8576 3.6090 C 0 0 0 0 0 0 3.7808 -1.0009 3.6151 C 0 0 2 0 0 0 3.4338 -0.9744 4.6485 H 0 0 0 0 0 0 3.3442 -2.3614 3.0396 C 0 0 0 0 0 0 2.7474 -2.4693 1.9652 O 0 0 0 0 0 0 3.6874 -3.3868 3.8333 O 0 0 0 0 0 0 3.3468 -4.7059 3.4456 C 0 0 0 0 0 0 3.8303 -5.6847 4.5185 C 0 0 0 0 0 0 2.9913 0.3911 2.7347 S 0 0 0 0 0 0 1.3119 -0.0321 3.0578 C 0 0 0 0 0 0 0.8750 -0.3573 4.2796 N 0 0 0 0 0 0 -0.4685 -0.6336 4.0675 C 0 0 0 0 0 0 -0.7912 -0.4863 2.7622 C 0 0 0 0 0 0 0.3591 -0.0746 2.0934 N 0 0 0 0 0 0 0.5116 0.2356 0.6764 C 0 0 0 0 0 0 0.0644 1.6565 0.3679 C 0 0 0 0 0 0 -1.1183 1.8878 -0.3657 C 0 0 0 0 0 0 -1.5354 3.2029 -0.6469 C 0 0 0 0 0 0 -0.7708 4.2991 -0.1997 C 0 0 0 0 0 0 0.4163 4.0718 0.5253 C 0 0 0 0 0 0 0.8323 2.7564 0.8066 C 0 0 0 0 0 0 -1.2174 5.7137 -0.5046 C 0 0 0 0 0 0 -2.1371 -0.7492 2.2549 C 0 0 0 0 0 0 -2.4425 -0.6729 1.0683 O 0 0 0 0 0 0 -3.0095 -1.1103 3.2145 N 0 0 0 0 0 0 -3.9527 -1.2943 2.9182 H 0 0 0 0 0 0 -2.7564 -1.2668 4.5401 C 0 0 0 0 0 0 -3.6646 -1.6087 5.2949 O 0 0 0 0 0 0 -1.4789 -1.0399 4.9794 N 0 0 0 0 0 0 -1.1483 -1.2058 6.3954 C 0 0 0 0 0 0 5.4588 1.2836 4.0316 H 0 0 0 0 0 0 5.4952 0.2672 5.4706 H 0 0 0 0 0 0 6.9120 0.3780 4.4304 H 0 0 0 0 0 0 5.7766 -1.7640 4.0068 H 0 0 0 0 0 0 5.6717 -0.7675 2.5811 H 0 0 0 0 0 0 2.2660 -4.7883 3.3203 H 0 0 0 0 0 0 3.8080 -4.9408 2.4850 H 0 0 0 0 0 0 4.9114 -5.6247 4.6453 H 0 0 0 0 0 0 3.3658 -5.4710 5.4814 H 0 0 0 0 0 0 3.5815 -6.7107 4.2475 H 0 0 0 0 0 0 -0.0536 -0.4862 0.0870 H 0 0 0 0 0 0 1.5524 0.1081 0.3786 H 0 0 0 0 0 0 -1.7155 1.0575 -0.7149 H 0 0 0 0 0 0 -2.4446 3.3638 -1.2081 H 0 0 0 0 0 0 1.0143 4.9041 0.8678 H 0 0 0 0 0 0 1.7459 2.5997 1.3608 H 0 0 0 0 0 0 -0.7917 6.0460 -1.4516 H 0 0 0 0 0 0 -2.3038 5.7722 -0.5761 H 0 0 0 0 0 0 -0.8948 6.4010 0.2780 H 0 0 0 0 0 0 -1.7395 -0.5217 7.0055 H 0 0 0 0 0 0 -1.3662 -2.2237 6.7212 H 0 0 0 0 0 0 -0.0966 -1.0101 6.6048 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 3 5 1 0 0 0 3 10 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 37 1 0 0 0 8 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 9 41 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 30 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 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 23 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00850095 > 3_R_10_5_2_4 > -44.5248 > 7.93148e-05 > 1 > 3_R_10_5_2_4 > 3_R_10_5_2_4 > ZINC00850095-246 $$$$ ZINC00850095 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.9690 0.8504 2.3927 C 0 0 0 0 0 0 4.8663 -0.5742 2.9595 C 0 0 0 0 0 0 3.4149 -1.0128 3.2506 C 0 0 2 0 0 0 2.9440 -0.2248 3.8391 H 0 0 0 0 0 0 3.3213 -2.3007 4.0822 C 0 0 0 0 0 0 2.3208 -2.5158 4.7747 O 0 0 0 0 0 0 4.3390 -3.1533 3.8902 O 0 0 0 0 0 0 4.3916 -4.3944 4.5806 C 0 0 0 0 0 0 5.1043 -4.2337 5.9289 C 0 0 0 0 0 0 2.4508 -1.2050 1.7160 S 0 0 0 0 0 0 0.7376 -1.1619 2.1550 C 0 0 0 0 0 0 -1.1326 -1.4626 3.2753 C 0 0 0 0 0 0 -1.4361 -0.8522 2.1121 C 0 0 0 0 0 0 -0.2704 -0.6445 1.4163 N 0 0 0 0 0 0 -0.0826 0.0561 0.1328 C 0 0 0 0 0 0 0.0145 1.5538 0.3653 C 0 0 0 0 0 0 -1.0964 2.3872 0.1167 C 0 0 0 0 0 0 -1.0127 3.7725 0.3530 C 0 0 0 0 0 0 0.1850 4.3377 0.8344 C 0 0 0 0 0 0 1.3017 3.5110 1.0691 C 0 0 0 0 0 0 1.2171 2.1258 0.8331 C 0 0 0 0 0 0 0.2789 5.8308 1.0739 C 0 0 0 0 0 0 -2.8610 -0.5254 1.8038 C 0 0 0 0 0 0 -3.2103 -0.0223 0.7432 O 0 0 0 0 0 0 -3.7213 -0.8557 2.7843 N 0 0 0 0 0 0 -4.6921 -0.6401 2.6173 H 0 0 0 0 0 0 -3.4396 -1.4561 3.9660 C 0 0 0 0 0 0 -4.3392 -1.6941 4.7609 O 0 0 0 0 0 0 -2.1367 -1.7820 4.2252 N 0 0 0 0 0 0 -1.7909 -2.4409 5.4894 C 0 0 0 0 0 0 4.4784 0.9349 1.4227 H 0 0 0 0 0 0 4.5189 1.5825 3.0638 H 0 0 0 0 0 0 6.0127 1.1338 2.2510 H 0 0 0 0 0 0 5.4553 -0.6234 3.8773 H 0 0 0 0 0 0 5.3361 -1.2715 2.2635 H 0 0 0 0 0 0 3.3936 -4.8133 4.7181 H 0 0 0 0 0 0 4.9427 -5.1033 3.9619 H 0 0 0 0 0 0 6.1153 -3.8473 5.7949 H 0 0 0 0 0 0 4.5668 -3.5511 6.5873 H 0 0 0 0 0 0 5.1829 -5.1932 6.4407 H 0 0 0 0 0 0 -0.9164 -0.1812 -0.5296 H 0 0 0 0 0 0 0.8175 -0.3088 -0.3643 H 0 0 0 0 0 0 -2.0188 1.9774 -0.2688 H 0 0 0 0 0 0 -1.8683 4.4019 0.1515 H 0 0 0 0 0 0 2.2304 3.9400 1.4185 H 0 0 0 0 0 0 2.0897 1.5141 1.0014 H 0 0 0 0 0 0 0.6093 6.3368 0.1662 H 0 0 0 0 0 0 -0.6890 6.2425 1.3616 H 0 0 0 0 0 0 0.9895 6.0565 1.8695 H 0 0 0 0 0 0 -2.0530 -1.8035 6.3364 H 0 0 0 0 0 0 -2.3452 -3.3754 5.5993 H 0 0 0 0 0 0 -0.7309 -2.6795 5.5741 H 0 0 0 0 0 0 0.2188 -1.6568 3.2931 N 0 3 0 0 0 0 0.7780 -2.0956 4.0267 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 3 5 1 0 0 0 3 10 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 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 11 14 1 0 0 0 11 53 2 0 0 0 12 29 1 0 0 0 12 13 2 0 0 0 12 53 1 0 0 0 13 14 1 0 0 0 13 23 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 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 22 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC00850095 > 3_R_10_5_2_4 > -41.151 > 7.62713e-05 > 1 > 3_R_10_5_2_4 > 3_R_10_5_2_4 > ZINC00850095-247 $$$$ ZINC00850200 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.2264 -4.7687 0.5866 C 0 0 0 0 0 0 -5.3424 -3.6001 0.1366 C 0 0 0 0 0 0 -4.2879 -3.2230 1.1912 C 0 0 0 0 0 0 -3.3690 -2.0882 0.7414 C 0 0 0 0 0 0 -3.6826 -0.7849 0.5234 C 0 0 0 0 0 0 -2.6318 0.2407 0.0449 C 0 0 1 0 0 0 -3.0303 0.8434 -1.2967 C 0 0 0 0 0 0 -3.1968 0.1863 -2.5300 C 0 0 0 0 0 0 -3.5778 0.9606 -3.6494 C 0 0 0 0 0 0 -3.7842 2.3572 -3.5264 C 0 0 0 0 0 0 -3.6131 3.0048 -2.2821 C 0 0 0 0 0 0 -3.2348 2.2135 -1.1854 C 0 0 0 0 0 0 -3.0010 2.6042 0.1323 N 0 0 0 0 0 0 -2.6497 1.5525 0.8801 C 0 0 0 0 0 0 -2.3729 1.6004 2.0766 O 0 0 0 0 0 0 -1.2334 -0.4187 -0.0222 C 0 0 0 0 0 0 -1.0610 -1.7449 0.2358 C 0 0 0 0 0 0 -2.1049 -2.5757 0.5373 O 0 0 0 0 0 0 0.1218 -2.4619 0.2141 N 0 0 0 0 0 0 -0.0666 0.5010 -0.2714 C 0 0 0 0 0 0 -0.1186 1.5108 -0.9758 O 0 0 0 0 0 0 1.0675 0.1219 0.3730 O 0 0 0 0 0 0 2.2494 0.9085 0.2977 C 0 0 0 0 0 0 2.2648 1.9147 1.4576 C 0 0 0 0 0 0 3.4473 -0.0469 0.3487 C 0 0 0 0 0 0 -5.0391 -0.2515 0.8554 C 0 0 0 0 0 0 -5.6844 0.4995 0.1226 O 0 0 0 0 0 0 -5.4871 -0.6676 2.0526 O 0 0 0 0 0 0 -6.7588 -0.2450 2.5111 C 0 0 0 0 0 0 -7.0602 -0.9353 3.8434 C 0 0 0 0 0 0 -6.7697 -4.5230 1.4996 H 0 0 0 0 0 0 -6.9612 -5.0177 -0.1795 H 0 0 0 0 0 0 -5.6326 -5.6627 0.7793 H 0 0 0 0 0 0 -5.9794 -2.7448 -0.0892 H 0 0 0 0 0 0 -4.8433 -3.8632 -0.7971 H 0 0 0 0 0 0 -3.6689 -4.0983 1.3934 H 0 0 0 0 0 0 -4.7529 -2.9860 2.1471 H 0 0 0 0 0 0 -3.0381 -0.8788 -2.6175 H 0 0 0 0 0 0 -3.7130 0.4820 -4.6085 H 0 0 0 0 0 0 -4.0750 2.9331 -4.3926 H 0 0 0 0 0 0 -3.7682 4.0689 -2.1833 H 0 0 0 0 0 0 -3.0725 3.5527 0.4609 H 0 0 0 0 0 0 0.9927 -1.9493 0.2837 H 0 0 0 0 0 0 0.1412 -3.3912 0.6086 H 0 0 0 0 0 0 2.2903 1.4493 -0.6495 H 0 0 0 0 0 0 2.2202 1.4097 2.4229 H 0 0 0 0 0 0 3.1685 2.5237 1.4373 H 0 0 0 0 0 0 1.4117 2.5916 1.3981 H 0 0 0 0 0 0 3.4215 -0.7487 -0.4853 H 0 0 0 0 0 0 4.3873 0.5020 0.2876 H 0 0 0 0 0 0 3.4566 -0.6242 1.2737 H 0 0 0 0 0 0 -6.7655 0.8390 2.6338 H 0 0 0 0 0 0 -7.5237 -0.4989 1.7755 H 0 0 0 0 0 0 -7.0674 -2.0195 3.7287 H 0 0 0 0 0 0 -6.3109 -0.6808 4.5932 H 0 0 0 0 0 0 -8.0344 -0.6314 4.2260 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 3 36 1 0 0 0 3 37 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 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 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 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 23 24 1 0 0 0 23 25 1 0 0 0 23 45 1 0 0 0 24 46 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 25 51 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00850200 > 6_R_14_16_5_7 > 22.1152 > 8.27378e-05 > 1 > 6_R_14_16_5_7 > 6_R_14_16_5_7 > ZINC00850200-248 $$$$ ZINC00850201 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.6341 5.0451 4.5731 C 0 0 0 0 0 0 -4.1526 4.0449 3.5336 C 0 0 0 0 0 0 -4.2709 2.6194 4.0957 C 0 0 0 0 0 0 -4.7717 1.6281 3.0498 C 0 0 0 0 0 0 -4.0579 0.6999 2.3630 C 0 0 0 0 0 0 -4.7220 -0.2660 1.3556 C 0 0 2 0 0 0 -4.4764 -1.7171 1.7552 C 0 0 0 0 0 0 -4.9167 -2.3879 2.9111 C 0 0 0 0 0 0 -4.5687 -3.7494 3.0622 C 0 0 0 0 0 0 -3.7986 -4.4135 2.0752 C 0 0 0 0 0 0 -3.3634 -3.7288 0.9183 C 0 0 0 0 0 0 -3.7226 -2.3773 0.7913 C 0 0 0 0 0 0 -3.4391 -1.4940 -0.2494 N 0 0 0 0 0 0 -3.9802 -0.2941 -0.0105 C 0 0 0 0 0 0 -3.9033 0.6718 -0.7652 O 0 0 0 0 0 0 -6.2339 0.0581 1.2274 C 0 0 0 0 0 0 -6.8167 1.0281 1.9828 C 0 0 0 0 0 0 -6.1309 1.7410 2.9268 O 0 0 0 0 0 0 -8.1388 1.4324 1.9416 N 0 0 0 0 0 0 -7.0353 -0.6081 0.1387 C 0 0 0 0 0 0 -7.9969 -0.0816 -0.4310 O 0 0 0 0 0 0 -6.5997 -1.8462 -0.1701 O 0 0 0 0 0 0 -7.2109 -2.6192 -1.1914 C 0 0 0 0 0 0 -6.4820 -2.3667 -2.5188 C 0 0 0 0 0 0 -7.1272 -4.0879 -0.7604 C 0 0 0 0 0 0 -2.5653 0.6672 2.4487 C 0 0 0 0 0 0 -1.9000 -0.3635 2.5594 O 0 0 0 0 0 0 -2.0129 1.8911 2.3740 O 0 0 0 0 0 0 -0.6048 2.0324 2.4220 C 0 0 0 0 0 0 -0.2568 3.5225 2.3861 C 0 0 0 0 0 0 -3.5618 6.0460 4.1466 H 0 0 0 0 0 0 -4.2994 5.0990 5.4354 H 0 0 0 0 0 0 -2.6429 4.7645 4.9304 H 0 0 0 0 0 0 -3.4889 4.0508 2.6684 H 0 0 0 0 0 0 -5.1267 4.3737 3.1688 H 0 0 0 0 0 0 -4.9831 2.6175 4.9219 H 0 0 0 0 0 0 -3.3269 2.2931 4.5316 H 0 0 0 0 0 0 -5.5039 -1.8763 3.6601 H 0 0 0 0 0 0 -4.8920 -4.2882 3.9412 H 0 0 0 0 0 0 -3.5403 -5.4537 2.2094 H 0 0 0 0 0 0 -2.7773 -4.2307 0.1627 H 0 0 0 0 0 0 -2.9008 -1.7342 -1.0653 H 0 0 0 0 0 0 -8.4001 2.3093 2.3678 H 0 0 0 0 0 0 -8.6788 1.1824 1.1184 H 0 0 0 0 0 0 -8.2641 -2.3534 -1.2974 H 0 0 0 0 0 0 -5.4247 -2.6217 -2.4445 H 0 0 0 0 0 0 -6.9163 -2.9593 -3.3239 H 0 0 0 0 0 0 -6.5510 -1.3175 -2.8083 H 0 0 0 0 0 0 -7.6484 -4.2449 0.1843 H 0 0 0 0 0 0 -7.5821 -4.7431 -1.5033 H 0 0 0 0 0 0 -6.0919 -4.4012 -0.6220 H 0 0 0 0 0 0 -0.1524 1.5158 1.5743 H 0 0 0 0 0 0 -0.2151 1.5765 3.3334 H 0 0 0 0 0 0 -0.6308 3.9887 1.4743 H 0 0 0 0 0 0 0.8224 3.6703 2.4205 H 0 0 0 0 0 0 -0.6953 4.0468 3.2354 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 3 36 1 0 0 0 3 37 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 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 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 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 23 24 1 0 0 0 23 25 1 0 0 0 23 45 1 0 0 0 24 46 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 25 51 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00850201 > 6_S_14_16_5_7 > 21.1648 > 8.55263e-05 > 1 > 6_S_14_16_5_7 > 6_S_14_16_5_7 > ZINC00850201-249 $$$$ ZINC00850893 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.6169 1.0635 -9.0873 C 0 0 0 0 0 0 3.0965 1.2492 -9.0911 C 0 0 0 0 0 0 2.2940 0.1385 -7.8991 S 0 0 0 0 0 0 0.6113 0.6420 -8.1081 C 0 0 0 0 0 0 0.1936 1.4536 -9.0875 N 0 0 0 0 0 0 -1.1701 1.5635 -8.8513 C 0 0 0 0 0 0 -1.5313 0.8247 -7.7783 C 0 0 0 0 0 0 -0.3804 0.2158 -7.2862 N 0 0 0 0 0 0 -0.2592 -0.6675 -6.1302 C 0 0 0 0 0 0 -0.1773 0.1078 -4.7997 C 0 0 1 0 0 0 -1.1271 0.6183 -4.6318 H 0 0 0 0 0 0 0.1112 -0.8286 -3.6144 C 0 0 0 0 0 0 -0.2110 -0.1523 -2.4092 O 0 0 0 0 0 0 0.0027 -0.8002 -1.2111 C 0 0 0 0 0 0 0.4564 -2.1394 -1.1046 C 0 0 0 0 0 0 0.6485 -2.7309 0.1589 C 0 0 0 0 0 0 0.3900 -1.9951 1.3294 C 0 0 0 0 0 0 -0.0616 -0.6663 1.2351 C 0 0 0 0 0 0 -0.2550 -0.0704 -0.0286 C 0 0 0 0 0 0 -0.7410 1.3633 -0.1202 C 0 0 0 0 0 0 0.8456 1.0862 -4.8878 O 0 0 0 0 0 0 -2.9094 0.7602 -7.2979 C 0 0 0 0 0 0 -3.2502 0.0876 -6.3277 O 0 0 0 0 0 0 -3.7654 1.5021 -8.0251 N 0 0 0 0 0 0 -4.7283 1.4959 -7.7347 H 0 0 0 0 0 0 -3.4732 2.2643 -9.1120 C 0 0 0 0 0 0 -4.3714 2.8880 -9.6737 O 0 0 0 0 0 0 -2.1717 2.2996 -9.5395 N 0 0 0 0 0 0 -1.8021 3.1041 -10.7048 C 0 0 0 0 0 0 4.8886 0.0419 -9.3541 H 0 0 0 0 0 0 5.0919 1.7331 -9.8046 H 0 0 0 0 0 0 5.0360 1.2771 -8.1038 H 0 0 0 0 0 0 2.6990 1.0529 -10.0877 H 0 0 0 0 0 0 2.8447 2.2809 -8.8416 H 0 0 0 0 0 0 0.6178 -1.3023 -6.2548 H 0 0 0 0 0 0 -1.1090 -1.3504 -6.1183 H 0 0 0 0 0 0 1.1518 -1.1573 -3.6239 H 0 0 0 0 0 0 -0.5225 -1.7136 -3.6939 H 0 0 0 0 0 0 0.6633 -2.7388 -1.9770 H 0 0 0 0 0 0 0.9941 -3.7518 0.2300 H 0 0 0 0 0 0 0.5371 -2.4489 2.2989 H 0 0 0 0 0 0 -0.2587 -0.1065 2.1378 H 0 0 0 0 0 0 -0.0240 1.9678 -0.6764 H 0 0 0 0 0 0 -1.6967 1.4023 -0.6434 H 0 0 0 0 0 0 -0.8718 1.8095 0.8655 H 0 0 0 0 0 0 1.6900 0.6618 -4.8464 H 0 0 0 0 0 0 -2.3704 2.7902 -11.5813 H 0 0 0 0 0 0 -2.0170 4.1576 -10.5217 H 0 0 0 0 0 0 -0.7435 3.0202 -10.9508 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 22 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 12 1 0 0 0 10 21 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 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 43 1 0 0 0 20 44 1 0 0 0 20 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 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC00850893 > 10_S_21_12_9_11 > -33.0681 > 5.4376e-05 > 1 > 10_S_21_12_9_11 > 10_S_21_12_9_11 > ZINC00850893-250 $$$$ ZINC00850893 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.3527 0.2299 -7.1139 C 0 0 0 0 0 0 2.8440 0.4857 -7.0643 C 0 0 0 0 0 0 2.0251 -0.1142 -8.5684 S 0 0 0 0 0 0 0.3699 0.4925 -8.5322 C 0 0 0 0 0 0 -1.4197 1.6090 -9.1499 C 0 0 0 0 0 0 -1.7477 0.8456 -8.0877 C 0 0 0 0 0 0 -0.6333 0.1507 -7.6918 N 0 0 0 0 0 0 -0.4880 -0.7644 -6.5411 C 0 0 0 0 0 0 -0.4882 -0.0119 -5.1913 C 0 0 1 0 0 0 -1.5146 0.2153 -4.8995 H 0 0 0 0 0 0 0.1789 -0.8073 -4.0623 C 0 0 0 0 0 0 -0.0752 -0.0978 -2.8595 O 0 0 0 0 0 0 0.4335 -0.6016 -1.6808 C 0 0 0 0 0 0 1.1990 -1.7925 -1.5953 C 0 0 0 0 0 0 1.6870 -2.2413 -0.3532 C 0 0 0 0 0 0 1.4178 -1.5095 0.8168 C 0 0 0 0 0 0 0.6584 -0.3281 0.7439 C 0 0 0 0 0 0 0.1668 0.1253 -0.4980 C 0 0 0 0 0 0 -0.6537 1.3993 -0.5588 C 0 0 0 0 0 0 0.2115 1.2117 -5.3350 O 0 0 0 0 0 0 -3.1392 0.8880 -7.5486 C 0 0 0 0 0 0 -3.4969 0.2006 -6.5985 O 0 0 0 0 0 0 -3.9536 1.7340 -8.2050 N 0 0 0 0 0 0 -4.9018 1.7950 -7.8674 H 0 0 0 0 0 0 -3.6506 2.5135 -9.2713 C 0 0 0 0 0 0 -4.5069 3.2375 -9.7613 O 0 0 0 0 0 0 -2.3767 2.4567 -9.7679 N 0 0 0 0 0 0 -2.0150 3.2842 -10.9236 C 0 0 0 0 0 0 4.8148 0.7398 -7.9598 H 0 0 0 0 0 0 4.8389 0.5886 -6.2059 H 0 0 0 0 0 0 4.5705 -0.8347 -7.2058 H 0 0 0 0 0 0 2.6470 1.5519 -6.9466 H 0 0 0 0 0 0 2.4187 -0.0160 -6.1967 H 0 0 0 0 0 0 0.4332 -1.3353 -6.6595 H 0 0 0 0 0 0 -1.2975 -1.4956 -6.5711 H 0 0 0 0 0 0 1.2497 -0.9175 -4.2423 H 0 0 0 0 0 0 -0.2634 -1.8033 -4.0012 H 0 0 0 0 0 0 1.4289 -2.3868 -2.4655 H 0 0 0 0 0 0 2.2690 -3.1499 -0.2963 H 0 0 0 0 0 0 1.7919 -1.8544 1.7706 H 0 0 0 0 0 0 0.4549 0.2266 1.6488 H 0 0 0 0 0 0 -0.1455 2.1459 -1.1687 H 0 0 0 0 0 0 -1.6298 1.1980 -1.0006 H 0 0 0 0 0 0 -0.8126 1.8217 0.4337 H 0 0 0 0 0 0 0.3398 1.5432 -4.4516 H 0 0 0 0 0 0 -2.6638 3.0611 -11.7734 H 0 0 0 0 0 0 -2.1376 4.3435 -10.6881 H 0 0 0 0 0 0 -0.9868 3.1377 -11.2520 H 0 0 0 0 0 0 -0.1011 1.3760 -9.4296 N 0 3 0 0 0 0 0.4582 1.7810 -10.1689 H 0 0 0 0 0 0 1 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 7 1 0 0 0 4 49 2 0 0 0 5 27 1 0 0 0 5 6 2 0 0 0 5 49 1 0 0 0 6 7 1 0 0 0 6 21 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 11 1 0 0 0 9 20 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 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 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 49 50 1 0 0 0 M CHG 1 49 1 M END > ZINC00850893 > 9_S_20_11_8_10 > -27.0444 > 8.47365e-05 > 1 > 9_S_20_11_8_10 > 9_S_20_11_8_10 > ZINC00850893-251 $$$$ ZINC00850903 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.0541 -4.1460 1.7656 C 0 0 0 0 0 0 -2.3682 -3.6593 1.1856 C 0 0 0 0 0 0 -3.5070 -4.4901 1.2343 C 0 0 0 0 0 0 -4.7293 -4.0476 0.6967 C 0 0 0 0 0 0 -4.8145 -2.7726 0.1092 C 0 0 0 0 0 0 -3.6798 -1.9402 0.0590 C 0 0 0 0 0 0 -2.4428 -2.3763 0.5978 C 0 0 0 0 0 0 -1.2897 -1.6205 0.5898 O 0 0 0 0 0 0 -1.3159 -0.3463 -0.0348 C 0 0 0 0 0 0 0.0829 0.2837 0.0750 C 0 0 2 0 0 0 0.5001 0.0618 1.0586 H 0 0 0 0 0 0 0.0347 1.8134 -0.1103 C 0 0 0 0 0 0 1.3633 2.4162 -0.1283 N 0 0 0 0 0 0 2.1801 2.6759 -1.2260 C 0 0 0 0 0 0 3.3209 3.2305 -0.7570 C 0 0 0 0 0 0 3.2851 3.3347 0.6275 N 0 0 0 0 0 0 2.0932 2.8149 0.9400 C 0 0 0 0 0 0 1.5052 2.6521 2.5937 S 0 0 0 0 0 0 2.9399 1.8183 3.3379 C 0 0 0 0 0 0 2.8115 1.8254 4.8661 C 0 0 0 0 0 0 3.0876 0.3859 2.8015 C 0 0 0 0 0 0 4.3347 3.5891 -1.6854 N 0 0 0 0 0 0 4.1576 3.3634 -3.0255 C 0 0 0 0 0 0 5.0057 3.6596 -3.8646 O 0 0 0 0 0 0 2.9927 2.7885 -3.4259 N 0 0 0 0 0 0 1.9661 2.4020 -2.6456 C 0 0 0 0 0 0 0.9487 1.8628 -3.0803 O 0 0 0 0 0 0 5.5744 4.1961 -1.1996 C 0 0 0 0 0 0 0.9306 -0.2801 -0.9120 O 0 0 0 0 0 0 -0.7369 -3.4908 2.5771 H 0 0 0 0 0 0 -1.1358 -5.1602 2.1561 H 0 0 0 0 0 0 -0.2794 -4.1371 0.9983 H 0 0 0 0 0 0 -3.4479 -5.4708 1.6835 H 0 0 0 0 0 0 -5.5999 -4.6864 0.7350 H 0 0 0 0 0 0 -5.7525 -2.4317 -0.3041 H 0 0 0 0 0 0 -3.7879 -0.9698 -0.3990 H 0 0 0 0 0 0 -2.0359 0.2802 0.4944 H 0 0 0 0 0 0 -1.6315 -0.4145 -1.0774 H 0 0 0 0 0 0 -0.4918 2.0787 -1.0262 H 0 0 0 0 0 0 -0.5453 2.2670 0.6944 H 0 0 0 0 0 0 3.8331 2.3868 3.0742 H 0 0 0 0 0 0 1.9259 1.2795 5.1929 H 0 0 0 0 0 0 3.6807 1.3657 5.3372 H 0 0 0 0 0 0 2.7325 2.8445 5.2461 H 0 0 0 0 0 0 3.2306 0.3733 1.7205 H 0 0 0 0 0 0 3.9503 -0.1111 3.2457 H 0 0 0 0 0 0 2.2063 -0.2155 3.0265 H 0 0 0 0 0 0 2.8981 2.6259 -4.4138 H 0 0 0 0 0 0 6.4265 3.5567 -1.4335 H 0 0 0 0 0 0 5.7378 5.1646 -1.6742 H 0 0 0 0 0 0 5.5659 4.3556 -0.1212 H 0 0 0 0 0 0 0.5738 -0.0862 -1.7693 H 0 0 0 0 0 0 1 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 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 12 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 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 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 28 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 48 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00850903 > 10_S_29_9_12_11 > -33.3019 > 8.33949e-05 > 1 > 10_S_29_9_12_11 > 10_S_29_9_12_11 > ZINC00850903-252 $$$$ ZINC00850903 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.6979 1.3803 -0.4842 C 0 0 0 0 0 0 0.1138 0.1007 -0.4249 C 0 0 0 0 0 0 0.6191 -0.3472 0.8136 C 0 0 0 0 0 0 1.3707 -1.5337 0.8848 C 0 0 0 0 0 0 1.6185 -2.2760 -0.2835 C 0 0 0 0 0 0 1.1166 -1.8327 -1.5221 C 0 0 0 0 0 0 0.3584 -0.6371 -1.6058 C 0 0 0 0 0 0 -0.1632 -0.1384 -2.7810 O 0 0 0 0 0 0 0.0558 -0.8669 -3.9796 C 0 0 0 0 0 0 -0.6220 -0.0767 -5.1056 C 0 0 2 0 0 0 -1.6395 0.1765 -4.8023 H 0 0 0 0 0 0 -0.6644 -0.8531 -6.4405 C 0 0 0 0 0 0 -0.7455 0.0513 -7.6048 N 0 0 0 0 0 0 -1.8253 0.7606 -8.0592 C 0 0 0 0 0 0 -3.2409 0.8235 -7.5918 C 0 0 0 0 0 0 -3.6558 0.1424 -6.6605 O 0 0 0 0 0 0 -4.0059 1.6853 -8.2861 N 0 0 0 0 0 0 -4.9700 1.7581 -7.9999 H 0 0 0 0 0 0 -3.6318 2.4711 -9.3251 C 0 0 0 0 0 0 -4.4491 3.2110 -9.8565 O 0 0 0 0 0 0 -2.3312 2.4048 -9.7468 N 0 0 0 0 0 0 -1.4226 1.5368 -9.0855 C 0 0 0 0 0 0 0.3171 0.4053 -8.3605 C 0 0 0 0 0 0 1.9662 -0.2087 -8.2223 S 0 0 0 0 0 0 3.0939 1.2159 -8.2629 C 0 0 0 0 0 0 2.8658 2.1336 -7.0546 C 0 0 0 0 0 0 4.5468 0.7301 -8.3247 C 0 0 0 0 0 0 -1.8921 3.2432 -10.8672 C 0 0 0 0 0 0 0.1033 1.1288 -5.2772 O 0 0 0 0 0 0 -0.1947 2.1167 -1.1107 H 0 0 0 0 0 0 -1.6829 1.1822 -0.9071 H 0 0 0 0 0 0 -0.8361 1.8141 0.5065 H 0 0 0 0 0 0 0.4324 0.2157 1.7169 H 0 0 0 0 0 0 1.7555 -1.8744 1.8357 H 0 0 0 0 0 0 2.1949 -3.1882 -0.2282 H 0 0 0 0 0 0 1.3307 -2.4343 -2.3914 H 0 0 0 0 0 0 1.1210 -0.9934 -4.1830 H 0 0 0 0 0 0 -0.3985 -1.8559 -3.8961 H 0 0 0 0 0 0 0.2223 -1.4795 -6.5432 H 0 0 0 0 0 0 -1.5150 -1.5362 -6.4621 H 0 0 0 0 0 0 2.8903 1.7794 -9.1735 H 0 0 0 0 0 0 3.0322 1.5997 -6.1176 H 0 0 0 0 0 0 3.5480 2.9845 -7.0713 H 0 0 0 0 0 0 1.8512 2.5301 -7.0293 H 0 0 0 0 0 0 4.7167 0.0968 -9.1962 H 0 0 0 0 0 0 5.2434 1.5671 -8.3882 H 0 0 0 0 0 0 4.8098 0.1491 -7.4396 H 0 0 0 0 0 0 -2.5035 3.0530 -11.7521 H 0 0 0 0 0 0 -1.9994 4.3007 -10.6170 H 0 0 0 0 0 0 -0.8534 3.0746 -11.1483 H 0 0 0 0 0 0 0.2997 1.4397 -4.3992 H 0 0 0 0 0 0 -0.0863 1.3062 -9.2753 N 0 3 0 0 0 0 0.5196 1.7248 -9.9674 H 0 0 0 0 0 0 1 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 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 12 1 0 0 0 10 29 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 23 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 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 28 1 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 52 2 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 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 27 45 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 28 50 1 0 0 0 29 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00850903 > 10_S_29_9_12_11 > -26.0646 > 7.33552e-05 > 1 > 10_S_29_9_12_11 > 10_S_29_9_12_11 > ZINC00850903-253 $$$$ ZINC00852259 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 13.4591 4.9965 -1.5966 C 0 0 0 0 0 0 12.0063 4.6154 -1.7913 C 0 0 0 0 0 0 11.0760 4.8078 -0.7533 C 0 0 0 0 0 0 9.7256 4.4533 -0.9360 C 0 0 0 0 0 0 9.2724 3.9036 -2.1618 C 0 0 0 0 0 0 10.2261 3.7065 -3.1934 C 0 0 0 0 0 0 11.5765 4.0601 -3.0108 C 0 0 0 0 0 0 7.8901 3.5360 -2.3143 N 0 0 0 0 0 0 7.0274 3.3076 -1.1570 C 0 0 0 0 0 0 5.6466 2.8726 -1.6907 C 0 0 2 0 0 0 5.4344 1.8549 -1.3605 H 0 0 0 0 0 0 5.7868 2.8923 -3.2183 C 0 0 0 0 0 0 7.2087 3.3550 -3.4638 C 0 0 0 0 0 0 7.6220 3.5164 -4.6106 O 0 0 0 0 0 0 4.5274 3.8139 -1.2298 C 0 0 0 0 0 0 4.6056 5.0171 -1.4676 O 0 0 0 0 0 0 3.5058 3.2543 -0.5660 N 0 0 0 0 0 0 2.4271 3.9409 -0.1068 N 0 0 0 0 0 0 1.5330 3.3386 0.6006 C 0 0 0 0 0 0 1.6229 1.9568 1.1054 C 0 0 0 0 0 0 2.7656 1.5099 1.8032 C 0 0 0 0 0 0 2.8474 0.1790 2.2758 C 0 0 0 0 0 0 1.7599 -0.6939 2.0494 C 0 0 0 0 0 0 0.5998 -0.2575 1.3689 C 0 0 0 0 0 0 0.5393 1.0791 0.9056 C 0 0 0 0 0 0 -0.4152 -1.1760 1.1960 O 0 0 0 0 0 0 -1.5738 -0.7812 0.4767 C 0 0 0 0 0 0 1.8438 -1.9906 2.4837 O 0 0 0 0 0 0 1.2616 -2.1904 3.7602 C 0 0 0 0 0 0 3.9358 -0.3279 2.9555 O 0 0 0 0 0 0 5.0256 0.5379 3.2362 C 0 0 0 0 0 0 14.0211 4.1487 -1.2046 H 0 0 0 0 0 0 13.9105 5.3015 -2.5412 H 0 0 0 0 0 0 13.5539 5.8267 -0.8962 H 0 0 0 0 0 0 11.3928 5.2314 0.1888 H 0 0 0 0 0 0 9.0500 4.6272 -0.1134 H 0 0 0 0 0 0 9.9501 3.2717 -4.1421 H 0 0 0 0 0 0 12.2796 3.9000 -3.8154 H 0 0 0 0 0 0 6.9556 4.2214 -0.5646 H 0 0 0 0 0 0 7.4605 2.5347 -0.5213 H 0 0 0 0 0 0 5.6467 1.9009 -3.6481 H 0 0 0 0 0 0 5.0958 3.5762 -3.7148 H 0 0 0 0 0 0 3.4938 2.2593 -0.3994 H 0 0 0 0 0 0 0.6264 3.8937 0.8451 H 0 0 0 0 0 0 3.5687 2.2112 1.9735 H 0 0 0 0 0 0 -0.3287 1.4472 0.3798 H 0 0 0 0 0 0 -2.0970 0.0334 0.9791 H 0 0 0 0 0 0 -1.3282 -0.4814 -0.5429 H 0 0 0 0 0 0 -2.2617 -1.6245 0.4145 H 0 0 0 0 0 0 1.3757 -3.2336 4.0539 H 0 0 0 0 0 0 1.7491 -1.5734 4.5164 H 0 0 0 0 0 0 0.1958 -1.9585 3.7534 H 0 0 0 0 0 0 5.4865 0.9097 2.3202 H 0 0 0 0 0 0 4.7165 1.3810 3.8555 H 0 0 0 0 0 0 5.7878 -0.0127 3.7875 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 13 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 9 40 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 41 1 0 0 0 12 42 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 43 1 0 0 0 18 19 2 0 0 0 19 20 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00852259 > 10_S_15_9_12_11 > 37.6189 > 7.4991e-05 > 1 > 10_S_15_9_12_11 > 10_S_15_9_12_11 > ZINC00852259-254 $$$$ ZINC00855471 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 0.2630 0.9251 -0.0782 C 0 0 0 0 0 0 -0.5415 1.4508 1.1363 C 0 0 0 0 0 0 -0.5517 2.9897 1.0017 C 0 0 0 0 0 0 -1.9711 0.8893 0.9707 C 0 0 0 0 0 0 0.0645 1.0211 2.5040 C 0 0 0 0 0 0 1.2372 0.2282 2.5381 C 0 0 0 0 0 0 1.8183 -0.1824 3.7495 C 0 0 0 0 0 0 1.2210 0.2033 4.9643 C 0 0 0 0 0 0 0.0481 0.9954 4.9996 C 0 0 0 0 0 0 -0.5191 1.3970 3.7523 C 0 0 0 0 0 0 -1.6479 2.1597 3.7601 O 0 0 0 0 0 0 -0.5744 1.3958 6.3688 C 0 0 0 0 0 0 0.2162 0.8436 7.5805 C 0 0 0 0 0 0 -0.5834 2.9325 6.5387 C 0 0 0 0 0 0 -2.0056 0.8278 6.5076 C 0 0 0 0 0 0 3.0390 -1.0068 3.7154 C 0 0 0 0 0 0 3.6216 -1.4163 4.7855 N 0 0 0 0 0 0 4.7390 -2.1693 4.6415 N 0 0 0 0 0 0 5.4520 -2.6662 5.6662 C 0 0 0 0 0 0 5.1358 -2.4699 6.8399 O 0 0 0 0 0 0 6.6204 -3.4496 5.2484 C 0 0 0 0 0 0 6.9861 -3.6762 3.8552 C 0 0 0 0 0 0 8.0762 -4.4082 3.5436 C 0 0 0 0 0 0 8.9308 -5.0010 4.5752 C 0 0 0 0 0 0 9.9260 -5.6694 4.2982 O 0 0 0 0 0 0 8.5511 -4.7634 5.8643 N 0 0 0 0 0 0 7.4137 -3.9996 6.1897 C 0 0 0 0 0 0 9.3437 -5.3153 6.9651 C 0 0 0 0 0 0 0.2956 -0.1648 -0.1031 H 0 0 0 0 0 0 1.2866 1.3017 -0.0814 H 0 0 0 0 0 0 -0.1873 1.2433 -1.0193 H 0 0 0 0 0 0 -0.9166 3.3020 0.0230 H 0 0 0 0 0 0 -1.1915 3.4753 1.7358 H 0 0 0 0 0 0 0.4506 3.4009 1.1248 H 0 0 0 0 0 0 -1.9802 -0.1963 1.0717 H 0 0 0 0 0 0 -2.6704 1.2870 1.7035 H 0 0 0 0 0 0 -2.3836 1.1313 -0.0090 H 0 0 0 0 0 0 1.7230 -0.0867 1.6298 H 0 0 0 0 0 0 1.6958 -0.1310 5.8725 H 0 0 0 0 0 0 -1.9318 2.3386 4.6424 H 0 0 0 0 0 0 1.2411 1.2172 7.6031 H 0 0 0 0 0 0 -0.2416 1.1391 8.5253 H 0 0 0 0 0 0 0.2518 -0.2469 7.5815 H 0 0 0 0 0 0 -1.1985 3.4562 5.8108 H 0 0 0 0 0 0 -0.9600 3.2199 7.5212 H 0 0 0 0 0 0 0.4262 3.3366 6.4511 H 0 0 0 0 0 0 -2.0026 -0.2576 6.3980 H 0 0 0 0 0 0 -2.4262 1.0501 7.4892 H 0 0 0 0 0 0 -2.7111 1.2180 5.7777 H 0 0 0 0 0 0 3.4461 -1.2675 2.7372 H 0 0 0 0 0 0 5.0327 -2.3539 3.6978 H 0 0 0 0 0 0 6.4041 -3.2709 3.0425 H 0 0 0 0 0 0 8.3386 -4.5703 2.5091 H 0 0 0 0 0 0 7.2266 -3.8888 7.2494 H 0 0 0 0 0 0 9.3805 -6.4035 6.8966 H 0 0 0 0 0 0 10.3679 -4.9423 6.9182 H 0 0 0 0 0 0 8.9444 -5.0599 7.9466 H 0 0 0 0 0 0 1 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 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 16 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M END > ZINC00855471 > 35.035 > 8.62616e-05 > 1 > ZINC00855471-255 $$$$ ZINC00855662 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.1852 13.1661 2.5876 C 0 0 0 0 0 0 -1.6095 11.7090 2.5280 C 0 0 0 0 0 0 -1.3745 10.9780 1.3456 C 0 0 0 0 0 0 -1.7537 9.6273 1.2557 C 0 0 0 0 0 0 -2.3856 8.9961 2.3437 C 0 0 0 0 0 0 -2.6347 9.7234 3.5283 C 0 0 0 0 0 0 -2.2295 11.0766 3.6343 C 0 0 0 0 0 0 -2.4558 11.8404 4.9311 C 0 0 0 0 0 0 -3.2466 9.0917 4.5778 O 0 0 0 0 0 0 -4.6540 9.3275 4.6594 C 0 0 0 0 0 0 -5.3052 8.1631 5.4070 C 0 0 0 0 0 0 -6.4097 8.2897 5.9322 O 0 0 0 0 0 0 -4.5860 7.0340 5.4312 N 0 0 0 0 0 0 -4.9292 5.8764 6.0519 N 0 0 0 0 0 0 -4.1173 4.8752 6.0097 C 0 0 0 0 0 0 -2.7650 4.8910 5.4059 C 0 0 0 0 0 0 -1.8383 5.8876 5.7920 C 0 0 0 0 0 0 -0.5641 5.9471 5.2023 C 0 0 0 0 0 0 -0.1936 5.0060 4.2239 C 0 0 0 0 0 0 -1.0815 3.9590 3.8808 C 0 0 0 0 0 0 -2.3741 3.9106 4.4563 C 0 0 0 0 0 0 -3.3008 2.8464 4.0500 N 0 3 0 0 0 0 -3.0961 1.7214 4.4930 O 0 0 0 0 0 0 -4.2345 3.1528 3.3174 O 0 5 0 0 0 0 -0.7089 3.0194 2.9514 O 0 0 0 0 0 0 0.1650 2.0221 3.4589 C 0 0 0 0 0 0 1.0424 5.1033 3.6370 O 0 0 0 0 0 0 1.1349 5.6376 2.4018 C 0 0 0 0 0 0 0.2061 6.0955 1.7365 O 0 0 0 0 0 0 2.5596 5.6315 1.8716 C 0 0 0 0 0 0 -2.7908 7.5384 2.2340 C 0 0 0 0 0 0 -0.3352 13.2871 3.2593 H 0 0 0 0 0 0 -0.8912 13.5347 1.6045 H 0 0 0 0 0 0 -2.0036 13.7924 2.9433 H 0 0 0 0 0 0 -0.8955 11.4476 0.4986 H 0 0 0 0 0 0 -1.5565 9.0782 0.3462 H 0 0 0 0 0 0 -1.6012 12.4718 5.1717 H 0 0 0 0 0 0 -3.3402 12.4716 4.8455 H 0 0 0 0 0 0 -2.5965 11.1681 5.7770 H 0 0 0 0 0 0 -5.1083 9.4026 3.6697 H 0 0 0 0 0 0 -4.8539 10.2588 5.1895 H 0 0 0 0 0 0 -3.6862 7.0621 4.9726 H 0 0 0 0 0 0 -4.4586 3.9320 6.4390 H 0 0 0 0 0 0 -2.1079 6.6253 6.5363 H 0 0 0 0 0 0 0.1234 6.7324 5.4838 H 0 0 0 0 0 0 0.3370 1.2664 2.6925 H 0 0 0 0 0 0 1.1333 2.4373 3.7397 H 0 0 0 0 0 0 -0.2648 1.5226 4.3285 H 0 0 0 0 0 0 2.5988 6.1070 0.8917 H 0 0 0 0 0 0 2.9210 4.6081 1.7762 H 0 0 0 0 0 0 3.2171 6.1756 2.5488 H 0 0 0 0 0 0 -3.8717 7.4329 2.3254 H 0 0 0 0 0 0 -2.4876 7.1111 1.2776 H 0 0 0 0 0 0 -2.3149 6.9564 3.0210 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 31 1 0 0 0 6 7 1 0 0 0 6 9 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 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 15 16 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 27 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00855662 > 24.134 > 7.34651e-05 > 1 > ZINC00855662-256 $$$$ ZINC00855663 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -11.1138 -0.7199 2.1680 C 0 0 0 0 0 0 -10.1387 -0.9926 1.0359 C 0 0 0 0 0 0 -10.6445 -1.3412 -0.2331 C 0 0 0 0 0 0 -9.7692 -1.5963 -1.3033 C 0 0 0 0 0 0 -8.3765 -1.5152 -1.1131 C 0 0 0 0 0 0 -7.8605 -1.1839 0.1594 C 0 0 0 0 0 0 -8.7387 -0.9011 1.2341 C 0 0 0 0 0 0 -8.1799 -0.5024 2.5925 C 0 0 0 0 0 0 -6.5040 -1.1228 0.3367 O 0 0 0 0 0 0 -5.9428 -2.3495 0.8016 C 0 0 0 0 0 0 -4.4230 -2.2117 0.9079 C 0 0 0 0 0 0 -3.7462 -3.1494 1.3284 O 0 0 0 0 0 0 -3.9034 -1.0365 0.5235 N 0 0 0 0 0 0 -2.5822 -0.7373 0.5350 N 0 0 0 0 0 0 -2.2414 0.4399 0.1496 C 0 0 0 0 0 0 -0.8266 0.8753 0.1121 C 0 0 0 0 0 0 0.1956 -0.0429 0.4548 C 0 0 0 0 0 0 1.5472 0.3416 0.4332 C 0 0 0 0 0 0 1.9046 1.6504 0.0625 C 0 0 0 0 0 0 0.8975 2.5942 -0.2449 C 0 0 0 0 0 0 -0.4648 2.2049 -0.2438 C 0 0 0 0 0 0 -1.4871 3.2000 -0.5962 N 0 3 0 0 0 0 -1.7029 4.1006 0.2078 O 0 0 0 0 0 0 -2.0923 3.0498 -1.6524 O 0 5 0 0 0 0 1.2439 3.8794 -0.5845 O 0 0 0 0 0 0 1.5958 4.6955 0.5234 C 0 0 0 0 0 0 3.2294 2.0067 0.0471 O 0 0 0 0 0 0 3.8941 1.9961 -1.1249 C 0 0 0 0 0 0 3.4450 1.6373 -2.2129 O 0 0 0 0 0 0 5.3268 2.4845 -0.9833 C 0 0 0 0 0 0 -7.4422 -1.7867 -2.2770 C 0 0 0 0 0 0 -11.1005 0.3371 2.4343 H 0 0 0 0 0 0 -12.1339 -0.9816 1.8859 H 0 0 0 0 0 0 -10.8545 -1.3055 3.0502 H 0 0 0 0 0 0 -11.7104 -1.4102 -0.3960 H 0 0 0 0 0 0 -10.1741 -1.8553 -2.2708 H 0 0 0 0 0 0 -8.7263 0.3453 3.0047 H 0 0 0 0 0 0 -8.2567 -1.3368 3.2894 H 0 0 0 0 0 0 -7.1333 -0.2053 2.5336 H 0 0 0 0 0 0 -6.1757 -3.1669 0.1179 H 0 0 0 0 0 0 -6.3445 -2.6122 1.7810 H 0 0 0 0 0 0 -4.5446 -0.3260 0.1964 H 0 0 0 0 0 0 -3.0153 1.1449 -0.1581 H 0 0 0 0 0 0 -0.0476 -1.0593 0.7346 H 0 0 0 0 0 0 2.3135 -0.3763 0.6879 H 0 0 0 0 0 0 2.5315 4.3746 0.9815 H 0 0 0 0 0 0 1.7263 5.7244 0.1884 H 0 0 0 0 0 0 0.8160 4.6906 1.2864 H 0 0 0 0 0 0 5.8642 1.8744 -0.2580 H 0 0 0 0 0 0 5.8426 2.4220 -1.9413 H 0 0 0 0 0 0 5.3388 3.5214 -0.6489 H 0 0 0 0 0 0 -7.0246 -2.7903 -2.2001 H 0 0 0 0 0 0 -7.9649 -1.7060 -3.2302 H 0 0 0 0 0 0 -6.6201 -1.0705 -2.2862 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 31 1 0 0 0 6 7 1 0 0 0 6 9 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 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 15 2 0 0 0 15 16 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 27 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC00855663 > 20.2348 > 5.93592e-05 > 1 > ZINC00855663-257 $$$$ ZINC00862615 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.8457 3.4692 0.4844 C 0 0 0 0 0 0 -1.2719 2.1016 -0.0668 C 0 0 0 0 0 0 -1.9721 2.2442 -1.4264 C 0 0 0 0 0 0 -0.1254 1.2078 -0.1570 N 0 0 0 0 0 0 -0.1070 -0.1679 -0.1123 C 0 0 0 0 0 0 1.0956 -0.6953 -0.2427 N 0 0 0 0 0 0 1.0588 -2.0128 -0.1921 C 0 0 0 0 0 0 0.0110 -2.7948 -0.0320 N 0 0 0 0 0 0 -1.1219 -2.1041 0.0753 C 0 0 0 0 0 0 -1.2606 -0.7866 0.0512 N 0 0 0 0 0 0 -2.2940 -2.7698 0.2404 O 0 0 0 0 0 0 -2.3024 -4.1419 0.1280 C 0 0 0 0 0 0 -2.4459 -4.7517 -1.1355 C 0 0 0 0 0 0 -2.4643 -6.1558 -1.2485 C 0 0 0 0 0 0 -2.3499 -6.9713 -0.0961 C 0 0 0 0 0 0 -2.2231 -6.3514 1.1681 C 0 0 0 0 0 0 -2.2040 -4.9473 1.2807 C 0 0 0 0 0 0 -2.3599 -8.4605 -0.1813 C 0 0 0 0 0 0 -2.2677 -9.2018 0.7987 O 0 0 0 0 0 0 -2.4792 -8.9105 -1.4343 O 0 0 0 0 0 0 -2.5020 -10.3092 -1.6706 C 0 0 0 0 0 0 -2.6394 -10.5858 -3.1672 C 0 0 0 0 0 0 -2.7140 -9.6845 -4.0048 O 0 0 0 0 0 0 -2.6672 -11.8969 -3.4414 O 0 0 0 0 0 0 -2.7918 -12.3139 -4.7898 C 0 0 0 0 0 0 2.2856 -2.6222 -0.3269 N 0 0 0 0 0 0 2.5914 -4.0466 -0.3062 C 0 0 0 0 0 0 2.2942 -4.7015 -1.6639 C 0 0 0 0 0 0 4.0492 -4.2779 0.1145 C 0 0 0 0 0 0 -0.1341 3.9669 -0.1753 H 0 0 0 0 0 0 -1.7071 4.1287 0.5969 H 0 0 0 0 0 0 -0.3829 3.3719 1.4672 H 0 0 0 0 0 0 -1.9809 1.6619 0.6374 H 0 0 0 0 0 0 -2.3197 1.2774 -1.7928 H 0 0 0 0 0 0 -2.8454 2.8929 -1.3508 H 0 0 0 0 0 0 -1.3073 2.6676 -2.1798 H 0 0 0 0 0 0 0.7855 1.6185 -0.2794 H 0 0 0 0 0 0 -2.5328 -4.1410 -2.0221 H 0 0 0 0 0 0 -2.5658 -6.5954 -2.2309 H 0 0 0 0 0 0 -2.1370 -6.9540 2.0616 H 0 0 0 0 0 0 -2.1037 -4.4868 2.2526 H 0 0 0 0 0 0 -1.5827 -10.7679 -1.3042 H 0 0 0 0 0 0 -3.3399 -10.7664 -1.1428 H 0 0 0 0 0 0 -3.7204 -11.9444 -5.2270 H 0 0 0 0 0 0 -1.9566 -11.9481 -5.3887 H 0 0 0 0 0 0 -2.7990 -13.4024 -4.8441 H 0 0 0 0 0 0 3.0480 -1.9749 -0.4409 H 0 0 0 0 0 0 1.9474 -4.5115 0.4430 H 0 0 0 0 0 0 2.8943 -4.2646 -2.4625 H 0 0 0 0 0 0 2.5037 -5.7712 -1.6365 H 0 0 0 0 0 0 1.2434 -4.5875 -1.9341 H 0 0 0 0 0 0 4.2498 -3.8483 1.0967 H 0 0 0 0 0 0 4.2713 -5.3439 0.1769 H 0 0 0 0 0 0 4.7493 -3.8369 -0.5958 H 0 0 0 0 0 0 1 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 37 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 26 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 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 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 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 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00862615 > -187.434 > 7.18181e-05 > 1 > ZINC00862615-258 $$$$ ZINC00862616 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.3148 -0.0419 -6.0449 C 0 0 0 0 0 0 0.3896 -0.4323 -4.5649 C 0 0 0 0 0 0 0.2336 -1.8654 -4.3721 N 0 0 0 0 0 0 0.2513 -2.5382 -3.1747 C 0 0 0 0 0 0 0.0822 -3.8417 -3.2758 N 0 0 0 0 0 0 0.1098 -4.4277 -2.0947 C 0 0 0 0 0 0 0.2778 -3.8784 -0.9074 N 0 0 0 0 0 0 0.4319 -2.5641 -0.9840 C 0 0 0 0 0 0 0.4322 -1.8176 -2.0869 N 0 0 0 0 0 0 0.6091 -1.9699 0.2245 O 0 0 0 0 0 0 0.7520 -0.6019 0.2836 C 0 0 0 0 0 0 -0.3787 0.2227 0.4544 C 0 0 0 0 0 0 -0.2307 1.6216 0.5297 C 0 0 0 0 0 0 1.0489 2.2167 0.4460 C 0 0 0 0 0 0 2.1816 1.3812 0.2892 C 0 0 0 0 0 0 2.0335 -0.0179 0.2142 C 0 0 0 0 0 0 1.1693 3.7016 0.5232 C 0 0 0 0 0 0 0.2039 4.4577 0.6474 O 0 0 0 0 0 0 2.4498 4.1314 0.4647 O 0 0 0 0 0 0 2.7429 5.5269 0.4673 C 0 0 1 0 0 0 2.1193 6.0271 1.2101 H 0 0 0 0 0 0 4.2158 5.7070 0.8650 C 0 0 0 0 0 0 2.4539 6.1579 -0.9077 C 0 0 0 0 0 0 2.2827 5.4801 -1.9226 O 0 0 0 0 0 0 2.4467 7.4977 -0.8656 O 0 0 0 0 0 0 2.1886 8.2192 -2.0570 C 0 0 0 0 0 0 -0.0610 -5.7902 -2.1350 N 0 0 0 0 0 0 -0.0793 -6.7005 -1.0015 C 0 0 0 0 0 0 -0.2942 -8.1537 -1.4384 C 0 0 0 0 0 0 0.4345 1.0356 -6.1625 H 0 0 0 0 0 0 1.1021 -0.5247 -6.6248 H 0 0 0 0 0 0 -0.6467 -0.3147 -6.4811 H 0 0 0 0 0 0 -0.3857 0.0857 -3.9979 H 0 0 0 0 0 0 1.3456 -0.1218 -4.1401 H 0 0 0 0 0 0 0.0914 -2.4532 -5.1767 H 0 0 0 0 0 0 -1.3628 -0.2178 0.5186 H 0 0 0 0 0 0 -1.1093 2.2400 0.6501 H 0 0 0 0 0 0 3.1743 1.8017 0.2200 H 0 0 0 0 0 0 2.9046 -0.6447 0.0922 H 0 0 0 0 0 0 4.8791 5.2161 0.1520 H 0 0 0 0 0 0 4.4884 6.7620 0.9055 H 0 0 0 0 0 0 4.4067 5.2785 1.8487 H 0 0 0 0 0 0 2.9394 7.9971 -2.8166 H 0 0 0 0 0 0 1.2051 7.9689 -2.4571 H 0 0 0 0 0 0 2.2125 9.2902 -1.8565 H 0 0 0 0 0 0 -0.1861 -6.1636 -3.0615 H 0 0 0 0 0 0 0.8622 -6.6047 -0.4584 H 0 0 0 0 0 0 -0.8692 -6.3916 -0.3152 H 0 0 0 0 0 0 -1.2455 -8.2775 -1.9571 H 0 0 0 0 0 0 0.5023 -8.4926 -2.1017 H 0 0 0 0 0 0 -0.3041 -8.8165 -0.5725 H 0 0 0 0 0 0 1 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 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 27 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 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 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 40 1 0 0 0 22 41 1 0 0 0 22 42 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 26 44 1 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 28 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 > ZINC00862616 > 20_S_19_23_22_21 > -195.379 > 7.90507e-05 > 1 > 20_S_19_23_22_21 > 20_S_19_23_22_21 > ZINC00862616-259 $$$$ ZINC00864379 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 2.2283 -0.9514 2.3342 C 0 0 0 0 0 0 0.8588 -1.4651 2.7986 C 0 0 0 0 0 0 0.6845 -2.9670 2.5449 C 0 0 0 0 0 0 0.7269 -1.2486 4.1962 O 0 0 0 0 0 0 0.0636 -0.1768 4.6718 C 0 0 0 0 0 0 -0.4468 0.7110 3.9830 O 0 0 0 0 0 0 -0.0805 -0.2200 6.2016 C 0 0 2 0 0 0 0.6088 -0.9806 6.5688 H 0 0 0 0 0 0 -1.5126 -0.5820 6.6967 C 0 0 1 0 0 0 -1.4257 -0.7468 7.7725 H 0 0 0 0 0 0 -2.5380 0.5876 6.5374 C 0 0 2 0 0 0 -2.6170 0.7995 5.4713 H 0 0 0 0 0 0 -2.0285 1.9086 7.2191 C 0 0 1 0 0 0 -0.6097 2.2850 6.7290 C 0 0 0 0 0 0 0.3840 1.1198 6.7746 C 0 0 0 0 0 0 1.5155 1.2669 7.2380 O 0 0 0 0 0 0 -2.9645 3.1115 6.9822 C 0 0 0 0 0 0 -1.9479 1.7480 8.6271 O 0 0 0 0 0 0 -3.9695 0.1887 6.9658 C 0 0 0 0 0 0 -4.1906 -0.5800 7.9035 O 0 0 0 0 0 0 -4.9141 0.7662 6.1941 O 0 0 0 0 0 0 -6.2915 0.5007 6.4195 C 0 0 0 0 0 0 -6.9863 0.4508 5.0540 C 0 0 0 0 0 0 -6.8752 1.5928 7.3268 C 0 0 0 0 0 0 -1.9702 -1.9268 6.1098 C 0 0 0 0 0 0 -2.6146 -2.0011 4.8525 C 0 0 0 0 0 0 -3.0041 -3.2456 4.3264 C 0 0 0 0 0 0 -2.7532 -4.4206 5.0546 C 0 0 0 0 0 0 -2.1198 -4.3737 6.3107 C 0 0 0 0 0 0 -1.7279 -3.1160 6.8325 C 0 0 0 0 0 0 -1.9223 -5.5825 6.9463 O 0 0 0 0 0 0 -1.3470 -5.5631 8.2446 C 0 0 0 0 0 0 -3.1190 -5.6324 4.5563 O 0 0 0 0 0 0 3.0400 -1.4543 2.8606 H 0 0 0 0 0 0 2.3671 -1.1174 1.2658 H 0 0 0 0 0 0 2.3256 0.1193 2.5162 H 0 0 0 0 0 0 0.0747 -0.9388 2.2513 H 0 0 0 0 0 0 -0.2942 -3.3080 2.8848 H 0 0 0 0 0 0 0.7639 -3.1988 1.4828 H 0 0 0 0 0 0 1.4393 -3.5497 3.0736 H 0 0 0 0 0 0 -0.2045 3.1139 7.3094 H 0 0 0 0 0 0 -0.6575 2.6318 5.6966 H 0 0 0 0 0 0 -3.9404 2.9739 7.4497 H 0 0 0 0 0 0 -2.5464 4.0345 7.3854 H 0 0 0 0 0 0 -3.1335 3.2713 5.9163 H 0 0 0 0 0 0 -1.7011 2.5667 9.0333 H 0 0 0 0 0 0 -6.4217 -0.4714 6.8987 H 0 0 0 0 0 0 -6.5584 -0.3343 4.4300 H 0 0 0 0 0 0 -6.8824 1.3957 4.5199 H 0 0 0 0 0 0 -8.0506 0.2416 5.1632 H 0 0 0 0 0 0 -7.9369 1.4248 7.5083 H 0 0 0 0 0 0 -6.3743 1.6022 8.2955 H 0 0 0 0 0 0 -6.7618 2.5818 6.8824 H 0 0 0 0 0 0 -2.8077 -1.1086 4.2753 H 0 0 0 0 0 0 -3.4925 -3.3016 3.3648 H 0 0 0 0 0 0 -1.2376 -3.0428 7.7907 H 0 0 0 0 0 0 -1.2857 -6.5818 8.6272 H 0 0 0 0 0 0 -0.3347 -5.1572 8.2256 H 0 0 0 0 0 0 -1.9553 -4.9854 8.9422 H 0 0 0 0 0 0 -2.8824 -6.2918 5.1948 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 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 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 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 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 17 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 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 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC00864379 > 7_R_5_15_9_8 > 9_R_25_7_11_10 > 11_R_19_13_9_12 > 13_S_18_11_14_17 > 17.5586 > 7.6298e-05 > 1 > 7_R_5_15_9_8 > 9_R_25_7_11_10 > 11_R_19_13_9_12 > 13_S_18_11_14_17 > 7_R_5_15_9_8 > 9_R_25_7_11_10 > 11_R_19_13_9_12 > 13_S_18_11_14_17 > ZINC00864379-260 $$$$ ZINC00864457 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -7.5150 3.6666 -6.1559 C 0 0 0 0 0 0 -7.0766 4.3168 -4.8602 C 0 0 0 0 0 0 -7.9408 5.2008 -4.1847 C 0 0 0 0 0 0 -7.5323 5.8059 -2.9805 C 0 0 0 0 0 0 -6.2571 5.5355 -2.4354 C 0 0 0 0 0 0 -5.3872 4.6618 -3.1306 C 0 0 0 0 0 0 -5.7966 4.0538 -4.3333 C 0 0 0 0 0 0 -5.8783 6.1609 -1.1343 C 0 0 0 0 0 0 -6.3617 7.2381 -0.7848 O 0 0 0 0 0 0 -4.9609 5.4108 -0.2473 C 0 0 0 0 0 0 -3.9248 5.9149 0.4311 C 0 0 0 0 0 0 -3.3306 4.8729 1.2285 C 0 0 0 0 0 0 -2.3448 4.9810 1.9548 O 0 0 0 0 0 0 -4.0413 3.7502 1.0082 N 0 0 0 0 0 0 -5.1383 3.9413 0.0561 C 0 0 1 0 0 0 -4.9213 3.3432 -0.8283 H 0 0 0 0 0 0 -6.5245 3.5791 0.5834 C 0 0 0 0 0 0 -6.8646 3.7552 1.9433 C 0 0 0 0 0 0 -8.1539 3.4201 2.3967 C 0 0 0 0 0 0 -9.1066 2.9193 1.4921 C 0 0 0 0 0 0 -8.7934 2.7484 0.1303 C 0 0 0 0 0 0 -7.4907 3.0774 -0.3160 C 0 0 0 0 0 0 -9.7980 2.2636 -0.6818 O 0 0 0 0 0 0 -9.5481 2.2019 -2.0792 C 0 0 0 0 0 0 -10.3575 2.5945 1.9166 O 0 0 0 0 0 0 -3.6888 2.4184 1.4925 C 0 0 0 0 0 0 -2.5280 1.8326 0.6751 C 0 0 1 0 0 0 -1.6455 2.4728 0.7401 H 0 0 0 0 0 0 -2.1529 0.4021 1.0556 C 0 0 0 0 0 0 -1.5970 -0.1836 -0.2360 C 0 0 0 0 0 0 -1.9399 0.8582 -1.3036 C 0 0 0 0 0 0 -2.9033 1.6991 -0.6866 O 0 0 0 0 0 0 -3.4519 7.1698 0.4329 O 0 0 0 0 0 0 -7.2400 4.2955 -7.0030 H 0 0 0 0 0 0 -7.0425 2.6923 -6.2834 H 0 0 0 0 0 0 -8.5955 3.5210 -6.1730 H 0 0 0 0 0 0 -8.9206 5.4203 -4.5846 H 0 0 0 0 0 0 -8.2078 6.4770 -2.4671 H 0 0 0 0 0 0 -4.3936 4.4568 -2.7586 H 0 0 0 0 0 0 -5.1200 3.3900 -4.8527 H 0 0 0 0 0 0 -6.1470 4.1490 2.6482 H 0 0 0 0 0 0 -8.4165 3.5517 3.4362 H 0 0 0 0 0 0 -7.2142 2.9570 -1.3526 H 0 0 0 0 0 0 -9.2978 3.1836 -2.4834 H 0 0 0 0 0 0 -8.7447 1.5013 -2.3108 H 0 0 0 0 0 0 -10.4451 1.8545 -2.5915 H 0 0 0 0 0 0 -10.8528 2.2914 1.1675 H 0 0 0 0 0 0 -4.5592 1.7640 1.4343 H 0 0 0 0 0 0 -3.4136 2.4784 2.5466 H 0 0 0 0 0 0 -3.0401 -0.1573 1.3554 H 0 0 0 0 0 0 -1.4403 0.3663 1.8804 H 0 0 0 0 0 0 -2.0686 -1.1423 -0.4549 H 0 0 0 0 0 0 -0.5199 -0.3448 -0.1816 H 0 0 0 0 0 0 -1.0597 1.4493 -1.5615 H 0 0 0 0 0 0 -2.3297 0.4113 -2.2187 H 0 0 0 0 0 0 -2.7313 7.1798 1.0506 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 26 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC00864457 > 15_S_14_10_17_16 > 27_R_32_26_29_28 > 32.4456 > 5.82565e-05 > 1 > 15_S_14_10_17_16 > 27_R_32_26_29_28 > 15_S_14_10_17_16 > 27_R_32_26_29_28 > ZINC00864457-261 $$$$ ZINC00864457 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.1986 3.6889 -5.9441 C 0 0 0 0 0 0 -4.0967 4.2001 -4.8372 C 0 0 0 0 0 0 -5.3870 3.6607 -4.6651 C 0 0 0 0 0 0 -6.2199 4.1370 -3.6345 C 0 0 0 0 0 0 -5.7685 5.1469 -2.7574 C 0 0 0 0 0 0 -4.4882 5.7122 -2.9601 C 0 0 0 0 0 0 -3.6520 5.2308 -3.9857 C 0 0 0 0 0 0 -6.7016 5.6492 -1.7106 C 0 0 0 0 0 0 -7.8029 6.1162 -1.9973 O 0 0 0 0 0 0 -6.3845 5.4095 -0.2243 C 0 0 2 0 0 0 -5.0829 6.0734 0.1780 C 0 0 0 0 0 0 -4.0673 4.9857 0.5037 C 0 0 0 0 0 0 -2.8724 5.1570 0.7463 O 0 0 0 0 0 0 -4.7180 3.8168 0.4352 N 0 0 0 0 0 0 -6.1486 3.9238 0.1322 C 0 0 1 0 0 0 -6.3532 3.2766 -0.7232 H 0 0 0 0 0 0 -7.0719 3.4901 1.2699 C 0 0 0 0 0 0 -6.6381 3.4507 2.6156 C 0 0 0 0 0 0 -7.5265 3.0572 3.6329 C 0 0 0 0 0 0 -8.8500 2.7101 3.3121 C 0 0 0 0 0 0 -9.3077 2.7523 1.9818 C 0 0 0 0 0 0 -8.4065 3.1457 0.9620 C 0 0 0 0 0 0 -10.6251 2.4010 1.7709 O 0 0 0 0 0 0 -11.1324 2.4815 0.4466 C 0 0 0 0 0 0 -9.7183 2.3295 4.2875 O 0 0 0 0 0 0 -4.0833 2.5072 0.5740 C 0 0 0 0 0 0 -3.4398 2.0709 -0.7484 C 0 0 1 0 0 0 -2.7397 2.8275 -1.1102 H 0 0 0 0 0 0 -2.7432 0.7108 -0.6876 C 0 0 0 0 0 0 -2.9486 0.1259 -2.0797 C 0 0 0 0 0 0 -3.8379 1.1472 -2.7879 C 0 0 0 0 0 0 -4.4453 1.8645 -1.7255 O 0 0 0 0 0 0 -4.8916 7.2903 0.2275 O 0 0 0 0 0 0 -3.3303 4.2915 -6.8431 H 0 0 0 0 0 0 -2.1505 3.7380 -5.6474 H 0 0 0 0 0 0 -3.4306 2.6518 -6.1881 H 0 0 0 0 0 0 -5.7453 2.8820 -5.3231 H 0 0 0 0 0 0 -7.2117 3.7227 -3.5195 H 0 0 0 0 0 0 -4.1364 6.5327 -2.3509 H 0 0 0 0 0 0 -2.6735 5.6683 -4.1249 H 0 0 0 0 0 0 -5.6281 3.7181 2.8901 H 0 0 0 0 0 0 -7.1965 3.0231 4.6612 H 0 0 0 0 0 0 -8.7233 3.1910 -0.0688 H 0 0 0 0 0 0 -11.0660 3.4975 0.0545 H 0 0 0 0 0 0 -10.6068 1.8001 -0.2237 H 0 0 0 0 0 0 -12.1845 2.1969 0.4458 H 0 0 0 0 0 0 -10.5558 2.1432 3.8847 H 0 0 0 0 0 0 -4.8193 1.7691 0.8949 H 0 0 0 0 0 0 -3.3268 2.5509 1.3596 H 0 0 0 0 0 0 -3.2176 0.0653 0.0528 H 0 0 0 0 0 0 -1.6900 0.8058 -0.4210 H 0 0 0 0 0 0 -3.4512 -0.8396 -2.0115 H 0 0 0 0 0 0 -2.0093 -0.0213 -2.6136 H 0 0 0 0 0 0 -3.2348 1.8305 -3.3876 H 0 0 0 0 0 0 -4.5805 0.6856 -3.4392 H 0 0 0 0 0 0 -7.1892 5.8340 0.3756 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 56 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00864457 > 10_R_11_8_15_56 > 15_R_14_17_10_16 > 27_R_32_26_29_28 > 22.9064 > 6.92064e-05 > 1 > 10_R_11_8_15_56 > 15_R_14_17_10_16 > 27_R_32_26_29_28 > 10_R_11_8_15_56 > 15_R_14_17_10_16 > 27_R_32_26_29_28 > ZINC00864457-262 $$$$ ZINC00864457 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.5291 3.8682 -5.6607 C 0 0 0 0 0 0 -7.6805 4.4515 -4.5502 C 0 0 0 0 0 0 -8.1980 5.4741 -3.7296 C 0 0 0 0 0 0 -7.4073 6.0240 -2.7022 C 0 0 0 0 0 0 -6.0981 5.5515 -2.4778 C 0 0 0 0 0 0 -5.5808 4.5331 -3.3073 C 0 0 0 0 0 0 -6.3680 3.9835 -4.3376 C 0 0 0 0 0 0 -5.2802 6.1345 -1.4065 C 0 0 0 0 0 0 -4.9864 7.4300 -1.6118 O 0 0 0 0 0 0 -4.7842 5.4251 -0.3650 C 0 0 0 0 0 0 -3.8698 5.9560 0.6433 C 0 0 0 0 0 0 -3.4427 4.7906 1.5321 C 0 0 0 0 0 0 -2.6349 4.8399 2.4611 O 0 0 0 0 0 0 -4.0852 3.7045 1.0754 N 0 0 0 0 0 0 -5.0101 3.9595 -0.0316 C 0 0 1 0 0 0 -4.7027 3.3492 -0.8815 H 0 0 0 0 0 0 -6.4616 3.6541 0.3375 C 0 0 0 0 0 0 -7.0037 4.0812 1.5713 C 0 0 0 0 0 0 -8.3415 3.7915 1.8947 C 0 0 0 0 0 0 -9.1411 3.0760 0.9873 C 0 0 0 0 0 0 -8.6249 2.6424 -0.2482 C 0 0 0 0 0 0 -7.2763 2.9373 -0.5667 C 0 0 0 0 0 0 -9.4911 1.9471 -1.0670 O 0 0 0 0 0 0 -9.0124 1.5300 -2.3367 C 0 0 0 0 0 0 -10.4362 2.7880 1.2873 O 0 0 0 0 0 0 -3.8538 2.3407 1.5463 C 0 0 0 0 0 0 -2.5729 1.7655 0.9255 C 0 0 1 0 0 0 -1.7078 2.3820 1.1800 H 0 0 0 0 0 0 -2.2939 0.3106 1.2958 C 0 0 0 0 0 0 -1.5241 -0.2277 0.0966 C 0 0 0 0 0 0 -1.6522 0.8712 -0.9611 C 0 0 0 0 0 0 -2.6996 1.7041 -0.4862 O 0 0 0 0 0 0 -3.4917 7.1261 0.7570 O 0 0 0 0 0 0 -8.4440 4.4805 -6.5588 H 0 0 0 0 0 0 -8.2133 2.8537 -5.9051 H 0 0 0 0 0 0 -9.5788 3.8325 -5.3674 H 0 0 0 0 0 0 -9.2001 5.8465 -3.8862 H 0 0 0 0 0 0 -7.8071 6.8118 -2.0801 H 0 0 0 0 0 0 -4.5708 4.1781 -3.1636 H 0 0 0 0 0 0 -5.9556 3.2090 -4.9682 H 0 0 0 0 0 0 -6.4051 4.6333 2.2808 H 0 0 0 0 0 0 -8.7572 4.1170 2.8372 H 0 0 0 0 0 0 -6.8493 2.6254 -1.5072 H 0 0 0 0 0 0 -8.7083 2.3819 -2.9442 H 0 0 0 0 0 0 -8.1750 0.8376 -2.2407 H 0 0 0 0 0 0 -9.8088 1.0127 -2.8713 H 0 0 0 0 0 0 -10.8077 2.3130 0.5561 H 0 0 0 0 0 0 -4.7093 1.7124 1.2957 H 0 0 0 0 0 0 -3.7767 2.3389 2.6349 H 0 0 0 0 0 0 -3.2286 -0.2410 1.4048 H 0 0 0 0 0 0 -1.7411 0.2205 2.2315 H 0 0 0 0 0 0 -1.9639 -1.1630 -0.2514 H 0 0 0 0 0 0 -0.4770 -0.4182 0.3347 H 0 0 0 0 0 0 -0.7313 1.4532 -1.0252 H 0 0 0 0 0 0 -1.8753 0.4775 -1.9531 H 0 0 0 0 0 0 -4.4333 7.7239 -0.8956 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 56 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00864457 > 15_S_14_10_17_16 > 27_R_32_26_29_28 > 36.5274 > 8.88981e-05 > 1 > 15_S_14_10_17_16 > 27_R_32_26_29_28 > 15_S_14_10_17_16 > 27_R_32_26_29_28 > ZINC00864457-263 $$$$ ZINC00864458 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.0493 2.4652 -3.5443 C 0 0 0 0 0 0 -0.0227 2.9424 -2.5868 C 0 0 0 0 0 0 -1.3769 2.9305 -2.9759 C 0 0 0 0 0 0 -2.3729 3.3792 -2.0870 C 0 0 0 0 0 0 -2.0268 3.8389 -0.7940 C 0 0 0 0 0 0 -0.6648 3.8630 -0.4191 C 0 0 0 0 0 0 0.3317 3.4174 -1.3086 C 0 0 0 0 0 0 -3.0577 4.2760 0.1924 C 0 0 0 0 0 0 -2.7932 5.1100 1.0586 O 0 0 0 0 0 0 -4.3821 3.6169 0.1429 C 0 0 0 0 0 0 -5.5724 4.2153 0.2442 C 0 0 0 0 0 0 -6.6085 3.2143 0.2312 C 0 0 0 0 0 0 -7.8170 3.4239 0.3143 O 0 0 0 0 0 0 -6.0052 2.0131 0.1222 N 0 0 0 0 0 0 -4.5443 2.1206 0.0290 C 0 0 2 0 0 0 -4.2435 1.8050 -0.9692 H 0 0 0 0 0 0 -3.7653 1.3227 1.0711 C 0 0 0 0 0 0 -4.2448 1.1731 2.3912 C 0 0 0 0 0 0 -3.5013 0.4368 3.3319 C 0 0 0 0 0 0 -2.2740 -0.1391 2.9590 C 0 0 0 0 0 0 -1.7691 0.0125 1.6537 C 0 0 0 0 0 0 -2.5289 0.7445 0.7095 C 0 0 0 0 0 0 -0.5497 -0.5753 1.3872 O 0 0 0 0 0 0 0.0499 -0.3141 0.1258 C 0 0 0 0 0 0 -1.5441 -0.8510 3.8594 O 0 0 0 0 0 0 -6.7010 0.7274 0.0146 C 0 0 0 0 0 0 -6.2031 -0.1009 -1.1803 C 0 0 1 0 0 0 -5.1605 -0.3895 -1.0373 H 0 0 0 0 0 0 -7.0195 -1.3639 -1.4476 C 0 0 0 0 0 0 -6.8052 -1.5573 -2.9322 C 0 0 0 0 0 0 -6.8333 -0.1184 -3.4357 C 0 0 0 0 0 0 -6.2800 0.6644 -2.3814 O 0 0 0 0 0 0 -5.8480 5.5221 0.3647 O 0 0 0 0 0 0 1.4150 3.2992 -4.1438 H 0 0 0 0 0 0 1.8927 2.0362 -3.0025 H 0 0 0 0 0 0 0.6596 1.7022 -4.2187 H 0 0 0 0 0 0 -1.6572 2.5850 -3.9610 H 0 0 0 0 0 0 -3.4019 3.3778 -2.4172 H 0 0 0 0 0 0 -0.3813 4.2186 0.5625 H 0 0 0 0 0 0 1.3680 3.4434 -1.0026 H 0 0 0 0 0 0 -5.1800 1.6210 2.6949 H 0 0 0 0 0 0 -3.8665 0.3180 4.3416 H 0 0 0 0 0 0 -2.1728 0.8807 -0.3005 H 0 0 0 0 0 0 1.0306 -0.7880 0.0871 H 0 0 0 0 0 0 -0.5455 -0.7226 -0.6916 H 0 0 0 0 0 0 0.1950 0.7552 -0.0334 H 0 0 0 0 0 0 -0.7487 -1.1400 3.4328 H 0 0 0 0 0 0 -6.5655 0.1685 0.9405 H 0 0 0 0 0 0 -7.7749 0.8945 -0.0868 H 0 0 0 0 0 0 -6.6922 -2.2158 -0.8506 H 0 0 0 0 0 0 -8.0781 -1.1924 -1.2464 H 0 0 0 0 0 0 -7.5627 -2.1870 -3.3998 H 0 0 0 0 0 0 -5.8263 -2.0015 -3.1176 H 0 0 0 0 0 0 -7.8610 0.2056 -3.6061 H 0 0 0 0 0 0 -6.2787 0.0116 -4.3654 H 0 0 0 0 0 0 -6.7913 5.5848 0.4521 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 26 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC00864458 > 15_R_14_10_17_16 > 27_R_32_26_29_28 > 34.5372 > 9.06874e-05 > 1 > 15_R_14_10_17_16 > 27_R_32_26_29_28 > 15_R_14_10_17_16 > 27_R_32_26_29_28 > ZINC00864458-264 $$$$ ZINC00864458 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.7348 2.6171 -5.2917 C 0 0 0 0 0 0 -1.1856 2.9645 -3.8882 C 0 0 0 0 0 0 -2.5575 2.9981 -3.5737 C 0 0 0 0 0 0 -2.9792 3.3280 -2.2720 C 0 0 0 0 0 0 -2.0351 3.6056 -1.2542 C 0 0 0 0 0 0 -0.6616 3.6003 -1.5915 C 0 0 0 0 0 0 -0.2377 3.2763 -2.8948 C 0 0 0 0 0 0 -2.4118 3.9535 0.1529 C 0 0 0 0 0 0 -1.6890 4.6622 0.8533 O 0 0 0 0 0 0 -3.6267 3.2978 0.8336 C 0 0 1 0 0 0 -4.9317 3.9416 0.4068 C 0 0 0 0 0 0 -5.8706 2.8447 -0.0811 C 0 0 0 0 0 0 -7.0266 3.0072 -0.4730 O 0 0 0 0 0 0 -5.1840 1.6919 -0.0352 N 0 0 0 0 0 0 -3.8399 1.7941 0.5426 C 0 0 2 0 0 0 -3.1342 1.4295 -0.2048 H 0 0 0 0 0 0 -3.6283 0.9635 1.8059 C 0 0 0 0 0 0 -4.6994 0.6415 2.6708 C 0 0 0 0 0 0 -4.4654 -0.1160 3.8327 C 0 0 0 0 0 0 -3.1625 -0.5448 4.1389 C 0 0 0 0 0 0 -2.0784 -0.2242 3.3003 C 0 0 0 0 0 0 -2.3218 0.5352 2.1294 C 0 0 0 0 0 0 -0.8381 -0.6841 3.6922 O 0 0 0 0 0 0 0.2865 -0.3261 2.9020 C 0 0 0 0 0 0 -2.9244 -1.2772 5.2600 O 0 0 0 0 0 0 -5.6610 0.4282 -0.6011 C 0 0 0 0 0 0 -5.0920 0.2036 -2.0167 C 0 0 1 0 0 0 -4.0078 0.0970 -1.9642 H 0 0 0 0 0 0 -5.7070 -0.9850 -2.7477 C 0 0 0 0 0 0 -6.9820 -0.4109 -3.3422 C 0 0 0 0 0 0 -6.7036 1.0916 -3.4434 C 0 0 0 0 0 0 -5.4164 1.2937 -2.8660 O 0 0 0 0 0 0 -5.1922 5.1442 0.4759 O 0 0 0 0 0 0 -0.6664 3.5204 -5.8983 H 0 0 0 0 0 0 0.2436 2.1360 -5.2795 H 0 0 0 0 0 0 -1.4390 1.9351 -5.7692 H 0 0 0 0 0 0 -3.2985 2.7781 -4.3299 H 0 0 0 0 0 0 -4.0408 3.3666 -2.0970 H 0 0 0 0 0 0 0.0815 3.8415 -0.8435 H 0 0 0 0 0 0 0.8176 3.2732 -3.1279 H 0 0 0 0 0 0 -5.7081 0.9664 2.4598 H 0 0 0 0 0 0 -5.2827 -0.3669 4.4934 H 0 0 0 0 0 0 -1.5135 0.8001 1.4651 H 0 0 0 0 0 0 1.1895 -0.7376 3.3531 H 0 0 0 0 0 0 0.2094 -0.7312 1.8921 H 0 0 0 0 0 0 0.4092 0.7567 2.8492 H 0 0 0 0 0 0 -1.9958 -1.4619 5.3060 H 0 0 0 0 0 0 -5.3676 -0.3985 0.0461 H 0 0 0 0 0 0 -6.7523 0.4187 -0.6173 H 0 0 0 0 0 0 -5.0400 -1.2983 -3.5520 H 0 0 0 0 0 0 -5.8817 -1.8472 -2.1032 H 0 0 0 0 0 0 -7.8286 -0.5873 -2.6775 H 0 0 0 0 0 0 -7.2199 -0.8547 -4.3094 H 0 0 0 0 0 0 -7.4526 1.6637 -2.8941 H 0 0 0 0 0 0 -6.7055 1.4407 -4.4763 H 0 0 0 0 0 0 -3.5371 3.4604 1.9077 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 56 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00864458 > 10_S_11_8_15_56 > 15_S_14_17_10_16 > 27_R_32_26_29_28 > 26.1502 > 9.59182e-05 > 1 > 10_S_11_8_15_56 > 15_S_14_17_10_16 > 27_R_32_26_29_28 > 10_S_11_8_15_56 > 15_S_14_17_10_16 > 27_R_32_26_29_28 > ZINC00864458-265 $$$$ ZINC00864458 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.5425 2.3262 -2.5016 C 0 0 0 0 0 0 0.2533 2.8785 -1.9300 C 0 0 0 0 0 0 -0.9498 2.7743 -2.6573 C 0 0 0 0 0 0 -2.1445 3.2949 -2.1232 C 0 0 0 0 0 0 -2.1488 3.9204 -0.8579 C 0 0 0 0 0 0 -0.9407 4.0336 -0.1405 C 0 0 0 0 0 0 0.2546 3.5103 -0.6701 C 0 0 0 0 0 0 -3.3901 4.4692 -0.2982 C 0 0 0 0 0 0 -3.3806 5.8098 -0.2025 O 0 0 0 0 0 0 -4.4743 3.7173 0.0060 C 0 0 0 0 0 0 -5.7578 4.2488 0.4532 C 0 0 0 0 0 0 -6.7269 3.0745 0.5642 C 0 0 0 0 0 0 -7.9064 3.1438 0.9140 O 0 0 0 0 0 0 -6.0450 1.9714 0.2119 N 0 0 0 0 0 0 -4.6268 2.2089 -0.0853 C 0 0 2 0 0 0 -4.4301 1.9178 -1.1174 H 0 0 0 0 0 0 -3.6973 1.4549 0.8647 C 0 0 0 0 0 0 -3.9098 1.4824 2.2617 C 0 0 0 0 0 0 -3.0464 0.7808 3.1223 C 0 0 0 0 0 0 -1.9686 0.0525 2.5903 C 0 0 0 0 0 0 -1.7344 0.0136 1.2029 C 0 0 0 0 0 0 -2.6088 0.7218 0.3423 C 0 0 0 0 0 0 -0.6508 -0.7296 0.7820 O 0 0 0 0 0 0 -0.3635 -0.7557 -0.6081 C 0 0 0 0 0 0 -1.1267 -0.6316 3.4108 O 0 0 0 0 0 0 -6.6265 0.6252 0.1599 C 0 0 0 0 0 0 -6.2178 -0.1415 -1.1081 C 0 0 1 0 0 0 -5.1451 -0.3408 -1.1066 H 0 0 0 0 0 0 -6.9519 -1.4675 -1.2995 C 0 0 0 0 0 0 -6.9300 -1.6156 -2.8044 C 0 0 0 0 0 0 -7.1501 -0.1762 -3.2559 C 0 0 0 0 0 0 -6.5129 0.6313 -2.2699 O 0 0 0 0 0 0 -6.0246 5.4303 0.6944 O 0 0 0 0 0 0 2.1047 3.1199 -2.9943 H 0 0 0 0 0 0 2.1648 1.9035 -1.7121 H 0 0 0 0 0 0 1.3452 1.5408 -3.2316 H 0 0 0 0 0 0 -0.9609 2.3047 -3.6303 H 0 0 0 0 0 0 -3.0581 3.2239 -2.6950 H 0 0 0 0 0 0 -0.9328 4.5219 0.8233 H 0 0 0 0 0 0 1.1714 3.6028 -0.1057 H 0 0 0 0 0 0 -4.7322 2.0383 2.6877 H 0 0 0 0 0 0 -3.2075 0.8001 4.1904 H 0 0 0 0 0 0 -2.4549 0.7202 -0.7256 H 0 0 0 0 0 0 0.5253 -1.3619 -0.7821 H 0 0 0 0 0 0 -1.1821 -1.1986 -1.1769 H 0 0 0 0 0 0 -0.1589 0.2443 -0.9896 H 0 0 0 0 0 0 -0.4629 -1.0436 2.8744 H 0 0 0 0 0 0 -6.3212 0.0710 1.0480 H 0 0 0 0 0 0 -7.7155 0.6907 0.1999 H 0 0 0 0 0 0 -6.4736 -2.2972 -0.7779 H 0 0 0 0 0 0 -7.9834 -1.3949 -0.9511 H 0 0 0 0 0 0 -7.6891 -2.3011 -3.1822 H 0 0 0 0 0 0 -5.9523 -1.9684 -3.1354 H 0 0 0 0 0 0 -8.2148 0.0616 -3.2649 H 0 0 0 0 0 0 -6.7514 0.0172 -4.2521 H 0 0 0 0 0 0 -4.2257 6.0871 0.1354 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 56 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00864458 > 15_R_14_10_17_16 > 27_R_32_26_29_28 > 38.7932 > 5.22177e-05 > 1 > 15_R_14_10_17_16 > 27_R_32_26_29_28 > 15_R_14_10_17_16 > 27_R_32_26_29_28 > ZINC00864458-266 $$$$ ZINC00864459 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.1585 1.5812 -5.0435 C 0 0 0 0 0 0 -0.9962 1.3399 -3.8050 C 0 0 0 0 0 0 -0.4304 0.7026 -2.6830 C 0 0 0 0 0 0 -1.2088 0.4763 -1.5317 C 0 0 0 0 0 0 -2.5603 0.8848 -1.4860 C 0 0 0 0 0 0 -3.1271 1.5069 -2.6237 C 0 0 0 0 0 0 -2.3483 1.7355 -3.7748 C 0 0 0 0 0 0 -3.3408 0.6679 -0.2333 C 0 0 0 0 0 0 -3.0962 -0.2838 0.5083 O 0 0 0 0 0 0 -4.3683 1.6744 0.1201 C 0 0 0 0 0 0 -5.5863 1.4276 0.6107 C 0 0 0 0 0 0 -6.2439 2.6766 0.8982 C 0 0 0 0 0 0 -7.4006 2.8074 1.2928 O 0 0 0 0 0 0 -5.3735 3.6664 0.6068 N 0 0 0 0 0 0 -4.1200 3.1615 0.0322 C 0 0 1 0 0 0 -4.0946 3.4681 -1.0132 H 0 0 0 0 0 0 -2.8363 3.6166 0.7205 C 0 0 0 0 0 0 -2.7511 3.6996 2.1267 C 0 0 0 0 0 0 -1.5521 4.1063 2.7400 C 0 0 0 0 0 0 -0.4307 4.4128 1.9496 C 0 0 0 0 0 0 -0.4860 4.3162 0.5462 C 0 0 0 0 0 0 -1.7014 3.9206 -0.0635 C 0 0 0 0 0 0 0.6708 4.6195 -0.1423 O 0 0 0 0 0 0 0.6861 4.3929 -1.5446 C 0 0 0 0 0 0 0.7379 4.8015 2.5278 O 0 0 0 0 0 0 -5.6725 5.1010 0.6166 C 0 0 0 0 0 0 -6.1225 5.6204 1.9956 C 0 0 2 0 0 0 -7.0107 5.0972 2.3531 H 0 0 0 0 0 0 -6.3803 7.1246 2.0332 C 0 0 0 0 0 0 -6.1579 7.4883 3.4944 C 0 0 0 0 0 0 -5.4236 6.2770 4.0754 C 0 0 0 0 0 0 -5.0864 5.4803 2.9494 O 0 0 0 0 0 0 -6.1766 0.2451 0.8373 O 0 0 0 0 0 0 -0.2083 0.7155 -5.7044 H 0 0 0 0 0 0 -0.5133 2.4537 -5.5927 H 0 0 0 0 0 0 0.8857 1.7517 -4.7795 H 0 0 0 0 0 0 0.6023 0.3841 -2.6975 H 0 0 0 0 0 0 -0.7617 -0.0067 -0.6731 H 0 0 0 0 0 0 -4.1668 1.7998 -2.6319 H 0 0 0 0 0 0 -2.7958 2.2075 -4.6381 H 0 0 0 0 0 0 -3.6030 3.4582 2.7460 H 0 0 0 0 0 0 -1.4916 4.1793 3.8159 H 0 0 0 0 0 0 -1.7774 3.8326 -1.1364 H 0 0 0 0 0 0 0.4647 3.3519 -1.7832 H 0 0 0 0 0 0 -0.0238 5.0401 -2.0610 H 0 0 0 0 0 0 1.6788 4.6155 -1.9354 H 0 0 0 0 0 0 1.3707 4.9508 1.8387 H 0 0 0 0 0 0 -4.7934 5.6557 0.2866 H 0 0 0 0 0 0 -6.4556 5.2934 -0.1176 H 0 0 0 0 0 0 -5.6499 7.6482 1.4151 H 0 0 0 0 0 0 -7.3759 7.3884 1.6753 H 0 0 0 0 0 0 -7.1017 7.6493 4.0165 H 0 0 0 0 0 0 -5.5644 8.3988 3.5842 H 0 0 0 0 0 0 -6.0803 5.7080 4.7353 H 0 0 0 0 0 0 -4.5325 6.5552 4.6390 H 0 0 0 0 0 0 -7.0195 0.4416 1.2274 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 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 14 1 0 0 0 14 15 1 0 0 0 14 26 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC00864459 > 15_S_14_10_17_16 > 27_S_32_26_29_28 > 35.4566 > 5.27745e-05 > 1 > 15_S_14_10_17_16 > 27_S_32_26_29_28 > 15_S_14_10_17_16 > 27_S_32_26_29_28 > ZINC00864459-267 $$$$ ZINC00864459 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.4677 1.7101 -4.2413 C 0 0 0 0 0 0 -0.6872 1.4239 -3.3043 C 0 0 0 0 0 0 -0.4575 0.7415 -2.0926 C 0 0 0 0 0 0 -1.5295 0.4671 -1.2218 C 0 0 0 0 0 0 -2.8365 0.8830 -1.5467 C 0 0 0 0 0 0 -3.0649 1.5563 -2.7657 C 0 0 0 0 0 0 -1.9953 1.8275 -3.6412 C 0 0 0 0 0 0 -3.9457 0.6025 -0.6276 C 0 0 0 0 0 0 -4.2514 -0.7036 -0.5454 O 0 0 0 0 0 0 -4.6473 1.5668 0.0134 C 0 0 0 0 0 0 -5.8150 1.3284 0.8554 C 0 0 0 0 0 0 -6.3743 2.6904 1.2580 C 0 0 0 0 0 0 -7.4159 2.8837 1.8872 O 0 0 0 0 0 0 -5.5528 3.6188 0.7372 N 0 0 0 0 0 0 -4.4204 3.0687 -0.0185 C 0 0 1 0 0 0 -4.5049 3.4090 -1.0512 H 0 0 0 0 0 0 -3.0594 3.4637 0.5513 C 0 0 0 0 0 0 -2.7626 3.2704 1.9187 C 0 0 0 0 0 0 -1.4986 3.6208 2.4262 C 0 0 0 0 0 0 -0.5248 4.1573 1.5668 C 0 0 0 0 0 0 -0.7942 4.3531 0.1992 C 0 0 0 0 0 0 -2.0720 4.0032 -0.3028 C 0 0 0 0 0 0 0.2299 4.8809 -0.5606 O 0 0 0 0 0 0 -0.0004 5.0641 -1.9493 C 0 0 0 0 0 0 0.7041 4.4974 2.0413 O 0 0 0 0 0 0 -5.7913 5.0649 0.7713 C 0 0 0 0 0 0 -5.8289 5.6348 2.2017 C 0 0 2 0 0 0 -6.5973 5.1518 2.8077 H 0 0 0 0 0 0 -6.0200 7.1480 2.2603 C 0 0 0 0 0 0 -5.3920 7.5340 3.5920 C 0 0 0 0 0 0 -4.5534 6.3130 3.9801 C 0 0 0 0 0 0 -4.5726 5.4768 2.8326 O 0 0 0 0 0 0 -6.2894 0.2319 1.1682 O 0 0 0 0 0 0 0.6952 0.8260 -4.8374 H 0 0 0 0 0 0 0.2324 2.5306 -4.9195 H 0 0 0 0 0 0 1.3606 1.9840 -3.6783 H 0 0 0 0 0 0 0.5395 0.4220 -1.8255 H 0 0 0 0 0 0 -1.3479 -0.0575 -0.2948 H 0 0 0 0 0 0 -4.0654 1.8579 -3.0376 H 0 0 0 0 0 0 -2.1855 2.3386 -4.5739 H 0 0 0 0 0 0 -3.5036 2.8689 2.5941 H 0 0 0 0 0 0 -1.2764 3.4819 3.4739 H 0 0 0 0 0 0 -2.3077 4.1290 -1.3477 H 0 0 0 0 0 0 -0.2289 4.1196 -2.4430 H 0 0 0 0 0 0 -0.8118 5.7707 -2.1288 H 0 0 0 0 0 0 0.8985 5.4687 -2.4141 H 0 0 0 0 0 0 1.2120 4.8352 1.3163 H 0 0 0 0 0 0 -5.0193 5.5753 0.1943 H 0 0 0 0 0 0 -6.7393 5.2713 0.2727 H 0 0 0 0 0 0 -5.4725 7.6293 1.4490 H 0 0 0 0 0 0 -7.0671 7.4418 2.1818 H 0 0 0 0 0 0 -6.1506 7.7318 4.3502 H 0 0 0 0 0 0 -4.7770 8.4287 3.4903 H 0 0 0 0 0 0 -5.0077 5.7837 4.8191 H 0 0 0 0 0 0 -3.5311 6.5741 4.2554 H 0 0 0 0 0 0 -4.9843 -0.7979 0.0538 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 56 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00864459 > 15_S_14_10_17_16 > 27_S_32_26_29_28 > 39.5263 > 7.3588e-05 > 1 > 15_S_14_10_17_16 > 27_S_32_26_29_28 > 15_S_14_10_17_16 > 27_S_32_26_29_28 > ZINC00864459-268 $$$$ ZINC00864459 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.9975 0.3911 -3.3889 C 0 0 0 0 0 0 -0.2978 0.6601 -2.6519 C 0 0 0 0 0 0 -0.3126 0.6940 -1.2435 C 0 0 0 0 0 0 -1.5141 0.9484 -0.5555 C 0 0 0 0 0 0 -2.7086 1.1967 -1.2664 C 0 0 0 0 0 0 -2.6939 1.1347 -2.6798 C 0 0 0 0 0 0 -1.4927 0.8736 -3.3679 C 0 0 0 0 0 0 -3.9507 1.4984 -0.5033 C 0 0 0 0 0 0 -4.1812 1.0159 0.6077 O 0 0 0 0 0 0 -4.8549 2.6016 -1.0946 C 0 0 1 0 0 0 -6.2875 2.3518 -0.6754 C 0 0 0 0 0 0 -6.6474 3.3327 0.4382 C 0 0 0 0 0 0 -7.7192 3.3575 1.0442 O 0 0 0 0 0 0 -5.6299 4.2084 0.5409 N 0 0 0 0 0 0 -4.6112 4.0155 -0.5052 C 0 0 1 0 0 0 -4.8647 4.7370 -1.2846 H 0 0 0 0 0 0 -3.1494 4.3040 -0.1454 C 0 0 0 0 0 0 -2.6606 4.1246 1.1675 C 0 0 0 0 0 0 -1.3031 4.3481 1.4587 C 0 0 0 0 0 0 -0.4214 4.7248 0.4318 C 0 0 0 0 0 0 -0.8772 4.8785 -0.8907 C 0 0 0 0 0 0 -2.2515 4.6796 -1.1697 C 0 0 0 0 0 0 0.0682 5.2148 -1.8367 O 0 0 0 0 0 0 -0.2739 5.0252 -3.2017 C 0 0 0 0 0 0 0.8981 4.9281 0.6927 O 0 0 0 0 0 0 -5.7068 5.4695 1.2935 C 0 0 0 0 0 0 -6.0006 5.2845 2.7971 C 0 0 2 0 0 0 -6.9434 4.7621 2.9643 H 0 0 0 0 0 0 -6.0171 6.5918 3.5863 C 0 0 0 0 0 0 -5.6615 6.1610 5.0028 C 0 0 0 0 0 0 -5.1328 4.7338 4.8394 C 0 0 0 0 0 0 -4.9593 4.5732 3.4394 O 0 0 0 0 0 0 -7.0486 1.5535 -1.2277 O 0 0 0 0 0 0 0.8082 -0.0287 -4.3773 H 0 0 0 0 0 0 1.5604 1.3169 -3.5094 H 0 0 0 0 0 0 1.6158 -0.3173 -2.8366 H 0 0 0 0 0 0 0.5963 0.5280 -0.6825 H 0 0 0 0 0 0 -1.5111 0.9797 0.5259 H 0 0 0 0 0 0 -3.5967 1.2717 -3.2558 H 0 0 0 0 0 0 -1.4935 0.8323 -4.4478 H 0 0 0 0 0 0 -3.3122 3.7878 1.9583 H 0 0 0 0 0 0 -0.9355 4.2122 2.4653 H 0 0 0 0 0 0 -2.6288 4.7920 -2.1739 H 0 0 0 0 0 0 -0.6324 4.0111 -3.3873 H 0 0 0 0 0 0 -1.0301 5.7414 -3.5251 H 0 0 0 0 0 0 0.6106 5.1797 -3.8195 H 0 0 0 0 0 0 1.3273 5.1596 -0.1197 H 0 0 0 0 0 0 -4.7822 6.0336 1.1713 H 0 0 0 0 0 0 -6.4937 6.0814 0.8506 H 0 0 0 0 0 0 -5.2499 7.2705 3.2113 H 0 0 0 0 0 0 -6.9780 7.1036 3.5261 H 0 0 0 0 0 0 -6.5315 6.1750 5.6603 H 0 0 0 0 0 0 -4.9058 6.8205 5.4307 H 0 0 0 0 0 0 -5.8646 4.0075 5.1968 H 0 0 0 0 0 0 -4.1976 4.5666 5.3745 H 0 0 0 0 0 0 -4.7881 2.6227 -2.1789 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 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 8 10 1 0 0 0 8 9 2 0 0 0 10 56 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 33 2 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 26 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 41 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00864459 > 10_S_11_8_15_56 > 15_R_14_17_10_16 > 27_S_32_26_29_28 > 27.859 > 7.5354e-05 > 1 > 10_S_11_8_15_56 > 15_R_14_17_10_16 > 27_S_32_26_29_28 > 10_S_11_8_15_56 > 15_R_14_17_10_16 > 27_S_32_26_29_28 > ZINC00864459-269 $$$$ ZINC00867922 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.4553 12.0150 3.8768 C 0 0 0 0 0 0 6.1266 11.7161 2.4103 C 0 0 0 0 0 0 5.3621 10.4161 2.2544 C 0 0 0 0 0 0 3.9537 10.4124 2.2937 C 0 0 0 0 0 0 3.2452 9.2030 2.1536 C 0 0 0 0 0 0 3.9308 7.9791 1.9737 C 0 0 0 0 0 0 5.3435 7.9941 1.9386 C 0 0 0 0 0 0 6.0551 9.2019 2.0785 C 0 0 0 0 0 0 3.1999 6.7102 1.8242 C 0 0 0 0 0 0 3.7349 5.4036 1.6029 C 0 0 0 0 0 0 2.6282 4.6105 1.5309 C 0 0 0 0 0 0 1.5182 5.3992 1.7169 N 0 0 0 0 0 0 0.5573 5.0941 1.7794 H 0 0 0 0 0 0 1.8655 6.6895 1.8881 N 0 0 0 0 0 0 2.6446 3.1530 1.2765 C 0 0 0 0 0 0 3.6716 2.4951 1.4360 O 0 0 0 0 0 0 1.5028 2.6388 0.7957 N 0 0 0 0 0 0 1.3359 1.3474 0.4075 N 0 0 0 0 0 0 0.2665 0.9995 -0.2250 C 0 0 0 0 0 0 -0.7985 1.9074 -0.6956 C 0 0 0 0 0 0 -2.1439 1.5454 -0.4848 C 0 0 0 0 0 0 -3.1949 2.3958 -0.9050 C 0 0 0 0 0 0 -2.8760 3.6142 -1.5452 C 0 0 0 0 0 0 -1.5328 3.9891 -1.7759 C 0 0 0 0 0 0 -0.4997 3.1153 -1.3646 C 0 0 0 0 0 0 -1.3053 5.1990 -2.3981 O 0 0 0 0 0 0 0.0249 5.6954 -2.4537 C 0 0 0 0 0 0 -3.8911 4.4533 -1.9231 O 0 0 0 0 0 0 -4.2494 4.3200 -3.2880 C 0 0 0 0 0 0 -4.5327 2.1093 -0.7270 O 0 0 0 0 0 0 -4.8881 0.9058 -0.0631 C 0 0 0 0 0 0 7.0039 12.9521 3.9711 H 0 0 0 0 0 0 5.5463 12.0982 4.4733 H 0 0 0 0 0 0 7.0674 11.2239 4.3109 H 0 0 0 0 0 0 7.0457 11.6656 1.8251 H 0 0 0 0 0 0 5.5395 12.5318 1.9864 H 0 0 0 0 0 0 3.4097 11.3351 2.4339 H 0 0 0 0 0 0 2.1654 9.2174 2.1863 H 0 0 0 0 0 0 5.8947 7.0757 1.8065 H 0 0 0 0 0 0 7.1351 9.1914 2.0531 H 0 0 0 0 0 0 4.7627 5.0886 1.5036 H 0 0 0 0 0 0 0.7206 3.2474 0.6220 H 0 0 0 0 0 0 0.1262 -0.0640 -0.4235 H 0 0 0 0 0 0 -2.3523 0.6112 0.0145 H 0 0 0 0 0 0 0.5340 3.3544 -1.5646 H 0 0 0 0 0 0 0.4707 5.7656 -1.4602 H 0 0 0 0 0 0 0.6554 5.0744 -3.0911 H 0 0 0 0 0 0 0.0155 6.6986 -2.8799 H 0 0 0 0 0 0 -3.4196 4.5772 -3.9474 H 0 0 0 0 0 0 -4.5717 3.3021 -3.5121 H 0 0 0 0 0 0 -5.0774 4.9913 -3.5146 H 0 0 0 0 0 0 -4.5383 0.0297 -0.6106 H 0 0 0 0 0 0 -4.4950 0.8798 0.9540 H 0 0 0 0 0 0 -5.9741 0.8402 0.0026 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 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 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 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00867922 > 41.7387 > 0.000162617 > 1 > ZINC00867922-270 $$$$ ZINC00867922 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.3259 11.9052 4.3588 C 0 0 0 0 0 0 6.1683 11.7380 2.8438 C 0 0 0 0 0 0 5.4426 10.4552 2.4876 C 0 0 0 0 0 0 4.0383 10.4414 2.3762 C 0 0 0 0 0 0 3.3654 9.2475 2.0503 C 0 0 0 0 0 0 4.0836 8.0491 1.8318 C 0 0 0 0 0 0 5.4904 8.0739 1.9520 C 0 0 0 0 0 0 6.1671 9.2656 2.2767 C 0 0 0 0 0 0 3.4018 6.8019 1.4897 C 0 0 0 0 0 0 3.8178 5.5010 1.5533 C 0 0 0 0 0 0 2.7027 4.7497 1.0789 C 0 0 0 0 0 0 1.6769 5.5269 0.7316 N 0 0 0 0 0 0 1.5483 7.5934 0.8171 H 0 0 0 0 0 0 2.1175 6.7755 0.9902 N 0 0 0 0 0 0 2.7547 3.2497 0.9958 C 0 0 0 0 0 0 3.7710 2.6079 1.2664 O 0 0 0 0 0 0 1.5932 2.7193 0.5984 N 0 0 0 0 0 0 1.3562 1.4026 0.3603 N 0 0 0 0 0 0 0.2285 1.0345 -0.1466 C 0 0 0 0 0 0 -0.8491 1.9206 -0.6329 C 0 0 0 0 0 0 -2.1846 1.5971 -0.3196 C 0 0 0 0 0 0 -3.2516 2.4121 -0.7691 C 0 0 0 0 0 0 -2.9600 3.5548 -1.5469 C 0 0 0 0 0 0 -1.6282 3.8923 -1.8783 C 0 0 0 0 0 0 -0.5792 3.0565 -1.4283 C 0 0 0 0 0 0 -1.4275 5.0259 -2.6390 O 0 0 0 0 0 0 -0.0998 5.5064 -2.7941 C 0 0 0 0 0 0 -3.9892 4.3565 -1.9664 O 0 0 0 0 0 0 -4.4207 4.0662 -3.2846 C 0 0 0 0 0 0 -4.5803 2.1561 -0.4985 O 0 0 0 0 0 0 -4.9020 1.0590 0.3428 C 0 0 0 0 0 0 6.8495 12.8311 4.5970 H 0 0 0 0 0 0 5.3551 11.9337 4.8544 H 0 0 0 0 0 0 6.8952 11.0801 4.7880 H 0 0 0 0 0 0 7.1485 11.7426 2.3651 H 0 0 0 0 0 0 5.6235 12.5876 2.4301 H 0 0 0 0 0 0 3.4719 11.3458 2.5462 H 0 0 0 0 0 0 2.2885 9.2622 1.9840 H 0 0 0 0 0 0 6.0611 7.1713 1.7900 H 0 0 0 0 0 0 7.2440 9.2608 2.3650 H 0 0 0 0 0 0 4.7695 5.1194 1.8930 H 0 0 0 0 0 0 0.8419 3.3747 0.4259 H 0 0 0 0 0 0 0.0430 -0.0381 -0.2166 H 0 0 0 0 0 0 -2.3721 0.7176 0.2773 H 0 0 0 0 0 0 0.4445 3.2690 -1.6965 H 0 0 0 0 0 0 0.3819 5.6744 -1.8299 H 0 0 0 0 0 0 0.5058 4.8196 -3.3865 H 0 0 0 0 0 0 -0.1227 6.4606 -3.3201 H 0 0 0 0 0 0 -3.6240 4.2293 -4.0115 H 0 0 0 0 0 0 -4.7640 3.0340 -3.3676 H 0 0 0 0 0 0 -5.2529 4.7187 -3.5478 H 0 0 0 0 0 0 -4.5942 0.1119 -0.1019 H 0 0 0 0 0 0 -4.4452 1.1636 1.3279 H 0 0 0 0 0 0 -5.9821 1.0202 0.4838 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 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 10 2 0 0 0 9 14 1 0 0 0 10 41 1 0 0 0 10 11 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 14 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 42 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC00867922 > 49.2607 > 6.2917e-05 > 1 > ZINC00867922-271 $$$$ ZINC00880817 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.9569 2.3236 -1.2883 C 0 0 0 0 0 0 -3.3557 2.4188 0.1183 C 0 0 0 0 0 0 -2.1319 1.5068 0.2967 C 0 0 0 0 0 0 -1.5793 1.6038 1.6431 N 0 0 0 0 0 0 -0.6757 2.5462 2.1348 C 0 0 0 0 0 0 -0.4502 2.2446 3.4295 C 0 0 0 0 0 0 -1.1847 1.1320 3.8144 N 0 0 0 0 0 0 -1.8449 0.7976 2.7017 C 0 0 0 0 0 0 -2.9723 -0.5540 2.6001 S 0 0 0 0 0 0 -2.8564 -1.1673 4.3183 C 0 0 0 0 0 0 -3.7383 -2.3763 4.6341 C 0 0 0 0 0 0 -3.6628 -2.8888 5.7480 O 0 0 0 0 0 0 -4.5514 -2.7978 3.6521 N 0 0 0 0 0 0 -5.4860 -3.8651 3.6032 C 0 0 0 0 0 0 -5.7449 -4.7491 4.6783 C 0 0 0 0 0 0 -6.6918 -5.7795 4.5346 C 0 0 0 0 0 0 -7.3845 -5.9343 3.3210 C 0 0 0 0 0 0 -7.1316 -5.0585 2.2486 C 0 0 0 0 0 0 -6.1800 -4.0162 2.3806 C 0 0 0 0 0 0 -5.8780 -3.1186 1.3746 O 0 0 0 0 0 0 -6.5600 -3.2430 0.1354 C 0 0 0 0 0 0 0.4410 3.0542 4.1710 N 0 0 0 0 0 0 1.0641 4.1269 3.5878 C 0 0 0 0 0 0 1.8409 4.8273 4.2434 O 0 0 0 0 0 0 0.8043 4.4041 2.2616 N 0 0 0 0 0 0 -0.0403 3.6824 1.4676 C 0 0 0 0 0 0 -0.2764 3.9346 0.2849 O 0 0 0 0 0 0 1.4968 5.5704 1.6788 C 0 0 0 0 0 0 0.6929 2.7331 5.5787 C 0 0 0 0 0 0 -3.2308 2.6175 -2.0473 H 0 0 0 0 0 0 -4.2845 1.3078 -1.5115 H 0 0 0 0 0 0 -4.8217 2.9804 -1.3868 H 0 0 0 0 0 0 -4.1185 2.1582 0.8535 H 0 0 0 0 0 0 -3.0759 3.4542 0.3174 H 0 0 0 0 0 0 -2.3990 0.4703 0.0895 H 0 0 0 0 0 0 -1.3556 1.7557 -0.4268 H 0 0 0 0 0 0 -1.8215 -1.4357 4.5331 H 0 0 0 0 0 0 -3.1268 -0.3644 5.0047 H 0 0 0 0 0 0 -4.4881 -2.2667 2.7935 H 0 0 0 0 0 0 -5.2323 -4.6603 5.6235 H 0 0 0 0 0 0 -6.8844 -6.4507 5.3592 H 0 0 0 0 0 0 -8.1114 -6.7263 3.2125 H 0 0 0 0 0 0 -7.6829 -5.2093 1.3338 H 0 0 0 0 0 0 -6.2123 -2.4663 -0.5456 H 0 0 0 0 0 0 -6.3600 -4.2067 -0.3349 H 0 0 0 0 0 0 -7.6364 -3.1155 0.2579 H 0 0 0 0 0 0 1.2294 6.4788 2.2210 H 0 0 0 0 0 0 2.5782 5.4457 1.7542 H 0 0 0 0 0 0 1.2747 5.7545 0.6268 H 0 0 0 0 0 0 1.7536 2.5364 5.7410 H 0 0 0 0 0 0 0.4035 3.5687 6.2175 H 0 0 0 0 0 0 0.1416 1.8556 5.9165 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 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 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 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 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 47 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 29 52 1 0 0 0 M END > ZINC00880817 > -15.8916 > 5.88948e-05 > 1 > ZINC00880817-272 $$$$ ZINC00880817 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.5340 -1.4215 1.4787 C 0 0 0 0 0 0 1.2154 -0.6423 1.4652 C 0 0 0 0 0 0 0.9739 0.1121 2.7805 C 0 0 0 0 0 0 -0.2945 0.8604 2.7546 N 0 0 0 0 0 0 -0.5382 2.1183 2.2539 C 0 0 0 0 0 0 -1.8416 2.3952 2.4291 C 0 0 0 0 0 0 -1.4649 0.3801 3.2325 C 0 0 0 0 0 0 -1.7282 -1.2185 3.9485 S 0 0 0 0 0 0 -3.2018 -1.1537 5.0199 C 0 0 0 0 0 0 -4.4884 -0.8468 4.2550 C 0 0 0 0 0 0 -4.6880 0.3169 3.8930 O 0 0 0 0 0 0 -5.2820 -1.8863 3.9648 N 0 0 0 0 0 0 -6.5123 -1.9165 3.2588 C 0 0 0 0 0 0 -7.3383 -0.7840 3.0611 C 0 0 0 0 0 0 -8.5520 -0.9102 2.3608 C 0 0 0 0 0 0 -8.9492 -2.1638 1.8628 C 0 0 0 0 0 0 -8.1384 -3.2955 2.0704 C 0 0 0 0 0 0 -6.9145 -3.1819 2.7757 C 0 0 0 0 0 0 -6.0673 -4.2430 3.0286 O 0 0 0 0 0 0 -6.4604 -5.5345 2.5831 C 0 0 0 0 0 0 -2.3979 3.6187 1.9980 N 0 0 0 0 0 0 -1.6049 4.5540 1.3902 C 0 0 0 0 0 0 -2.0952 5.6194 1.0212 O 0 0 0 0 0 0 -0.2692 4.2746 1.2062 N 0 0 0 0 0 0 0.3491 3.1174 1.5859 C 0 0 0 0 0 0 1.5401 2.8640 1.4150 O 0 0 0 0 0 0 0.5390 5.3174 0.5423 C 0 0 0 0 0 0 -3.8272 3.8926 2.1969 C 0 0 0 0 0 0 3.3864 -0.7563 1.6230 H 0 0 0 0 0 0 2.5500 -2.1641 2.2774 H 0 0 0 0 0 0 2.6854 -1.9489 0.5361 H 0 0 0 0 0 0 0.3954 -1.3368 1.2769 H 0 0 0 0 0 0 1.2295 0.0582 0.6290 H 0 0 0 0 0 0 0.9677 -0.5786 3.6252 H 0 0 0 0 0 0 1.7865 0.8133 2.9764 H 0 0 0 0 0 0 -3.2959 -2.1062 5.5434 H 0 0 0 0 0 0 -3.0527 -0.3941 5.7881 H 0 0 0 0 0 0 -4.9477 -2.8093 4.2092 H 0 0 0 0 0 0 -7.0729 0.1870 3.4493 H 0 0 0 0 0 0 -9.1844 -0.0464 2.2118 H 0 0 0 0 0 0 -9.8835 -2.2608 1.3275 H 0 0 0 0 0 0 -8.4828 -4.2410 1.6797 H 0 0 0 0 0 0 -5.7010 -6.2620 2.8698 H 0 0 0 0 0 0 -7.4015 -5.8455 3.0390 H 0 0 0 0 0 0 -6.5558 -5.5705 1.4970 H 0 0 0 0 0 0 0.1499 5.5239 -0.4565 H 0 0 0 0 0 0 0.5011 6.2499 1.1088 H 0 0 0 0 0 0 1.5952 5.0707 0.4207 H 0 0 0 0 0 0 -3.9649 4.7857 2.8101 H 0 0 0 0 0 0 -4.3197 4.0743 1.2392 H 0 0 0 0 0 0 -4.3604 3.0774 2.6859 H 0 0 0 0 0 0 -2.4101 1.3136 3.0377 N 0 3 0 0 0 0 -3.3951 1.1720 3.2902 H 0 0 0 0 0 0 1 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 7 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 5 6 2 0 0 0 6 21 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 52 2 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 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 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 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 28 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 46 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 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00880817 > -12.6395 > 0.000129491 > 1 > ZINC00880817-273 $$$$ ZINC00880840 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.3103 -1.4190 1.2417 C 0 0 0 0 0 0 0.3593 -0.2223 1.1301 C 0 0 0 0 0 0 -0.1505 0.2525 2.4998 C 0 0 0 0 0 0 -1.0571 1.3881 2.3732 N 0 0 0 0 0 0 -0.7295 2.7399 2.2648 C 0 0 0 0 0 0 -1.8872 3.4244 2.1693 C 0 0 0 0 0 0 -2.9755 2.5642 2.2044 N 0 0 0 0 0 0 -2.4128 1.3582 2.3227 C 0 0 0 0 0 0 -3.3305 -0.1469 2.3936 S 0 0 0 0 0 0 -5.0239 0.5380 2.3136 C 0 0 0 0 0 0 -6.1432 -0.5029 2.3545 C 0 0 0 0 0 0 -7.3065 -0.1186 2.4392 O 0 0 0 0 0 0 -5.7655 -1.7924 2.2998 N 0 0 0 0 0 0 -6.5462 -2.9801 2.3171 C 0 0 0 0 0 0 -5.8639 -4.1950 2.5348 C 0 0 0 0 0 0 -6.5604 -5.4189 2.5536 C 0 0 0 0 0 0 -7.9610 -5.4499 2.3472 C 0 0 0 0 0 0 -8.6375 -4.2363 2.1210 C 0 0 0 0 0 0 -7.9440 -3.0113 2.1020 C 0 0 0 0 0 0 -8.7228 -6.5979 2.3482 O 0 0 0 0 0 0 -8.0739 -7.8386 2.5843 C 0 0 0 0 0 0 -9.1270 -8.9472 2.5441 C 0 0 0 0 0 0 -1.8367 4.8324 2.0485 N 0 0 0 0 0 0 -0.6350 5.4916 2.0266 C 0 0 0 0 0 0 -0.6016 6.7210 1.9208 O 0 0 0 0 0 0 0.5272 4.7548 2.1238 N 0 0 0 0 0 0 0.5782 3.3954 2.2417 C 0 0 0 0 0 0 1.6168 2.7376 2.3227 O 0 0 0 0 0 0 1.7961 5.5087 2.0935 C 0 0 0 0 0 0 -3.0904 5.5846 1.9454 C 0 0 0 0 0 0 1.6566 -1.7338 0.2568 H 0 0 0 0 0 0 2.1898 -1.1684 1.8362 H 0 0 0 0 0 0 0.8204 -2.2734 1.7098 H 0 0 0 0 0 0 -0.4864 -0.4929 0.4963 H 0 0 0 0 0 0 0.8743 0.5958 0.6246 H 0 0 0 0 0 0 -0.6594 -0.5608 3.0172 H 0 0 0 0 0 0 0.6818 0.5308 3.1464 H 0 0 0 0 0 0 -5.1703 1.2277 3.1457 H 0 0 0 0 0 0 -5.1350 1.1173 1.3965 H 0 0 0 0 0 0 -4.7634 -1.9144 2.2854 H 0 0 0 0 0 0 -4.7959 -4.2009 2.6951 H 0 0 0 0 0 0 -5.9957 -6.3212 2.7284 H 0 0 0 0 0 0 -9.7051 -4.2454 1.9577 H 0 0 0 0 0 0 -8.5102 -2.1120 1.9137 H 0 0 0 0 0 0 -7.3170 -8.0240 1.8205 H 0 0 0 0 0 0 -7.5842 -7.8331 3.5593 H 0 0 0 0 0 0 -8.6750 -9.9231 2.7208 H 0 0 0 0 0 0 -9.8901 -8.7870 3.3061 H 0 0 0 0 0 0 -9.6239 -8.9773 1.5742 H 0 0 0 0 0 0 1.8837 6.0642 1.1583 H 0 0 0 0 0 0 1.8280 6.2301 2.9116 H 0 0 0 0 0 0 2.6939 4.8953 2.1808 H 0 0 0 0 0 0 -3.1726 6.3024 2.7626 H 0 0 0 0 0 0 -3.1262 6.1380 1.0060 H 0 0 0 0 0 0 -3.9714 4.9438 1.9825 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 3 36 1 0 0 0 3 37 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 23 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 38 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 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 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 30 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 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC00880840 > -13.5029 > 8.84227e-05 > 1 > ZINC00880840-274 $$$$ ZINC00880879 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.0050 2.6588 -1.3678 C 0 0 0 0 0 0 -3.3860 2.6618 0.0342 C 0 0 0 0 0 0 -2.1630 1.7373 0.1383 C 0 0 0 0 0 0 -1.5928 1.7473 1.4807 N 0 0 0 0 0 0 -0.6802 2.6548 2.0192 C 0 0 0 0 0 0 -0.4385 2.2713 3.2892 C 0 0 0 0 0 0 -1.1709 1.1377 3.6120 N 0 0 0 0 0 0 -1.8471 0.8766 2.4898 C 0 0 0 0 0 0 -2.9783 -0.4660 2.3187 S 0 0 0 0 0 0 -2.9380 -1.1038 4.0324 C 0 0 0 0 0 0 -3.8608 -2.2939 4.2974 C 0 0 0 0 0 0 -4.0011 -2.6909 5.4512 O 0 0 0 0 0 0 -4.4688 -2.8262 3.2234 N 0 0 0 0 0 0 -5.3874 -3.9070 3.1188 C 0 0 0 0 0 0 -5.5736 -4.8656 4.1446 C 0 0 0 0 0 0 -6.4855 -5.9243 3.9762 C 0 0 0 0 0 0 -7.2163 -6.0423 2.7809 C 0 0 0 0 0 0 -7.0318 -5.1014 1.7516 C 0 0 0 0 0 0 -6.1201 -4.0363 1.9120 C 0 0 0 0 0 0 -5.9459 -3.0374 0.7796 C 0 0 0 0 0 0 0.4646 3.0305 4.0685 N 0 0 0 0 0 0 1.0835 4.1365 3.5462 C 0 0 0 0 0 0 1.8714 4.7917 4.2343 O 0 0 0 0 0 0 0.8069 4.4978 2.2439 N 0 0 0 0 0 0 -0.0501 3.8297 1.4171 C 0 0 0 0 0 0 -0.3009 4.1564 0.2559 O 0 0 0 0 0 0 1.4952 5.6972 1.7269 C 0 0 0 0 0 0 0.7337 2.6205 5.4497 C 0 0 0 0 0 0 -3.2876 2.9993 -2.1154 H 0 0 0 0 0 0 -4.3391 1.6606 -1.6523 H 0 0 0 0 0 0 -4.8687 3.3230 -1.4129 H 0 0 0 0 0 0 -4.1404 2.3573 0.7611 H 0 0 0 0 0 0 -3.1001 3.6818 0.2953 H 0 0 0 0 0 0 -2.4357 0.7169 -0.1311 H 0 0 0 0 0 0 -1.3953 2.0302 -0.5780 H 0 0 0 0 0 0 -1.9193 -1.4015 4.2827 H 0 0 0 0 0 0 -3.2137 -0.3023 4.7187 H 0 0 0 0 0 0 -4.2737 -2.3309 2.3665 H 0 0 0 0 0 0 -5.0225 -4.8160 5.0713 H 0 0 0 0 0 0 -6.6204 -6.6472 4.7674 H 0 0 0 0 0 0 -7.9160 -6.8556 2.6529 H 0 0 0 0 0 0 -7.5970 -5.2043 0.8367 H 0 0 0 0 0 0 -4.9226 -3.0606 0.4042 H 0 0 0 0 0 0 -6.6125 -3.2603 -0.0538 H 0 0 0 0 0 0 -6.1704 -2.0272 1.1236 H 0 0 0 0 0 0 1.2393 6.5697 2.3302 H 0 0 0 0 0 0 2.5772 5.5648 1.7781 H 0 0 0 0 0 0 1.2584 5.9492 0.6923 H 0 0 0 0 0 0 1.7952 2.4084 5.5845 H 0 0 0 0 0 0 0.4583 3.4159 6.1436 H 0 0 0 0 0 0 0.1814 1.7266 5.7399 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 21 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 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 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 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 28 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 46 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 28 51 1 0 0 0 M END > ZINC00880879 > -14.3145 > 8.37849e-05 > 1 > ZINC00880879-275 $$$$ ZINC00880879 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.8570 2.2616 -1.4275 C 0 0 0 0 0 0 -4.9065 2.4969 -0.2496 C 0 0 0 0 0 0 -4.7461 1.2464 0.6249 C 0 0 0 0 0 0 -3.8243 1.4872 1.7486 N 0 0 0 0 0 0 -2.4525 1.3847 1.7736 C 0 0 0 0 0 0 -2.0274 1.6908 3.0122 C 0 0 0 0 0 0 -4.2215 1.8219 2.9961 C 0 0 0 0 0 0 -5.8855 1.8681 3.6048 S 0 0 0 0 0 0 -6.1385 0.3238 4.5634 C 0 0 0 0 0 0 -4.8034 -0.3305 4.9081 C 0 0 0 0 0 0 -4.0737 0.2224 5.7320 O 0 0 0 0 0 0 -4.4232 -1.3663 4.1414 N 0 0 0 0 0 0 -3.0856 -1.7333 3.8270 C 0 0 0 0 0 0 -2.0397 -1.6705 4.7796 C 0 0 0 0 0 0 -0.7189 -1.9882 4.4127 C 0 0 0 0 0 0 -0.4302 -2.3848 3.0953 C 0 0 0 0 0 0 -1.4663 -2.4785 2.1490 C 0 0 0 0 0 0 -2.7937 -2.1610 2.5068 C 0 0 0 0 0 0 -3.8838 -2.3073 1.4568 C 0 0 0 0 0 0 -0.6662 1.5821 3.3694 N 0 0 0 0 0 0 0.2470 1.1329 2.4549 C 0 0 0 0 0 0 1.4225 0.9902 2.7872 O 0 0 0 0 0 0 -0.1783 0.8437 1.1779 N 0 0 0 0 0 0 -1.4698 0.9316 0.7448 C 0 0 0 0 0 0 -1.8562 0.6444 -0.3873 O 0 0 0 0 0 0 0.8481 0.3700 0.2278 C 0 0 0 0 0 0 -0.2364 1.8794 4.7414 C 0 0 0 0 0 0 -5.4936 1.4655 -2.0786 H 0 0 0 0 0 0 -6.8555 1.9861 -1.0859 H 0 0 0 0 0 0 -5.9549 3.1623 -2.0349 H 0 0 0 0 0 0 -5.2835 3.3267 0.3502 H 0 0 0 0 0 0 -3.9356 2.8086 -0.6376 H 0 0 0 0 0 0 -5.7137 0.9221 1.0097 H 0 0 0 0 0 0 -4.3652 0.4152 0.0306 H 0 0 0 0 0 0 -6.6799 0.5539 5.4820 H 0 0 0 0 0 0 -6.7643 -0.3590 3.9879 H 0 0 0 0 0 0 -5.1306 -1.7565 3.5358 H 0 0 0 0 0 0 -2.2342 -1.3951 5.8068 H 0 0 0 0 0 0 0.0721 -1.9489 5.1491 H 0 0 0 0 0 0 0.5827 -2.6475 2.8199 H 0 0 0 0 0 0 -1.2357 -2.8189 1.1483 H 0 0 0 0 0 0 -4.6039 -1.4919 1.4971 H 0 0 0 0 0 0 -3.4619 -2.3199 0.4507 H 0 0 0 0 0 0 -4.4187 -3.2465 1.6037 H 0 0 0 0 0 0 1.6967 1.0563 0.1970 H 0 0 0 0 0 0 1.2252 -0.6063 0.5371 H 0 0 0 0 0 0 0.5029 0.2674 -0.8025 H 0 0 0 0 0 0 0.6121 2.5672 4.7432 H 0 0 0 0 0 0 -1.0183 2.3355 5.3476 H 0 0 0 0 0 0 0.0812 0.9645 5.2454 H 0 0 0 0 0 0 -3.1286 1.9947 3.7612 N 0 3 0 0 0 0 -3.1677 2.1229 4.7678 H 0 0 0 0 0 0 1 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 7 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 5 6 2 0 0 0 6 20 1 0 0 0 6 51 1 0 0 0 7 8 1 0 0 0 7 51 2 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 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 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 19 42 1 0 0 0 19 43 1 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC00880879 > -8.23187 > 8.54654e-05 > 1 > ZINC00880879-276 $$$$ ZINC00880883 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.8793 -0.6154 0.3671 C 0 0 0 0 0 0 0.7095 0.3560 0.5593 C 0 0 0 0 0 0 0.3454 0.5514 2.0393 C 0 0 0 0 0 0 -0.7720 1.4747 2.2020 N 0 0 0 0 0 0 -0.7338 2.8685 2.2479 C 0 0 0 0 0 0 -2.0019 3.2972 2.4094 C 0 0 0 0 0 0 -2.8831 2.2267 2.4652 N 0 0 0 0 0 0 -2.0864 1.1627 2.3306 C 0 0 0 0 0 0 -2.6719 -0.5012 2.3048 S 0 0 0 0 0 0 -4.4546 -0.1889 2.5645 C 0 0 0 0 0 0 -5.3287 -1.4427 2.6085 C 0 0 0 0 0 0 -6.5068 -1.3326 2.9366 O 0 0 0 0 0 0 -4.7305 -2.6030 2.2863 N 0 0 0 0 0 0 -5.2608 -3.9212 2.2308 C 0 0 0 0 0 0 -4.3355 -4.9849 2.2094 C 0 0 0 0 0 0 -4.7837 -6.3165 2.1384 C 0 0 0 0 0 0 -6.1612 -6.5986 2.0797 C 0 0 0 0 0 0 -7.1068 -5.5441 2.0878 C 0 0 0 0 0 0 -6.6449 -4.2138 2.1608 C 0 0 0 0 0 0 -8.4711 -5.7283 2.0236 O 0 0 0 0 0 0 -8.9686 -7.0570 1.9732 C 0 0 0 0 0 0 -2.2448 4.6880 2.4885 N 0 0 0 0 0 0 -1.2128 5.5860 2.4011 C 0 0 0 0 0 0 -1.4352 6.7982 2.4714 O 0 0 0 0 0 0 0.0701 5.1074 2.2332 N 0 0 0 0 0 0 0.4013 3.7857 2.1447 C 0 0 0 0 0 0 1.5467 3.3593 1.9890 O 0 0 0 0 0 0 1.1474 6.1126 2.1424 C 0 0 0 0 0 0 -3.6201 5.1627 2.6653 C 0 0 0 0 0 0 2.1164 -0.7343 -0.6906 H 0 0 0 0 0 0 2.7779 -0.2530 0.8679 H 0 0 0 0 0 0 1.6458 -1.6023 0.7677 H 0 0 0 0 0 0 -0.1589 -0.0140 0.0124 H 0 0 0 0 0 0 0.9682 1.3175 0.1133 H 0 0 0 0 0 0 0.0935 -0.4055 2.4968 H 0 0 0 0 0 0 1.2013 0.9245 2.6017 H 0 0 0 0 0 0 -4.5898 0.3532 3.5011 H 0 0 0 0 0 0 -4.8277 0.4547 1.7672 H 0 0 0 0 0 0 -3.7416 -2.5079 2.1068 H 0 0 0 0 0 0 -3.2738 -4.7901 2.2535 H 0 0 0 0 0 0 -4.0685 -7.1258 2.1284 H 0 0 0 0 0 0 -6.4669 -7.6320 2.0250 H 0 0 0 0 0 0 -7.3836 -3.4268 2.1540 H 0 0 0 0 0 0 -8.6226 -7.5784 1.0798 H 0 0 0 0 0 0 -8.6805 -7.6246 2.8591 H 0 0 0 0 0 0 -10.0577 -7.0316 1.9383 H 0 0 0 0 0 0 0.9740 6.7773 1.2945 H 0 0 0 0 0 0 1.1708 6.7258 3.0447 H 0 0 0 0 0 0 2.1490 5.6986 2.0183 H 0 0 0 0 0 0 -3.7066 5.7484 3.5815 H 0 0 0 0 0 0 -3.9135 5.7994 1.8295 H 0 0 0 0 0 0 -4.3428 4.3490 2.7273 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 5 26 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 22 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 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 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 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 47 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 29 52 1 0 0 0 M END > ZINC00880883 > -6.16459 > 6.73757e-05 > 1 > ZINC00880883-277 $$$$ ZINC00880883 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.9386 -3.2048 4.7215 C 0 0 0 0 0 0 -1.7148 -2.0296 4.1207 C 0 0 0 0 0 0 -1.1434 -0.6721 4.5545 C 0 0 0 0 0 0 -1.8382 0.4519 3.9047 N 0 0 0 0 0 0 -1.6128 0.9941 2.6612 C 0 0 0 0 0 0 -2.4910 1.9944 2.4712 C 0 0 0 0 0 0 -2.8810 1.1159 4.4503 C 0 0 0 0 0 0 -3.6947 0.7314 5.9788 S 0 0 0 0 0 0 -5.3467 0.0457 5.5809 C 0 0 0 0 0 0 -5.5379 -0.1223 4.0773 C 0 0 0 0 0 0 -5.8123 0.8755 3.4104 O 0 0 0 0 0 0 -5.2784 -1.3363 3.5657 N 0 0 0 0 0 0 -4.8461 -1.6651 2.2494 C 0 0 0 0 0 0 -4.7064 -3.0310 1.9298 C 0 0 0 0 0 0 -4.1748 -3.4183 0.6853 C 0 0 0 0 0 0 -3.7576 -2.4474 -0.2451 C 0 0 0 0 0 0 -3.8878 -1.0718 0.0591 C 0 0 0 0 0 0 -4.4488 -0.6979 1.2937 C 0 0 0 0 0 0 -3.4712 -0.0477 -0.7616 O 0 0 0 0 0 0 -3.1219 -0.3739 -2.1011 C 0 0 0 0 0 0 -2.5461 2.6972 1.2473 N 0 0 0 0 0 0 -1.6732 2.3881 0.2388 C 0 0 0 0 0 0 -1.7051 3.0262 -0.8125 O 0 0 0 0 0 0 -0.7709 1.3664 0.4308 N 0 0 0 0 0 0 -0.6678 0.6175 1.5672 C 0 0 0 0 0 0 0.1266 -0.3070 1.7340 O 0 0 0 0 0 0 0.1464 1.0726 -0.6888 C 0 0 0 0 0 0 -3.5552 3.7421 1.0356 C 0 0 0 0 0 0 -1.3634 -4.1575 4.4031 H 0 0 0 0 0 0 0.1058 -3.1908 4.4069 H 0 0 0 0 0 0 -0.9592 -3.1815 5.8117 H 0 0 0 0 0 0 -2.7574 -2.1068 4.4251 H 0 0 0 0 0 0 -1.6981 -2.1158 3.0329 H 0 0 0 0 0 0 -1.2052 -0.5544 5.6378 H 0 0 0 0 0 0 -0.0825 -0.6064 4.3079 H 0 0 0 0 0 0 -5.4799 -0.9048 6.0987 H 0 0 0 0 0 0 -6.1130 0.7216 5.9627 H 0 0 0 0 0 0 -5.2524 -2.0988 4.2277 H 0 0 0 0 0 0 -4.9948 -3.7985 2.6346 H 0 0 0 0 0 0 -4.0724 -4.4679 0.4471 H 0 0 0 0 0 0 -3.3366 -2.7855 -1.1807 H 0 0 0 0 0 0 -4.5503 0.3565 1.4802 H 0 0 0 0 0 0 -2.2207 -0.9871 -2.1397 H 0 0 0 0 0 0 -3.9337 -0.8937 -2.6123 H 0 0 0 0 0 0 -2.9185 0.5435 -2.6538 H 0 0 0 0 0 0 -0.4118 0.8898 -1.6087 H 0 0 0 0 0 0 0.8068 1.9224 -0.8694 H 0 0 0 0 0 0 0.7852 0.2005 -0.5397 H 0 0 0 0 0 0 -3.0780 4.6982 0.8106 H 0 0 0 0 0 0 -4.1943 3.4866 0.1875 H 0 0 0 0 0 0 -4.2060 3.8956 1.8956 H 0 0 0 0 0 0 -3.2649 2.0822 3.5959 N 0 3 0 0 0 0 -4.0948 2.6500 3.7245 H 0 0 0 0 0 0 1 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 7 1 0 0 0 4 5 1 0 0 0 5 25 1 0 0 0 5 6 2 0 0 0 6 21 1 0 0 0 6 52 1 0 0 0 7 8 1 0 0 0 7 52 2 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 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 41 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 28 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 46 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 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC00880883 > -3.03427 > 5.87015e-05 > 1 > ZINC00880883-278 $$$$ ZINC00881475 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -1.4843 2.3830 -0.7526 C 0 0 0 0 0 0 -0.5032 1.7536 0.2377 C 0 0 0 0 0 0 -0.9884 1.9861 1.5528 O 0 0 0 0 0 0 -0.2549 1.5060 2.6217 C 0 0 0 0 0 0 0.9560 0.7845 2.4905 C 0 0 0 0 0 0 1.6475 0.3232 3.6352 C 0 0 0 0 0 0 1.1353 0.5806 4.9233 C 0 0 0 0 0 0 -0.0759 1.3009 5.0543 C 0 0 0 0 0 0 -0.7670 1.7658 3.9104 C 0 0 0 0 0 0 -1.9872 2.4936 3.9476 N 0 0 0 0 0 0 -2.6826 2.9886 4.9842 C 0 0 0 0 0 0 -2.3629 2.8692 6.1647 O 0 0 0 0 0 0 -3.9652 3.7488 4.6287 C 0 0 0 0 0 0 -4.0063 5.1946 5.1766 C 0 0 0 0 0 0 -2.9492 6.1071 4.5268 C 0 0 0 0 0 0 -5.4094 5.8014 5.0142 C 0 0 0 0 0 0 1.8681 0.0958 5.9904 O 0 0 0 0 0 0 1.4039 0.3606 7.3070 C 0 0 0 0 0 0 2.3954 -0.2550 8.2957 C 0 0 0 0 0 0 2.8666 -0.4029 3.5990 N 0 0 0 0 0 0 3.5692 -0.8979 2.5705 C 0 0 0 0 0 0 3.3185 -0.7105 1.3808 O 0 0 0 0 0 0 4.7971 -1.6560 2.9841 C 0 0 0 0 0 0 4.8438 -2.3846 4.1937 C 0 0 0 0 0 0 6.0207 -3.0825 4.5107 C 0 0 0 0 0 0 7.1084 -3.0919 3.7192 N 0 0 0 0 0 0 7.0585 -2.4089 2.5604 C 0 0 0 0 0 0 5.9315 -1.6813 2.1506 C 0 0 0 0 0 0 -2.4767 1.9433 -0.6529 H 0 0 0 0 0 0 -1.5730 3.4567 -0.5861 H 0 0 0 0 0 0 -1.1520 2.2299 -1.7796 H 0 0 0 0 0 0 -0.4228 0.6828 0.0433 H 0 0 0 0 0 0 0.4839 2.2009 0.1095 H 0 0 0 0 0 0 1.3549 0.5875 1.5104 H 0 0 0 0 0 0 -0.4760 1.4932 6.0346 H 0 0 0 0 0 0 -2.3562 2.6922 3.0292 H 0 0 0 0 0 0 -4.1195 3.7533 3.5491 H 0 0 0 0 0 0 -4.7924 3.1767 5.0506 H 0 0 0 0 0 0 -3.7944 5.1560 6.2472 H 0 0 0 0 0 0 -3.0002 7.1173 4.9346 H 0 0 0 0 0 0 -1.9373 5.7424 4.7071 H 0 0 0 0 0 0 -3.0909 6.1786 3.4480 H 0 0 0 0 0 0 -6.1621 5.1969 5.5217 H 0 0 0 0 0 0 -5.4572 6.8034 5.4421 H 0 0 0 0 0 0 -5.6943 5.8750 3.9641 H 0 0 0 0 0 0 1.3337 1.4359 7.4794 H 0 0 0 0 0 0 0.4155 -0.0764 7.4592 H 0 0 0 0 0 0 2.4732 -1.3328 8.1521 H 0 0 0 0 0 0 3.3895 0.1746 8.1712 H 0 0 0 0 0 0 2.0802 -0.0764 9.3239 H 0 0 0 0 0 0 3.2474 -0.6150 4.5093 H 0 0 0 0 0 0 3.9999 -2.4380 4.8658 H 0 0 0 0 0 0 6.0890 -3.6524 5.4256 H 0 0 0 0 0 0 7.9435 -2.4439 1.9423 H 0 0 0 0 0 0 5.9330 -1.1522 1.2077 H 0 0 0 0 0 0 1 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 20 1 0 0 0 7 8 2 0 0 0 7 17 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 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 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC00881475 > -48.7505 > 8.65241e-05 > 1 > ZINC00881475-279 $$$$ ZINC00881483 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.6352 -8.2036 0.7689 C 0 0 0 0 0 0 -0.7486 -6.9625 0.6546 C 0 0 0 0 0 0 0.6061 -7.3872 0.6004 O 0 0 0 0 0 0 1.5961 -6.4267 0.5075 C 0 0 0 0 0 0 1.3453 -5.0350 0.4429 C 0 0 0 0 0 0 2.4139 -4.1127 0.3465 C 0 0 0 0 0 0 3.7456 -4.5756 0.3110 C 0 0 0 0 0 0 3.9962 -5.9672 0.3735 C 0 0 0 0 0 0 2.9282 -6.8896 0.4765 C 0 0 0 0 0 0 3.0868 -8.3004 0.5429 N 0 0 0 0 0 0 4.1923 -9.0549 0.6507 C 0 0 0 0 0 0 5.3395 -8.6169 0.6952 O 0 0 0 0 0 0 3.9657 -10.5693 0.7177 C 0 0 0 0 0 0 4.5697 -11.2359 1.9758 C 0 0 0 0 0 0 3.8755 -10.7899 3.2765 C 0 0 0 0 0 0 4.5394 -12.7678 1.8513 C 0 0 0 0 0 0 4.7346 -3.6157 0.2132 O 0 0 0 0 0 0 6.0914 -4.0363 0.2041 C 0 0 0 0 0 0 6.9751 -2.7912 0.1139 C 0 0 0 0 0 0 2.2516 -2.7034 0.2783 N 0 0 0 0 0 0 1.1541 -1.9310 0.2882 C 0 0 0 0 0 0 -0.0019 -2.3477 0.3633 O 0 0 0 0 0 0 1.4466 -0.4551 0.1968 C 0 0 0 0 0 0 0.3875 0.4885 0.1960 C 0 0 0 0 0 0 0.6079 1.8234 0.1153 N 0 0 0 0 0 0 1.8995 2.2153 0.0350 C 0 0 0 0 0 0 2.9618 1.2844 0.0350 C 0 0 0 0 0 0 2.7449 -0.0491 0.1153 N 0 0 0 0 0 0 -2.6884 -7.9262 0.8142 H 0 0 0 0 0 0 -1.4989 -8.8618 -0.0893 H 0 0 0 0 0 0 -1.3993 -8.7707 1.6696 H 0 0 0 0 0 0 -0.9123 -6.3148 1.5175 H 0 0 0 0 0 0 -1.0113 -6.4064 -0.2469 H 0 0 0 0 0 0 0.3311 -4.6760 0.4670 H 0 0 0 0 0 0 5.0099 -6.3264 0.3385 H 0 0 0 0 0 0 2.2075 -8.7960 0.5491 H 0 0 0 0 0 0 2.9021 -10.7997 0.6462 H 0 0 0 0 0 0 4.4280 -10.9922 -0.1750 H 0 0 0 0 0 0 5.6185 -10.9392 2.0443 H 0 0 0 0 0 0 4.3242 -11.2729 4.1452 H 0 0 0 0 0 0 3.9631 -9.7137 3.4307 H 0 0 0 0 0 0 2.8144 -11.0407 3.2700 H 0 0 0 0 0 0 5.0802 -13.1025 0.9653 H 0 0 0 0 0 0 5.0076 -13.2425 2.7144 H 0 0 0 0 0 0 3.5180 -13.1431 1.7795 H 0 0 0 0 0 0 6.3274 -4.5886 1.1153 H 0 0 0 0 0 0 6.2846 -4.6859 -0.6511 H 0 0 0 0 0 0 8.0307 -3.0628 0.1036 H 0 0 0 0 0 0 6.7644 -2.2281 -0.7954 H 0 0 0 0 0 0 6.8068 -2.1308 0.9647 H 0 0 0 0 0 0 3.1126 -2.1737 0.2109 H 0 0 0 0 0 0 -0.6450 0.1759 0.2602 H 0 0 0 0 0 0 2.0886 3.2767 -0.0297 H 0 0 0 0 0 0 3.9888 1.6129 -0.0298 H 0 0 0 0 0 0 1 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 20 1 0 0 0 7 8 2 0 0 0 7 17 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 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 13 38 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 M END > ZINC00881483 > 26.1345 > 0.000118521 > 1 > ZINC00881483-280 $$$$ ZINC00887428 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.6222 5.4284 1.1920 C 0 0 0 0 0 0 1.1148 4.0012 1.1192 C 0 0 0 0 0 0 1.7022 3.0251 1.9490 C 0 0 0 0 0 0 1.2487 1.6942 1.9135 C 0 0 0 0 0 0 0.2049 1.3154 1.0408 C 0 0 0 0 0 0 -0.3793 2.2984 0.2109 C 0 0 0 0 0 0 0.0542 3.6463 0.2511 C 0 0 0 0 0 0 -0.5103 4.6462 -0.5925 N 0 0 0 0 0 0 -1.7658 4.7077 -1.0710 C 0 0 0 0 0 0 -2.6518 3.9113 -0.7598 O 0 0 0 0 0 0 -2.0902 5.8582 -2.0371 C 0 0 1 0 0 0 -1.1872 6.1030 -2.5965 H 0 0 0 0 0 0 -3.1470 5.4353 -3.0726 C 0 0 0 0 0 0 -2.6610 7.3432 -1.1530 S 0 0 0 0 0 0 -1.1330 7.8919 -0.4658 C 0 0 0 0 0 0 0.0402 7.8184 -1.1024 N 0 0 0 0 0 0 0.9607 8.3910 -0.2554 N 0 0 0 0 0 0 0.2680 8.7497 0.8267 C 0 0 0 0 0 0 -1.0436 8.4520 0.7564 N 0 0 0 0 0 0 -2.0863 8.6240 1.7552 C 0 0 0 0 0 0 -2.0967 7.4406 2.7396 C 0 0 1 0 0 0 -1.2954 7.5629 3.4694 H 0 0 0 0 0 0 -3.4217 7.2327 3.4765 C 0 0 0 0 0 0 -3.4521 5.7300 3.6599 C 0 0 0 0 0 0 -2.8392 5.2534 2.3498 C 0 0 0 0 0 0 -1.8317 6.2150 2.0596 O 0 0 0 0 0 0 0.8871 9.3956 2.0211 C 0 0 0 0 0 0 -0.2626 -0.0846 0.9935 N 0 3 0 0 0 0 -1.1179 -0.3874 0.1681 O 0 0 0 0 0 0 0.2321 -0.8854 1.7814 O 0 5 0 0 0 0 1.9475 5.7742 0.2105 H 0 0 0 0 0 0 0.8280 6.0820 1.5507 H 0 0 0 0 0 0 2.4666 5.5224 1.8746 H 0 0 0 0 0 0 2.5050 3.2914 2.6213 H 0 0 0 0 0 0 1.7100 0.9585 2.5568 H 0 0 0 0 0 0 -1.1677 1.9980 -0.4636 H 0 0 0 0 0 0 0.0757 5.4456 -0.7928 H 0 0 0 0 0 0 -4.1099 5.2392 -2.5989 H 0 0 0 0 0 0 -3.2969 6.2151 -3.8189 H 0 0 0 0 0 0 -2.8462 4.5277 -3.5971 H 0 0 0 0 0 0 -1.9426 9.5680 2.2802 H 0 0 0 0 0 0 -3.0442 8.7038 1.2418 H 0 0 0 0 0 0 -3.4768 7.7810 4.4173 H 0 0 0 0 0 0 -4.2651 7.5377 2.8554 H 0 0 0 0 0 0 -4.4545 5.3347 3.8271 H 0 0 0 0 0 0 -2.8201 5.4346 4.4985 H 0 0 0 0 0 0 -3.5826 5.2693 1.5513 H 0 0 0 0 0 0 -2.4273 4.2453 2.4100 H 0 0 0 0 0 0 0.4071 10.3523 2.2253 H 0 0 0 0 0 0 0.7868 8.7494 2.8926 H 0 0 0 0 0 0 1.9482 9.5735 1.8444 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 28 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 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 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 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 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 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 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 > ZINC00887428 > 11_R_14_9_13_12 > 21_R_26_20_23_22 > -14.2431 > 5.96191e-05 > 1 > 11_R_14_9_13_12 > 21_R_26_20_23_22 > 11_R_14_9_13_12 > 21_R_26_20_23_22 > ZINC00887428-281 $$$$ ZINC00887430 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.7690 5.6576 4.5408 C 0 0 0 0 0 0 -5.9319 4.6971 4.3523 C 0 0 0 0 0 0 -6.9366 4.6331 5.3386 C 0 0 0 0 0 0 -8.0249 3.7541 5.1892 C 0 0 0 0 0 0 -8.1240 2.9188 4.0541 C 0 0 0 0 0 0 -7.1149 2.9877 3.0670 C 0 0 0 0 0 0 -6.0231 3.8794 3.1999 C 0 0 0 0 0 0 -4.9781 3.9624 2.2396 N 0 0 0 0 0 0 -4.9789 3.6524 0.9323 C 0 0 0 0 0 0 -5.9561 3.2091 0.3327 O 0 0 0 0 0 0 -3.6673 3.9033 0.1703 C 0 0 2 0 0 0 -3.8811 4.7532 -0.4782 H 0 0 0 0 0 0 -3.3045 2.6986 -0.7169 C 0 0 0 0 0 0 -2.2666 4.3589 1.2620 S 0 0 0 0 0 0 -1.1840 5.0609 0.0600 C 0 0 0 0 0 0 -1.5835 5.9004 -0.8983 N 0 0 0 0 0 0 -0.4485 6.2287 -1.6040 N 0 0 0 0 0 0 0.5408 5.5652 -1.0061 C 0 0 0 0 0 0 0.1442 4.8278 0.0500 N 0 0 0 0 0 0 0.9343 3.9835 0.9323 C 0 0 0 0 0 0 1.0823 2.5618 0.3698 C 0 0 1 0 0 0 1.6744 2.5816 -0.5463 H 0 0 0 0 0 0 1.7048 1.5633 1.3441 C 0 0 0 0 0 0 1.1247 0.2549 0.8542 C 0 0 0 0 0 0 -0.2937 0.6685 0.4786 C 0 0 0 0 0 0 -0.1890 2.0166 0.0309 O 0 0 0 0 0 0 1.9618 5.6330 -1.4583 C 0 0 0 0 0 0 -9.2589 1.9850 3.9072 N 0 3 0 0 0 0 -10.1385 2.0065 4.7631 O 0 0 0 0 0 0 -9.2691 1.2242 2.9451 O 0 5 0 0 0 0 -4.7093 6.3541 3.7036 H 0 0 0 0 0 0 -4.8800 6.2444 5.4530 H 0 0 0 0 0 0 -3.8280 5.1108 4.6075 H 0 0 0 0 0 0 -6.8807 5.2586 6.2180 H 0 0 0 0 0 0 -8.7864 3.7174 5.9552 H 0 0 0 0 0 0 -7.1917 2.3364 2.2091 H 0 0 0 0 0 0 -4.1091 4.3702 2.5523 H 0 0 0 0 0 0 -4.1237 2.4349 -1.3872 H 0 0 0 0 0 0 -2.4373 2.9122 -1.3414 H 0 0 0 0 0 0 -3.0735 1.8203 -0.1143 H 0 0 0 0 0 0 0.4527 3.9566 1.9097 H 0 0 0 0 0 0 1.9121 4.4394 1.0862 H 0 0 0 0 0 0 1.3690 1.7560 2.3641 H 0 0 0 0 0 0 2.7950 1.5805 1.3335 H 0 0 0 0 0 0 1.1526 -0.5384 1.6018 H 0 0 0 0 0 0 1.6615 -0.0887 -0.0312 H 0 0 0 0 0 0 -0.9442 0.6442 1.3540 H 0 0 0 0 0 0 -0.7310 0.0257 -0.2859 H 0 0 0 0 0 0 2.3248 4.6385 -1.7152 H 0 0 0 0 0 0 2.0444 6.2673 -2.3414 H 0 0 0 0 0 0 2.5885 6.0538 -0.6725 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 28 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 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 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 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 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 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 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 > ZINC00887430 > 11_S_14_9_13_12 > 21_R_26_20_23_22 > -6.701 > 7.51838e-05 > 1 > 11_S_14_9_13_12 > 21_R_26_20_23_22 > 11_S_14_9_13_12 > 21_R_26_20_23_22 > ZINC00887430-282 $$$$ ZINC00887432 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.2725 -1.9704 -5.2484 C 0 0 0 0 0 0 -2.1798 -3.0161 -5.3673 C 0 0 0 0 0 0 -1.3560 -3.0036 -6.5107 C 0 0 0 0 0 0 -0.3207 -3.9442 -6.6543 C 0 0 0 0 0 0 -0.0967 -4.9204 -5.6590 C 0 0 0 0 0 0 -0.9251 -4.9283 -4.5146 C 0 0 0 0 0 0 -1.9569 -3.9719 -4.3460 C 0 0 0 0 0 0 -2.8064 -3.9722 -3.2017 N 0 0 0 0 0 0 -2.5250 -4.4178 -1.9641 C 0 0 0 0 0 0 -1.4012 -4.7685 -1.6064 O 0 0 0 0 0 0 -3.6739 -4.4268 -0.9438 C 0 0 1 0 0 0 -4.6216 -4.4080 -1.4833 H 0 0 0 0 0 0 -3.6533 -5.7146 -0.1034 C 0 0 0 0 0 0 -3.6108 -2.9751 0.1496 S 0 0 0 0 0 0 -3.9705 -1.7400 -1.0484 C 0 0 0 0 0 0 -5.0180 -1.7973 -1.8750 N 0 0 0 0 0 0 -4.9487 -0.6543 -2.6373 N 0 0 0 0 0 0 -3.8545 -0.0153 -2.2169 C 0 0 0 0 0 0 -3.1981 -0.6541 -1.2288 N 0 0 0 0 0 0 -1.9485 -0.3065 -0.5734 C 0 0 0 0 0 0 -0.7863 -1.0909 -1.1995 C 0 0 2 0 0 0 -0.8754 -2.1498 -0.9518 H 0 0 0 0 0 0 0.6104 -0.5999 -0.8293 C 0 0 0 0 0 0 1.4598 -1.0165 -2.0253 C 0 0 0 0 0 0 0.4423 -1.4810 -3.0712 C 0 0 0 0 0 0 -0.7931 -0.9549 -2.6114 O 0 0 0 0 0 0 -3.3785 1.2718 -2.8043 C 0 0 0 0 0 0 0.9827 -5.9162 -5.8141 N 0 3 0 0 0 0 1.7160 -5.8247 -6.7940 O 0 0 0 0 0 0 1.0979 -6.7899 -4.9610 O 0 5 0 0 0 0 -2.9488 -1.1886 -4.5633 H 0 0 0 0 0 0 -3.4842 -1.5045 -6.2109 H 0 0 0 0 0 0 -4.2053 -2.3977 -4.8803 H 0 0 0 0 0 0 -1.5116 -2.2671 -7.2861 H 0 0 0 0 0 0 0.3012 -3.9191 -7.5379 H 0 0 0 0 0 0 -0.7536 -5.6865 -3.7648 H 0 0 0 0 0 0 -3.7097 -3.5347 -3.3190 H 0 0 0 0 0 0 -3.6665 -6.6017 -0.7375 H 0 0 0 0 0 0 -2.7594 -5.7672 0.5198 H 0 0 0 0 0 0 -4.5201 -5.7651 0.5554 H 0 0 0 0 0 0 -2.0288 -0.5196 0.4931 H 0 0 0 0 0 0 -1.7848 0.7664 -0.6680 H 0 0 0 0 0 0 0.6227 0.4863 -0.7329 H 0 0 0 0 0 0 0.9626 -1.0269 0.1103 H 0 0 0 0 0 0 2.0440 -0.1722 -2.3926 H 0 0 0 0 0 0 2.1526 -1.8209 -1.7755 H 0 0 0 0 0 0 0.3839 -2.5707 -3.0934 H 0 0 0 0 0 0 0.6764 -1.1328 -4.0775 H 0 0 0 0 0 0 -2.3557 1.1649 -3.1661 H 0 0 0 0 0 0 -4.0122 1.5607 -3.6430 H 0 0 0 0 0 0 -3.4125 2.0623 -2.0553 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 28 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 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 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 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 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 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 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 > ZINC00887432 > 11_R_14_9_13_12 > 21_S_26_20_23_22 > -16.1279 > 7.61896e-05 > 1 > 11_R_14_9_13_12 > 21_S_26_20_23_22 > 11_R_14_9_13_12 > 21_S_26_20_23_22 > ZINC00887432-283 $$$$ ZINC00887434 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.3491 4.8714 0.0019 C 0 0 0 0 0 0 1.6388 3.6331 -0.5214 C 0 0 0 0 0 0 2.3004 2.8446 -1.4840 C 0 0 0 0 0 0 1.6910 1.6885 -2.0024 C 0 0 0 0 0 0 0.4088 1.2956 -1.5612 C 0 0 0 0 0 0 -0.2533 2.0906 -0.5986 C 0 0 0 0 0 0 0.3404 3.2696 -0.0818 C 0 0 0 0 0 0 -0.2975 4.0832 0.8990 N 0 0 0 0 0 0 -1.5941 4.1358 1.2543 C 0 0 0 0 0 0 -2.4991 3.5627 0.6511 O 0 0 0 0 0 0 -1.9437 5.0412 2.4467 C 0 0 2 0 0 0 -1.0215 5.3176 2.9597 H 0 0 0 0 0 0 -2.8364 4.2999 3.4548 C 0 0 0 0 0 0 -2.7525 6.5809 1.9139 S 0 0 0 0 0 0 -1.4926 7.1533 0.8287 C 0 0 0 0 0 0 -0.2172 7.3026 1.1969 N 0 0 0 0 0 0 0.4378 7.7461 0.0714 N 0 0 0 0 0 0 -0.4973 7.8158 -0.8797 C 0 0 0 0 0 0 -1.7222 7.4367 -0.4655 N 0 0 0 0 0 0 -2.9704 7.3523 -1.2055 C 0 0 0 0 0 0 -3.8233 8.6110 -1.0027 C 0 0 2 0 0 0 -4.0729 8.7348 0.0533 H 0 0 0 0 0 0 -5.0971 8.6550 -1.8431 C 0 0 0 0 0 0 -5.3524 10.1449 -2.0331 C 0 0 0 0 0 0 -4.0727 10.8168 -1.5281 C 0 0 0 0 0 0 -3.1250 9.7630 -1.4440 O 0 0 0 0 0 0 -0.2148 8.2537 -2.2784 C 0 0 0 0 0 0 -0.2254 0.0728 -2.0944 N 0 3 0 0 0 0 -1.3149 -0.2647 -1.6432 O 0 0 0 0 0 0 0.3708 -0.5540 -2.9651 O 0 5 0 0 0 0 2.0699 5.7381 -0.5958 H 0 0 0 0 0 0 2.1168 5.0798 1.0458 H 0 0 0 0 0 0 3.4310 4.7566 -0.0683 H 0 0 0 0 0 0 3.2849 3.1235 -1.8320 H 0 0 0 0 0 0 2.2155 1.0961 -2.7387 H 0 0 0 0 0 0 -1.2266 1.7677 -0.2616 H 0 0 0 0 0 0 0.2996 4.7548 1.3601 H 0 0 0 0 0 0 -3.8052 4.0529 3.0182 H 0 0 0 0 0 0 -2.3746 3.3680 3.7829 H 0 0 0 0 0 0 -3.0172 4.9100 4.3396 H 0 0 0 0 0 0 -2.7477 7.2054 -2.2619 H 0 0 0 0 0 0 -3.5142 6.4645 -0.8794 H 0 0 0 0 0 0 -4.9290 8.1881 -2.8145 H 0 0 0 0 0 0 -5.9286 8.1384 -1.3625 H 0 0 0 0 0 0 -6.2194 10.4863 -1.4664 H 0 0 0 0 0 0 -5.5291 10.3723 -3.0849 H 0 0 0 0 0 0 -4.2265 11.2418 -0.5348 H 0 0 0 0 0 0 -3.7253 11.6123 -2.1881 H 0 0 0 0 0 0 -0.3681 7.4255 -2.9696 H 0 0 0 0 0 0 -0.8714 9.0777 -2.5567 H 0 0 0 0 0 0 0.8175 8.5927 -2.3659 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 28 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 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 27 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 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 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 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 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 > ZINC00887434 > 11_S_14_9_13_12 > 21_S_26_20_23_22 > -12.8613 > 9.35138e-05 > 1 > 11_S_14_9_13_12 > 21_S_26_20_23_22 > 11_S_14_9_13_12 > 21_S_26_20_23_22 > ZINC00887434-284 $$$$ ZINC00887437 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.6984 -13.0916 -1.7280 C 0 0 0 0 0 0 0.5399 -12.0202 -0.6457 C 0 0 0 0 0 0 1.2087 -10.8404 -1.0562 O 0 0 0 0 0 0 1.1979 -9.7599 -0.2504 C 0 0 0 0 0 0 0.6341 -9.7393 0.8446 O 0 0 0 0 0 0 1.9407 -8.5999 -0.8226 C 0 0 0 0 0 0 2.6140 -8.6849 -2.0649 C 0 0 0 0 0 0 3.3160 -7.5751 -2.5711 C 0 0 0 0 0 0 3.3483 -6.3699 -1.8464 C 0 0 0 0 0 0 2.6713 -6.2594 -0.6146 C 0 0 0 0 0 0 1.9781 -7.3829 -0.1039 C 0 0 0 0 0 0 2.7638 -5.0181 0.0692 N 0 0 0 0 0 0 1.9574 -4.4958 1.0096 C 0 0 0 0 0 0 0.9458 -5.0415 1.4417 O 0 0 0 0 0 0 2.3521 -3.1223 1.5487 C 0 0 0 0 0 0 3.3053 -2.1041 0.3706 S 0 0 0 0 0 0 3.3949 -0.6216 1.3207 C 0 0 0 0 0 0 3.2854 -0.5728 2.6501 N 0 0 0 0 0 0 3.4090 0.7566 2.9841 N 0 0 0 0 0 0 3.5834 1.3966 1.8268 C 0 0 0 0 0 0 3.5997 0.5821 0.7524 N 0 0 0 0 0 0 3.7655 0.9086 -0.6548 C 0 0 0 0 0 0 2.4080 1.0338 -1.3597 C 0 0 2 0 0 0 1.8599 0.0911 -1.3007 H 0 0 0 0 0 0 2.4870 1.4955 -2.8125 C 0 0 0 0 0 0 1.1462 2.1808 -3.0435 C 0 0 0 0 0 0 0.5476 2.3265 -1.6415 C 0 0 0 0 0 0 1.6268 2.0525 -0.7603 O 0 0 0 0 0 0 3.7513 2.8767 1.7267 C 0 0 0 0 0 0 0.1923 -14.0124 -1.4383 H 0 0 0 0 0 0 0.2715 -12.7584 -2.6742 H 0 0 0 0 0 0 1.7497 -13.3260 -1.8963 H 0 0 0 0 0 0 0.9578 -12.3735 0.2983 H 0 0 0 0 0 0 -0.5170 -11.8074 -0.4779 H 0 0 0 0 0 0 2.6041 -9.6006 -2.6388 H 0 0 0 0 0 0 3.8312 -7.6497 -3.5177 H 0 0 0 0 0 0 3.8922 -5.5288 -2.2508 H 0 0 0 0 0 0 1.4716 -7.3294 0.8495 H 0 0 0 0 0 0 3.4937 -4.3908 -0.2335 H 0 0 0 0 0 0 2.9319 -3.2664 2.4609 H 0 0 0 0 0 0 1.4452 -2.5849 1.8296 H 0 0 0 0 0 0 4.3278 1.8381 -0.7396 H 0 0 0 0 0 0 4.3721 0.1362 -1.1281 H 0 0 0 0 0 0 3.2917 2.2211 -2.9373 H 0 0 0 0 0 0 2.6677 0.6708 -3.5026 H 0 0 0 0 0 0 0.4910 1.5882 -3.6830 H 0 0 0 0 0 0 1.2868 3.1529 -3.5176 H 0 0 0 0 0 0 -0.2428 1.5912 -1.4813 H 0 0 0 0 0 0 0.1309 3.3179 -1.4617 H 0 0 0 0 0 0 4.7430 3.1186 1.3460 H 0 0 0 0 0 0 2.9990 3.2989 1.0612 H 0 0 0 0 0 0 3.6360 3.3352 2.7091 H 0 0 0 0 0 0 1 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 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 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 12 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 16 1 0 0 0 15 40 1 0 0 0 15 41 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 29 1 0 0 0 21 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 23 28 1 0 0 0 23 25 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 27 28 1 0 0 0 27 48 1 0 0 0 27 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 > ZINC00887437 > 23_S_28_22_25_24 > -12.6234 > 0.000116893 > 1 > 23_S_28_22_25_24 > 23_S_28_22_25_24 > ZINC00887437-285 $$$$ ZINC00887593 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -3.6384 7.9591 2.2091 C 0 0 0 0 0 0 -2.2402 7.7633 1.6167 C 0 0 0 0 0 0 -2.0535 6.3915 1.3053 O 0 0 0 0 0 0 -0.8861 5.9830 0.7694 C 0 0 0 0 0 0 0.0453 6.7544 0.5306 O 0 0 0 0 0 0 -0.8488 4.5099 0.5015 C 0 0 0 0 0 0 -1.9608 3.6967 0.8011 C 0 0 0 0 0 0 -1.9796 2.3702 0.5810 N 0 0 0 0 0 0 -0.8783 1.8550 0.0617 C 0 0 0 0 0 0 0.2292 2.4975 -0.2706 N 0 0 0 0 0 0 0.2498 3.8166 -0.0526 C 0 0 0 0 0 0 1.4012 4.3915 -0.4104 N 0 0 0 0 0 0 -0.8644 0.1088 -0.2624 S 0 0 0 0 0 0 -2.2766 -0.4480 0.7477 C 0 0 0 0 0 0 -2.4373 -1.9625 0.8141 C 0 0 0 0 0 0 -3.0886 -2.4592 1.7302 O 0 0 0 0 0 0 -1.8630 -2.6724 -0.1698 N 0 0 0 0 0 0 -1.7423 -4.0826 -0.2402 C 0 0 0 0 0 0 -0.4414 -4.6430 -0.2269 C 0 0 0 0 0 0 -0.2764 -6.0392 -0.3286 C 0 0 0 0 0 0 -1.3970 -6.8815 -0.4543 C 0 0 0 0 0 0 -2.6887 -6.3233 -0.4940 C 0 0 0 0 0 0 -2.8720 -4.9283 -0.3999 C 0 0 0 0 0 0 -4.2854 -4.3775 -0.4912 C 0 0 0 0 0 0 -1.2138 -8.3813 -0.5589 C 0 0 0 0 0 0 0.7878 -3.7604 -0.0861 C 0 0 0 0 0 0 -3.8100 9.0062 2.4585 H 0 0 0 0 0 0 -4.4104 7.6531 1.5026 H 0 0 0 0 0 0 -3.7641 7.3738 3.1203 H 0 0 0 0 0 0 -1.4803 8.0882 2.3290 H 0 0 0 0 0 0 -2.1250 8.3668 0.7151 H 0 0 0 0 0 0 -2.8690 4.0965 1.2277 H 0 0 0 0 0 0 2.1496 3.8418 -0.8019 H 0 0 0 0 0 0 1.5435 5.3873 -0.2964 H 0 0 0 0 0 0 -2.1544 -0.0714 1.7638 H 0 0 0 0 0 0 -3.1974 -0.0176 0.3539 H 0 0 0 0 0 0 -1.2687 -2.1348 -0.7831 H 0 0 0 0 0 0 0.7146 -6.4687 -0.3076 H 0 0 0 0 0 0 -3.5466 -6.9705 -0.6040 H 0 0 0 0 0 0 -4.3117 -3.4497 -1.0620 H 0 0 0 0 0 0 -4.9523 -5.0851 -0.9834 H 0 0 0 0 0 0 -4.6779 -4.1830 0.5070 H 0 0 0 0 0 0 -1.1190 -8.6763 -1.6041 H 0 0 0 0 0 0 -0.3177 -8.7024 -0.0273 H 0 0 0 0 0 0 -2.0659 -8.9077 -0.1281 H 0 0 0 0 0 0 0.7244 -3.1643 0.8249 H 0 0 0 0 0 0 1.7014 -4.3528 -0.0339 H 0 0 0 0 0 0 0.8731 -3.0849 -0.9375 H 0 0 0 0 0 0 1 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 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 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 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 26 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 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 43 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 26 48 1 0 0 0 M END > ZINC00887593 > -128.712 > 0.000120714 > 1 > ZINC00887593-286 $$$$ ZINC00897895 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.9609 9.2307 2.1025 C 0 0 0 0 0 0 -0.2723 8.3161 1.0786 C 0 0 0 0 0 0 -0.0205 6.8840 1.5991 C 0 0 2 0 0 0 -0.9528 6.5024 2.0142 H 0 0 0 0 0 0 1.0413 6.8394 2.7142 C 0 0 0 0 0 0 0.3824 5.9415 0.4521 C 0 0 0 0 0 0 1.3679 6.2131 -0.2371 O 0 0 0 0 0 0 -0.4135 4.6945 0.2853 C 0 0 0 0 0 0 -1.8245 4.6842 0.1313 C 0 0 0 0 0 0 -2.5114 3.4566 -0.0536 C 0 0 0 0 0 0 -1.7912 2.2361 -0.1092 C 0 0 0 0 0 0 -0.3819 2.2222 -0.0134 C 0 0 0 0 0 0 0.2708 3.4668 0.2079 C 0 0 0 0 0 0 1.6269 3.2514 0.3489 O 0 0 0 0 0 0 1.8888 1.9053 0.1919 C 0 0 0 0 0 0 0.6746 1.2194 -0.0886 C 0 0 0 0 0 0 0.7580 -0.1657 -0.3548 C 0 0 0 0 0 0 2.0002 -0.8467 -0.2829 C 0 0 0 0 0 0 3.1879 -0.1358 0.0283 C 0 0 0 0 0 0 3.1397 1.2638 0.2556 C 0 0 0 0 0 0 4.3361 2.0712 0.6129 C 0 0 0 0 0 0 4.3857 2.8205 1.5899 O 0 0 0 0 0 0 5.5280 1.9989 -0.3488 C 0 0 0 0 0 0 5.9531 3.3706 -0.9214 C 0 0 0 0 0 0 7.2732 3.2444 -1.6974 C 0 0 0 0 0 0 4.8668 4.0123 -1.8061 C 0 0 0 0 0 0 4.3694 -0.8241 0.1052 O 0 0 0 0 0 0 2.0745 -2.3451 -0.5483 C 0 0 0 0 0 0 -0.3827 -0.8281 -0.7138 O 0 0 0 0 0 0 -2.4461 1.0424 -0.2315 O 0 0 0 0 0 0 -4.0291 3.4626 -0.1872 C 0 0 0 0 0 0 -2.5488 5.8462 0.1500 O 0 0 0 0 0 0 -1.1684 10.2087 1.6675 H 0 0 0 0 0 0 -1.9099 8.8074 2.4329 H 0 0 0 0 0 0 -0.3379 9.3908 2.9823 H 0 0 0 0 0 0 0.6694 8.7660 0.7598 H 0 0 0 0 0 0 -0.8972 8.2689 0.1849 H 0 0 0 0 0 0 1.9746 7.3022 2.3901 H 0 0 0 0 0 0 0.7020 7.3590 3.6094 H 0 0 0 0 0 0 1.2693 5.8123 3.0031 H 0 0 0 0 0 0 6.3556 1.5524 0.2017 H 0 0 0 0 0 0 5.2932 1.3144 -1.1635 H 0 0 0 0 0 0 6.1347 4.0453 -0.0822 H 0 0 0 0 0 0 7.1677 2.5844 -2.5591 H 0 0 0 0 0 0 7.6104 4.2155 -2.0618 H 0 0 0 0 0 0 8.0651 2.8419 -1.0648 H 0 0 0 0 0 0 4.6074 3.3721 -2.6498 H 0 0 0 0 0 0 3.9521 4.2115 -1.2451 H 0 0 0 0 0 0 5.2026 4.9690 -2.2075 H 0 0 0 0 0 0 4.2662 -1.7568 -0.0098 H 0 0 0 0 0 0 2.7229 -2.5448 -1.4015 H 0 0 0 0 0 0 2.4724 -2.8632 0.3242 H 0 0 0 0 0 0 1.1023 -2.7850 -0.7681 H 0 0 0 0 0 0 -0.9672 -0.2799 -1.2253 H 0 0 0 0 0 0 -2.0161 0.3484 0.2556 H 0 0 0 0 0 0 -4.4840 3.9101 0.6966 H 0 0 0 0 0 0 -4.3272 4.0365 -1.0646 H 0 0 0 0 0 0 -4.4488 2.4632 -0.2967 H 0 0 0 0 0 0 -3.4691 5.7162 -0.0228 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 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 31 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 16 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 17 18 1 0 0 0 17 29 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 19 27 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 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 43 1 0 0 0 25 44 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 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC00897895 > 3_S_6_2_5_4 > 61.2651 > 9.25181e-05 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC00897895-287 $$$$ ZINC00902808 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -6.3036 -3.0706 -0.6224 C 0 0 0 0 0 0 -5.8471 -1.6625 -0.9637 C 0 0 0 0 0 0 -6.3736 -1.0346 -2.1099 C 0 0 0 0 0 0 -5.9684 0.2657 -2.4532 C 0 0 0 0 0 0 -5.0303 0.9451 -1.6566 C 0 0 0 0 0 0 -4.4861 0.3299 -0.5016 C 0 0 0 0 0 0 -4.9079 -0.9774 -0.1524 C 0 0 0 0 0 0 -4.3415 -1.6511 1.0909 C 0 0 0 0 0 0 -3.5563 0.9404 0.3123 O 0 0 0 0 0 0 -2.9966 2.1800 -0.1031 C 0 0 0 0 0 0 -1.9337 2.5409 0.8885 C 0 0 0 0 0 0 -1.8988 3.7093 1.5334 N 0 0 0 0 0 0 -0.7913 3.6448 2.3473 N 0 0 0 0 0 0 -0.2500 2.4447 2.1255 C 0 0 0 0 0 0 -0.9150 1.7141 1.2098 N 0 0 0 0 0 0 -0.6147 0.3785 0.7176 C 0 0 0 0 0 0 1.1960 1.8351 2.9316 S 0 0 0 0 0 0 1.5411 3.2562 4.0278 C 0 0 0 0 0 0 2.7640 3.0899 4.9308 C 0 0 0 0 0 0 3.0869 4.0175 5.6700 O 0 0 0 0 0 0 3.4139 1.9183 4.8540 N 0 0 0 0 0 0 4.5560 1.4786 5.5525 C 0 0 0 0 0 0 5.2907 2.2072 6.5288 C 0 0 0 0 0 0 6.2825 1.3374 6.8818 C 0 0 0 0 0 0 6.1630 0.1780 6.1813 O 0 0 0 0 0 0 5.0544 0.2777 5.3327 N 0 0 0 0 0 0 7.4146 1.4209 7.8450 C 0 0 0 0 0 0 -5.4474 -3.7287 -0.4730 H 0 0 0 0 0 0 -6.9027 -3.0654 0.2884 H 0 0 0 0 0 0 -6.9121 -3.4965 -1.4205 H 0 0 0 0 0 0 -7.0939 -1.5463 -2.7322 H 0 0 0 0 0 0 -6.3788 0.7435 -3.3309 H 0 0 0 0 0 0 -4.7506 1.9429 -1.9568 H 0 0 0 0 0 0 -5.1329 -2.1270 1.6691 H 0 0 0 0 0 0 -3.6156 -2.4122 0.8056 H 0 0 0 0 0 0 -3.8455 -0.9479 1.7591 H 0 0 0 0 0 0 -3.7571 2.9622 -0.1201 H 0 0 0 0 0 0 -2.5455 2.1041 -1.0934 H 0 0 0 0 0 0 -1.0348 -0.3620 1.3986 H 0 0 0 0 0 0 0.4636 0.2330 0.6514 H 0 0 0 0 0 0 -1.0403 0.2294 -0.2745 H 0 0 0 0 0 0 1.6855 4.1507 3.4206 H 0 0 0 0 0 0 0.6732 3.4390 4.6625 H 0 0 0 0 0 0 3.0305 1.2548 4.1979 H 0 0 0 0 0 0 5.1174 3.2039 6.9068 H 0 0 0 0 0 0 7.4243 2.3845 8.3540 H 0 0 0 0 0 0 7.3352 0.6385 8.5996 H 0 0 0 0 0 0 8.3671 1.2989 7.3295 H 0 0 0 0 0 0 1 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 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 17 1 0 0 0 15 16 1 0 0 0 16 39 1 0 0 0 16 40 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 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 26 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 27 1 0 0 0 25 26 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00902808 > -30.8762 > 0.000123952 > 1 > ZINC00902808-288 $$$$ ZINC00902843 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.8132 1.8813 -2.2344 C 0 0 0 0 0 0 -7.0573 2.2624 -0.7678 C 0 0 0 0 0 0 -6.6648 1.2006 0.1509 N 0 0 0 0 0 0 -7.4256 0.2660 0.7627 C 0 0 0 0 0 0 -6.7345 -0.5509 1.5611 N 0 0 0 0 0 0 -5.4277 -0.1317 1.4703 N 0 0 0 0 0 0 -5.4383 0.9022 0.6256 C 0 0 0 0 0 0 -4.0059 1.8216 0.1591 S 0 0 0 0 0 0 -2.7329 0.8468 1.0361 C 0 0 0 0 0 0 -1.2978 1.3352 0.8352 C 0 0 0 0 0 0 -0.3840 0.7449 1.4077 O 0 0 0 0 0 0 -1.1302 2.3960 0.0306 N 0 0 0 0 0 0 0.0548 3.0617 -0.3410 C 0 0 0 0 0 0 1.3779 2.7400 0.0710 C 0 0 0 0 0 0 2.1369 3.6797 -0.5659 C 0 0 0 0 0 0 1.3451 4.5037 -1.3030 O 0 0 0 0 0 0 0.0133 4.1001 -1.1528 N 0 0 0 0 0 0 3.5997 3.9545 -0.6001 C 0 0 0 0 0 0 -8.9083 0.1686 0.5760 C 0 0 0 0 0 0 -9.1449 -0.1181 -0.7964 O 0 0 0 0 0 0 -10.4490 -0.2412 -1.2287 C 0 0 0 0 0 0 -11.5708 -0.0164 -0.3916 C 0 0 0 0 0 0 -12.8766 -0.1378 -0.8979 C 0 0 0 0 0 0 -13.0808 -0.4797 -2.2447 C 0 0 0 0 0 0 -11.9799 -0.7104 -3.0931 C 0 0 0 0 0 0 -10.6613 -0.6022 -2.5827 C 0 0 0 0 0 0 -9.4649 -0.8673 -3.4869 C 0 0 0 0 0 0 -12.2384 -1.0718 -4.5458 C 0 0 0 0 0 0 -5.7573 1.6894 -2.4271 H 0 0 0 0 0 0 -7.3697 0.9855 -2.5079 H 0 0 0 0 0 0 -7.1302 2.6830 -2.9017 H 0 0 0 0 0 0 -8.1099 2.5006 -0.6164 H 0 0 0 0 0 0 -6.5019 3.1665 -0.5156 H 0 0 0 0 0 0 -2.7867 -0.1917 0.7070 H 0 0 0 0 0 0 -2.9487 0.8536 2.1052 H 0 0 0 0 0 0 -1.9772 2.7740 -0.3662 H 0 0 0 0 0 0 1.7133 1.9496 0.7260 H 0 0 0 0 0 0 4.1454 3.2432 0.0194 H 0 0 0 0 0 0 3.9805 3.8807 -1.6186 H 0 0 0 0 0 0 3.8105 4.9583 -0.2316 H 0 0 0 0 0 0 -9.3032 -0.6268 1.2103 H 0 0 0 0 0 0 -9.3644 1.1130 0.8749 H 0 0 0 0 0 0 -11.4643 0.2527 0.6474 H 0 0 0 0 0 0 -13.7249 0.0354 -0.2519 H 0 0 0 0 0 0 -14.0899 -0.5652 -2.6220 H 0 0 0 0 0 0 -9.6594 -1.6884 -4.1757 H 0 0 0 0 0 0 -9.2304 0.0243 -4.0679 H 0 0 0 0 0 0 -8.5784 -1.1466 -2.9180 H 0 0 0 0 0 0 -11.6516 -0.4388 -5.2119 H 0 0 0 0 0 0 -11.9742 -2.1132 -4.7307 H 0 0 0 0 0 0 -13.2886 -0.9412 -4.8077 H 0 0 0 0 0 0 1 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 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 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 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 18 1 0 0 0 16 17 1 0 0 0 18 38 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 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 28 1 0 0 0 26 27 1 0 0 0 27 46 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 28 51 1 0 0 0 M END > ZINC00902843 > -23.6616 > 9.63313e-05 > 1 > ZINC00902843-289 $$$$ ZINC00902949 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.1180 2.4518 -2.6378 C 0 0 0 0 0 0 -2.6774 1.0115 -2.8759 C 0 0 0 0 0 0 -2.4039 0.6809 -4.0270 O 0 0 0 0 0 0 -2.6021 0.0878 -1.7191 C 0 0 0 0 0 0 -2.5332 -1.2488 -1.7608 C 0 0 0 0 0 0 -2.4701 -1.7676 -0.4179 C 0 0 0 0 0 0 -2.3748 -2.9505 -0.1001 O 0 0 0 0 0 0 -2.5136 -0.7121 0.4200 N 0 0 0 0 0 0 -2.6225 0.5696 -0.2879 C 0 0 1 0 0 0 -3.6069 0.9984 -0.0955 H 0 0 0 0 0 0 -1.5288 1.5610 0.1014 C 0 0 0 0 0 0 -0.1768 1.3066 -0.2169 C 0 0 0 0 0 0 0.8251 2.2034 0.1968 C 0 0 0 0 0 0 0.4789 3.3482 0.9359 C 0 0 0 0 0 0 -0.8622 3.6188 1.2673 C 0 0 0 0 0 0 -1.8670 2.7184 0.8370 C 0 0 0 0 0 0 -1.0977 4.7579 2.0088 O 0 0 0 0 0 0 -2.4303 5.0212 2.4245 C 0 0 0 0 0 0 1.4398 4.2159 1.3528 O 0 0 0 0 0 0 -2.3087 -0.7713 1.8703 C 0 0 0 0 0 0 -3.4592 -0.1191 2.6573 C 0 0 0 0 0 0 -3.0869 0.1085 4.1086 C 0 0 0 0 0 0 -3.6593 -0.6705 5.1306 C 0 0 0 0 0 0 -3.3027 -0.4409 6.4721 C 0 0 0 0 0 0 -2.3640 0.5669 6.8097 C 0 0 0 0 0 0 -1.7807 1.3455 5.7828 C 0 0 0 0 0 0 -2.1544 1.1129 4.4366 C 0 0 0 0 0 0 -0.8658 2.3069 6.1608 O 0 0 0 0 0 0 -0.1359 2.9823 5.1467 C 0 0 0 0 0 0 -1.9707 0.8412 8.1034 O 0 0 0 0 0 0 -2.5133 0.0599 9.1565 C 0 0 0 0 0 0 -2.5111 -2.0589 -2.8289 O 0 0 0 0 0 0 -2.3115 3.0220 -2.1774 H 0 0 0 0 0 0 -3.3719 2.9256 -3.5861 H 0 0 0 0 0 0 -3.9941 2.4879 -1.9918 H 0 0 0 0 0 0 0.1033 0.4214 -0.7704 H 0 0 0 0 0 0 1.8607 2.0110 -0.0443 H 0 0 0 0 0 0 -2.9035 2.8930 1.0792 H 0 0 0 0 0 0 -2.4467 5.9296 3.0268 H 0 0 0 0 0 0 -3.0898 5.1805 1.5704 H 0 0 0 0 0 0 -2.8249 4.2117 3.0406 H 0 0 0 0 0 0 1.0245 4.9385 1.8038 H 0 0 0 0 0 0 -2.1775 -1.8013 2.2078 H 0 0 0 0 0 0 -1.3656 -0.2714 2.0928 H 0 0 0 0 0 0 -3.7248 0.8515 2.2404 H 0 0 0 0 0 0 -4.3562 -0.7365 2.5903 H 0 0 0 0 0 0 -4.3730 -1.4468 4.8945 H 0 0 0 0 0 0 -3.7643 -1.0565 7.2280 H 0 0 0 0 0 0 -1.7284 1.6955 3.6348 H 0 0 0 0 0 0 0.3965 2.2842 4.4989 H 0 0 0 0 0 0 -0.7887 3.6111 4.5413 H 0 0 0 0 0 0 0.6065 3.6315 5.6102 H 0 0 0 0 0 0 -2.0936 0.3956 10.1047 H 0 0 0 0 0 0 -3.5966 0.1713 9.2183 H 0 0 0 0 0 0 -2.2622 -0.9953 9.0406 H 0 0 0 0 0 0 -2.4248 -2.9417 -2.4913 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 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 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 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 17 1 0 0 0 16 38 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 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 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00902949 > 9_S_8_4_11_10 > 24.6374 > 9.28145e-05 > 1 > 9_S_8_4_11_10 > 9_S_8_4_11_10 > ZINC00902949-290 $$$$ ZINC00902949 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.2112 1.4153 -3.5168 C 0 0 0 0 0 0 -1.5656 0.4779 -2.3710 C 0 0 0 0 0 0 -0.7739 -0.3908 -2.0064 O 0 0 0 0 0 0 -2.9303 0.6813 -1.6957 C 0 0 1 0 0 0 -3.6771 -0.6370 -1.7884 C 0 0 0 0 0 0 -3.5473 -1.3631 -0.4458 C 0 0 0 0 0 0 -3.8728 -2.5282 -0.2178 O 0 0 0 0 0 0 -3.0389 -0.4734 0.4238 N 0 0 0 0 0 0 -2.9075 0.8711 -0.1584 C 0 0 1 0 0 0 -3.8482 1.3675 0.0894 H 0 0 0 0 0 0 -1.8103 1.7812 0.4087 C 0 0 0 0 0 0 -0.5048 1.2999 0.6583 C 0 0 0 0 0 0 0.4689 2.1414 1.2247 C 0 0 0 0 0 0 0.1431 3.4697 1.5447 C 0 0 0 0 0 0 -1.1452 3.9781 1.2966 C 0 0 0 0 0 0 -2.1185 3.1256 0.7188 C 0 0 0 0 0 0 -1.3650 5.2932 1.6503 O 0 0 0 0 0 0 -2.6748 5.8186 1.4929 C 0 0 0 0 0 0 1.0688 4.2890 2.1119 O 0 0 0 0 0 0 -2.7926 -0.7403 1.8462 C 0 0 0 0 0 0 -3.7186 0.0748 2.7670 C 0 0 0 0 0 0 -3.1885 0.1266 4.1847 C 0 0 0 0 0 0 -3.7337 -0.6901 5.1915 C 0 0 0 0 0 0 -3.2238 -0.6229 6.5012 C 0 0 0 0 0 0 -2.1595 0.2587 6.8201 C 0 0 0 0 0 0 -1.6055 1.0755 5.8066 C 0 0 0 0 0 0 -2.1297 1.0036 4.4928 C 0 0 0 0 0 0 -0.5683 1.9124 6.1650 O 0 0 0 0 0 0 0.0875 2.6528 5.1450 C 0 0 0 0 0 0 -1.6151 0.3719 8.0830 O 0 0 0 0 0 0 -2.1283 -0.4518 9.1182 C 0 0 0 0 0 0 -4.3263 -1.0060 -2.7696 O 0 0 0 0 0 0 -0.2501 1.1352 -3.9483 H 0 0 0 0 0 0 -1.9688 1.3630 -4.2985 H 0 0 0 0 0 0 -1.1424 2.4420 -3.1582 H 0 0 0 0 0 0 -0.2392 0.2774 0.4279 H 0 0 0 0 0 0 1.4633 1.7664 1.4205 H 0 0 0 0 0 0 -3.1160 3.4872 0.5242 H 0 0 0 0 0 0 -2.6937 6.8499 1.8454 H 0 0 0 0 0 0 -2.9791 5.8233 0.4455 H 0 0 0 0 0 0 -3.4031 5.2570 2.0797 H 0 0 0 0 0 0 0.6839 5.1472 2.2302 H 0 0 0 0 0 0 -2.9014 -1.8030 2.0725 H 0 0 0 0 0 0 -1.7513 -0.5158 2.0687 H 0 0 0 0 0 0 -3.8127 1.1056 2.4266 H 0 0 0 0 0 0 -4.7260 -0.3438 2.7555 H 0 0 0 0 0 0 -4.5420 -1.3712 4.9672 H 0 0 0 0 0 0 -3.6678 -1.2628 7.2473 H 0 0 0 0 0 0 -1.7278 1.6153 3.6994 H 0 0 0 0 0 0 0.5068 1.9972 4.3805 H 0 0 0 0 0 0 -0.5864 3.3705 4.6754 H 0 0 0 0 0 0 0.9123 3.2155 5.5817 H 0 0 0 0 0 0 -1.5859 -0.2468 10.0411 H 0 0 0 0 0 0 -3.1834 -0.2474 9.3042 H 0 0 0 0 0 0 -1.9978 -1.5099 8.8878 H 0 0 0 0 0 0 -3.4773 1.4814 -2.1927 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 4 1 0 0 0 2 3 2 0 0 0 4 56 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 32 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 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 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 17 1 0 0 0 16 38 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 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 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00902949 > 4_S_5_2_9_56 > 9_R_8_11_4_10 > 17.8105 > 0.000163406 > 1 > 4_S_5_2_9_56 > 9_R_8_11_4_10 > 4_S_5_2_9_56 > 9_R_8_11_4_10 > ZINC00902949-291 $$$$ ZINC00902949 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.4458 0.5105 -4.0148 C 0 0 0 0 0 0 -3.0386 1.0149 -2.6405 C 0 0 0 0 0 0 -2.8819 2.3478 -2.6782 O 0 0 0 0 0 0 -2.8354 0.2820 -1.5218 C 0 0 0 0 0 0 -2.9691 -1.1750 -1.4167 C 0 0 0 0 0 0 -2.6808 -1.5489 0.0365 C 0 0 0 0 0 0 -2.7075 -2.6835 0.5148 O 0 0 0 0 0 0 -2.4203 -0.4054 0.6925 N 0 0 0 0 0 0 -2.4796 0.7990 -0.1391 C 0 0 1 0 0 0 -3.3130 1.4088 0.2140 H 0 0 0 0 0 0 -1.1896 1.6118 -0.1106 C 0 0 0 0 0 0 0.0414 1.0191 -0.4678 C 0 0 0 0 0 0 1.2248 1.7787 -0.4369 C 0 0 0 0 0 0 1.1805 3.1282 -0.0465 C 0 0 0 0 0 0 -0.0351 3.7381 0.3179 C 0 0 0 0 0 0 -1.2243 2.9684 0.2824 C 0 0 0 0 0 0 0.0284 5.0652 0.6890 O 0 0 0 0 0 0 -1.1745 5.7103 1.0805 C 0 0 0 0 0 0 2.3190 3.8716 -0.0125 O 0 0 0 0 0 0 -2.1402 -0.3180 2.1269 C 0 0 0 0 0 0 -3.4340 -0.3105 2.9560 C 0 0 0 0 0 0 -3.1471 -0.1797 4.4383 C 0 0 0 0 0 0 -3.0420 -1.3299 5.2415 C 0 0 0 0 0 0 -2.7680 -1.2073 6.6155 C 0 0 0 0 0 0 -2.5918 0.0693 7.2057 C 0 0 0 0 0 0 -2.6921 1.2276 6.4000 C 0 0 0 0 0 0 -2.9713 1.0931 5.0165 C 0 0 0 0 0 0 -2.5075 2.4435 7.0259 O 0 0 0 0 0 0 -2.5562 3.6251 6.2422 C 0 0 0 0 0 0 -2.3203 0.2597 8.5451 O 0 0 0 0 0 0 -2.2052 -0.8811 9.3815 C 0 0 0 0 0 0 -3.2611 -1.9776 -2.3054 O 0 0 0 0 0 0 -4.3982 -0.0180 -3.9599 H 0 0 0 0 0 0 -3.5554 1.3205 -4.7378 H 0 0 0 0 0 0 -2.6974 -0.1823 -4.4016 H 0 0 0 0 0 0 0.0917 -0.0179 -0.7680 H 0 0 0 0 0 0 2.1683 1.3287 -0.7109 H 0 0 0 0 0 0 -2.1705 3.4049 0.5628 H 0 0 0 0 0 0 -0.9575 6.7443 1.3488 H 0 0 0 0 0 0 -1.9012 5.7273 0.2671 H 0 0 0 0 0 0 -1.6187 5.2303 1.9537 H 0 0 0 0 0 0 2.1029 4.7485 0.2746 H 0 0 0 0 0 0 -1.5122 -1.1594 2.4270 H 0 0 0 0 0 0 -1.5590 0.5793 2.3417 H 0 0 0 0 0 0 -4.0805 0.5121 2.6479 H 0 0 0 0 0 0 -4.0003 -1.2273 2.7820 H 0 0 0 0 0 0 -3.1684 -2.3123 4.8083 H 0 0 0 0 0 0 -2.6960 -2.1129 7.1970 H 0 0 0 0 0 0 -3.0521 1.9586 4.3786 H 0 0 0 0 0 0 -1.7901 3.6209 5.4658 H 0 0 0 0 0 0 -3.5374 3.7596 5.7851 H 0 0 0 0 0 0 -2.3708 4.4873 6.8827 H 0 0 0 0 0 0 -1.9888 -0.5584 10.3998 H 0 0 0 0 0 0 -3.1343 -1.4519 9.4076 H 0 0 0 0 0 0 -1.3888 -1.5297 9.0612 H 0 0 0 0 0 0 -2.4703 2.6237 -1.8725 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 4 2 0 0 0 2 3 1 0 0 0 3 56 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 32 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 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 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 17 1 0 0 0 16 38 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 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 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00902949 > 9_S_8_4_11_10 > 46.1351 > 0.000141532 > 1 > 9_S_8_4_11_10 > 9_S_8_4_11_10 > ZINC00902949-292 $$$$ ZINC00902953 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.1268 3.0385 0.8426 C 0 0 0 0 0 0 0.2938 3.4209 0.4443 C 0 0 0 0 0 0 0.4943 4.5680 0.0501 O 0 0 0 0 0 0 1.3802 2.4198 0.5239 C 0 0 0 0 0 0 1.2736 1.0944 0.6859 C 0 0 0 0 0 0 2.5871 0.5031 0.6240 C 0 0 0 0 0 0 2.8539 -0.6908 0.7372 O 0 0 0 0 0 0 3.4623 1.5040 0.4086 N 0 0 0 0 0 0 2.8243 2.8217 0.3475 C 0 0 2 0 0 0 2.9503 3.2423 -0.6518 H 0 0 0 0 0 0 3.3665 3.7785 1.4081 C 0 0 0 0 0 0 3.1806 3.5169 2.7841 C 0 0 0 0 0 0 3.7371 4.3770 3.7481 C 0 0 0 0 0 0 4.4764 5.5002 3.3391 C 0 0 0 0 0 0 4.6667 5.7855 1.9741 C 0 0 0 0 0 0 4.1035 4.9149 1.0089 C 0 0 0 0 0 0 5.4127 6.9077 1.6783 O 0 0 0 0 0 0 5.6329 7.2183 0.3100 C 0 0 0 0 0 0 5.0291 6.3348 4.2600 O 0 0 0 0 0 0 4.9126 1.3722 0.2779 C 0 0 0 0 0 0 5.5833 1.0330 1.6206 C 0 0 0 0 0 0 7.0643 1.3470 1.5986 C 0 0 0 0 0 0 8.0020 0.3713 1.2162 C 0 0 0 0 0 0 9.3727 0.6879 1.1915 C 0 0 0 0 0 0 9.8228 1.9848 1.5481 C 0 0 0 0 0 0 8.8801 2.9671 1.9326 C 0 0 0 0 0 0 7.5024 2.6376 1.9536 C 0 0 0 0 0 0 9.3683 4.2133 2.2693 O 0 0 0 0 0 0 8.4467 5.2094 2.6882 C 0 0 0 0 0 0 11.1508 2.3596 1.5423 O 0 0 0 0 0 0 12.1265 1.3903 1.1929 C 0 0 0 0 0 0 0.1729 0.3450 0.8447 O 0 0 0 0 0 0 -1.1317 2.5674 1.8251 H 0 0 0 0 0 0 -1.7610 3.9240 0.8809 H 0 0 0 0 0 0 -1.5475 2.3423 0.1178 H 0 0 0 0 0 0 2.6251 2.6500 3.1109 H 0 0 0 0 0 0 3.6025 4.1758 4.8009 H 0 0 0 0 0 0 4.2346 5.0978 -0.0463 H 0 0 0 0 0 0 6.2332 8.1252 0.2385 H 0 0 0 0 0 0 6.1794 6.4214 -0.1964 H 0 0 0 0 0 0 4.6936 7.4027 -0.2133 H 0 0 0 0 0 0 5.4336 7.0593 3.8018 H 0 0 0 0 0 0 5.1579 0.6166 -0.4698 H 0 0 0 0 0 0 5.3088 2.3152 -0.1015 H 0 0 0 0 0 0 5.1320 1.6002 2.4345 H 0 0 0 0 0 0 5.4305 -0.0190 1.8671 H 0 0 0 0 0 0 7.6758 -0.6210 0.9395 H 0 0 0 0 0 0 10.0623 -0.0856 0.8928 H 0 0 0 0 0 0 6.7585 3.3657 2.2397 H 0 0 0 0 0 0 8.9900 6.1204 2.9381 H 0 0 0 0 0 0 7.7421 5.4547 1.8933 H 0 0 0 0 0 0 7.8959 4.9003 3.5779 H 0 0 0 0 0 0 12.1090 0.5417 1.8779 H 0 0 0 0 0 0 11.9878 1.0357 0.1708 H 0 0 0 0 0 0 13.1169 1.8412 1.2530 H 0 0 0 0 0 0 0.4753 -0.5541 0.9038 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 2 0 0 0 2 4 1 0 0 0 4 9 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 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 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 17 1 0 0 0 16 38 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 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 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00902953 > 9_R_8_4_11_10 > 17.03 > 9.69148e-05 > 1 > 9_R_8_4_11_10 > 9_R_8_4_11_10 > ZINC00902953-293 $$$$ ZINC00902953 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.1390 3.1926 0.6936 C 0 0 0 0 0 0 0.3459 3.5427 0.6565 C 0 0 0 0 0 0 0.6889 4.6978 0.8958 O 0 0 0 0 0 0 1.3503 2.4807 0.1584 C 0 0 2 0 0 0 1.2213 1.1224 0.8372 C 0 0 0 0 0 0 2.6053 0.4832 0.8577 C 0 0 0 0 0 0 2.8620 -0.6843 1.1507 O 0 0 0 0 0 0 3.4728 1.4302 0.4705 N 0 0 0 0 0 0 2.8821 2.7552 0.2563 C 0 0 2 0 0 0 3.2182 3.1205 -0.7151 H 0 0 0 0 0 0 3.3690 3.7189 1.3468 C 0 0 0 0 0 0 3.1524 3.4521 2.7191 C 0 0 0 0 0 0 3.6656 4.3203 3.6994 C 0 0 0 0 0 0 4.3938 5.4584 3.3141 C 0 0 0 0 0 0 4.6139 5.7517 1.9557 C 0 0 0 0 0 0 4.0941 4.8731 0.9736 C 0 0 0 0 0 0 5.3464 6.8888 1.6831 O 0 0 0 0 0 0 5.5725 7.2255 0.3222 C 0 0 0 0 0 0 4.9065 6.2995 4.2522 O 0 0 0 0 0 0 4.9212 1.2536 0.3418 C 0 0 0 0 0 0 5.6050 1.0042 1.6993 C 0 0 0 0 0 0 7.0828 1.3289 1.6452 C 0 0 0 0 0 0 8.0246 0.3455 1.2941 C 0 0 0 0 0 0 9.3917 0.6733 1.2361 C 0 0 0 0 0 0 9.8339 1.9889 1.5279 C 0 0 0 0 0 0 8.8871 2.9786 1.8823 C 0 0 0 0 0 0 7.5132 2.6379 1.9370 C 0 0 0 0 0 0 9.3671 4.2432 2.1564 O 0 0 0 0 0 0 8.4456 5.2397 2.5746 C 0 0 0 0 0 0 11.1578 2.3754 1.4860 O 0 0 0 0 0 0 12.1393 1.3975 1.1793 C 0 0 0 0 0 0 0.1780 0.5979 1.2328 O 0 0 0 0 0 0 -1.3982 2.7565 1.6584 H 0 0 0 0 0 0 -1.7414 4.0895 0.5498 H 0 0 0 0 0 0 -1.3903 2.4780 -0.0897 H 0 0 0 0 0 0 2.6036 2.5795 3.0399 H 0 0 0 0 0 0 3.5049 4.1145 4.7477 H 0 0 0 0 0 0 4.2529 5.0661 -0.0755 H 0 0 0 0 0 0 6.1495 8.1488 0.2708 H 0 0 0 0 0 0 6.1452 6.4510 -0.1900 H 0 0 0 0 0 0 4.6342 7.3933 -0.2084 H 0 0 0 0 0 0 5.3056 7.0357 3.8085 H 0 0 0 0 0 0 5.1434 0.4375 -0.3474 H 0 0 0 0 0 0 5.3387 2.1542 -0.1111 H 0 0 0 0 0 0 5.1569 1.6159 2.4818 H 0 0 0 0 0 0 5.4645 -0.0316 2.0127 H 0 0 0 0 0 0 7.7042 -0.6614 1.0672 H 0 0 0 0 0 0 10.0847 -0.1066 0.9627 H 0 0 0 0 0 0 6.7665 3.3714 2.2012 H 0 0 0 0 0 0 8.9847 6.1630 2.7854 H 0 0 0 0 0 0 7.7164 5.4562 1.7936 H 0 0 0 0 0 0 7.9230 4.9482 3.4869 H 0 0 0 0 0 0 12.1337 0.5847 1.9068 H 0 0 0 0 0 0 11.9966 0.9901 0.1777 H 0 0 0 0 0 0 13.1263 1.8589 1.2091 H 0 0 0 0 0 0 1.1075 2.2967 -0.8877 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 4 1 0 0 0 2 3 2 0 0 0 4 56 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 32 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 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 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 17 1 0 0 0 16 38 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 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 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00902953 > 4_R_5_2_9_56 > 9_S_8_11_4_10 > 22.1767 > 9.57533e-05 > 1 > 4_R_5_2_9_56 > 9_S_8_11_4_10 > 4_R_5_2_9_56 > 9_S_8_11_4_10 > ZINC00902953-294 $$$$ ZINC00902953 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.2999 2.9067 0.6629 C 0 0 0 0 0 0 0.1752 3.2388 0.5132 C 0 0 0 0 0 0 0.3203 4.5536 0.2823 O 0 0 0 0 0 0 1.2229 2.3883 0.6028 C 0 0 0 0 0 0 1.1389 0.9461 0.8616 C 0 0 0 0 0 0 2.5656 0.3976 0.8223 C 0 0 0 0 0 0 2.9017 -0.7740 0.9997 O 0 0 0 0 0 0 3.3758 1.4334 0.5502 N 0 0 0 0 0 0 2.6915 2.7206 0.4059 C 0 0 2 0 0 0 2.8142 3.0569 -0.6253 H 0 0 0 0 0 0 3.2450 3.7812 1.3560 C 0 0 0 0 0 0 2.8316 3.8418 2.7062 C 0 0 0 0 0 0 3.3864 4.8017 3.5723 C 0 0 0 0 0 0 4.3644 5.6925 3.0971 C 0 0 0 0 0 0 4.8028 5.6388 1.7614 C 0 0 0 0 0 0 4.2271 4.6838 0.8897 C 0 0 0 0 0 0 5.7830 6.5353 1.3940 O 0 0 0 0 0 0 6.5110 6.2642 0.2040 C 0 0 0 0 0 0 4.9185 6.6168 3.9267 O 0 0 0 0 0 0 4.8301 1.3442 0.4130 C 0 0 0 0 0 0 5.5289 1.2503 1.7812 C 0 0 0 0 0 0 7.0021 1.5901 1.6796 C 0 0 0 0 0 0 7.9024 0.6861 1.0873 C 0 0 0 0 0 0 9.2621 1.0260 0.9650 C 0 0 0 0 0 0 9.7409 2.2735 1.4391 C 0 0 0 0 0 0 8.8396 3.1769 2.0489 C 0 0 0 0 0 0 7.4711 2.8293 2.1591 C 0 0 0 0 0 0 9.3519 4.3757 2.4988 O 0 0 0 0 0 0 8.5770 5.1287 3.4202 C 0 0 0 0 0 0 11.0590 2.6707 1.3461 O 0 0 0 0 0 0 11.9993 1.7697 0.7821 C 0 0 0 0 0 0 0.1305 0.2707 1.0762 O 0 0 0 0 0 0 -1.4979 2.4959 1.6537 H 0 0 0 0 0 0 -1.9372 3.7827 0.5317 H 0 0 0 0 0 0 -1.5997 2.1631 -0.0765 H 0 0 0 0 0 0 2.0922 3.1561 3.0953 H 0 0 0 0 0 0 3.0690 4.8522 4.6041 H 0 0 0 0 0 0 4.5445 4.6218 -0.1400 H 0 0 0 0 0 0 7.3529 6.9528 0.1324 H 0 0 0 0 0 0 6.9159 5.2507 0.2029 H 0 0 0 0 0 0 5.8923 6.4074 -0.6824 H 0 0 0 0 0 0 5.5117 7.1601 3.4252 H 0 0 0 0 0 0 5.0992 0.4867 -0.2063 H 0 0 0 0 0 0 5.1872 2.2230 -0.1241 H 0 0 0 0 0 0 5.0632 1.9254 2.5000 H 0 0 0 0 0 0 5.4166 0.2468 2.1953 H 0 0 0 0 0 0 7.5533 -0.2677 0.7180 H 0 0 0 0 0 0 9.9203 0.3091 0.5000 H 0 0 0 0 0 0 6.7626 3.5112 2.6038 H 0 0 0 0 0 0 9.1795 5.9489 3.8100 H 0 0 0 0 0 0 7.7014 5.5650 2.9413 H 0 0 0 0 0 0 8.2577 4.5217 4.2687 H 0 0 0 0 0 0 12.0544 0.8416 1.3526 H 0 0 0 0 0 0 11.7605 1.5436 -0.2579 H 0 0 0 0 0 0 12.9887 2.2264 0.8005 H 0 0 0 0 0 0 1.2411 4.7680 0.3174 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 4 2 0 0 0 2 3 1 0 0 0 3 56 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 32 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 20 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 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 17 1 0 0 0 16 38 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 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 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 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC00902953 > 9_R_8_4_11_10 > 43.152 > 0.000104633 > 1 > 9_R_8_4_11_10 > 9_R_8_4_11_10 > ZINC00902953-295 $$$$ ZINC00902955 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.8079 -9.5590 1.6844 C 0 0 0 0 0 0 -1.4002 -9.7664 1.1367 C 0 0 0 0 0 0 -1.1192 -10.8743 0.6861 O 0 0 0 0 0 0 -0.4474 -8.6321 1.1733 C 0 0 0 0 0 0 0.8837 -8.6951 1.0358 C 0 0 0 0 0 0 1.4372 -7.3684 1.1340 C 0 0 0 0 0 0 2.6237 -7.0621 1.0423 O 0 0 0 0 0 0 0.4071 -6.5243 1.3371 N 0 0 0 0 0 0 -0.8894 -7.2050 1.3994 C 0 0 1 0 0 0 -1.2827 -7.1176 2.4135 H 0 0 0 0 0 0 -1.8971 -6.6556 0.3918 C 0 0 0 0 0 0 -1.6972 -6.8148 -0.9977 C 0 0 0 0 0 0 -2.6077 -6.2537 -1.9135 C 0 0 0 0 0 0 -3.7256 -5.5366 -1.4493 C 0 0 0 0 0 0 -3.9362 -5.3826 -0.0656 C 0 0 0 0 0 0 -3.0230 -5.9385 0.8507 C 0 0 0 0 0 0 -4.5943 -4.9902 -2.3457 O 0 0 0 0 0 0 0.4969 -5.0682 1.4414 C 0 0 0 0 0 0 0.8469 -4.4210 0.0897 C 0 0 0 0 0 0 0.4889 -2.9500 0.0615 C 0 0 0 0 0 0 1.3895 -1.9818 0.5401 C 0 0 0 0 0 0 1.0336 -0.6208 0.5168 C 0 0 0 0 0 0 -0.2269 -0.2107 0.0125 C 0 0 0 0 0 0 -1.1321 -1.1838 -0.4723 C 0 0 0 0 0 0 -0.7660 -2.5519 -0.4390 C 0 0 0 0 0 0 -2.3443 -0.7342 -0.9551 O 0 0 0 0 0 0 -3.2185 -1.6739 -1.5627 C 0 0 0 0 0 0 -0.6368 1.1060 -0.0376 O 0 0 0 0 0 0 0.2587 2.1114 0.4106 C 0 0 0 0 0 0 1.6613 -9.7692 0.8371 O 0 0 0 0 0 0 -2.7780 -9.0474 2.6455 H 0 0 0 0 0 0 -3.4015 -8.9699 0.9858 H 0 0 0 0 0 0 -3.3001 -10.5216 1.8235 H 0 0 0 0 0 0 -0.8390 -7.3545 -1.3724 H 0 0 0 0 0 0 -2.4470 -6.3713 -2.9758 H 0 0 0 0 0 0 -4.7875 -4.8304 0.3048 H 0 0 0 0 0 0 -3.1876 -5.7971 1.9092 H 0 0 0 0 0 0 -5.3751 -4.6288 -1.9556 H 0 0 0 0 0 0 1.2318 -4.7879 2.1973 H 0 0 0 0 0 0 -0.4623 -4.6864 1.7934 H 0 0 0 0 0 0 0.3167 -4.9155 -0.7244 H 0 0 0 0 0 0 1.9092 -4.5445 -0.1269 H 0 0 0 0 0 0 2.3537 -2.2779 0.9279 H 0 0 0 0 0 0 1.7494 0.0927 0.8934 H 0 0 0 0 0 0 -1.4387 -3.3183 -0.7932 H 0 0 0 0 0 0 -2.7414 -2.1857 -2.3999 H 0 0 0 0 0 0 -3.5702 -2.4118 -0.8411 H 0 0 0 0 0 0 -4.0925 -1.1522 -1.9519 H 0 0 0 0 0 0 -0.2100 3.0880 0.2909 H 0 0 0 0 0 0 0.4989 1.9889 1.4675 H 0 0 0 0 0 0 1.1798 2.1145 -0.1738 H 0 0 0 0 0 0 2.5504 -9.4448 0.7685 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 1 0 0 0 4 5 2 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 9 1 0 0 0 8 18 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 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 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 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 44 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 30 52 1 0 0 0 M END > ZINC00902955 > 9_S_8_4_11_10 > 25.2276 > 9.397e-05 > 1 > 9_S_8_4_11_10 > 9_S_8_4_11_10 > ZINC00902955-296 $$$$ ZINC00902955 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.9678 -11.1675 1.1643 C 0 0 0 0 0 0 -1.3092 -9.6929 1.2973 C 0 0 0 0 0 0 -2.6364 -9.5481 1.4416 O 0 0 0 0 0 0 -0.4549 -8.6449 1.2670 C 0 0 0 0 0 0 1.0003 -8.7266 1.0979 C 0 0 0 0 0 0 1.5408 -7.2970 1.1476 C 0 0 0 0 0 0 2.7186 -6.9588 1.0239 O 0 0 0 0 0 0 0.4872 -6.4868 1.3413 N 0 0 0 0 0 0 -0.8003 -7.1778 1.4437 C 0 0 1 0 0 0 -1.1723 -7.0478 2.4616 H 0 0 0 0 0 0 -1.8289 -6.6477 0.4486 C 0 0 0 0 0 0 -1.6941 -6.8884 -0.9374 C 0 0 0 0 0 0 -2.6210 -6.3427 -1.8467 C 0 0 0 0 0 0 -3.6892 -5.5548 -1.3754 C 0 0 0 0 0 0 -3.8358 -5.3246 0.0042 C 0 0 0 0 0 0 -2.9092 -5.8674 0.9136 C 0 0 0 0 0 0 -4.5817 -5.0027 -2.2439 O 0 0 0 0 0 0 0.5531 -5.0264 1.4224 C 0 0 0 0 0 0 0.8133 -4.3896 0.0455 C 0 0 0 0 0 0 0.4631 -2.9166 0.0319 C 0 0 0 0 0 0 1.4288 -1.9460 0.3526 C 0 0 0 0 0 0 1.0838 -0.5821 0.3394 C 0 0 0 0 0 0 -0.2319 -0.1715 0.0053 C 0 0 0 0 0 0 -1.2047 -1.1471 -0.3164 C 0 0 0 0 0 0 -0.8470 -2.5178 -0.2983 C 0 0 0 0 0 0 -2.4694 -0.6955 -0.6350 O 0 0 0 0 0 0 -3.4643 -1.6504 -0.9750 C 0 0 0 0 0 0 -0.6342 1.1481 -0.0262 O 0 0 0 0 0 0 0.3200 2.1544 0.2748 C 0 0 0 0 0 0 1.6907 -9.7350 0.9365 O 0 0 0 0 0 0 -0.2750 -11.4699 1.9504 H 0 0 0 0 0 0 -1.8507 -11.8050 1.2350 H 0 0 0 0 0 0 -0.4921 -11.3619 0.2023 H 0 0 0 0 0 0 -0.8719 -7.4782 -1.3169 H 0 0 0 0 0 0 -2.4968 -6.5278 -2.9038 H 0 0 0 0 0 0 -4.6562 -4.7199 0.3640 H 0 0 0 0 0 0 -3.0271 -5.6599 1.9677 H 0 0 0 0 0 0 -4.4383 -5.2395 -3.1476 H 0 0 0 0 0 0 1.3261 -4.7212 2.1298 H 0 0 0 0 0 0 -0.3889 -4.6547 1.8275 H 0 0 0 0 0 0 0.2244 -4.8828 -0.7276 H 0 0 0 0 0 0 1.8576 -4.5225 -0.2425 H 0 0 0 0 0 0 2.4359 -2.2417 0.6098 H 0 0 0 0 0 0 1.8510 0.1331 0.5905 H 0 0 0 0 0 0 -1.5679 -3.2851 -0.5359 H 0 0 0 0 0 0 -3.1789 -2.2343 -1.8511 H 0 0 0 0 0 0 -3.6692 -2.3239 -0.1423 H 0 0 0 0 0 0 -4.3930 -1.1328 -1.2142 H 0 0 0 0 0 0 -0.1544 3.1326 0.1973 H 0 0 0 0 0 0 0.6996 2.0523 1.2922 H 0 0 0 0 0 0 1.1539 2.1364 -0.4281 H 0 0 0 0 0 0 -2.8468 -8.6262 1.3969 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 4 2 0 0 0 2 3 1 0 0 0 3 52 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 30 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 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 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 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 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 44 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 > ZINC00902955 > 9_S_8_4_11_10 > 44.9394 > 3.82299e-05 > 1 > 9_S_8_4_11_10 > 9_S_8_4_11_10 > ZINC00902955-297 $$$$ ZINC00902955 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.8589 -9.6366 1.5409 C 0 0 0 0 0 0 -1.3666 -9.7142 1.2774 C 0 0 0 0 0 0 -0.9955 -10.9955 1.1170 O 0 0 0 0 0 0 -0.5229 -8.6608 1.2048 C 0 0 0 0 0 0 0.9174 -8.7570 0.9796 C 0 0 0 0 0 0 1.4858 -7.3407 1.0508 C 0 0 0 0 0 0 2.6676 -7.0236 0.9117 O 0 0 0 0 0 0 0.4497 -6.5193 1.2913 N 0 0 0 0 0 0 -0.8501 -7.1912 1.3951 C 0 0 1 0 0 0 -1.2213 -7.0619 2.4131 H 0 0 0 0 0 0 -1.8679 -6.6402 0.3990 C 0 0 0 0 0 0 -1.6686 -6.7704 -0.9939 C 0 0 0 0 0 0 -2.5913 -6.2092 -1.8974 C 0 0 0 0 0 0 -3.7221 -5.5232 -1.4179 C 0 0 0 0 0 0 -3.9337 -5.4008 -0.0313 C 0 0 0 0 0 0 -3.0081 -5.9559 0.8728 C 0 0 0 0 0 0 -4.6027 -4.9767 -2.3026 O 0 0 0 0 0 0 0.5368 -5.0624 1.4083 C 0 0 0 0 0 0 0.8710 -4.3964 0.0612 C 0 0 0 0 0 0 0.5027 -2.9278 0.0545 C 0 0 0 0 0 0 1.4083 -1.9574 0.5189 C 0 0 0 0 0 0 1.0429 -0.5987 0.5157 C 0 0 0 0 0 0 -0.2325 -0.1932 0.0462 C 0 0 0 0 0 0 -1.1430 -1.1686 -0.4240 C 0 0 0 0 0 0 -0.7669 -2.5343 -0.4114 C 0 0 0 0 0 0 -2.3698 -0.7235 -0.8728 O 0 0 0 0 0 0 -3.2551 -1.6653 -1.4609 C 0 0 0 0 0 0 -0.6523 1.1209 0.0171 O 0 0 0 0 0 0 0.2472 2.1287 0.4518 C 0 0 0 0 0 0 1.5658 -9.7874 0.7754 O 0 0 0 0 0 0 -3.0734 -8.9321 2.3445 H 0 0 0 0 0 0 -3.3805 -9.2992 0.6444 H 0 0 0 0 0 0 -3.2728 -10.6046 1.8282 H 0 0 0 0 0 0 -0.8030 -7.2868 -1.3823 H 0 0 0 0 0 0 -2.4310 -6.3032 -2.9620 H 0 0 0 0 0 0 -4.7960 -4.8747 0.3512 H 0 0 0 0 0 0 -3.1761 -5.8418 1.9339 H 0 0 0 0 0 0 -5.3910 -4.6416 -1.9040 H 0 0 0 0 0 0 1.2787 -4.7869 2.1594 H 0 0 0 0 0 0 -0.4187 -4.6847 1.7751 H 0 0 0 0 0 0 0.3376 -4.8830 -0.7553 H 0 0 0 0 0 0 1.9325 -4.5094 -0.1660 H 0 0 0 0 0 0 2.3839 -2.2499 0.8802 H 0 0 0 0 0 0 1.7630 0.1166 0.8803 H 0 0 0 0 0 0 -1.4430 -3.3024 -0.7554 H 0 0 0 0 0 0 -2.7989 -2.1690 -2.3145 H 0 0 0 0 0 0 -3.5816 -2.4097 -0.7341 H 0 0 0 0 0 0 -4.1431 -1.1468 -1.8219 H 0 0 0 0 0 0 -0.2309 3.1031 0.3520 H 0 0 0 0 0 0 0.5141 1.9991 1.5014 H 0 0 0 0 0 0 1.1536 2.1432 -0.1549 H 0 0 0 0 0 0 -0.0596 -11.0142 0.9442 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 4 2 0 0 0 2 3 1 0 0 0 3 52 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 30 2 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 18 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 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 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 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 44 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 > ZINC00902955 > 9_S_8_4_11_10 > 43.141 > 5.02996e-05 > 1 > 9_S_8_4_11_10 > 9_S_8_4_11_10 > ZINC00902955-298 $$$$ ZINC00904571 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.0309 -0.6848 1.2544 C 0 0 0 0 0 0 0.9973 -0.1297 2.0345 C 0 0 0 0 0 0 0.4053 1.0899 1.6500 C 0 0 0 0 0 0 0.8427 1.7487 0.4855 C 0 0 0 0 0 0 1.8748 1.1921 -0.2949 C 0 0 0 0 0 0 2.4785 -0.0233 0.0918 C 0 0 0 0 0 0 3.5572 -0.6037 -0.6990 C 0 0 0 0 0 0 3.4539 -1.8120 -1.2618 N 0 0 0 0 0 0 4.6568 -2.0406 -1.8904 N 0 0 0 0 0 0 5.3911 -0.9545 -1.6500 C 0 0 0 0 0 0 4.7561 -0.0230 -0.9151 N 0 0 0 0 0 0 5.2688 1.2438 -0.4171 C 0 0 0 0 0 0 5.8127 1.0899 1.0120 C 0 0 2 0 0 0 4.9927 0.8654 1.6961 H 0 0 0 0 0 0 6.5825 2.3149 1.5192 C 0 0 0 0 0 0 7.7582 1.6982 2.2479 C 0 0 0 0 0 0 8.0252 0.4655 1.3974 C 0 0 0 0 0 0 6.7234 -0.0074 1.0800 O 0 0 0 0 0 0 7.0440 -0.7655 -2.2083 S 0 0 0 0 0 0 7.6960 -2.2476 -1.3819 C 0 0 0 0 0 0 9.1770 -2.1310 -1.0315 C 0 0 0 0 0 0 9.8140 -1.0835 -1.1585 O 0 0 0 0 0 0 9.6724 -3.2895 -0.5636 O 0 0 0 0 0 0 11.0311 -3.3796 -0.1589 C 0 0 0 0 0 0 11.9102 -3.8173 -1.3464 C 0 0 0 0 0 0 13.3695 -4.0266 -0.9098 C 0 0 0 0 0 0 13.4670 -5.0319 0.2499 C 0 0 0 0 0 0 12.5837 -4.6034 1.4336 C 0 0 0 0 0 0 11.1252 -4.3942 0.9937 C 0 0 0 0 0 0 -0.5933 1.6401 2.3960 O 0 0 0 0 0 0 2.4850 -1.6219 1.5442 H 0 0 0 0 0 0 0.6683 -0.6495 2.9223 H 0 0 0 0 0 0 0.3809 2.6793 0.1883 H 0 0 0 0 0 0 2.1971 1.6954 -1.1946 H 0 0 0 0 0 0 6.0538 1.5919 -1.0884 H 0 0 0 0 0 0 4.4842 1.9977 -0.4508 H 0 0 0 0 0 0 6.9481 2.9162 0.6855 H 0 0 0 0 0 0 5.9776 2.9595 2.1577 H 0 0 0 0 0 0 7.4686 1.4013 3.2567 H 0 0 0 0 0 0 8.6200 2.3627 2.3164 H 0 0 0 0 0 0 8.6163 -0.2917 1.9132 H 0 0 0 0 0 0 8.5439 0.7386 0.4770 H 0 0 0 0 0 0 7.1472 -2.4071 -0.4533 H 0 0 0 0 0 0 7.5272 -3.1196 -2.0131 H 0 0 0 0 0 0 11.3811 -2.4142 0.2116 H 0 0 0 0 0 0 11.5196 -4.7419 -1.7732 H 0 0 0 0 0 0 11.8672 -3.0681 -2.1380 H 0 0 0 0 0 0 13.7979 -3.0711 -0.6036 H 0 0 0 0 0 0 13.9643 -4.3737 -1.7555 H 0 0 0 0 0 0 14.5043 -5.1268 0.5742 H 0 0 0 0 0 0 13.1624 -6.0210 -0.0959 H 0 0 0 0 0 0 12.9712 -3.6786 1.8635 H 0 0 0 0 0 0 12.6300 -5.3537 2.2238 H 0 0 0 0 0 0 10.5285 -4.0507 1.8394 H 0 0 0 0 0 0 10.6980 -5.3479 0.6808 H 0 0 0 0 0 0 -0.8575 1.1105 3.1322 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 30 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 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 13 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 18 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 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 17 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 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 45 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 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC00904571 > 13_S_18_12_15_14 > 3.67894 > 0.000131849 > 1 > 13_S_18_12_15_14 > 13_S_18_12_15_14 > ZINC00904571-299 $$$$ ZINC00915816 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 6.4056 -0.3312 -0.1218 C 0 0 0 0 0 0 6.6218 0.8326 -1.0976 C 0 0 0 0 0 0 5.4338 1.6036 -1.2285 O 0 0 0 0 0 0 5.1956 2.6492 -0.4066 C 0 0 0 0 0 0 5.9795 2.9993 0.4779 O 0 0 0 0 0 0 3.8852 3.3202 -0.6802 C 0 0 0 0 0 0 3.0149 2.8170 -1.6690 C 0 0 0 0 0 0 1.8178 3.3668 -1.9403 N 0 0 0 0 0 0 1.4982 4.4231 -1.2170 C 0 0 0 0 0 0 2.2088 5.0017 -0.2634 N 0 0 0 0 0 0 3.4028 4.4594 0.0016 C 0 0 0 0 0 0 4.0689 5.1002 0.9657 N 0 0 0 0 0 0 -0.1530 5.0269 -1.4719 S 0 0 0 0 0 0 -0.7934 4.9011 0.2323 C 0 0 1 0 0 0 -0.2020 5.5927 0.8342 H 0 0 0 0 0 0 -2.2609 5.3521 0.3049 C 0 0 0 0 0 0 -0.6159 3.5154 0.8755 C 0 0 0 0 0 0 -0.6183 3.4288 2.1007 O 0 0 0 0 0 0 -0.5111 2.4678 0.0379 N 0 0 0 0 0 0 -0.2160 1.0997 0.2932 C 0 0 0 0 0 0 0.2055 0.6169 1.5561 C 0 0 0 0 0 0 0.5130 -0.7443 1.7357 C 0 0 0 0 0 0 0.4085 -1.6425 0.6573 C 0 0 0 0 0 0 -0.0011 -1.1697 -0.6041 C 0 0 0 0 0 0 -0.3121 0.1934 -0.7924 C 0 0 0 0 0 0 -0.7489 0.6648 -2.1701 C 0 0 0 0 0 0 0.7412 -3.1073 0.8510 C 0 0 0 0 0 0 6.1714 0.0318 0.8794 H 0 0 0 0 0 0 5.5855 -0.9709 -0.4485 H 0 0 0 0 0 0 7.3021 -0.9468 -0.0495 H 0 0 0 0 0 0 6.8792 0.4387 -2.0808 H 0 0 0 0 0 0 7.4637 1.4514 -0.7827 H 0 0 0 0 0 0 3.2566 1.9476 -2.2626 H 0 0 0 0 0 0 4.9271 4.7089 1.3336 H 0 0 0 0 0 0 3.6071 5.8141 1.5065 H 0 0 0 0 0 0 -2.3687 6.3829 -0.0323 H 0 0 0 0 0 0 -2.8999 4.7263 -0.3186 H 0 0 0 0 0 0 -2.6389 5.2998 1.3272 H 0 0 0 0 0 0 -0.6014 2.7077 -0.9386 H 0 0 0 0 0 0 0.3106 1.2705 2.4080 H 0 0 0 0 0 0 0.8314 -1.0912 2.7080 H 0 0 0 0 0 0 -0.0768 -1.8596 -1.4321 H 0 0 0 0 0 0 -0.0272 1.3714 -2.5803 H 0 0 0 0 0 0 -0.8321 -0.1682 -2.8683 H 0 0 0 0 0 0 -1.7233 1.1512 -2.1177 H 0 0 0 0 0 0 0.1330 -3.7338 0.1979 H 0 0 0 0 0 0 1.7915 -3.2880 0.6220 H 0 0 0 0 0 0 0.5553 -3.4164 1.8800 H 0 0 0 0 0 0 1 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 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 36 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 27 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 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00915816 > 14_S_13_17_16_15 > -127.21 > 0.000110709 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC00915816-300 $$$$ ZINC00915818 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 5.7301 -3.3644 0.2962 C 0 0 0 0 0 0 5.1048 -2.2155 -0.4997 C 0 0 0 0 0 0 3.9380 -1.7658 0.1705 O 0 0 0 0 0 0 3.2091 -0.7642 -0.3607 C 0 0 0 0 0 0 3.5128 -0.2039 -1.4158 O 0 0 0 0 0 0 2.0059 -0.4171 0.4603 C 0 0 0 0 0 0 1.7044 -1.1410 1.6324 C 0 0 0 0 0 0 0.6298 -0.8812 2.3984 N 0 0 0 0 0 0 -0.1403 0.1069 1.9841 C 0 0 0 0 0 0 0.0155 0.8657 0.9121 N 0 0 0 0 0 0 1.0883 0.6123 0.1540 C 0 0 0 0 0 0 1.1884 1.4225 -0.9029 N 0 0 0 0 0 0 -1.6286 0.3377 2.9260 S 0 0 0 0 0 0 -2.8639 0.1398 1.5981 C 0 0 2 0 0 0 -2.6904 0.9529 0.8918 H 0 0 0 0 0 0 -4.2918 0.2909 2.1464 C 0 0 0 0 0 0 -2.7239 -1.1639 0.7946 C 0 0 0 0 0 0 -3.1987 -1.2130 -0.3371 O 0 0 0 0 0 0 -2.1158 -2.1928 1.4124 N 0 0 0 0 0 0 -1.7394 -3.4773 0.9302 C 0 0 0 0 0 0 -1.8167 -3.8512 -0.4336 C 0 0 0 0 0 0 -1.4033 -5.1302 -0.8496 C 0 0 0 0 0 0 -0.9035 -6.0531 0.0880 C 0 0 0 0 0 0 -0.8146 -5.6869 1.4445 C 0 0 0 0 0 0 -1.2277 -4.4068 1.8701 C 0 0 0 0 0 0 -1.1148 -4.0497 3.3435 C 0 0 0 0 0 0 -0.4577 -7.4292 -0.3608 C 0 0 0 0 0 0 5.0358 -4.1998 0.3897 H 0 0 0 0 0 0 6.6304 -3.7316 -0.1965 H 0 0 0 0 0 0 6.0064 -3.0415 1.3001 H 0 0 0 0 0 0 4.8484 -2.5506 -1.5059 H 0 0 0 0 0 0 5.8154 -1.3935 -0.5979 H 0 0 0 0 0 0 2.3200 -1.9572 1.9810 H 0 0 0 0 0 0 0.4312 2.0458 -1.1346 H 0 0 0 0 0 0 1.8968 1.2550 -1.6066 H 0 0 0 0 0 0 -4.5113 -0.4687 2.8971 H 0 0 0 0 0 0 -4.4304 1.2686 2.6078 H 0 0 0 0 0 0 -5.0315 0.1957 1.3501 H 0 0 0 0 0 0 -1.8405 -1.9990 2.3642 H 0 0 0 0 0 0 -2.1835 -3.1739 -1.1889 H 0 0 0 0 0 0 -1.4722 -5.3948 -1.8947 H 0 0 0 0 0 0 -0.4266 -6.3949 2.1625 H 0 0 0 0 0 0 -2.0849 -3.7503 3.7409 H 0 0 0 0 0 0 -0.7628 -4.8965 3.9328 H 0 0 0 0 0 0 -0.4105 -3.2299 3.4863 H 0 0 0 0 0 0 -1.0072 -7.7470 -1.2474 H 0 0 0 0 0 0 0.6058 -7.4206 -0.6001 H 0 0 0 0 0 0 -0.6291 -8.1681 0.4224 H 0 0 0 0 0 0 1 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 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 34 1 0 0 0 12 35 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 36 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 27 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 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC00915818 > 14_R_13_17_16_15 > -127.6 > 0.000100873 > 1 > 14_R_13_17_16_15 > 14_R_13_17_16_15 > ZINC00915818-301 $$$$ ZINC00928708 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.8736 -12.9715 1.5408 C 0 0 0 0 0 0 2.6934 -12.6481 0.0551 C 0 0 0 0 0 0 2.6095 -11.2412 -0.1092 O 0 0 0 0 0 0 2.4479 -10.7231 -1.3429 C 0 0 0 0 0 0 2.3680 -11.4216 -2.3555 O 0 0 0 0 0 0 2.3776 -9.2270 -1.3449 C 0 0 0 0 0 0 2.4792 -8.5014 -0.1404 C 0 0 0 0 0 0 2.4222 -7.1589 -0.0864 N 0 0 0 0 0 0 2.2619 -6.5395 -1.2434 C 0 0 0 0 0 0 2.1545 -7.0922 -2.4405 N 0 0 0 0 0 0 2.2108 -8.4270 -2.4966 C 0 0 0 0 0 0 2.0941 -8.9073 -3.7376 N 0 0 0 0 0 0 2.1866 -4.7634 -1.2252 S 0 0 0 0 0 0 2.2157 -4.4148 0.5660 C 0 0 0 0 0 0 2.1129 -2.9363 0.9313 C 0 0 0 0 0 0 2.0385 -2.6253 2.1171 O 0 0 0 0 0 0 2.1052 -2.0627 -0.0913 N 0 0 0 0 0 0 2.0186 -0.6438 -0.0916 C 0 0 0 0 0 0 2.1615 0.1609 1.0621 C 0 0 0 0 0 0 2.0734 1.5630 0.9686 C 0 0 0 0 0 0 1.8448 2.2003 -0.2734 C 0 0 0 0 0 0 1.7098 1.3872 -1.4228 C 0 0 0 0 0 0 1.7985 -0.0149 -1.3332 C 0 0 0 0 0 0 1.7598 3.5538 -0.3609 N 0 0 0 0 0 0 2.1885 4.4449 0.7149 C 0 0 0 0 0 0 1.2258 4.2413 -1.5343 C 0 0 0 0 0 0 3.7846 -12.5191 1.9332 H 0 0 0 0 0 0 2.0331 -12.6008 2.1279 H 0 0 0 0 0 0 2.9412 -14.0481 1.6972 H 0 0 0 0 0 0 1.7866 -13.1204 -0.3260 H 0 0 0 0 0 0 3.5341 -13.0389 -0.5203 H 0 0 0 0 0 0 2.6097 -8.9866 0.8157 H 0 0 0 0 0 0 1.9778 -8.2838 -4.5207 H 0 0 0 0 0 0 2.1216 -9.9036 -3.9149 H 0 0 0 0 0 0 3.1381 -4.8092 0.9929 H 0 0 0 0 0 0 1.3899 -4.9423 1.0443 H 0 0 0 0 0 0 2.1325 -2.5090 -0.9973 H 0 0 0 0 0 0 2.3436 -0.2682 2.0350 H 0 0 0 0 0 0 2.1772 2.1357 1.8768 H 0 0 0 0 0 0 1.5467 1.8245 -2.3954 H 0 0 0 0 0 0 1.6930 -0.6016 -2.2337 H 0 0 0 0 0 0 3.1435 4.1197 1.1301 H 0 0 0 0 0 0 2.3252 5.4701 0.3688 H 0 0 0 0 0 0 1.4499 4.4563 1.5174 H 0 0 0 0 0 0 0.3233 3.7466 -1.8959 H 0 0 0 0 0 0 0.9552 5.2751 -1.3160 H 0 0 0 0 0 0 1.9614 4.2489 -2.3395 H 0 0 0 0 0 0 1 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 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 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 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 1 0 0 0 24 26 1 0 0 0 25 42 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 26 47 1 0 0 0 M END > ZINC00928708 > -126.048 > 0.000104881 > 1 > ZINC00928708-302 $$$$ ZINC00932508 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.3512 -3.3821 -1.7018 C 0 0 0 0 0 0 -2.8846 -3.4307 -1.6695 C 0 0 0 0 0 0 -3.4211 -4.1693 -0.4492 C 0 0 0 0 0 0 -3.8167 -5.5162 -0.5945 C 0 0 0 0 0 0 -4.3259 -6.2343 0.5026 C 0 0 0 0 0 0 -4.4387 -5.6090 1.7567 C 0 0 0 0 0 0 -4.0428 -4.2679 1.9146 C 0 0 0 0 0 0 -3.5362 -3.5336 0.8148 C 0 0 0 0 0 0 -3.0923 -2.1880 0.9248 N 0 0 0 0 0 0 -3.3089 -1.2620 1.8737 C 0 0 0 0 0 0 -3.9880 -1.4360 2.8823 O 0 0 0 0 0 0 -2.6543 0.1008 1.6434 C 0 0 0 0 0 0 -1.7930 0.2696 0.0378 S 0 0 0 0 0 0 -1.1403 1.9004 0.2153 C 0 0 0 0 0 0 -1.4135 2.6617 1.2759 N 0 0 0 0 0 0 -0.7242 3.8333 1.0206 C 0 0 0 0 0 0 -0.0651 3.7626 -0.1558 C 0 0 0 0 0 0 -0.3245 2.4953 -0.7026 N 0 0 0 0 0 0 0.1687 1.9387 -1.9745 C 0 0 0 0 0 0 1.0832 0.7178 -1.7712 C 0 0 0 0 0 0 -0.9633 1.6867 -2.9854 C 0 0 0 0 0 0 0.7424 4.8852 -0.6553 C 0 0 0 0 0 0 1.3403 4.8194 -1.7293 O 0 0 0 0 0 0 0.7677 5.9803 0.1604 N 0 0 0 0 0 0 0.1061 6.0791 1.3647 C 0 0 0 0 0 0 0.1768 7.1046 2.0483 O 0 0 0 0 0 0 -0.6368 5.0130 1.7943 N 0 0 0 0 0 0 -1.3539 5.0856 3.0711 C 0 0 0 0 0 0 1.5548 7.1582 -0.2583 C 0 0 0 0 0 0 -0.9973 -2.8540 -2.5875 H 0 0 0 0 0 0 -0.9448 -2.8728 -0.8280 H 0 0 0 0 0 0 -0.9302 -4.3878 -1.7238 H 0 0 0 0 0 0 -3.2485 -3.9220 -2.5729 H 0 0 0 0 0 0 -3.2986 -2.4223 -1.7036 H 0 0 0 0 0 0 -3.7318 -6.0077 -1.5527 H 0 0 0 0 0 0 -4.6280 -7.2648 0.3830 H 0 0 0 0 0 0 -4.8251 -6.1577 2.6031 H 0 0 0 0 0 0 -4.1292 -3.8267 2.8959 H 0 0 0 0 0 0 -2.5542 -1.8416 0.1444 H 0 0 0 0 0 0 -1.9451 0.2747 2.4532 H 0 0 0 0 0 0 -3.4244 0.8690 1.7213 H 0 0 0 0 0 0 0.8036 2.6755 -2.4529 H 0 0 0 0 0 0 0.5456 -0.1573 -1.4099 H 0 0 0 0 0 0 1.5596 0.4338 -2.7100 H 0 0 0 0 0 0 1.8791 0.9388 -1.0591 H 0 0 0 0 0 0 -1.5740 2.5803 -3.1197 H 0 0 0 0 0 0 -0.5560 1.4239 -3.9621 H 0 0 0 0 0 0 -1.6229 0.8742 -2.6851 H 0 0 0 0 0 0 -0.6550 5.2564 3.8911 H 0 0 0 0 0 0 -2.0681 5.9101 3.0605 H 0 0 0 0 0 0 -1.9088 4.1755 3.2986 H 0 0 0 0 0 0 0.9085 8.0330 -0.3471 H 0 0 0 0 0 0 2.3199 7.3862 0.4857 H 0 0 0 0 0 0 2.0697 7.0508 -1.2138 H 0 0 0 0 0 0 1 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 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 39 1 0 0 0 10 11 2 0 0 0 10 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 14 18 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 16 17 2 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 19 21 1 0 0 0 19 42 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC00932508 > -7.23909 > 0.000105104 > 1 > ZINC00932508-303 $$$$ ZINC00937496 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.9145 -5.2797 5.3084 C 0 0 0 0 0 0 9.7200 -4.0277 4.4307 C 0 0 0 0 0 0 11.1192 -3.4633 4.1020 C 0 0 0 0 0 0 8.9584 -2.9537 5.2324 C 0 0 0 0 0 0 8.9125 -4.4014 3.1739 C 0 0 0 0 0 0 7.6069 -4.9319 3.3202 C 0 0 0 0 0 0 6.8392 -5.2894 2.1945 C 0 0 0 0 0 0 7.3749 -5.1223 0.9060 C 0 0 0 0 0 0 8.6664 -4.5936 0.7349 C 0 0 0 0 0 0 9.4316 -4.2371 1.8636 C 0 0 0 0 0 0 6.3767 -5.5421 -0.5200 S 0 0 0 0 0 0 6.0115 -6.9620 -0.4442 O 0 0 0 0 0 0 7.0097 -4.9801 -1.7219 O 0 0 0 0 0 0 4.9472 -4.6524 -0.2461 N 0 0 1 0 0 0 4.9842 -3.2082 -0.4461 C 0 0 0 0 0 0 3.5882 -2.5980 -0.4520 C 0 0 0 0 0 0 2.6609 -3.2619 -0.9118 O 0 0 0 0 0 0 3.4677 -1.3713 0.0830 N 0 0 0 0 0 0 2.3080 -0.5571 0.2079 C 0 0 0 0 0 0 2.3550 0.4917 1.1511 C 0 0 0 0 0 0 1.2559 1.3557 1.3155 C 0 0 0 0 0 0 0.0995 1.1909 0.5321 C 0 0 0 0 0 0 0.0364 0.1343 -0.4123 C 0 0 0 0 0 0 1.1423 -0.7216 -0.5802 C 0 0 0 0 0 0 -1.0858 -0.0668 -1.1837 O 0 0 0 0 0 0 -2.2537 0.5894 -0.7045 C 0 0 0 0 0 0 -1.9110 2.0436 -0.3457 C 0 0 0 0 0 0 -0.9515 2.0620 0.7058 O 0 0 0 0 0 0 10.4348 -6.0664 4.7604 H 0 0 0 0 0 0 10.5044 -5.0559 6.1979 H 0 0 0 0 0 0 8.9670 -5.6950 5.6512 H 0 0 0 0 0 0 11.0580 -2.5537 3.5033 H 0 0 0 0 0 0 11.6662 -3.2079 5.0103 H 0 0 0 0 0 0 11.7290 -4.1870 3.5595 H 0 0 0 0 0 0 7.9854 -3.3065 5.5738 H 0 0 0 0 0 0 9.5153 -2.6496 6.1194 H 0 0 0 0 0 0 8.7890 -2.0603 4.6303 H 0 0 0 0 0 0 7.1813 -5.0731 4.3026 H 0 0 0 0 0 0 5.8435 -5.6940 2.3060 H 0 0 0 0 0 0 9.0645 -4.4665 -0.2616 H 0 0 0 0 0 0 10.4200 -3.8402 1.6916 H 0 0 0 0 0 0 4.1770 -5.0494 -0.7876 H 0 0 0 0 0 0 5.4440 -2.9880 -1.4107 H 0 0 0 0 0 0 5.6091 -2.7561 0.3243 H 0 0 0 0 0 0 4.3064 -0.9967 0.4950 H 0 0 0 0 0 0 3.2321 0.6444 1.7626 H 0 0 0 0 0 0 1.2995 2.1559 2.0393 H 0 0 0 0 0 0 1.0681 -1.5005 -1.3239 H 0 0 0 0 0 0 -3.0193 0.5587 -1.4799 H 0 0 0 0 0 0 -2.6490 0.0578 0.1623 H 0 0 0 0 0 0 -1.5191 2.5749 -1.2142 H 0 0 0 0 0 0 -2.8045 2.5748 -0.0177 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 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 42 1 0 0 0 15 16 1 0 0 0 15 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 24 2 0 0 0 19 20 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 28 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC00937496 > -23.5066 > 7.42911e-05 > 1 > 14_R_11_15_42 > 14_R_11_15_42 > ZINC00937496-304 $$$$ ZINC00946168 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.4726 3.8561 3.3393 C 0 0 0 0 0 0 1.4226 2.9459 2.6365 C 0 0 0 0 0 0 1.3216 2.2833 1.4438 C 0 0 0 0 0 0 2.5606 1.5811 1.3302 C 0 0 0 0 0 0 3.3538 1.7893 2.3665 N 0 0 0 0 0 0 2.6529 2.6205 3.1574 N 0 0 0 0 0 0 3.0244 2.9510 4.0381 H 0 0 0 0 0 0 3.0360 0.6832 0.2267 C 0 0 0 0 0 0 0.1746 2.2893 0.4687 C 0 0 0 0 0 0 0.3423 3.3905 -0.5900 C 0 0 0 0 0 0 -0.7278 3.2857 -1.6729 C 0 0 0 0 0 0 -1.8576 3.7232 -1.4686 O 0 0 0 0 0 0 -0.3522 2.6773 -2.8059 N 0 0 0 0 0 0 -1.1673 2.4260 -3.8623 N 0 0 0 0 0 0 -0.8017 1.5634 -4.7489 C 0 0 0 0 0 0 0.3673 0.6702 -4.6374 C 0 0 0 0 0 0 1.2836 0.5896 -5.7044 C 0 0 0 0 0 0 2.4272 -0.2409 -5.6105 C 0 0 0 0 0 0 2.6244 -1.0065 -4.4375 C 0 0 0 0 0 0 1.7095 -0.9434 -3.3615 C 0 0 0 0 0 0 0.5753 -0.1075 -3.4775 C 0 0 0 0 0 0 1.9838 -1.6982 -2.2398 O 0 0 0 0 0 0 0.9269 -1.9428 -1.3224 C 0 0 0 0 0 0 3.7418 -1.7944 -4.3267 O 0 0 0 0 0 0 3.6671 -3.0783 -4.7183 C 0 0 0 0 0 0 2.6762 -3.6454 -5.1811 O 0 0 0 0 0 0 4.9828 -3.8165 -4.5315 C 0 0 0 0 0 0 3.3799 -0.3479 -6.6035 O 0 0 0 0 0 0 3.1518 0.3173 -7.8369 C 0 0 0 0 0 0 -0.1658 3.2942 4.0210 H 0 0 0 0 0 0 1.0039 4.6137 3.9153 H 0 0 0 0 0 0 -0.1703 4.3721 2.6258 H 0 0 0 0 0 0 2.5005 0.8726 -0.7025 H 0 0 0 0 0 0 4.0979 0.8315 0.0299 H 0 0 0 0 0 0 2.8924 -0.3642 0.4901 H 0 0 0 0 0 0 -0.7746 2.4336 0.9872 H 0 0 0 0 0 0 0.0883 1.3183 -0.0201 H 0 0 0 0 0 0 1.3310 3.3303 -1.0462 H 0 0 0 0 0 0 0.2767 4.3741 -0.1237 H 0 0 0 0 0 0 0.5858 2.3155 -2.8848 H 0 0 0 0 0 0 -1.4030 1.4815 -5.6553 H 0 0 0 0 0 0 1.1020 1.1905 -6.5827 H 0 0 0 0 0 0 -0.1494 -0.0434 -2.6793 H 0 0 0 0 0 0 0.6464 -1.0375 -0.7833 H 0 0 0 0 0 0 0.0479 -2.3515 -1.8232 H 0 0 0 0 0 0 1.2552 -2.6742 -0.5840 H 0 0 0 0 0 0 5.7686 -3.3361 -5.1136 H 0 0 0 0 0 0 5.2703 -3.8108 -3.4806 H 0 0 0 0 0 0 4.8862 -4.8505 -4.8615 H 0 0 0 0 0 0 2.2227 -0.0131 -8.3035 H 0 0 0 0 0 0 3.1287 1.4001 -7.7077 H 0 0 0 0 0 0 3.9651 0.0860 -8.5247 H 0 0 0 0 0 0 1 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 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 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 9 37 1 0 0 0 10 11 1 0 0 0 10 38 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 14 15 2 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 18 28 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 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 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00946168 > 2.1233 > 0.000126384 > 1 > ZINC00946168-305 $$$$ ZINC00946169 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.4294 3.0174 3.4349 C 0 0 0 0 0 0 1.0163 1.5880 3.3300 C 0 0 0 0 0 0 0.1188 0.9644 2.5068 C 0 0 0 0 0 0 0.1725 -0.4044 2.9086 C 0 0 0 0 0 0 1.0360 -0.6095 3.8887 N 0 0 0 0 0 0 1.5420 0.6102 4.1418 N 0 0 0 0 0 0 2.2319 0.7560 4.8665 H 0 0 0 0 0 0 -0.6053 -1.5655 2.3661 C 0 0 0 0 0 0 -0.7379 1.5706 1.4255 C 0 0 0 0 0 0 0.0057 1.6089 0.0782 C 0 0 0 0 0 0 -0.8401 2.1819 -1.0612 C 0 0 0 0 0 0 -1.7414 2.9856 -0.8251 O 0 0 0 0 0 0 -0.5324 1.7619 -2.2979 N 0 0 0 0 0 0 -1.1854 2.1656 -3.4135 N 0 0 0 0 0 0 -0.7889 1.6934 -4.5408 C 0 0 0 0 0 0 -1.4320 2.0643 -5.8118 C 0 0 0 0 0 0 -2.5400 2.9402 -5.8490 C 0 0 0 0 0 0 -3.1493 3.2859 -7.0789 C 0 0 0 0 0 0 -2.6375 2.7321 -8.2743 C 0 0 0 0 0 0 -1.5171 1.8695 -8.2594 C 0 0 0 0 0 0 -0.9249 1.5364 -7.0172 C 0 0 0 0 0 0 -1.0620 1.4010 -9.4758 O 0 0 0 0 0 0 -0.0279 0.4287 -9.4849 C 0 0 0 0 0 0 -3.2106 3.0757 -9.4725 O 0 0 0 0 0 0 -4.1801 2.2911 -9.9737 C 0 0 0 0 0 0 -4.6209 1.2571 -9.4694 O 0 0 0 0 0 0 -4.7195 2.8145 -11.2952 C 0 0 0 0 0 0 -4.2274 4.1417 -7.1873 O 0 0 0 0 0 0 -4.8127 4.6453 -5.9953 C 0 0 0 0 0 0 0.9137 3.5071 4.2609 H 0 0 0 0 0 0 2.5029 3.1052 3.6018 H 0 0 0 0 0 0 1.1892 3.5610 2.5211 H 0 0 0 0 0 0 -0.6890 -1.5088 1.2815 H 0 0 0 0 0 0 -0.1288 -2.5147 2.6125 H 0 0 0 0 0 0 -1.6130 -1.5818 2.7801 H 0 0 0 0 0 0 -1.0444 2.5805 1.7025 H 0 0 0 0 0 0 -1.6673 1.0111 1.3111 H 0 0 0 0 0 0 0.3256 0.6004 -0.1851 H 0 0 0 0 0 0 0.9075 2.2145 0.1699 H 0 0 0 0 0 0 0.2207 1.1057 -2.4328 H 0 0 0 0 0 0 0.0490 0.9951 -4.5786 H 0 0 0 0 0 0 -2.9118 3.3424 -4.9185 H 0 0 0 0 0 0 -0.0723 0.8769 -6.9724 H 0 0 0 0 0 0 0.9014 0.8316 -9.0803 H 0 0 0 0 0 0 -0.3126 -0.4628 -8.9243 H 0 0 0 0 0 0 0.1668 0.1224 -10.5126 H 0 0 0 0 0 0 -3.9211 2.8580 -12.0352 H 0 0 0 0 0 0 -5.5068 2.1598 -11.6679 H 0 0 0 0 0 0 -5.1307 3.8147 -11.1620 H 0 0 0 0 0 0 -5.1739 3.8388 -5.3555 H 0 0 0 0 0 0 -4.1099 5.2644 -5.4361 H 0 0 0 0 0 0 -5.6686 5.2696 -6.2514 H 0 0 0 0 0 0 1 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 9 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 6 7 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 9 37 1 0 0 0 10 11 1 0 0 0 10 38 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 14 15 2 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 18 28 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 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 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC00946169 > -2.80128 > 0.000134566 > 1 > ZINC00946169-306 $$$$ ZINC00958550 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.5083 1.1216 3.5471 C 0 0 0 0 0 0 2.1707 0.3914 3.4010 C 0 0 0 0 0 0 1.3237 1.1389 2.5463 O 0 0 0 0 0 0 0.0939 0.6703 2.2733 C 0 0 0 0 0 0 -0.3746 -0.3805 2.7140 O 0 0 0 0 0 0 -0.6904 1.5953 1.3309 C 0 0 1 0 0 0 -0.6909 2.5765 1.8042 H 0 0 0 0 0 0 -0.0221 1.6598 -0.0556 C 0 0 0 0 0 0 -2.0241 1.1075 1.1989 O 0 0 0 0 0 0 -3.0315 1.9714 0.8261 C 0 0 0 0 0 0 -2.8561 3.3522 0.5602 C 0 0 0 0 0 0 -3.9524 4.1538 0.1840 C 0 0 0 0 0 0 -5.2448 3.5917 0.0569 C 0 0 0 0 0 0 -5.4200 2.2204 0.3384 C 0 0 0 0 0 0 -4.3229 1.4213 0.7141 C 0 0 0 0 0 0 -6.4304 4.4314 -0.3320 C 0 0 0 0 0 0 -7.5575 4.1374 0.0629 O 0 0 0 0 0 0 -6.1416 5.4533 -1.1539 N 0 0 0 0 0 0 -6.9581 6.3922 -1.7058 C 0 0 0 0 0 0 -6.5489 7.5886 -2.2708 C 0 0 0 0 0 0 -7.6324 8.3356 -2.8601 C 0 0 0 0 0 0 -8.8457 7.7215 -2.6850 C 0 0 0 0 0 0 -8.6986 6.2219 -1.8270 S 0 0 0 0 0 0 -10.1665 8.2204 -3.1726 C 0 0 0 0 0 0 -10.0945 9.6878 -3.6267 C 0 0 0 0 0 0 -8.8066 9.9655 -4.4236 C 0 0 0 0 0 0 -7.5381 9.6470 -3.6055 C 0 0 0 0 0 0 -5.1082 8.0085 -2.2785 C 0 0 0 0 0 0 -4.1739 7.2153 -2.3495 O 0 0 0 0 0 0 -4.8814 9.3023 -2.0902 N 0 0 0 0 0 0 3.3680 2.1145 3.9748 H 0 0 0 0 0 0 4.1819 0.5678 4.2010 H 0 0 0 0 0 0 3.9994 1.2367 2.5807 H 0 0 0 0 0 0 1.6985 0.2701 4.3771 H 0 0 0 0 0 0 2.3291 -0.6056 2.9868 H 0 0 0 0 0 0 0.0216 0.6700 -0.5111 H 0 0 0 0 0 0 0.9966 2.0423 0.0117 H 0 0 0 0 0 0 -0.5708 2.3084 -0.7370 H 0 0 0 0 0 0 -1.8905 3.8265 0.6348 H 0 0 0 0 0 0 -3.7854 5.2056 0.0009 H 0 0 0 0 0 0 -6.4035 1.7772 0.2646 H 0 0 0 0 0 0 -4.4725 0.3718 0.9227 H 0 0 0 0 0 0 -5.1617 5.5536 -1.3825 H 0 0 0 0 0 0 -10.4861 7.5979 -4.0092 H 0 0 0 0 0 0 -10.9246 8.1036 -2.3971 H 0 0 0 0 0 0 -10.9797 9.9463 -4.2089 H 0 0 0 0 0 0 -10.1049 10.3333 -2.7474 H 0 0 0 0 0 0 -8.8157 9.3432 -5.3197 H 0 0 0 0 0 0 -8.7820 10.9993 -4.7695 H 0 0 0 0 0 0 -6.6762 9.6508 -4.2741 H 0 0 0 0 0 0 -7.3805 10.4564 -2.8926 H 0 0 0 0 0 0 -5.6586 9.9242 -1.9448 H 0 0 0 0 0 0 -3.9261 9.6171 -2.0446 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 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 16 1 0 0 0 14 15 1 0 0 0 14 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 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 28 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 24 25 1 0 0 0 24 44 1 0 0 0 24 45 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 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC00958550 > 6_R_9_4_8_7 > 1.35545 > 5.86014e-05 > 1 > 6_R_9_4_8_7 > 6_R_9_4_8_7 > ZINC00958550-307 $$$$ ZINC00960510 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 4.2649 2.4751 7.0146 C 0 0 0 0 0 0 4.2084 2.2764 5.5075 C 0 0 0 0 0 0 3.4378 3.1841 4.7484 C 0 0 0 0 0 0 3.3231 3.0359 3.3550 C 0 0 0 0 0 0 3.9879 1.9805 2.6969 C 0 0 0 0 0 0 4.7399 1.0605 3.4550 C 0 0 0 0 0 0 4.8775 1.1997 4.8555 C 0 0 0 0 0 0 5.7073 0.2144 5.5830 N 0 3 0 0 0 0 5.7048 -0.9425 5.1752 O 0 0 0 0 0 0 6.3852 0.5971 6.5310 O 0 5 0 0 0 0 3.8312 1.7824 1.2163 C 0 0 0 0 0 0 3.4717 0.6829 0.7987 O 0 0 0 0 0 0 4.0575 2.8359 0.3916 N 0 0 0 0 0 0 3.4009 2.9140 -0.9255 C 0 0 0 0 0 0 1.9212 2.6992 -0.8005 C 0 0 0 0 0 0 1.1251 3.1458 0.1729 N 0 0 0 0 0 0 -0.1386 2.6659 -0.1643 C 0 0 0 0 0 0 -0.0407 1.9954 -1.3545 C 0 0 0 0 0 0 1.2651 2.0093 -1.7719 O 0 0 0 0 0 0 -1.3630 2.8556 0.6574 C 0 0 0 0 0 0 -2.4936 2.5527 0.2824 O 0 0 0 0 0 0 -1.0839 3.3633 1.8586 N 0 0 0 0 0 0 -2.0406 3.6298 2.9193 C 0 0 0 0 0 0 -1.3302 3.7787 4.2791 C 0 0 0 0 0 0 -0.2661 4.8913 4.2698 C 0 0 0 0 0 0 -2.3499 4.0123 5.4024 C 0 0 0 0 0 0 4.9449 3.9695 0.7068 C 0 0 0 0 0 0 6.2657 3.9251 -0.0937 C 0 0 0 0 0 0 7.1141 5.1715 0.1963 C 0 0 0 0 0 0 7.0762 2.6461 0.1804 C 0 0 0 0 0 0 5.2440 2.8510 7.3134 H 0 0 0 0 0 0 3.5153 3.1911 7.3525 H 0 0 0 0 0 0 4.0792 1.5367 7.5385 H 0 0 0 0 0 0 2.9175 3.9974 5.2346 H 0 0 0 0 0 0 2.7146 3.7278 2.7887 H 0 0 0 0 0 0 5.2247 0.2340 2.9532 H 0 0 0 0 0 0 3.8139 2.1454 -1.5799 H 0 0 0 0 0 0 3.5671 3.8751 -1.4111 H 0 0 0 0 0 0 -0.7618 1.4761 -1.9689 H 0 0 0 0 0 0 -0.1033 3.5556 2.0053 H 0 0 0 0 0 0 -2.5972 4.5352 2.6720 H 0 0 0 0 0 0 -2.7682 2.8164 2.9646 H 0 0 0 0 0 0 -0.8220 2.8370 4.4951 H 0 0 0 0 0 0 0.2101 4.9853 5.2462 H 0 0 0 0 0 0 0.5249 4.6930 3.5470 H 0 0 0 0 0 0 -0.7071 5.8576 4.0223 H 0 0 0 0 0 0 -3.0784 3.2019 5.4475 H 0 0 0 0 0 0 -1.8611 4.0649 6.3758 H 0 0 0 0 0 0 -2.8988 4.9432 5.2551 H 0 0 0 0 0 0 4.4091 4.8965 0.4965 H 0 0 0 0 0 0 5.1949 4.0242 1.7657 H 0 0 0 0 0 0 6.0289 3.9420 -1.1587 H 0 0 0 0 0 0 7.4059 5.2208 1.2461 H 0 0 0 0 0 0 8.0270 5.1754 -0.4005 H 0 0 0 0 0 0 6.5685 6.0859 -0.0397 H 0 0 0 0 0 0 6.5375 1.7500 -0.1290 H 0 0 0 0 0 0 8.0190 2.6535 -0.3678 H 0 0 0 0 0 0 7.3123 2.5432 1.2403 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 11 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 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 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 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 43 1 0 0 0 25 44 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 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00960510 > 7.85187 > 6.3308e-05 > 1 > ZINC00960510-308 $$$$ ZINC00961099 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 5.7354 8.8430 4.0679 C 0 0 0 0 0 0 5.0602 7.7198 4.8745 C 0 0 0 0 0 0 5.8865 7.3709 6.1198 C 0 0 0 0 0 0 3.6108 8.0707 5.2617 C 0 0 0 0 0 0 2.7981 8.3221 4.0817 N 0 0 0 0 0 0 1.7003 9.0803 4.0346 C 0 0 0 0 0 0 1.2417 9.6810 5.0049 O 0 0 0 0 0 0 1.0756 9.1198 2.6807 C 0 0 0 0 0 0 -0.0650 9.8210 2.3828 C 0 0 0 0 0 0 -0.5453 9.6231 0.7194 S 0 0 0 0 0 0 0.8460 8.5736 0.4776 C 0 0 0 0 0 0 1.5957 8.4269 1.5762 N 0 0 0 0 0 0 1.1594 7.8906 -0.8206 C 0 0 0 0 0 0 1.3880 6.4556 -0.5782 N 0 0 0 0 0 0 2.7275 5.9475 -0.9287 C 0 0 0 0 0 0 2.7099 5.0308 -2.1723 C 0 0 0 0 0 0 2.1395 5.7361 -3.4147 C 0 0 0 0 0 0 4.1142 4.4805 -2.4589 C 0 0 0 0 0 0 0.4099 5.6991 -0.0201 C 0 0 0 0 0 0 -0.7814 5.9995 -0.0820 O 0 0 0 0 0 0 0.8113 4.4789 0.7562 C 0 0 0 0 0 0 0.2766 3.2172 0.4245 C 0 0 0 0 0 0 0.6255 2.0819 1.1810 C 0 0 0 0 0 0 1.4943 2.2081 2.2835 C 0 0 0 0 0 0 2.0167 3.4709 2.6485 C 0 0 0 0 0 0 1.6613 4.6010 1.8779 C 0 0 0 0 0 0 2.9140 3.6116 3.8137 N 0 3 0 0 0 0 3.1865 2.6060 4.4612 O 0 0 0 0 0 0 3.3530 4.7281 4.0738 O 0 5 0 0 0 0 6.7625 8.5807 3.8126 H 0 0 0 0 0 0 5.2121 9.0408 3.1322 H 0 0 0 0 0 0 5.7621 9.7745 4.6344 H 0 0 0 0 0 0 5.0367 6.8288 4.2452 H 0 0 0 0 0 0 5.4396 6.5396 6.6665 H 0 0 0 0 0 0 6.9011 7.0753 5.8509 H 0 0 0 0 0 0 5.9562 8.2185 6.8025 H 0 0 0 0 0 0 3.5998 8.9427 5.9193 H 0 0 0 0 0 0 3.1577 7.2503 5.8207 H 0 0 0 0 0 0 3.0541 7.8937 3.2043 H 0 0 0 0 0 0 -0.6463 10.4277 3.0620 H 0 0 0 0 0 0 2.0094 8.3896 -1.2843 H 0 0 0 0 0 0 0.3156 8.0151 -1.5010 H 0 0 0 0 0 0 3.4161 6.7743 -1.1050 H 0 0 0 0 0 0 3.1701 5.4169 -0.0872 H 0 0 0 0 0 0 2.0706 4.1725 -1.9588 H 0 0 0 0 0 0 1.1028 6.0399 -3.2670 H 0 0 0 0 0 0 2.7158 6.6269 -3.6669 H 0 0 0 0 0 0 2.1563 5.0758 -4.2826 H 0 0 0 0 0 0 4.5063 3.9322 -1.6014 H 0 0 0 0 0 0 4.1035 3.7931 -3.3056 H 0 0 0 0 0 0 4.8177 5.2808 -2.6914 H 0 0 0 0 0 0 -0.4049 3.1231 -0.4103 H 0 0 0 0 0 0 0.2189 1.1146 0.9215 H 0 0 0 0 0 0 1.7511 1.3306 2.8600 H 0 0 0 0 0 0 2.0354 5.5776 2.1532 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 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 37 1 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 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 40 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 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 18 51 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 52 1 0 0 0 23 24 1 0 0 0 23 53 1 0 0 0 24 25 2 0 0 0 24 54 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC00961099 > 3.17576 > 0.000128684 > 1 > ZINC00961099-309 $$$$ ZINC00961171 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.0157 -2.5869 -0.7047 C 0 0 0 0 0 0 -0.9870 -1.0663 -0.6801 C 0 0 0 0 0 0 -1.7908 -0.3725 -1.6113 C 0 0 0 0 0 0 -1.8323 1.0334 -1.6166 C 0 0 0 0 0 0 -1.0845 1.7663 -0.6749 C 0 0 0 0 0 0 -0.2486 1.0785 0.2272 C 0 0 0 0 0 0 -0.1897 -0.3337 0.2462 C 0 0 0 0 0 0 0.6944 -0.9846 1.2372 N 0 3 0 0 0 0 0.8169 -0.4365 2.3286 O 0 0 0 0 0 0 1.2820 -2.0149 0.9255 O 0 5 0 0 0 0 -1.1232 3.2648 -0.6958 C 0 0 0 0 0 0 -0.6229 3.8283 -1.6692 O 0 0 0 0 0 0 -1.6603 3.9450 0.3573 N 0 0 0 0 0 0 -1.6232 5.4212 0.3141 C 0 0 0 0 0 0 -2.5920 5.9259 -0.7122 C 0 0 0 0 0 0 -3.8883 5.5976 -0.7180 N 0 0 0 0 0 0 -4.5875 6.1800 -1.7869 C 0 0 0 0 0 0 -3.7955 6.9737 -2.5766 C 0 0 0 0 0 0 -2.1438 7.0112 -2.0236 S 0 0 0 0 0 0 -6.0398 5.9473 -2.0291 C 0 0 0 0 0 0 -6.6602 6.4645 -2.9569 O 0 0 0 0 0 0 -6.5874 5.1156 -1.1365 N 0 0 0 0 0 0 -7.9720 4.6643 -1.1057 C 0 0 0 0 0 0 -8.0303 3.2239 -0.5793 C 0 0 0 0 0 0 -8.8232 5.6161 -0.2524 C 0 0 0 0 0 0 -2.4697 3.4108 1.4870 C 0 0 0 0 0 0 -3.5407 2.3695 1.1015 C 0 0 0 0 0 0 -1.6125 2.9800 2.6902 C 0 0 0 0 0 0 -0.0890 -2.9783 -1.1259 H 0 0 0 0 0 0 -1.1380 -2.9914 0.3005 H 0 0 0 0 0 0 -1.8413 -2.9613 -1.3105 H 0 0 0 0 0 0 -2.3854 -0.9168 -2.3315 H 0 0 0 0 0 0 -2.4463 1.5540 -2.3391 H 0 0 0 0 0 0 0.3708 1.6410 0.9111 H 0 0 0 0 0 0 -1.8444 5.8837 1.2758 H 0 0 0 0 0 0 -0.6205 5.7628 0.0509 H 0 0 0 0 0 0 -4.1016 7.5254 -3.4536 H 0 0 0 0 0 0 -5.9349 4.7858 -0.4386 H 0 0 0 0 0 0 -8.3681 4.6665 -2.1240 H 0 0 0 0 0 0 -7.6512 3.1520 0.4408 H 0 0 0 0 0 0 -9.0549 2.8504 -0.5781 H 0 0 0 0 0 0 -7.4406 2.5520 -1.2042 H 0 0 0 0 0 0 -8.4689 5.6592 0.7780 H 0 0 0 0 0 0 -8.8011 6.6297 -0.6554 H 0 0 0 0 0 0 -9.8661 5.2982 -0.2328 H 0 0 0 0 0 0 -3.0729 4.2421 1.8551 H 0 0 0 0 0 0 -3.1246 1.3768 0.9354 H 0 0 0 0 0 0 -4.2755 2.2645 1.9005 H 0 0 0 0 0 0 -4.0825 2.6694 0.2034 H 0 0 0 0 0 0 -0.8430 3.7183 2.9185 H 0 0 0 0 0 0 -2.2322 2.8747 3.5814 H 0 0 0 0 0 0 -1.1256 2.0194 2.5396 H 0 0 0 0 0 0 1 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 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 26 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 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 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 25 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 26 27 1 0 0 0 26 28 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC00961171 > 25.4811 > 9.99427e-05 > 1 > ZINC00961171-310 $$$$ ZINC00961324 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 1.5430 -1.4229 3.9609 C 0 0 0 0 0 0 1.6336 -0.1567 3.1348 C 0 0 0 0 0 0 0.6423 0.1264 2.1715 C 0 0 0 0 0 0 0.7069 1.3171 1.4208 C 0 0 0 0 0 0 1.7560 2.2300 1.6468 C 0 0 0 0 0 0 2.7627 1.9399 2.5886 C 0 0 0 0 0 0 2.6994 0.7462 3.3349 C 0 0 0 0 0 0 1.8159 3.7702 0.7246 S 0 0 0 0 0 0 3.2281 4.1320 0.5340 O 0 0 0 0 0 0 0.9079 3.6626 -0.4271 O 0 0 0 0 0 0 1.1286 4.9414 1.7989 N 0 0 1 0 0 0 -0.3352 4.9781 1.9702 C 0 0 0 0 0 0 -0.8821 3.8991 2.8525 C 0 0 0 0 0 0 -0.2473 3.4223 3.9286 N 0 0 0 0 0 0 -0.9243 2.3495 4.5286 C 0 0 0 0 0 0 -2.1210 2.0654 3.9223 C 0 0 0 0 0 0 -2.4207 3.0979 2.5506 S 0 0 0 0 0 0 -0.3704 1.5934 5.6875 C 0 0 0 0 0 0 -0.9440 0.6413 6.2144 O 0 0 0 0 0 0 0.8234 2.0463 6.0728 N 0 0 0 0 0 0 1.6510 1.4865 7.1267 C 0 0 0 0 0 0 2.7802 2.4597 7.5173 C 0 0 0 0 0 0 3.6291 1.8777 8.6559 C 0 0 0 0 0 0 3.6681 2.8487 6.3207 C 0 0 0 0 0 0 1.9365 5.4898 2.9014 C 0 0 0 0 0 0 2.7149 6.7427 2.4549 C 0 0 0 0 0 0 1.7740 7.8979 2.0752 C 0 0 0 0 0 0 3.6989 7.1849 3.5471 C 0 0 0 0 0 0 1.1761 -2.2533 3.3570 H 0 0 0 0 0 0 2.5170 -1.7036 4.3625 H 0 0 0 0 0 0 0.8570 -1.2776 4.7964 H 0 0 0 0 0 0 -0.1769 -0.5604 2.0128 H 0 0 0 0 0 0 -0.0544 1.5465 0.6898 H 0 0 0 0 0 0 3.5750 2.6366 2.7324 H 0 0 0 0 0 0 3.4668 0.5298 4.0636 H 0 0 0 0 0 0 -0.6330 5.9444 2.3767 H 0 0 0 0 0 0 -0.8108 4.9029 0.9918 H 0 0 0 0 0 0 -2.8203 1.2912 4.2029 H 0 0 0 0 0 0 1.1680 2.8200 5.5226 H 0 0 0 0 0 0 1.0287 1.2633 7.9959 H 0 0 0 0 0 0 2.0623 0.5365 6.7812 H 0 0 0 0 0 0 2.3166 3.3731 7.8947 H 0 0 0 0 0 0 4.1291 0.9578 8.3503 H 0 0 0 0 0 0 4.3972 2.5824 8.9764 H 0 0 0 0 0 0 3.0150 1.6473 9.5272 H 0 0 0 0 0 0 4.4542 3.5399 6.6265 H 0 0 0 0 0 0 4.1519 1.9735 5.8869 H 0 0 0 0 0 0 3.1008 3.3418 5.5313 H 0 0 0 0 0 0 1.3050 5.7273 3.7586 H 0 0 0 0 0 0 2.6302 4.7226 3.2432 H 0 0 0 0 0 0 3.3053 6.4911 1.5726 H 0 0 0 0 0 0 2.3384 8.7789 1.7686 H 0 0 0 0 0 0 1.1302 7.6234 1.2391 H 0 0 0 0 0 0 1.1348 8.1843 2.9105 H 0 0 0 0 0 0 4.4047 6.3884 3.7852 H 0 0 0 0 0 0 4.2813 8.0486 3.2246 H 0 0 0 0 0 0 3.1796 7.4574 4.4664 H 0 0 0 0 0 0 1 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 25 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 12 37 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 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 24 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M END > ZINC00961324 > -33.1829 > 7.4036e-05 > 1 > 11_R_8_12_25 > 11_R_8_12_25 > ZINC00961324-311 $$$$ ZINC00961326 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.8727 5.7719 -7.2392 C 0 0 0 0 0 0 -1.7465 4.2555 -7.4758 C 0 0 0 0 0 0 -2.5241 3.8328 -8.7297 C 0 0 0 0 0 0 -0.2798 3.7898 -7.5612 C 0 0 0 0 0 0 0.4608 4.1812 -6.3750 N 0 0 0 0 0 0 1.6912 3.7815 -6.0510 C 0 0 0 0 0 0 2.3541 2.9928 -6.7223 O 0 0 0 0 0 0 2.1703 4.3797 -4.7729 C 0 0 0 0 0 0 3.3535 4.0525 -4.1620 C 0 0 0 0 0 0 3.5715 4.9063 -2.6583 S 0 0 0 0 0 0 2.0211 5.6999 -2.9160 C 0 0 0 0 0 0 1.4346 5.3404 -4.0627 N 0 0 0 0 0 0 1.4206 6.6597 -1.9363 C 0 0 0 0 0 0 -0.0483 6.5896 -1.8357 N 0 0 1 0 0 0 -0.8166 7.2494 -2.9053 C 0 0 0 0 0 0 -1.6335 8.4362 -2.3583 C 0 0 0 0 0 0 -0.7283 9.5509 -1.8087 C 0 0 0 0 0 0 -2.5734 8.9882 -3.4392 C 0 0 0 0 0 0 -0.7629 5.3010 -0.9282 S 0 0 0 0 0 0 -2.1842 5.6316 -0.7494 O 0 0 0 0 0 0 0.1038 5.0657 0.2362 O 0 0 0 0 0 0 -0.6572 3.8757 -2.0165 C 0 0 0 0 0 0 0.4011 2.9565 -1.8694 C 0 0 0 0 0 0 0.4877 1.8458 -2.7330 C 0 0 0 0 0 0 -0.4911 1.6499 -3.7283 C 0 0 0 0 0 0 -1.5614 2.5582 -3.8580 C 0 0 0 0 0 0 -1.6460 3.6736 -3.0002 C 0 0 0 0 0 0 -1.3828 6.3378 -8.0324 H 0 0 0 0 0 0 -2.9189 6.0786 -7.2131 H 0 0 0 0 0 0 -1.4290 6.0767 -6.2912 H 0 0 0 0 0 0 -2.2092 3.7517 -6.6262 H 0 0 0 0 0 0 -2.4796 2.7529 -8.8759 H 0 0 0 0 0 0 -3.5765 4.1082 -8.6543 H 0 0 0 0 0 0 -2.1209 4.3052 -9.6263 H 0 0 0 0 0 0 0.2096 4.2172 -8.4381 H 0 0 0 0 0 0 -0.2338 2.7045 -7.6723 H 0 0 0 0 0 0 0.0472 4.8245 -5.7152 H 0 0 0 0 0 0 4.0910 3.3469 -4.5166 H 0 0 0 0 0 0 1.7209 7.6704 -2.2117 H 0 0 0 0 0 0 1.8557 6.4734 -0.9539 H 0 0 0 0 0 0 -0.1523 7.5889 -3.7013 H 0 0 0 0 0 0 -1.4820 6.5172 -3.3618 H 0 0 0 0 0 0 -2.2593 8.0815 -1.5381 H 0 0 0 0 0 0 -0.0564 9.9355 -2.5761 H 0 0 0 0 0 0 -1.3193 10.3863 -1.4325 H 0 0 0 0 0 0 -0.1189 9.1910 -0.9792 H 0 0 0 0 0 0 -3.2557 8.2166 -3.7974 H 0 0 0 0 0 0 -3.1827 9.8046 -3.0501 H 0 0 0 0 0 0 -2.0171 9.3671 -4.2971 H 0 0 0 0 0 0 1.1475 3.1174 -1.1053 H 0 0 0 0 0 0 1.3057 1.1470 -2.6327 H 0 0 0 0 0 0 -0.4227 0.7977 -4.3900 H 0 0 0 0 0 0 -2.3176 2.3964 -4.6122 H 0 0 0 0 0 0 -2.4654 4.3723 -3.0835 H 0 0 0 0 0 0 1 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 37 1 0 0 0 6 7 2 0 0 0 6 8 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 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 14 19 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 18 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 49 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 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC00961326 > -29.593 > 4.44497e-05 > 1 > 14_R_19_13_15 > 14_R_19_13_15 > ZINC00961326-312 $$$$ ZINC00962351 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -2.1549 3.5682 -0.4166 C 0 0 0 0 0 0 -2.3265 4.4645 -1.6528 C 0 0 0 0 0 0 -1.4111 4.0740 -2.8289 C 0 0 1 0 0 0 -1.6429 3.0445 -3.1124 H 0 0 0 0 0 0 -1.6448 4.9712 -4.0529 C 0 0 0 0 0 0 -0.0166 4.1468 -2.4149 N 0 0 0 0 0 0 0.9761 3.3355 -2.7896 C 0 0 0 0 0 0 0.8594 2.4286 -3.6113 O 0 0 0 0 0 0 2.2391 3.6366 -2.0656 C 0 0 0 0 0 0 3.4074 2.9234 -2.1154 C 0 0 0 0 0 0 4.3198 3.4954 -1.2671 O 0 0 0 0 0 0 3.6561 4.5502 -0.7225 C 0 0 0 0 0 0 2.4156 4.7045 -1.1882 N 0 0 0 0 0 0 4.3496 5.4134 0.2907 C 0 0 0 0 0 0 3.4542 5.7342 1.4225 N 0 0 0 0 0 0 3.4833 7.1630 1.8278 C 0 0 1 0 0 0 4.4609 7.5451 1.5291 H 0 0 0 0 0 0 2.4633 8.0197 1.0567 C 0 0 0 0 0 0 3.4398 7.4250 3.3531 C 0 0 0 0 0 0 4.5584 6.7274 4.1428 C 0 0 0 0 0 0 2.7413 4.7357 2.0097 C 0 0 0 0 0 0 3.1447 3.5737 2.0452 O 0 0 0 0 0 0 1.3782 5.0357 2.5637 C 0 0 0 0 0 0 0.3682 5.5646 1.7328 C 0 0 0 0 0 0 -0.9268 5.7895 2.2394 C 0 0 0 0 0 0 -1.2412 5.4693 3.5805 C 0 0 0 0 0 0 -0.2317 4.9140 4.4014 C 0 0 0 0 0 0 1.0639 4.6880 3.8941 C 0 0 0 0 0 0 -2.6015 5.6996 4.1090 N 0 3 0 0 0 0 -2.8190 5.4320 5.2864 O 0 0 0 0 0 0 -3.4496 6.1512 3.3456 O 0 5 0 0 0 0 -2.3515 2.5236 -0.6600 H 0 0 0 0 0 0 -1.1463 3.6276 -0.0070 H 0 0 0 0 0 0 -2.8473 3.8595 0.3737 H 0 0 0 0 0 0 -2.1500 5.5036 -1.3713 H 0 0 0 0 0 0 -3.3668 4.4143 -1.9779 H 0 0 0 0 0 0 -1.4234 6.0162 -3.8342 H 0 0 0 0 0 0 -1.0150 4.6643 -4.8891 H 0 0 0 0 0 0 -2.6805 4.9133 -4.3890 H 0 0 0 0 0 0 0.2654 4.8280 -1.7243 H 0 0 0 0 0 0 3.7060 2.0359 -2.6543 H 0 0 0 0 0 0 5.2270 4.8842 0.6641 H 0 0 0 0 0 0 4.7035 6.3035 -0.2283 H 0 0 0 0 0 0 1.4557 7.9232 1.4561 H 0 0 0 0 0 0 2.7223 9.0769 1.1247 H 0 0 0 0 0 0 2.4365 7.7604 -0.0026 H 0 0 0 0 0 0 3.5321 8.4992 3.5207 H 0 0 0 0 0 0 2.4699 7.1600 3.7725 H 0 0 0 0 0 0 4.5180 7.0087 5.1956 H 0 0 0 0 0 0 4.4807 5.6413 4.0966 H 0 0 0 0 0 0 5.5425 7.0079 3.7663 H 0 0 0 0 0 0 0.5848 5.7880 0.6973 H 0 0 0 0 0 0 -1.6869 6.1982 1.5888 H 0 0 0 0 0 0 -0.4539 4.6474 5.4250 H 0 0 0 0 0 0 1.8203 4.2425 4.5258 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00962351 > 3_R_6_2_5_4 > 16_S_15_19_18_17 > 11.3225 > 9.62318e-05 > 1 > 3_R_6_2_5_4 > 16_S_15_19_18_17 > 3_R_6_2_5_4 > 16_S_15_19_18_17 > ZINC00962351-313 $$$$ ZINC00962352 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 4.5578 2.4349 4.7115 C 0 0 0 0 0 0 3.6475 1.8245 3.6351 C 0 0 0 0 0 0 4.1395 0.4627 3.1103 C 0 0 2 0 0 0 5.1262 0.6059 2.6632 H 0 0 0 0 0 0 3.1999 -0.0983 2.0322 C 0 0 0 0 0 0 4.2604 -0.4820 4.2126 N 0 0 0 0 0 0 5.1217 -1.4989 4.3037 C 0 0 0 0 0 0 5.9367 -1.7966 3.4327 O 0 0 0 0 0 0 4.9712 -2.2441 5.5810 C 0 0 0 0 0 0 5.6211 -3.3944 5.9419 C 0 0 0 0 0 0 5.1926 -3.7821 7.1845 O 0 0 0 0 0 0 4.2781 -2.8380 7.5333 C 0 0 0 0 0 0 4.1216 -1.8756 6.6225 N 0 0 0 0 0 0 3.5800 -2.9445 8.8569 C 0 0 0 0 0 0 2.1315 -2.6860 8.7165 N 0 0 0 0 0 0 1.5887 -1.7410 9.7264 C 0 0 1 0 0 0 2.2459 -1.8106 10.5947 H 0 0 0 0 0 0 1.6774 -0.2728 9.2729 C 0 0 0 0 0 0 0.1961 -2.0994 10.3002 C 0 0 0 0 0 0 0.1123 -3.5048 10.9161 C 0 0 0 0 0 0 1.4364 -3.3330 7.7420 C 0 0 0 0 0 0 1.7786 -4.4335 7.3108 O 0 0 0 0 0 0 0.2493 -2.6607 7.1155 C 0 0 0 0 0 0 0.3943 -1.4255 6.4497 C 0 0 0 0 0 0 -0.7130 -0.8199 5.8235 C 0 0 0 0 0 0 -1.9798 -1.4493 5.8334 C 0 0 0 0 0 0 -2.1107 -2.7036 6.4743 C 0 0 0 0 0 0 -1.0028 -3.3102 7.0997 C 0 0 0 0 0 0 -3.1412 -0.8128 5.1781 N 0 3 0 0 0 0 -4.2206 -1.3946 5.2190 O 0 0 0 0 0 0 -2.9729 0.2713 4.6282 O 0 5 0 0 0 0 4.5934 1.8184 5.6101 H 0 0 0 0 0 0 5.5784 2.5475 4.3442 H 0 0 0 0 0 0 4.2014 3.4223 5.0059 H 0 0 0 0 0 0 3.5767 2.5230 2.8000 H 0 0 0 0 0 0 2.6358 1.7281 4.0319 H 0 0 0 0 0 0 3.1116 0.5908 1.1918 H 0 0 0 0 0 0 3.5754 -1.0435 1.6374 H 0 0 0 0 0 0 2.1980 -0.2759 2.4242 H 0 0 0 0 0 0 3.6776 -0.3749 5.0308 H 0 0 0 0 0 0 6.3535 -4.0136 5.4445 H 0 0 0 0 0 0 3.7307 -3.9481 9.2561 H 0 0 0 0 0 0 4.0687 -2.2487 9.5381 H 0 0 0 0 0 0 0.8795 -0.0027 8.5843 H 0 0 0 0 0 0 1.5876 0.3982 10.1279 H 0 0 0 0 0 0 2.6315 -0.0562 8.7903 H 0 0 0 0 0 0 -0.0503 -1.3774 11.0803 H 0 0 0 0 0 0 -0.5851 -1.9756 9.5512 H 0 0 0 0 0 0 0.2595 -4.2897 10.1745 H 0 0 0 0 0 0 0.8606 -3.6394 11.6977 H 0 0 0 0 0 0 -0.8665 -3.6682 11.3680 H 0 0 0 0 0 0 1.3623 -0.9447 6.4127 H 0 0 0 0 0 0 -0.5861 0.1303 5.3244 H 0 0 0 0 0 0 -3.0653 -3.2104 6.4798 H 0 0 0 0 0 0 -1.1121 -4.2775 7.5707 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00962352 > 3_S_6_2_5_4 > 16_S_15_19_18_17 > 12.1934 > 0.00010138 > 1 > 3_S_6_2_5_4 > 16_S_15_19_18_17 > 3_S_6_2_5_4 > 16_S_15_19_18_17 > ZINC00962352-314 $$$$ ZINC00962353 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -1.3234 1.5140 6.2686 C 0 0 0 0 0 0 -0.6149 2.2892 7.3898 C 0 0 0 0 0 0 -1.1449 3.7230 7.5772 C 0 0 1 0 0 0 -2.2054 3.6603 7.8324 H 0 0 0 0 0 0 -0.4203 4.4499 8.7198 C 0 0 0 0 0 0 -1.0054 4.4736 6.3361 N 0 0 0 0 0 0 -1.8268 5.4248 5.8840 C 0 0 0 0 0 0 -2.8140 5.8343 6.4926 O 0 0 0 0 0 0 -1.4227 5.9282 4.5451 C 0 0 0 0 0 0 -2.1002 6.8362 3.7756 C 0 0 0 0 0 0 -1.4168 7.0296 2.6045 O 0 0 0 0 0 0 -0.3344 6.2082 2.7077 C 0 0 0 0 0 0 -0.2730 5.5426 3.8584 N 0 0 0 0 0 0 0.6504 6.1690 1.5778 C 0 0 0 0 0 0 -0.0203 6.0059 0.2702 N 0 0 0 0 0 0 0.5463 6.8752 -0.7946 C 0 0 2 0 0 0 1.5689 7.1055 -0.4910 H 0 0 0 0 0 0 -0.1583 8.2405 -0.8852 C 0 0 0 0 0 0 0.7310 6.2100 -2.1805 C 0 0 0 0 0 0 1.5709 4.9233 -2.1538 C 0 0 0 0 0 0 -1.0040 5.0751 0.1294 C 0 0 0 0 0 0 -1.0750 4.0759 0.8432 O 0 0 0 0 0 0 -2.0752 5.2842 -0.9014 C 0 0 0 0 0 0 -2.9174 6.4145 -0.8454 C 0 0 0 0 0 0 -3.9460 6.5831 -1.7938 C 0 0 0 0 0 0 -4.1651 5.6138 -2.8006 C 0 0 0 0 0 0 -3.3394 4.4656 -2.8293 C 0 0 0 0 0 0 -2.3111 4.2964 -1.8806 C 0 0 0 0 0 0 -5.2415 5.7928 -3.7969 N 0 3 0 0 0 0 -5.3932 4.9228 -4.6487 O 0 0 0 0 0 0 -5.9296 6.8066 -3.7301 O 0 5 0 0 0 0 -1.1595 1.9725 5.2928 H 0 0 0 0 0 0 -0.9559 0.4891 6.2134 H 0 0 0 0 0 0 -2.3995 1.4713 6.4395 H 0 0 0 0 0 0 0.4573 2.3107 7.1897 H 0 0 0 0 0 0 -0.7351 1.7396 8.3246 H 0 0 0 0 0 0 0.6465 4.5518 8.5185 H 0 0 0 0 0 0 -0.8288 5.4503 8.8693 H 0 0 0 0 0 0 -0.5320 3.9102 9.6606 H 0 0 0 0 0 0 -0.2555 4.2497 5.6950 H 0 0 0 0 0 0 -3.0213 7.3812 3.9230 H 0 0 0 0 0 0 1.2382 7.0847 1.6347 H 0 0 0 0 0 0 1.3342 5.3343 1.7354 H 0 0 0 0 0 0 -0.3600 8.6579 0.1022 H 0 0 0 0 0 0 0.4664 8.9585 -1.4179 H 0 0 0 0 0 0 -1.0981 8.1878 -1.4307 H 0 0 0 0 0 0 -0.2278 6.0176 -2.6600 H 0 0 0 0 0 0 1.2315 6.9218 -2.8388 H 0 0 0 0 0 0 1.7282 4.5466 -3.1649 H 0 0 0 0 0 0 2.5526 5.1007 -1.7138 H 0 0 0 0 0 0 1.0893 4.1279 -1.5854 H 0 0 0 0 0 0 -2.7801 7.1523 -0.0666 H 0 0 0 0 0 0 -4.5771 7.4590 -1.7415 H 0 0 0 0 0 0 -3.4993 3.7038 -3.5791 H 0 0 0 0 0 0 -1.6977 3.4060 -1.9040 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00962353 > 3_R_6_2_5_4 > 16_R_15_19_18_17 > 13.3407 > 9.79025e-05 > 1 > 3_R_6_2_5_4 > 16_R_15_19_18_17 > 3_R_6_2_5_4 > 16_R_15_19_18_17 > ZINC00962353-315 $$$$ ZINC00962354 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -6.9825 10.1657 -0.9341 C 0 0 0 0 0 0 -5.6907 10.8943 -0.5337 C 0 0 0 0 0 0 -5.3100 10.7045 0.9464 C 0 0 2 0 0 0 -6.1235 11.1015 1.5583 H 0 0 0 0 0 0 -4.0269 11.4697 1.3030 C 0 0 0 0 0 0 -5.1478 9.2873 1.2442 N 0 0 0 0 0 0 -5.4270 8.6794 2.4002 C 0 0 0 0 0 0 -5.8417 9.2569 3.4038 O 0 0 0 0 0 0 -5.1714 7.2162 2.3441 C 0 0 0 0 0 0 -5.2628 6.3312 3.3853 C 0 0 0 0 0 0 -4.9429 5.0773 2.9369 O 0 0 0 0 0 0 -4.6559 5.2555 1.6168 C 0 0 0 0 0 0 -4.7993 6.5115 1.2009 N 0 0 0 0 0 0 -4.2628 4.0630 0.7974 C 0 0 0 0 0 0 -3.2315 3.2486 1.4747 N 0 0 0 0 0 0 -3.4786 1.7868 1.3743 C 0 0 2 0 0 0 -4.0425 1.6464 0.4504 H 0 0 0 0 0 0 -4.3886 1.2715 2.5066 C 0 0 0 0 0 0 -2.2078 0.9245 1.1694 C 0 0 0 0 0 0 -2.5087 -0.5002 0.6836 C 0 0 0 0 0 0 -2.1523 3.8609 2.0346 C 0 0 0 0 0 0 -1.7329 4.9483 1.6416 O 0 0 0 0 0 0 -1.4712 3.2213 3.2103 C 0 0 0 0 0 0 -0.0793 2.9931 3.1773 C 0 0 0 0 0 0 0.5751 2.4231 4.2878 C 0 0 0 0 0 0 -0.1464 2.0925 5.4586 C 0 0 0 0 0 0 -1.5356 2.3565 5.4977 C 0 0 0 0 0 0 -2.1904 2.9261 4.3876 C 0 0 0 0 0 0 0.5391 1.4921 6.6218 N 0 3 0 0 0 0 -0.1313 1.2233 7.6137 O 0 0 0 0 0 0 1.7456 1.2841 6.5395 O 0 5 0 0 0 0 -7.2406 10.3766 -1.9720 H 0 0 0 0 0 0 -6.8842 9.0843 -0.8344 H 0 0 0 0 0 0 -7.8207 10.4828 -0.3129 H 0 0 0 0 0 0 -5.8128 11.9593 -0.7366 H 0 0 0 0 0 0 -4.8744 10.5581 -1.1748 H 0 0 0 0 0 0 -3.7865 11.3606 2.3615 H 0 0 0 0 0 0 -3.1722 11.1106 0.7288 H 0 0 0 0 0 0 -4.1378 12.5360 1.1041 H 0 0 0 0 0 0 -4.8201 8.6566 0.5243 H 0 0 0 0 0 0 -5.5208 6.4481 4.4278 H 0 0 0 0 0 0 -3.8747 4.4076 -0.1618 H 0 0 0 0 0 0 -5.1721 3.4977 0.5947 H 0 0 0 0 0 0 -3.8404 1.0979 3.4305 H 0 0 0 0 0 0 -5.2011 1.9668 2.7211 H 0 0 0 0 0 0 -4.8479 0.3211 2.2338 H 0 0 0 0 0 0 -1.6362 0.8468 2.0937 H 0 0 0 0 0 0 -1.5532 1.4027 0.4388 H 0 0 0 0 0 0 -3.0870 -1.0622 1.4171 H 0 0 0 0 0 0 -1.5838 -1.0510 0.5098 H 0 0 0 0 0 0 -3.0672 -0.4933 -0.2529 H 0 0 0 0 0 0 0.4877 3.2557 2.2947 H 0 0 0 0 0 0 1.6403 2.2458 4.2416 H 0 0 0 0 0 0 -2.1031 2.1297 6.3892 H 0 0 0 0 0 0 -3.2476 3.1467 4.4449 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00962354 > 3_S_6_2_5_4 > 16_R_15_19_18_17 > 13.2305 > 0.000154121 > 1 > 3_S_6_2_5_4 > 16_R_15_19_18_17 > 3_S_6_2_5_4 > 16_R_15_19_18_17 > ZINC00962354-316 $$$$ ZINC00962355 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -2.8600 7.4374 3.1653 C 0 0 0 0 0 0 -2.7443 8.8034 2.4711 C 0 0 0 0 0 0 -2.9581 8.7439 0.9472 C 0 0 1 0 0 0 -3.9725 8.3812 0.7647 H 0 0 0 0 0 0 -2.8236 10.1306 0.3017 C 0 0 0 0 0 0 -2.0101 7.8162 0.3432 N 0 0 0 0 0 0 -2.2444 7.0033 -0.6911 C 0 0 0 0 0 0 -3.2994 6.9742 -1.3221 O 0 0 0 0 0 0 -1.0911 6.1115 -0.9832 C 0 0 0 0 0 0 -1.0470 5.1173 -1.9242 C 0 0 0 0 0 0 0.1723 4.4954 -1.8657 O 0 0 0 0 0 0 0.8312 5.1439 -0.8686 C 0 0 0 0 0 0 0.1345 6.1413 -0.3200 N 0 0 0 0 0 0 2.2218 4.7099 -0.5076 C 0 0 0 0 0 0 2.3965 4.6087 0.9566 N 0 0 0 0 0 0 3.6884 5.1588 1.4425 C 0 0 1 0 0 0 4.3858 5.0742 0.6073 H 0 0 0 0 0 0 3.6163 6.6650 1.7536 C 0 0 0 0 0 0 4.3753 4.3555 2.5742 C 0 0 0 0 0 0 4.6438 2.8829 2.2262 C 0 0 0 0 0 0 1.4397 3.9960 1.7047 C 0 0 0 0 0 0 0.7381 3.0878 1.2611 O 0 0 0 0 0 0 1.1737 4.4909 3.0957 C 0 0 0 0 0 0 1.1400 3.5839 4.1755 C 0 0 0 0 0 0 0.8426 4.0400 5.4740 C 0 0 0 0 0 0 0.5608 5.4028 5.6948 C 0 0 0 0 0 0 0.5619 6.3205 4.6190 C 0 0 0 0 0 0 0.8548 5.8469 3.3204 C 0 0 0 0 0 0 0.2631 7.7487 4.8434 N 0 3 0 0 0 0 -0.1673 8.0858 5.9414 O 0 0 0 0 0 0 0.4666 8.5316 3.9206 O 0 5 0 0 0 0 -3.8294 6.9786 2.9682 H 0 0 0 0 0 0 -2.0895 6.7440 2.8278 H 0 0 0 0 0 0 -2.7573 7.5427 4.2456 H 0 0 0 0 0 0 -1.7701 9.2408 2.6920 H 0 0 0 0 0 0 -3.4796 9.4807 2.9078 H 0 0 0 0 0 0 -3.5410 10.8324 0.7281 H 0 0 0 0 0 0 -1.8257 10.5457 0.4464 H 0 0 0 0 0 0 -3.0137 10.0837 -0.7715 H 0 0 0 0 0 0 -1.0899 7.7101 0.7471 H 0 0 0 0 0 0 -1.7655 4.7531 -2.6441 H 0 0 0 0 0 0 2.4160 3.7369 -0.9600 H 0 0 0 0 0 0 2.9115 5.4223 -0.9593 H 0 0 0 0 0 0 3.1816 6.8682 2.7302 H 0 0 0 0 0 0 4.6158 7.1011 1.7660 H 0 0 0 0 0 0 3.0372 7.2067 1.0043 H 0 0 0 0 0 0 5.3343 4.8260 2.7967 H 0 0 0 0 0 0 3.8112 4.4193 3.5041 H 0 0 0 0 0 0 3.7231 2.3197 2.0754 H 0 0 0 0 0 0 5.2419 2.7936 1.3189 H 0 0 0 0 0 0 5.1932 2.3924 3.0302 H 0 0 0 0 0 0 1.3408 2.5350 4.0035 H 0 0 0 0 0 0 0.8240 3.3431 6.2999 H 0 0 0 0 0 0 0.3344 5.7441 6.6950 H 0 0 0 0 0 0 0.8291 6.5306 2.4829 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00962355 > 3_R_6_2_5_4 > 16_S_15_19_18_17 > 5.3381 > 6.08962e-05 > 1 > 3_R_6_2_5_4 > 16_S_15_19_18_17 > 3_R_6_2_5_4 > 16_S_15_19_18_17 > ZINC00962355-317 $$$$ ZINC00962356 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 4.5412 7.1175 6.2442 C 0 0 0 0 0 0 3.4538 6.0720 6.5341 C 0 0 0 0 0 0 2.0216 6.6328 6.4545 C 0 0 2 0 0 0 1.9240 7.4197 7.2062 H 0 0 0 0 0 0 0.9742 5.5511 6.7550 C 0 0 0 0 0 0 1.7803 7.2015 5.1353 N 0 0 0 0 0 0 1.1106 8.3231 4.8533 C 0 0 0 0 0 0 0.5767 9.0437 5.6944 O 0 0 0 0 0 0 1.0783 8.6006 3.3929 C 0 0 0 0 0 0 0.4466 9.6390 2.7610 C 0 0 0 0 0 0 0.6367 9.5253 1.4072 O 0 0 0 0 0 0 1.3845 8.3978 1.2669 C 0 0 0 0 0 0 1.6987 7.8162 2.4249 N 0 0 0 0 0 0 1.7739 7.9340 -0.1065 C 0 0 0 0 0 0 1.6403 6.4671 -0.2140 N 0 0 0 0 0 0 2.7335 5.7309 -0.8955 C 0 0 1 0 0 0 2.5456 4.6579 -0.8391 H 0 0 0 0 0 0 2.7311 6.0693 -2.3972 C 0 0 0 0 0 0 4.1429 5.9413 -0.2858 C 0 0 0 0 0 0 4.2860 5.5297 1.1840 C 0 0 0 0 0 0 0.4617 5.8838 0.1291 C 0 0 0 0 0 0 -0.6107 6.4863 0.1192 O 0 0 0 0 0 0 0.4873 4.4666 0.6177 C 0 0 0 0 0 0 -0.2757 3.4727 -0.0285 C 0 0 0 0 0 0 -0.2681 2.1514 0.4590 C 0 0 0 0 0 0 0.4859 1.8258 1.6046 C 0 0 0 0 0 0 1.2322 2.8186 2.2817 C 0 0 0 0 0 0 1.2200 4.1380 1.7772 C 0 0 0 0 0 0 2.0050 2.4904 3.4972 N 0 3 0 0 0 0 1.9789 1.3345 3.9068 O 0 0 0 0 0 0 2.6415 3.3901 4.0380 O 0 5 0 0 0 0 4.4772 7.4937 5.2228 H 0 0 0 0 0 0 4.4572 7.9692 6.9198 H 0 0 0 0 0 0 5.5349 6.6880 6.3729 H 0 0 0 0 0 0 3.6203 5.6597 7.5302 H 0 0 0 0 0 0 3.5668 5.2363 5.8420 H 0 0 0 0 0 0 -0.0353 5.9632 6.7250 H 0 0 0 0 0 0 1.0235 4.7340 6.0345 H 0 0 0 0 0 0 1.1232 5.1269 7.7483 H 0 0 0 0 0 0 2.1665 6.7439 4.3212 H 0 0 0 0 0 0 -0.1453 10.4683 3.1201 H 0 0 0 0 0 0 2.7774 8.2928 -0.3187 H 0 0 0 0 0 0 1.1128 8.4073 -0.8335 H 0 0 0 0 0 0 2.9744 7.1164 -2.5797 H 0 0 0 0 0 0 3.4628 5.4660 -2.9360 H 0 0 0 0 0 0 1.7569 5.8715 -2.8464 H 0 0 0 0 0 0 4.8549 5.3484 -0.8621 H 0 0 0 0 0 0 4.4807 6.9701 -0.4047 H 0 0 0 0 0 0 4.0157 4.4846 1.3335 H 0 0 0 0 0 0 5.3176 5.6479 1.5169 H 0 0 0 0 0 0 3.6689 6.1423 1.8382 H 0 0 0 0 0 0 -0.8687 3.7265 -0.8967 H 0 0 0 0 0 0 -0.8489 1.3886 -0.0401 H 0 0 0 0 0 0 0.4793 0.8100 1.9738 H 0 0 0 0 0 0 1.7601 4.9156 2.2977 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00962356 > 3_S_6_2_5_4 > 16_S_15_19_18_17 > 3.91706 > 0.000150891 > 1 > 3_S_6_2_5_4 > 16_S_15_19_18_17 > 3_S_6_2_5_4 > 16_S_15_19_18_17 > ZINC00962356-318 $$$$ ZINC00962357 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -0.3012 0.5656 8.3006 C 0 0 0 0 0 0 0.9727 0.8631 9.1050 C 0 0 0 0 0 0 1.1580 2.3550 9.4411 C 0 0 1 0 0 0 0.3151 2.6714 10.0602 H 0 0 0 0 0 0 2.4534 2.5961 10.2313 C 0 0 0 0 0 0 1.1530 3.1473 8.2181 N 0 0 0 0 0 0 0.7899 4.4275 8.0997 C 0 0 0 0 0 0 0.4626 5.1454 9.0427 O 0 0 0 0 0 0 0.8321 4.8955 6.6894 C 0 0 0 0 0 0 0.6230 6.1710 6.2384 C 0 0 0 0 0 0 0.7411 6.1883 4.8729 O 0 0 0 0 0 0 1.0243 4.9001 4.5367 C 0 0 0 0 0 0 1.0838 4.0825 5.5882 N 0 0 0 0 0 0 1.1653 4.5584 3.0840 C 0 0 0 0 0 0 0.3067 3.3994 2.7716 N 0 0 0 0 0 0 -0.9701 3.7381 2.0867 C 0 0 2 0 0 0 -0.8083 4.6849 1.5708 H 0 0 0 0 0 0 -2.1259 4.0246 3.0634 C 0 0 0 0 0 0 -1.3855 2.7760 0.9476 C 0 0 0 0 0 0 -0.3134 2.5871 -0.1369 C 0 0 0 0 0 0 0.7502 2.1650 3.1330 C 0 0 0 0 0 0 1.9457 1.9005 3.2590 O 0 0 0 0 0 0 -0.2453 1.0927 3.4621 C 0 0 0 0 0 0 -0.2148 -0.1362 2.7703 C 0 0 0 0 0 0 -1.1164 -1.1623 3.1112 C 0 0 0 0 0 0 -2.0374 -0.9709 4.1600 C 0 0 0 0 0 0 -2.0595 0.2423 4.8865 C 0 0 0 0 0 0 -1.1476 1.2631 4.5335 C 0 0 0 0 0 0 -3.0131 0.4399 5.9971 N 0 3 0 0 0 0 -3.7084 -0.5109 6.3396 O 0 0 0 0 0 0 -3.0674 1.5477 6.5219 O 0 5 0 0 0 0 -0.2736 1.0405 7.3206 H 0 0 0 0 0 0 -0.4206 -0.5063 8.1419 H 0 0 0 0 0 0 -1.1900 0.9254 8.8204 H 0 0 0 0 0 0 1.8385 0.4958 8.5518 H 0 0 0 0 0 0 0.9436 0.2897 10.0327 H 0 0 0 0 0 0 2.4613 2.0189 11.1563 H 0 0 0 0 0 0 3.3342 2.3128 9.6542 H 0 0 0 0 0 0 2.5579 3.6469 10.5048 H 0 0 0 0 0 0 1.3895 2.7081 7.3380 H 0 0 0 0 0 0 0.3949 7.1003 6.7402 H 0 0 0 0 0 0 2.2155 4.3484 2.8761 H 0 0 0 0 0 0 0.9229 5.4414 2.4945 H 0 0 0 0 0 0 -2.5906 3.1163 3.4404 H 0 0 0 0 0 0 -1.8017 4.6213 3.9169 H 0 0 0 0 0 0 -2.9163 4.5857 2.5636 H 0 0 0 0 0 0 -2.2807 3.1758 0.4685 H 0 0 0 0 0 0 -1.6897 1.8063 1.3396 H 0 0 0 0 0 0 -0.6916 1.9615 -0.9459 H 0 0 0 0 0 0 0.5838 2.1049 0.2509 H 0 0 0 0 0 0 -0.0182 3.5424 -0.5717 H 0 0 0 0 0 0 0.5039 -0.2895 1.9767 H 0 0 0 0 0 0 -1.0962 -2.0998 2.5736 H 0 0 0 0 0 0 -2.7239 -1.7656 4.4155 H 0 0 0 0 0 0 -1.1316 2.1866 5.0967 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00962357 > 3_R_6_2_5_4 > 16_R_15_19_18_17 > 9.13523 > 5.55263e-05 > 1 > 3_R_6_2_5_4 > 16_R_15_19_18_17 > 3_R_6_2_5_4 > 16_R_15_19_18_17 > ZINC00962357-319 $$$$ ZINC00962358 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -7.9006 -0.9327 3.7824 C 0 0 0 0 0 0 -7.9400 0.3023 4.6945 C 0 0 0 0 0 0 -7.3091 0.0771 6.0831 C 0 0 2 0 0 0 -7.8990 -0.6817 6.6024 H 0 0 0 0 0 0 -7.3467 1.3545 6.9327 C 0 0 0 0 0 0 -5.9303 -0.3819 5.9564 N 0 0 0 0 0 0 -5.4595 -1.5943 6.2681 C 0 0 0 0 0 0 -6.1386 -2.4998 6.7486 O 0 0 0 0 0 0 -4.0184 -1.7455 5.9341 C 0 0 0 0 0 0 -3.2763 -2.8940 6.0157 C 0 0 0 0 0 0 -2.0020 -2.6397 5.5804 O 0 0 0 0 0 0 -2.0211 -1.3231 5.2413 C 0 0 0 0 0 0 -3.1949 -0.7271 5.4598 N 0 0 0 0 0 0 -0.7771 -0.6869 4.6929 C 0 0 0 0 0 0 -1.0877 0.1787 3.5364 N 0 0 0 0 0 0 -0.4224 1.5060 3.5784 C 0 0 2 0 0 0 0.4878 1.3709 4.1651 H 0 0 0 0 0 0 -1.2436 2.5594 4.3441 C 0 0 0 0 0 0 0.0924 2.0364 2.2179 C 0 0 0 0 0 0 1.0713 1.0907 1.5046 C 0 0 0 0 0 0 -1.8925 -0.2968 2.5489 C 0 0 0 0 0 0 -1.9328 -1.4895 2.2499 O 0 0 0 0 0 0 -2.8365 0.6465 1.8639 C 0 0 0 0 0 0 -2.8667 0.7249 0.4560 C 0 0 0 0 0 0 -3.7907 1.5726 -0.1850 C 0 0 0 0 0 0 -4.7017 2.3293 0.5791 C 0 0 0 0 0 0 -4.7059 2.2385 1.9903 C 0 0 0 0 0 0 -3.7740 1.3828 2.6186 C 0 0 0 0 0 0 -5.6649 3.0188 2.7979 N 0 3 0 0 0 0 -6.5272 3.6646 2.2117 O 0 0 0 0 0 0 -5.5509 2.9867 4.0200 O 0 5 0 0 0 0 -8.4340 -0.7445 2.8506 H 0 0 0 0 0 0 -6.8783 -1.2094 3.5232 H 0 0 0 0 0 0 -8.3664 -1.7925 4.2653 H 0 0 0 0 0 0 -8.9792 0.6079 4.8240 H 0 0 0 0 0 0 -7.4476 1.1326 4.1895 H 0 0 0 0 0 0 -6.7820 2.1634 6.4674 H 0 0 0 0 0 0 -8.3708 1.7030 7.0698 H 0 0 0 0 0 0 -6.9263 1.1801 7.9238 H 0 0 0 0 0 0 -5.2326 0.2423 5.5763 H 0 0 0 0 0 0 -3.5124 -3.9019 6.3251 H 0 0 0 0 0 0 -0.0866 -1.4716 4.3815 H 0 0 0 0 0 0 -0.3030 -0.1414 5.5082 H 0 0 0 0 0 0 -2.0425 2.9833 3.7391 H 0 0 0 0 0 0 -1.6868 2.1465 5.2514 H 0 0 0 0 0 0 -0.6096 3.3940 4.6454 H 0 0 0 0 0 0 0.6073 2.9829 2.3897 H 0 0 0 0 0 0 -0.7336 2.2846 1.5521 H 0 0 0 0 0 0 0.6021 0.1492 1.2194 H 0 0 0 0 0 0 1.9284 0.8580 2.1373 H 0 0 0 0 0 0 1.4530 1.5498 0.5922 H 0 0 0 0 0 0 -2.1800 0.1300 -0.1311 H 0 0 0 0 0 0 -3.8068 1.6359 -1.2639 H 0 0 0 0 0 0 -5.4084 2.9752 0.0775 H 0 0 0 0 0 0 -3.7806 1.2839 3.6950 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 41 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 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 20 51 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 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00962358 > 3_S_6_2_5_4 > 16_R_15_19_18_17 > 5.7932 > 6.57949e-05 > 1 > 3_S_6_2_5_4 > 16_R_15_19_18_17 > 3_S_6_2_5_4 > 16_R_15_19_18_17 > ZINC00962358-320 $$$$ ZINC00963409 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 -2.1149 5.7545 1.1769 C 0 0 0 0 0 0 -2.4668 4.7988 0.0261 C 0 0 0 0 0 0 -2.5753 3.3247 0.4605 C 0 0 1 0 0 0 -3.3601 3.2501 1.2171 H 0 0 0 0 0 0 -2.9550 2.4124 -0.7149 C 0 0 0 0 0 0 -1.3152 2.8890 1.0460 N 0 0 0 0 0 0 -1.1531 2.0348 2.0598 C 0 0 0 0 0 0 -2.0692 1.4249 2.6076 O 0 0 0 0 0 0 0.2702 1.9379 2.4770 C 0 0 0 0 0 0 0.7665 1.2737 3.5672 C 0 0 0 0 0 0 2.1215 1.4706 3.6348 O 0 0 0 0 0 0 2.3991 2.2640 2.5655 C 0 0 0 0 0 0 1.3335 2.5477 1.8148 N 0 0 0 0 0 0 3.8119 2.7113 2.3276 C 0 0 0 0 0 0 3.8642 4.1336 1.9271 N 0 0 0 0 0 0 4.7769 4.4019 0.7873 C 0 0 1 0 0 0 5.5567 3.6411 0.8508 H 0 0 0 0 0 0 4.0848 4.1907 -0.5736 C 0 0 0 0 0 0 5.5456 5.7440 0.8792 C 0 0 0 0 0 0 6.7330 5.8355 -0.0891 C 0 0 0 0 0 0 3.1567 5.0517 2.6388 C 0 0 0 0 0 0 2.9165 4.9114 3.8371 O 0 0 0 0 0 0 2.5753 6.2382 1.9273 C 0 0 0 0 0 0 1.7232 6.0643 0.8194 C 0 0 0 0 0 0 1.1401 7.1794 0.1924 C 0 0 0 0 0 0 1.3853 8.4843 0.6721 C 0 0 0 0 0 0 2.2328 8.6735 1.8024 C 0 0 0 0 0 0 2.8004 7.5379 2.4253 C 0 0 0 0 0 0 2.5405 10.0094 2.3586 N 0 3 0 0 0 0 2.6861 10.0998 3.5732 O 0 0 0 0 0 0 2.6733 10.9548 1.5883 O 0 5 0 0 0 0 0.6957 9.6437 -0.0308 C 0 0 0 0 0 0 -2.8526 5.6926 1.9776 H 0 0 0 0 0 0 -1.1392 5.5306 1.6089 H 0 0 0 0 0 0 -2.0884 6.7879 0.8307 H 0 0 0 0 0 0 -1.7228 4.9004 -0.7653 H 0 0 0 0 0 0 -3.4157 5.1130 -0.4110 H 0 0 0 0 0 0 -3.9070 2.7135 -1.1530 H 0 0 0 0 0 0 -2.2023 2.4375 -1.5034 H 0 0 0 0 0 0 -3.0616 1.3771 -0.3882 H 0 0 0 0 0 0 -0.4484 3.3035 0.7334 H 0 0 0 0 0 0 0.3029 0.6819 4.3431 H 0 0 0 0 0 0 4.3843 2.5736 3.2456 H 0 0 0 0 0 0 4.2415 2.0508 1.5748 H 0 0 0 0 0 0 3.4863 5.0506 -0.8687 H 0 0 0 0 0 0 4.8196 4.0353 -1.3638 H 0 0 0 0 0 0 3.4359 3.3140 -0.5656 H 0 0 0 0 0 0 4.8838 6.5859 0.6778 H 0 0 0 0 0 0 5.9225 5.8820 1.8941 H 0 0 0 0 0 0 6.4086 5.7974 -1.1291 H 0 0 0 0 0 0 7.2702 6.7745 0.0482 H 0 0 0 0 0 0 7.4435 5.0243 0.0728 H 0 0 0 0 0 0 1.5023 5.0691 0.4587 H 0 0 0 0 0 0 0.4864 7.0229 -0.6540 H 0 0 0 0 0 0 3.4253 7.6678 3.2983 H 0 0 0 0 0 0 1.4149 10.2161 -0.6178 H 0 0 0 0 0 0 -0.0847 9.2945 -0.7074 H 0 0 0 0 0 0 0.2261 10.3130 0.6909 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 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 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00963409 > 3_R_6_2_5_4 > 16_S_15_19_18_17 > 15.3124 > 6.89886e-05 > 1 > 3_R_6_2_5_4 > 16_S_15_19_18_17 > 3_R_6_2_5_4 > 16_S_15_19_18_17 > ZINC00963409-321 $$$$ ZINC00963410 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 3.6975 -1.8358 1.8510 C 0 0 0 0 0 0 2.6563 -0.7122 1.9665 C 0 0 0 0 0 0 1.2011 -1.2070 1.8691 C 0 0 2 0 0 0 1.0679 -1.6811 0.8937 H 0 0 0 0 0 0 0.2014 -0.0458 1.9783 C 0 0 0 0 0 0 0.9399 -2.1958 2.9067 N 0 0 0 0 0 0 0.0875 -3.2217 2.8350 C 0 0 0 0 0 0 -0.6383 -3.4523 1.8697 O 0 0 0 0 0 0 0.1132 -4.0573 4.0641 C 0 0 0 0 0 0 -0.6787 -5.1410 4.3359 C 0 0 0 0 0 0 -0.3544 -5.6354 5.5720 O 0 0 0 0 0 0 0.6341 -4.8127 6.0148 C 0 0 0 0 0 0 0.9698 -3.8585 5.1450 N 0 0 0 0 0 0 1.2449 -5.0647 7.3593 C 0 0 0 0 0 0 1.5129 -3.7806 8.0386 N 0 0 0 0 0 0 2.9500 -3.3930 8.0224 C 0 0 1 0 0 0 3.4311 -4.0179 7.2687 H 0 0 0 0 0 0 3.2324 -1.9670 7.5016 C 0 0 0 0 0 0 3.6590 -3.7236 9.3540 C 0 0 0 0 0 0 5.1902 -3.7106 9.2505 C 0 0 0 0 0 0 0.4372 -3.0434 8.4376 C 0 0 0 0 0 0 -0.7237 -3.4185 8.2770 O 0 0 0 0 0 0 0.6445 -1.7371 9.1431 C 0 0 0 0 0 0 0.2941 -0.5336 8.5017 C 0 0 0 0 0 0 0.4615 0.6949 9.1656 C 0 0 0 0 0 0 0.9660 0.7390 10.4839 C 0 0 0 0 0 0 1.3048 -0.4743 11.1509 C 0 0 0 0 0 0 1.1162 -1.6996 10.4706 C 0 0 0 0 0 0 1.8412 -0.5119 12.5296 N 0 3 0 0 0 0 1.5446 -1.4766 13.2274 O 0 0 0 0 0 0 2.5866 0.3881 12.9018 O 0 5 0 0 0 0 1.0952 2.0996 11.1520 C 0 0 0 0 0 0 3.6193 -2.5470 2.6737 H 0 0 0 0 0 0 3.5756 -2.3893 0.9194 H 0 0 0 0 0 0 4.7091 -1.4296 1.8647 H 0 0 0 0 0 0 2.8384 0.0160 1.1747 H 0 0 0 0 0 0 2.8066 -0.1781 2.9059 H 0 0 0 0 0 0 0.3732 0.6942 1.1961 H 0 0 0 0 0 0 -0.8248 -0.3998 1.8691 H 0 0 0 0 0 0 0.2781 0.4619 2.9402 H 0 0 0 0 0 0 1.4671 -2.1704 3.7690 H 0 0 0 0 0 0 -1.4647 -5.6361 3.7843 H 0 0 0 0 0 0 0.5479 -5.6604 7.9514 H 0 0 0 0 0 0 2.1310 -5.6866 7.2374 H 0 0 0 0 0 0 3.0741 -1.2027 8.2614 H 0 0 0 0 0 0 4.2689 -1.8708 7.1778 H 0 0 0 0 0 0 2.6098 -1.7286 6.6380 H 0 0 0 0 0 0 3.3698 -3.0232 10.1335 H 0 0 0 0 0 0 3.3463 -4.7106 9.6982 H 0 0 0 0 0 0 5.5680 -2.7193 8.9998 H 0 0 0 0 0 0 5.6434 -3.9996 10.1993 H 0 0 0 0 0 0 5.5445 -4.4082 8.4910 H 0 0 0 0 0 0 -0.1043 -0.5554 7.4963 H 0 0 0 0 0 0 0.1886 1.6075 8.6546 H 0 0 0 0 0 0 1.3361 -2.6260 10.9814 H 0 0 0 0 0 0 2.1441 2.3865 11.2343 H 0 0 0 0 0 0 0.5815 2.8751 10.5832 H 0 0 0 0 0 0 0.6594 2.0859 12.1516 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 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 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00963410 > 3_S_6_2_5_4 > 16_S_15_19_18_17 > 17.8077 > 6.2024e-05 > 1 > 3_S_6_2_5_4 > 16_S_15_19_18_17 > 3_S_6_2_5_4 > 16_S_15_19_18_17 > ZINC00963410-322 $$$$ ZINC00963411 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 -7.0235 0.3277 4.7913 C 0 0 0 0 0 0 -7.6122 -1.0024 5.2848 C 0 0 0 0 0 0 -7.0131 -1.4900 6.6180 C 0 0 1 0 0 0 -7.2344 -0.7441 7.3851 H 0 0 0 0 0 0 -7.6294 -2.8286 7.0533 C 0 0 0 0 0 0 -5.5660 -1.6086 6.4999 N 0 0 0 0 0 0 -4.6741 -1.5347 7.4919 C 0 0 0 0 0 0 -4.9657 -1.4273 8.6816 O 0 0 0 0 0 0 -3.2755 -1.5909 6.9913 C 0 0 0 0 0 0 -2.1281 -1.5721 7.7380 C 0 0 0 0 0 0 -1.0456 -1.6094 6.8969 O 0 0 0 0 0 0 -1.5839 -1.6558 5.6474 C 0 0 0 0 0 0 -2.9161 -1.6504 5.6487 N 0 0 0 0 0 0 -0.6582 -1.6266 4.4681 C 0 0 0 0 0 0 -0.9842 -0.4577 3.6292 N 0 0 0 0 0 0 -0.0098 0.6618 3.7054 C 0 0 2 0 0 0 0.9614 0.2022 3.8926 H 0 0 0 0 0 0 -0.2729 1.5935 4.9059 C 0 0 0 0 0 0 0.1840 1.4290 2.3732 C 0 0 0 0 0 0 1.4281 2.3280 2.3594 C 0 0 0 0 0 0 -2.1086 -0.5125 2.8678 C 0 0 0 0 0 0 -2.5298 -1.5630 2.3845 O 0 0 0 0 0 0 -2.9248 0.7338 2.6895 C 0 0 0 0 0 0 -3.3189 1.1449 1.4020 C 0 0 0 0 0 0 -4.1316 2.2818 1.2423 C 0 0 0 0 0 0 -4.5779 3.0142 2.3647 C 0 0 0 0 0 0 -4.2003 2.5976 3.6745 C 0 0 0 0 0 0 -3.3915 1.4470 3.8124 C 0 0 0 0 0 0 -4.6254 3.3072 4.9021 N 0 3 0 0 0 0 -4.7905 2.6373 5.9166 O 0 0 0 0 0 0 -4.7568 4.5260 4.8690 O 0 5 0 0 0 0 -5.4827 4.2121 2.1194 C 0 0 0 0 0 0 -7.5239 0.6616 3.8822 H 0 0 0 0 0 0 -7.1385 1.1108 5.5415 H 0 0 0 0 0 0 -5.9618 0.2362 4.5635 H 0 0 0 0 0 0 -7.4723 -1.7622 4.5143 H 0 0 0 0 0 0 -8.6908 -0.8869 5.4004 H 0 0 0 0 0 0 -7.2353 -3.1483 8.0189 H 0 0 0 0 0 0 -8.7116 -2.7463 7.1572 H 0 0 0 0 0 0 -7.4230 -3.6190 6.3310 H 0 0 0 0 0 0 -5.1462 -1.6880 5.5826 H 0 0 0 0 0 0 -1.9439 -1.5252 8.8016 H 0 0 0 0 0 0 -0.7688 -2.5584 3.9115 H 0 0 0 0 0 0 0.3676 -1.6134 4.8344 H 0 0 0 0 0 0 -1.0694 2.3084 4.7085 H 0 0 0 0 0 0 -0.5332 1.0368 5.8066 H 0 0 0 0 0 0 0.6159 2.1777 5.1453 H 0 0 0 0 0 0 -0.6829 2.0519 2.1534 H 0 0 0 0 0 0 0.2696 0.7173 1.5504 H 0 0 0 0 0 0 2.3350 1.7577 2.5625 H 0 0 0 0 0 0 1.3578 3.1249 3.0998 H 0 0 0 0 0 0 1.5497 2.8019 1.3849 H 0 0 0 0 0 0 -3.0018 0.5807 0.5355 H 0 0 0 0 0 0 -4.4228 2.5806 0.2451 H 0 0 0 0 0 0 -3.1306 1.1019 4.8036 H 0 0 0 0 0 0 -4.9465 5.1417 2.3136 H 0 0 0 0 0 0 -5.8376 4.2416 1.0889 H 0 0 0 0 0 0 -6.3604 4.1756 2.7656 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 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 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00963411 > 3_R_6_2_5_4 > 16_R_15_19_18_17 > 17.3586 > 0.000119337 > 1 > 3_R_6_2_5_4 > 16_R_15_19_18_17 > 3_R_6_2_5_4 > 16_R_15_19_18_17 > ZINC00963411-323 $$$$ ZINC00963412 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 2.4844 2.4377 8.8850 C 0 0 0 0 0 0 1.1054 2.8725 9.4029 C 0 0 0 0 0 0 0.8821 4.3976 9.3786 C 0 0 2 0 0 0 1.6121 4.8536 10.0514 H 0 0 0 0 0 0 -0.5146 4.7749 9.8904 C 0 0 0 0 0 0 1.0667 4.9230 8.0303 N 0 0 0 0 0 0 2.0318 5.7553 7.6247 C 0 0 0 0 0 0 2.8923 6.2307 8.3637 O 0 0 0 0 0 0 1.9818 6.0181 6.1619 C 0 0 0 0 0 0 2.9153 6.6981 5.4254 C 0 0 0 0 0 0 2.5410 6.6936 4.1076 O 0 0 0 0 0 0 1.3743 5.9955 4.0938 C 0 0 0 0 0 0 0.9728 5.5916 5.3010 N 0 0 0 0 0 0 0.6710 5.7739 2.7860 C 0 0 0 0 0 0 0.1674 4.3898 2.6681 N 0 0 0 0 0 0 -1.1923 4.2954 2.0798 C 0 0 2 0 0 0 -1.2773 5.1499 1.4060 H 0 0 0 0 0 0 -2.3005 4.4738 3.1368 C 0 0 0 0 0 0 -1.4137 3.0623 1.1679 C 0 0 0 0 0 0 -2.6796 3.1597 0.3054 C 0 0 0 0 0 0 0.9728 3.3517 3.0177 C 0 0 0 0 0 0 2.1947 3.3908 2.8796 O 0 0 0 0 0 0 0.3593 2.1544 3.6826 C 0 0 0 0 0 0 0.6796 0.8560 3.2436 C 0 0 0 0 0 0 0.1417 -0.2636 3.9036 C 0 0 0 0 0 0 -0.7109 -0.1062 5.0191 C 0 0 0 0 0 0 -1.0308 1.2040 5.4838 C 0 0 0 0 0 0 -0.4661 2.3131 4.8137 C 0 0 0 0 0 0 -1.9231 1.4651 6.6380 N 0 3 0 0 0 0 -1.7599 2.5130 7.2563 O 0 0 0 0 0 0 -2.8075 0.6600 6.9075 O 0 5 0 0 0 0 -1.2275 -1.3662 5.6977 C 0 0 0 0 0 0 2.6087 2.6714 7.8272 H 0 0 0 0 0 0 3.2848 2.9364 9.4327 H 0 0 0 0 0 0 2.6214 1.3625 9.0000 H 0 0 0 0 0 0 0.9870 2.5137 10.4262 H 0 0 0 0 0 0 0.3332 2.3709 8.8201 H 0 0 0 0 0 0 -0.6674 4.4185 10.9094 H 0 0 0 0 0 0 -0.6502 5.8570 9.8996 H 0 0 0 0 0 0 -1.3007 4.3453 9.2686 H 0 0 0 0 0 0 0.4426 4.6249 7.2935 H 0 0 0 0 0 0 3.8429 7.1871 5.6852 H 0 0 0 0 0 0 1.3698 5.9724 1.9727 H 0 0 0 0 0 0 -0.1287 6.5108 2.7149 H 0 0 0 0 0 0 -2.5065 3.5523 3.6782 H 0 0 0 0 0 0 -2.0463 5.2445 3.8658 H 0 0 0 0 0 0 -3.2379 4.7762 2.6694 H 0 0 0 0 0 0 -1.4775 2.1483 1.7582 H 0 0 0 0 0 0 -0.5571 2.9408 0.5026 H 0 0 0 0 0 0 -2.7628 2.2960 -0.3551 H 0 0 0 0 0 0 -2.6679 4.0522 -0.3209 H 0 0 0 0 0 0 -3.5820 3.1880 0.9163 H 0 0 0 0 0 0 1.3460 0.7202 2.4026 H 0 0 0 0 0 0 0.4013 -1.2518 3.5506 H 0 0 0 0 0 0 -0.6725 3.3109 5.1751 H 0 0 0 0 0 0 -2.2935 -1.4941 5.5066 H 0 0 0 0 0 0 -0.7158 -2.2568 5.3320 H 0 0 0 0 0 0 -1.0695 -1.3201 6.7757 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 3 5 1 0 0 0 3 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 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 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC00963412 > 3_S_6_2_5_4 > 16_R_15_19_18_17 > 14.0474 > 7.3e-05 > 1 > 3_S_6_2_5_4 > 16_R_15_19_18_17 > 3_S_6_2_5_4 > 16_R_15_19_18_17 > ZINC00963412-324 $$$$ ZINC00963446 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -3.3934 6.4304 -2.6857 C 0 0 0 0 0 0 -1.9347 6.7191 -2.2923 C 0 0 0 0 0 0 -1.8582 7.9861 -1.4265 C 0 0 0 0 0 0 -1.2731 5.5269 -1.5716 C 0 0 0 0 0 0 -1.0733 4.2865 -2.4616 C 0 0 0 0 0 0 -0.3568 3.2409 -1.7457 N 0 0 0 0 0 0 -0.9036 2.2956 -0.9776 C 0 0 0 0 0 0 -2.1126 2.1698 -0.7934 O 0 0 0 0 0 0 0.1201 1.4250 -0.3433 C 0 0 0 0 0 0 -0.1028 0.4271 0.5676 C 0 0 0 0 0 0 1.0997 -0.1056 0.9505 O 0 0 0 0 0 0 2.0224 0.6032 0.2442 C 0 0 0 0 0 0 1.4918 1.5131 -0.5693 N 0 0 0 0 0 0 3.4773 0.3238 0.4665 C 0 0 0 0 0 0 3.8380 0.3650 1.9002 N 0 0 0 0 0 0 4.6189 -0.8027 2.3452 C 0 0 0 0 0 0 6.1233 -0.5874 2.0911 C 0 0 0 0 0 0 7.0017 -1.8035 2.4482 C 0 0 0 0 0 0 8.4335 -1.6079 1.9274 C 0 0 0 0 0 0 7.0195 -2.0917 3.9589 C 0 0 0 0 0 0 3.3850 1.2787 2.8023 C 0 0 0 0 0 0 3.4045 1.0746 4.0167 O 0 0 0 0 0 0 2.9035 2.5991 2.3262 C 0 0 0 0 0 0 1.9491 3.4287 2.8503 C 0 0 0 0 0 0 1.8939 4.5758 2.0100 C 0 0 0 0 0 0 2.8388 4.3776 1.0445 C 0 0 0 0 0 0 3.4715 3.1864 1.2299 O 0 0 0 0 0 0 -3.9982 6.1786 -1.8136 H 0 0 0 0 0 0 -3.8503 7.2971 -3.1645 H 0 0 0 0 0 0 -3.4680 5.6027 -3.3906 H 0 0 0 0 0 0 -1.3731 6.9181 -3.2064 H 0 0 0 0 0 0 -0.8257 8.2385 -1.1827 H 0 0 0 0 0 0 -2.2885 8.8446 -1.9434 H 0 0 0 0 0 0 -2.3993 7.8595 -0.4879 H 0 0 0 0 0 0 -1.8634 5.2573 -0.6939 H 0 0 0 0 0 0 -0.2987 5.8393 -1.1929 H 0 0 0 0 0 0 -0.4994 4.5492 -3.3505 H 0 0 0 0 0 0 -2.0317 3.8992 -2.8115 H 0 0 0 0 0 0 0.6532 3.1962 -1.7870 H 0 0 0 0 0 0 -0.9999 0.0293 1.0197 H 0 0 0 0 0 0 3.7046 -0.6389 0.0097 H 0 0 0 0 0 0 4.0678 1.0638 -0.0737 H 0 0 0 0 0 0 4.4483 -1.0145 3.4014 H 0 0 0 0 0 0 4.2770 -1.7027 1.8331 H 0 0 0 0 0 0 6.2681 -0.3484 1.0366 H 0 0 0 0 0 0 6.4669 0.2873 2.6462 H 0 0 0 0 0 0 6.5919 -2.6803 1.9441 H 0 0 0 0 0 0 8.9101 -0.7422 2.3890 H 0 0 0 0 0 0 9.0535 -2.4795 2.1402 H 0 0 0 0 0 0 8.4462 -1.4573 0.8474 H 0 0 0 0 0 0 6.0307 -2.3527 4.3352 H 0 0 0 0 0 0 7.6771 -2.9300 4.1911 H 0 0 0 0 0 0 7.3730 -1.2290 4.5249 H 0 0 0 0 0 0 1.3604 3.2189 3.7318 H 0 0 0 0 0 0 1.2501 5.4383 2.1051 H 0 0 0 0 0 0 3.1775 4.9538 0.1954 H 0 0 0 0 0 0 1 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 37 1 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 9 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 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 14 42 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 20 53 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 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 M END > ZINC00963446 > 4.51396 > 5.81051e-05 > 1 > ZINC00963446-325 $$$$ ZINC00985035 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.0886 -4.7662 -6.7552 C 0 0 0 0 0 0 1.9112 -4.8798 -5.7809 C 0 0 0 0 0 0 1.8133 -3.7190 -4.9110 N 0 0 0 0 0 0 0.8819 -3.5057 -3.9246 C 0 0 0 0 0 0 1.0649 -2.3983 -3.2292 N 0 0 0 0 0 0 0.1456 -2.2479 -2.2927 C 0 0 0 0 0 0 -0.8818 -3.0324 -2.0193 N 0 0 0 0 0 0 -0.8936 -4.0858 -2.8134 C 0 0 0 0 0 0 -0.0734 -4.4088 -3.7954 N 0 0 0 0 0 0 -2.1836 -5.2500 -2.4874 S 0 0 0 0 0 0 -1.1359 -6.5747 -1.7975 C 0 0 1 0 0 0 -0.4345 -6.8730 -2.5778 H 0 0 0 0 0 0 -0.3106 -6.0293 -0.6186 C 0 0 0 0 0 0 0.8646 -5.6972 -0.7711 O 0 0 0 0 0 0 -1.0075 -5.7811 0.7165 C 0 0 0 0 0 0 -1.9028 -7.8402 -1.3879 C 0 0 0 0 0 0 -1.2822 -8.8201 -0.9795 O 0 0 0 0 0 0 -3.2422 -7.8046 -1.5281 N 0 0 0 0 0 0 -4.2214 -8.7900 -1.2274 C 0 0 0 0 0 0 -5.5102 -8.6010 -1.7717 C 0 0 0 0 0 0 -6.5419 -9.5226 -1.5076 C 0 0 0 0 0 0 -6.2957 -10.6407 -0.6894 C 0 0 0 0 0 0 -5.0174 -10.8328 -0.1333 C 0 0 0 0 0 0 -3.9843 -9.9122 -0.3962 C 0 0 0 0 0 0 0.3014 -1.1197 -1.5205 N 0 0 0 0 0 0 -0.4603 -0.7177 -0.3460 C 0 0 0 0 0 0 -0.3677 0.8000 -0.1383 C 0 0 0 0 0 0 0.0056 -1.4799 0.9042 C 0 0 0 0 0 0 3.1410 -5.6462 -7.3972 H 0 0 0 0 0 0 2.9882 -3.8938 -7.4018 H 0 0 0 0 0 0 4.0388 -4.6902 -6.2255 H 0 0 0 0 0 0 2.0170 -5.7734 -5.1637 H 0 0 0 0 0 0 0.9755 -4.9876 -6.3315 H 0 0 0 0 0 0 2.5377 -3.0206 -4.9524 H 0 0 0 0 0 0 -1.1490 -6.7212 1.2495 H 0 0 0 0 0 0 -0.4029 -5.1199 1.3369 H 0 0 0 0 0 0 -1.9791 -5.3129 0.5604 H 0 0 0 0 0 0 -3.5871 -6.9547 -1.9522 H 0 0 0 0 0 0 -5.7201 -7.7495 -2.4027 H 0 0 0 0 0 0 -7.5232 -9.3718 -1.9336 H 0 0 0 0 0 0 -7.0863 -11.3490 -0.4864 H 0 0 0 0 0 0 -4.8258 -11.6877 0.4988 H 0 0 0 0 0 0 -3.0211 -10.0887 0.0579 H 0 0 0 0 0 0 1.1096 -0.5720 -1.7680 H 0 0 0 0 0 0 -1.5071 -0.9682 -0.5282 H 0 0 0 0 0 0 0.6575 1.1202 0.0507 H 0 0 0 0 0 0 -0.7337 1.3412 -1.0117 H 0 0 0 0 0 0 -0.9726 1.1141 0.7132 H 0 0 0 0 0 0 1.0525 -1.2771 1.1324 H 0 0 0 0 0 0 -0.5849 -1.1994 1.7769 H 0 0 0 0 0 0 -0.1030 -2.5573 0.7730 H 0 0 0 0 0 0 1 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 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 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 11 12 1 0 0 0 11 13 1 0 0 0 11 16 1 0 0 0 13 14 2 0 0 0 13 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 24 1 0 0 0 23 42 1 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 26 28 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 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC00985035 > 11_S_10_16_13_12 > -234.519 > 7.86214e-05 > 1 > 11_S_10_16_13_12 > 11_S_10_16_13_12 > ZINC00985035-326 $$$$ ZINC00989131 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.3411 5.5498 5.8890 C 0 0 0 0 0 0 5.4361 4.7795 4.5695 C 0 0 0 0 0 0 4.3191 5.1058 3.7615 O 0 0 0 0 0 0 4.1547 4.4757 2.5903 C 0 0 0 0 0 0 4.9145 3.6253 2.1254 O 0 0 0 0 0 0 2.8823 4.9240 1.8682 C 0 0 0 0 0 0 2.3643 3.8734 0.8847 C 0 0 0 0 0 0 1.8650 2.6329 1.1427 C 0 0 0 0 0 0 1.4041 1.6898 0.0045 C 0 0 1 0 0 0 2.2263 0.4064 0.0063 C 0 0 0 0 0 0 3.6126 0.2623 -0.1863 C 0 0 0 0 0 0 4.1579 -1.0405 -0.1356 C 0 0 0 0 0 0 3.3277 -2.1638 0.1043 C 0 0 0 0 0 0 1.9370 -2.0048 0.2993 C 0 0 0 0 0 0 1.4195 -0.7005 0.2440 C 0 0 0 0 0 0 0.0997 -0.2773 0.4005 N 0 0 0 0 0 0 0.0131 1.0523 0.2784 C 0 0 0 0 0 0 -1.0257 1.7008 0.3756 O 0 0 0 0 0 0 1.4821 2.4199 -1.3617 C 0 0 0 0 0 0 1.9751 3.6831 -1.4612 C 0 0 0 0 0 0 2.4755 4.3659 -0.3888 O 0 0 0 0 0 0 2.0652 4.4537 -2.6066 N 0 0 0 0 0 0 0.8545 1.7816 -2.5745 C 0 0 0 0 0 0 0.3252 2.4173 -3.4926 O 0 0 0 0 0 0 0.9193 0.4401 -2.5797 O 0 0 0 0 0 0 0.3599 -0.2865 -3.6589 C 0 0 0 0 0 0 1.6439 2.1535 2.5496 C 0 0 0 0 0 0 1.7742 0.9843 2.9148 O 0 0 0 0 0 0 1.2803 3.1339 3.3963 O 0 0 0 0 0 0 1.0869 2.8454 4.7698 C 0 0 0 0 0 0 0.9423 4.1633 5.5346 C 0 0 0 0 0 0 4.4299 5.2910 6.4285 H 0 0 0 0 0 0 6.1891 5.3192 6.5337 H 0 0 0 0 0 0 5.3358 6.6259 5.7146 H 0 0 0 0 0 0 5.4546 3.7057 4.7633 H 0 0 0 0 0 0 6.3583 5.0349 4.0455 H 0 0 0 0 0 0 3.1215 5.8321 1.3155 H 0 0 0 0 0 0 2.1117 5.2028 2.5850 H 0 0 0 0 0 0 4.2418 1.1240 -0.3608 H 0 0 0 0 0 0 5.2202 -1.1790 -0.2762 H 0 0 0 0 0 0 3.7635 -3.1514 0.1436 H 0 0 0 0 0 0 1.3011 -2.8571 0.4875 H 0 0 0 0 0 0 -0.6713 -0.8918 0.6029 H 0 0 0 0 0 0 1.4995 4.1815 -3.4050 H 0 0 0 0 0 0 2.2457 5.4437 -2.5305 H 0 0 0 0 0 0 -0.7101 -0.0922 -3.7440 H 0 0 0 0 0 0 0.8399 -0.0156 -4.6001 H 0 0 0 0 0 0 0.5014 -1.3550 -3.4983 H 0 0 0 0 0 0 0.1961 2.2283 4.8942 H 0 0 0 0 0 0 1.9363 2.2823 5.1602 H 0 0 0 0 0 0 0.7912 3.9798 6.5982 H 0 0 0 0 0 0 1.8353 4.7791 5.4237 H 0 0 0 0 0 0 0.0901 4.7364 5.1686 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 21 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 19 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 17 1 0 0 0 16 43 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 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC00989131 > 9_S_17_8_19_10 > 11.8043 > 5.54996e-05 > 1 > 9_S_17_8_19_10 > 9_S_17_8_19_10 > ZINC00989131-327 $$$$ ZINC00989144 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.8505 -1.5545 -3.8789 C 0 0 0 0 0 0 0.3857 -1.9945 -3.9430 C 0 0 0 0 0 0 -0.2636 -1.5666 -2.7599 O 0 0 0 0 0 0 -1.5338 -1.9271 -2.5160 C 0 0 0 0 0 0 -2.1775 -2.6272 -3.3000 O 0 0 0 0 0 0 -2.0534 -1.4283 -1.1965 C 0 0 0 0 0 0 -3.3882 -1.2309 -1.0442 C 0 0 0 0 0 0 -3.9549 -0.8980 0.1581 O 0 0 0 0 0 0 -3.2125 -0.8605 1.3055 C 0 0 0 0 0 0 -1.8630 -1.0238 1.3037 C 0 0 0 0 0 0 -1.0790 -1.3293 0.0059 C 0 0 2 0 0 0 0.0290 -0.3085 -0.2222 C 0 0 0 0 0 0 -0.1048 1.0701 -0.4700 C 0 0 0 0 0 0 1.0716 1.8305 -0.6517 C 0 0 0 0 0 0 2.3459 1.2169 -0.5821 C 0 0 0 0 0 0 2.4667 -0.1681 -0.3314 C 0 0 0 0 0 0 1.2829 -0.9090 -0.1577 C 0 0 0 0 0 0 1.1230 -2.2819 0.0874 N 0 0 0 0 0 0 -0.1860 -2.5892 0.1560 C 0 0 0 0 0 0 -0.6465 -3.7243 0.2871 O 0 0 0 0 0 0 2.2169 -3.2449 0.1893 C 0 0 0 0 0 0 2.4592 -3.6965 1.6329 C 0 0 0 0 0 0 1.8194 -3.2624 2.5921 O 0 0 0 0 0 0 3.4432 -4.6006 1.7124 O 0 0 0 0 0 0 3.7877 -5.1292 2.9810 C 0 0 0 0 0 0 -1.0809 -1.0461 2.5857 C 0 0 0 0 0 0 0.0233 -0.5211 2.7322 O 0 0 0 0 0 0 -1.7095 -1.7131 3.5777 O 0 0 0 0 0 0 -1.0255 -1.9380 4.7986 C 0 0 0 0 0 0 -1.9176 -2.7652 5.7275 C 0 0 0 0 0 0 -4.0253 -0.6099 2.3967 N 0 0 0 0 0 0 -4.4670 -1.3137 -2.1145 C 0 0 0 0 0 0 2.3548 -2.0012 -3.0219 H 0 0 0 0 0 0 2.3867 -1.8539 -4.7792 H 0 0 0 0 0 0 1.9284 -0.4710 -3.7842 H 0 0 0 0 0 0 0.3231 -3.0800 -4.0346 H 0 0 0 0 0 0 -0.1073 -1.5592 -4.8133 H 0 0 0 0 0 0 -1.0794 1.5346 -0.5148 H 0 0 0 0 0 0 0.9977 2.8919 -0.8391 H 0 0 0 0 0 0 3.2350 1.8154 -0.7165 H 0 0 0 0 0 0 3.4405 -0.6302 -0.2728 H 0 0 0 0 0 0 1.9731 -4.1213 -0.4114 H 0 0 0 0 0 0 3.1364 -2.8265 -0.2153 H 0 0 0 0 0 0 4.1170 -4.3375 3.6554 H 0 0 0 0 0 0 2.9359 -5.6389 3.4332 H 0 0 0 0 0 0 4.5998 -5.8485 2.8768 H 0 0 0 0 0 0 -0.0905 -2.4671 4.6060 H 0 0 0 0 0 0 -0.7734 -0.9842 5.2644 H 0 0 0 0 0 0 -2.8500 -2.2443 5.9447 H 0 0 0 0 0 0 -2.1639 -3.7266 5.2761 H 0 0 0 0 0 0 -1.4135 -2.9599 6.6740 H 0 0 0 0 0 0 -5.0256 -0.6961 2.2885 H 0 0 0 0 0 0 -3.6777 -0.8431 3.3185 H 0 0 0 0 0 0 -4.6563 -2.3528 -2.3856 H 0 0 0 0 0 0 -5.4031 -0.8864 -1.7542 H 0 0 0 0 0 0 -4.1750 -0.7655 -3.0105 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 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 26 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 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 21 1 0 0 0 19 20 2 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 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 27 2 0 0 0 26 28 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 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC00989144 > 11_S_19_10_6_12 > 17.0214 > 9.7938e-05 > 1 > 11_S_19_10_6_12 > 11_S_19_10_6_12 > ZINC00989144-328 $$$$ ZINC00989150 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 1.8629 -3.8624 8.9121 C 0 0 0 0 0 0 1.6151 -2.3581 8.7442 C 0 0 0 0 0 0 2.0875 -1.9105 7.4808 O 0 0 0 0 0 0 1.2775 -1.9413 6.3941 C 0 0 0 0 0 0 0.1238 -2.3728 6.4387 O 0 0 0 0 0 0 1.9301 -1.4155 5.1487 C 0 0 0 0 0 0 3.2600 -1.5782 4.8999 C 0 0 0 0 0 0 3.8605 -1.0631 3.7802 O 0 0 0 0 0 0 3.2007 -0.1596 2.9871 C 0 0 0 0 0 0 1.8754 0.0833 3.1281 C 0 0 0 0 0 0 1.0133 -0.6966 4.1357 C 0 0 2 0 0 0 -0.0811 0.1562 4.7728 C 0 0 0 0 0 0 0.0731 1.2844 5.6012 C 0 0 0 0 0 0 -1.0924 1.9378 6.0592 C 0 0 0 0 0 0 -2.3756 1.4660 5.6901 C 0 0 0 0 0 0 -2.5147 0.3327 4.8582 C 0 0 0 0 0 0 -1.3415 -0.3052 4.4145 C 0 0 0 0 0 0 -1.2032 -1.4309 3.5867 N 0 0 0 0 0 0 0.1034 -1.7074 3.3969 C 0 0 0 0 0 0 0.5523 -2.6368 2.7222 O 0 0 0 0 0 0 -2.3241 -2.1547 2.9934 C 0 0 0 0 0 0 -2.7830 -1.4881 1.7109 C 0 0 0 0 0 0 -2.9175 -2.1191 0.5347 C 0 0 0 0 0 0 1.1979 1.1309 2.3163 C 0 0 0 0 0 0 0.1331 0.9511 1.7239 O 0 0 0 0 0 0 1.8823 2.3067 2.3289 O 0 0 0 0 0 0 1.4320 3.5142 1.7069 C 0 0 0 0 0 0 0.1068 4.0063 2.3267 C 0 0 0 0 0 0 1.3317 3.3608 0.1750 C 0 0 0 0 0 0 2.5407 4.5283 2.0330 C 0 0 0 0 0 0 4.1548 0.4767 1.9877 C 0 0 0 0 0 0 4.1874 -2.2513 5.6749 N 0 0 0 0 0 0 1.3178 -4.4370 8.1623 H 0 0 0 0 0 0 2.9219 -4.1014 8.8164 H 0 0 0 0 0 0 1.5304 -4.2010 9.8933 H 0 0 0 0 0 0 2.1525 -1.8121 9.5196 H 0 0 0 0 0 0 0.5579 -2.1218 8.8768 H 0 0 0 0 0 0 1.0547 1.6441 5.8741 H 0 0 0 0 0 0 -1.0044 2.8066 6.6951 H 0 0 0 0 0 0 -3.2576 1.9773 6.0472 H 0 0 0 0 0 0 -3.4929 -0.0261 4.5741 H 0 0 0 0 0 0 -2.0411 -3.1910 2.7993 H 0 0 0 0 0 0 -3.1532 -2.1914 3.6995 H 0 0 0 0 0 0 -3.0109 -0.4331 1.7753 H 0 0 0 0 0 0 -2.6955 -3.1717 0.4330 H 0 0 0 0 0 0 -3.2484 -1.5884 -0.3460 H 0 0 0 0 0 0 0.1798 4.0777 3.4124 H 0 0 0 0 0 0 -0.7259 3.3404 2.0999 H 0 0 0 0 0 0 -0.1632 4.9921 1.9477 H 0 0 0 0 0 0 1.1193 4.3175 -0.3027 H 0 0 0 0 0 0 2.2627 2.9808 -0.2463 H 0 0 0 0 0 0 0.5354 2.6770 -0.1189 H 0 0 0 0 0 0 2.6607 4.6519 3.1100 H 0 0 0 0 0 0 3.5027 4.2061 1.6326 H 0 0 0 0 0 0 2.3208 5.5097 1.6116 H 0 0 0 0 0 0 4.4292 1.4820 2.3078 H 0 0 0 0 0 0 5.0686 -0.1119 1.9032 H 0 0 0 0 0 0 3.7042 0.5344 0.9965 H 0 0 0 0 0 0 5.1662 -2.2610 5.4270 H 0 0 0 0 0 0 3.9575 -2.5530 6.6129 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 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 24 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 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 21 1 0 0 0 19 20 2 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 45 1 0 0 0 23 46 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 29 1 0 0 0 27 30 1 0 0 0 28 47 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 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC00989150 > 11_S_19_10_6_12 > 38.8386 > 0.000170221 > 1 > 11_S_19_10_6_12 > 11_S_19_10_6_12 > ZINC00989150-329 $$$$ ZINC00989151 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -4.5539 -5.9095 0.4593 C 0 0 0 0 0 0 -3.2618 -6.7376 0.4706 C 0 0 0 0 0 0 -2.1880 -5.9810 1.0134 O 0 0 0 0 0 0 -1.4756 -5.1410 0.2243 C 0 0 0 0 0 0 -1.6528 -5.0658 -0.9931 O 0 0 0 0 0 0 -0.4872 -4.3009 0.9863 C 0 0 0 0 0 0 0.1598 -4.7796 2.0839 C 0 0 0 0 0 0 0.9976 -4.0022 2.8358 O 0 0 0 0 0 0 1.0605 -2.6471 2.6446 C 0 0 0 0 0 0 0.4762 -2.0335 1.5860 C 0 0 0 0 0 0 -0.3341 -2.8281 0.5332 C 0 0 1 0 0 0 0.3237 -2.7597 -0.8370 C 0 0 0 0 0 0 1.6113 -3.1966 -1.1996 C 0 0 0 0 0 0 2.0132 -3.0399 -2.5446 C 0 0 0 0 0 0 1.1381 -2.4631 -3.4967 C 0 0 0 0 0 0 -0.1524 -2.0302 -3.1193 C 0 0 0 0 0 0 -0.5309 -2.1875 -1.7729 C 0 0 0 0 0 0 -1.7372 -1.8355 -1.1456 N 0 0 0 0 0 0 -1.6888 -2.1636 0.1612 C 0 0 0 0 0 0 -2.5901 -1.9856 0.9825 O 0 0 0 0 0 0 -2.8884 -1.2644 -1.8378 C 0 0 0 0 0 0 -3.7478 -2.3573 -2.4433 C 0 0 0 0 0 0 -5.0625 -2.5010 -2.2181 C 0 0 0 0 0 0 0.4612 -0.5371 1.5308 C 0 0 0 0 0 0 0.3368 0.1827 2.5228 O 0 0 0 0 0 0 0.5604 -0.0605 0.2623 O 0 0 0 0 0 0 0.4820 1.3209 -0.1038 C 0 0 0 0 0 0 1.6417 2.1372 0.5033 C 0 0 0 0 0 0 0.6339 1.3058 -1.6337 C 0 0 0 0 0 0 -0.8957 1.9183 0.2511 C 0 0 0 0 0 0 1.8710 -1.9977 3.7567 C 0 0 0 0 0 0 0.1144 -6.0646 2.5943 N 0 0 0 0 0 0 -4.8106 -5.5688 1.4625 H 0 0 0 0 0 0 -4.4538 -5.0290 -0.1769 H 0 0 0 0 0 0 -5.3889 -6.4985 0.0805 H 0 0 0 0 0 0 -3.0227 -7.0977 -0.5314 H 0 0 0 0 0 0 -3.4024 -7.6219 1.0922 H 0 0 0 0 0 0 2.2722 -3.6432 -0.4705 H 0 0 0 0 0 0 2.9958 -3.3690 -2.8504 H 0 0 0 0 0 0 1.4592 -2.3561 -4.5226 H 0 0 0 0 0 0 -0.8207 -1.5938 -3.8467 H 0 0 0 0 0 0 -3.4789 -0.6596 -1.1471 H 0 0 0 0 0 0 -2.5517 -0.5902 -2.6247 H 0 0 0 0 0 0 -3.2422 -3.0555 -3.0967 H 0 0 0 0 0 0 -5.5993 -1.8245 -1.5686 H 0 0 0 0 0 0 -5.6208 -3.3024 -2.6797 H 0 0 0 0 0 0 2.6066 1.6865 0.2694 H 0 0 0 0 0 0 1.6506 3.1558 0.1149 H 0 0 0 0 0 0 1.5685 2.2133 1.5881 H 0 0 0 0 0 0 -0.1753 0.7493 -2.1066 H 0 0 0 0 0 0 0.6225 2.3145 -2.0473 H 0 0 0 0 0 0 1.5705 0.8346 -1.9347 H 0 0 0 0 0 0 -1.0492 1.9866 1.3280 H 0 0 0 0 0 0 -1.0023 2.9266 -0.1492 H 0 0 0 0 0 0 -1.7062 1.3133 -0.1566 H 0 0 0 0 0 0 1.2141 -1.4646 4.4446 H 0 0 0 0 0 0 2.4161 -2.7497 4.3276 H 0 0 0 0 0 0 2.5986 -1.2934 3.3527 H 0 0 0 0 0 0 -0.6614 -6.6606 2.3341 H 0 0 0 0 0 0 0.4924 -6.2385 3.5146 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 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 24 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 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 21 1 0 0 0 19 20 2 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 45 1 0 0 0 23 46 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 29 1 0 0 0 27 30 1 0 0 0 28 47 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 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC00989151 > 11_R_19_10_6_12 > 40.7177 > 5.2533e-05 > 1 > 11_R_19_10_6_12 > 11_R_19_10_6_12 > ZINC00989151-330 $$$$ ZINC00994214 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.4508 -0.6711 -0.1316 C 0 0 0 0 0 0 -5.0516 -0.5926 -0.3615 O 0 0 0 0 0 0 -4.2826 0.1202 0.5324 C 0 0 0 0 0 0 -4.7924 0.7720 1.6773 C 0 0 0 0 0 0 -3.9259 1.4753 2.5327 C 0 0 0 0 0 0 -2.5401 1.5526 2.2709 C 0 0 0 0 0 0 -2.0119 0.8935 1.1244 C 0 0 0 0 0 0 -2.9011 0.1876 0.2729 C 0 0 0 0 0 0 -0.6520 0.9380 0.8894 O 0 0 0 0 0 0 -0.1457 0.4527 -0.3448 C 0 0 0 0 0 0 -1.7296 2.3297 3.2353 C 0 0 0 0 0 0 -0.5357 2.7458 3.0039 N 0 0 0 0 0 0 0.0847 3.4445 3.9856 N 0 0 0 0 0 0 1.3185 3.9571 3.8792 C 0 0 0 0 0 0 2.0237 3.8620 2.8726 O 0 0 0 0 0 0 1.8513 4.7050 5.1032 C 0 0 0 0 0 0 3.2017 5.1996 4.8941 N 0 0 0 0 0 0 3.9860 5.9038 5.7285 C 0 0 0 0 0 0 3.5439 6.2749 7.0149 C 0 0 0 0 0 0 4.3838 7.0217 7.8598 C 0 0 0 0 0 0 5.6687 7.3996 7.4275 C 0 0 0 0 0 0 6.1382 7.0289 6.1439 C 0 0 0 0 0 0 5.2751 6.2823 5.3013 C 0 0 0 0 0 0 7.4465 7.4403 5.7213 N 0 0 0 0 0 0 8.1392 8.5646 6.3465 C 0 0 0 0 0 0 9.3480 8.8638 5.4541 C 0 0 0 0 0 0 9.5502 7.5930 4.6327 C 0 0 0 0 0 0 8.2375 6.8484 4.8024 C 0 0 0 0 0 0 8.0006 5.8269 4.1611 O 0 0 0 0 0 0 -6.9127 -1.2596 -0.9242 H 0 0 0 0 0 0 -6.6720 -1.1639 0.8160 H 0 0 0 0 0 0 -6.9129 0.3170 -0.1430 H 0 0 0 0 0 0 -5.8432 0.7489 1.9219 H 0 0 0 0 0 0 -4.3436 1.9682 3.3984 H 0 0 0 0 0 0 -2.5431 -0.3309 -0.6024 H 0 0 0 0 0 0 -0.2719 -0.6271 -0.4301 H 0 0 0 0 0 0 0.9223 0.6638 -0.3988 H 0 0 0 0 0 0 -0.6213 0.9441 -1.1946 H 0 0 0 0 0 0 -2.1989 2.5660 4.1914 H 0 0 0 0 0 0 -0.4310 3.5657 4.8416 H 0 0 0 0 0 0 1.1884 5.5429 5.3224 H 0 0 0 0 0 0 1.8418 4.0329 5.9621 H 0 0 0 0 0 0 3.5524 4.9379 3.9751 H 0 0 0 0 0 0 2.5618 5.9956 7.3643 H 0 0 0 0 0 0 4.0401 7.3050 8.8436 H 0 0 0 0 0 0 6.2864 7.9690 8.1055 H 0 0 0 0 0 0 5.5888 6.0006 4.3072 H 0 0 0 0 0 0 7.4878 9.4346 6.4417 H 0 0 0 0 0 0 8.4701 8.2717 7.3441 H 0 0 0 0 0 0 9.1266 9.7007 4.7900 H 0 0 0 0 0 0 10.2320 9.1270 6.0360 H 0 0 0 0 0 0 9.7526 7.8019 3.5820 H 0 0 0 0 0 0 10.3589 6.9799 5.0310 H 0 0 0 0 0 0 1 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 2 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 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 43 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 46 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 M END > ZINC00994214 > 46.534 > 7.94404e-05 > 1 > ZINC00994214-331 $$$$ ZINC00994670 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -3.4988 -2.3092 7.3834 C 0 0 0 0 0 0 -3.8922 -2.0838 5.9158 C 0 0 0 0 0 0 -2.9985 -1.0515 5.2041 C 0 0 1 0 0 0 -1.9670 -1.3904 5.3021 H 0 0 0 0 0 0 -3.3606 -0.9622 3.7078 C 0 0 0 0 0 0 -3.0882 -1.9025 2.9631 O 0 0 0 0 0 0 -3.9479 0.1808 3.3178 N 0 0 0 0 0 0 -4.3515 0.5937 2.0855 C 0 0 0 0 0 0 -4.6835 1.8898 1.7354 C 0 0 0 0 0 0 -5.1391 2.0223 0.3702 C 0 0 0 0 0 0 -5.0694 0.8285 -0.3182 C 0 0 0 0 0 0 -4.5258 -0.4705 0.7099 S 0 0 0 0 0 0 -5.3707 0.5129 -1.7236 C 0 0 0 0 0 0 -5.6126 1.3809 -2.5639 O 0 0 0 0 0 0 -5.3554 -0.8048 -1.9966 O 0 0 0 0 0 0 -5.6266 -1.2497 -3.3136 C 0 0 0 0 0 0 -5.5400 -2.7777 -3.3537 C 0 0 0 0 0 0 -5.6511 3.3007 -0.2503 C 0 0 0 0 0 0 -4.5869 3.0135 2.7244 C 0 0 0 0 0 0 -4.9304 2.9142 3.8974 O 0 0 0 0 0 0 -4.0075 4.1200 2.2762 N 0 0 0 0 0 0 -3.1952 0.2128 5.8505 O 0 0 0 0 0 0 -2.2530 1.2154 5.7249 C 0 0 0 0 0 0 -2.5528 2.4393 6.3554 C 0 0 0 0 0 0 -1.6679 3.5314 6.2744 C 0 0 0 0 0 0 -0.4648 3.4089 5.5554 C 0 0 0 0 0 0 -0.1530 2.1938 4.9179 C 0 0 0 0 0 0 -1.0395 1.1020 4.9997 C 0 0 0 0 0 0 -2.4713 -2.6644 7.4661 H 0 0 0 0 0 0 -3.5807 -1.3868 7.9594 H 0 0 0 0 0 0 -4.1467 -3.0509 7.8507 H 0 0 0 0 0 0 -4.9336 -1.7634 5.8632 H 0 0 0 0 0 0 -3.8402 -3.0369 5.3866 H 0 0 0 0 0 0 -4.0646 0.8522 4.0702 H 0 0 0 0 0 0 -6.6208 -0.9199 -3.6186 H 0 0 0 0 0 0 -4.9071 -0.8130 -4.0078 H 0 0 0 0 0 0 -5.7437 -3.1524 -4.3567 H 0 0 0 0 0 0 -4.5470 -3.1210 -3.0625 H 0 0 0 0 0 0 -6.2633 -3.2286 -2.6738 H 0 0 0 0 0 0 -4.8870 3.7782 -0.8638 H 0 0 0 0 0 0 -6.5143 3.1162 -0.8902 H 0 0 0 0 0 0 -5.9908 4.0223 0.4916 H 0 0 0 0 0 0 -3.6677 4.1527 1.3295 H 0 0 0 0 0 0 -3.8699 4.8779 2.9242 H 0 0 0 0 0 0 -3.4799 2.5419 6.9008 H 0 0 0 0 0 0 -1.9156 4.4615 6.7646 H 0 0 0 0 0 0 0.2174 4.2447 5.4935 H 0 0 0 0 0 0 0.7690 2.0968 4.3632 H 0 0 0 0 0 0 -0.7627 0.1937 4.4873 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 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 9 19 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 14 2 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 37 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 18 42 1 0 0 0 19 20 2 0 0 0 19 21 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 28 49 1 0 0 0 M END > ZINC00994670 > 3_S_22_5_2_4 > -0.959412 > 6.9854e-05 > 1 > 3_S_22_5_2_4 > 3_S_22_5_2_4 > ZINC00994670-332 $$$$ ZINC00994671 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -5.4660 2.4745 1.6677 C 0 0 0 0 0 0 -4.0173 2.9332 1.4432 C 0 0 0 0 0 0 -3.0524 1.7665 1.1631 C 0 0 2 0 0 0 -3.1343 1.0683 1.9962 H 0 0 0 0 0 0 -1.5996 2.2756 1.0719 C 0 0 0 0 0 0 -1.0323 2.6693 2.0898 O 0 0 0 0 0 0 -1.0421 2.2306 -0.1491 N 0 0 0 0 0 0 0.2119 2.5593 -0.5629 C 0 0 0 0 0 0 0.7796 2.2143 -1.7759 C 0 0 0 0 0 0 2.1054 2.7563 -1.9698 C 0 0 0 0 0 0 2.5528 3.4427 -0.8596 C 0 0 0 0 0 0 1.3377 3.4977 0.3895 S 0 0 0 0 0 0 3.8429 4.0985 -0.5932 C 0 0 0 0 0 0 4.8142 3.9866 -1.3429 O 0 0 0 0 0 0 3.8560 4.8248 0.5397 O 0 0 0 0 0 0 5.0368 5.5084 0.9191 C 0 0 0 0 0 0 4.7868 6.2463 2.2371 C 0 0 0 0 0 0 2.9203 2.6166 -3.2339 C 0 0 0 0 0 0 0.0375 1.3750 -2.7734 C 0 0 0 0 0 0 -1.1555 1.5143 -3.0207 O 0 0 0 0 0 0 0.7349 0.3866 -3.3189 N 0 0 0 0 0 0 -3.4549 1.1559 -0.0699 O 0 0 0 0 0 0 -3.0649 -0.1350 -0.3699 C 0 0 0 0 0 0 -2.2844 -0.9639 0.4758 C 0 0 0 0 0 0 -1.9248 -2.2630 0.0664 C 0 0 0 0 0 0 -2.3370 -2.7502 -1.1878 C 0 0 0 0 0 0 -3.1090 -1.9338 -2.0344 C 0 0 0 0 0 0 -3.4679 -0.6357 -1.6238 C 0 0 0 0 0 0 -5.8570 1.9600 0.7892 H 0 0 0 0 0 0 -5.5364 1.7908 2.5141 H 0 0 0 0 0 0 -6.1167 3.3251 1.8711 H 0 0 0 0 0 0 -3.6804 3.4809 2.3250 H 0 0 0 0 0 0 -3.9842 3.6418 0.6144 H 0 0 0 0 0 0 -1.6570 1.8472 -0.8600 H 0 0 0 0 0 0 5.8559 4.7971 1.0348 H 0 0 0 0 0 0 5.3223 6.2156 0.1389 H 0 0 0 0 0 0 4.5122 5.5495 3.0294 H 0 0 0 0 0 0 5.6795 6.7835 2.5573 H 0 0 0 0 0 0 3.9787 6.9707 2.1327 H 0 0 0 0 0 0 3.4437 3.5418 -3.4759 H 0 0 0 0 0 0 3.6718 1.8328 -3.1373 H 0 0 0 0 0 0 2.3082 2.3943 -4.1072 H 0 0 0 0 0 0 1.6934 0.2470 -3.0457 H 0 0 0 0 0 0 0.2585 -0.2366 -3.9498 H 0 0 0 0 0 0 -1.9379 -0.6301 1.4415 H 0 0 0 0 0 0 -1.3302 -2.8864 0.7184 H 0 0 0 0 0 0 -2.0620 -3.7477 -1.4993 H 0 0 0 0 0 0 -3.4275 -2.2996 -2.9995 H 0 0 0 0 0 0 -4.0529 -0.0095 -2.2819 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 22 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 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 9 19 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 14 2 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 37 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 18 42 1 0 0 0 19 20 2 0 0 0 19 21 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 28 49 1 0 0 0 M END > ZINC00994671 > 3_R_22_5_2_4 > -0.958971 > 9.5211e-05 > 1 > 3_R_22_5_2_4 > 3_R_22_5_2_4 > ZINC00994671-333 $$$$ ZINC00996324 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.0326 5.4892 4.3951 C 0 0 0 0 0 0 -0.3688 5.5596 2.9436 C 0 0 0 0 0 0 0.0937 6.5561 2.1142 C 0 0 0 0 0 0 -0.5505 6.4139 0.5068 S 0 0 0 0 0 0 -1.4563 4.9966 0.9410 C 0 0 0 0 0 0 -1.2546 4.6399 2.2619 C 0 0 0 0 0 0 -1.8772 3.4353 2.8376 C 0 0 0 0 0 0 -2.8467 2.8532 2.3434 O 0 0 0 0 0 0 -1.2539 2.9801 3.9449 O 0 0 0 0 0 0 -1.6159 1.7416 4.5418 C 0 0 0 0 0 0 -0.3623 1.1929 5.2319 C 0 0 0 0 0 0 -2.7681 1.9480 5.5370 C 0 0 0 0 0 0 -2.2390 4.3929 -0.0402 N 0 0 0 0 0 0 -1.5611 3.4516 -1.3078 S 0 0 0 0 0 0 -0.6752 4.3489 -2.0636 O 0 0 0 0 0 0 -2.7037 2.7766 -1.9386 O 0 0 0 0 0 0 -0.5833 2.2535 -0.4055 C 0 0 0 0 0 0 0.7739 2.5144 -0.1401 C 0 0 0 0 0 0 1.5226 1.6006 0.6285 C 0 0 0 0 0 0 0.9136 0.4359 1.1469 C 0 0 0 0 0 0 -0.4499 0.1778 0.8604 C 0 0 0 0 0 0 -1.1969 1.0872 0.0866 C 0 0 0 0 0 0 1.7241 -0.4522 1.9026 N 0 0 0 0 0 0 1.3444 -1.3160 2.8593 C 0 0 0 0 0 0 0.1949 -1.4316 3.2766 O 0 0 0 0 0 0 2.4506 -2.1630 3.4724 C 0 0 0 0 0 0 1.0283 7.6764 2.4392 C 0 0 0 0 0 0 0.7345 4.6736 4.5706 H 0 0 0 0 0 0 0.5102 6.4048 4.7417 H 0 0 0 0 0 0 -0.8322 5.3302 5.0398 H 0 0 0 0 0 0 -1.9190 1.0291 3.7720 H 0 0 0 0 0 0 0.4540 1.0828 4.5183 H 0 0 0 0 0 0 -0.0219 1.8538 6.0291 H 0 0 0 0 0 0 -0.5530 0.2101 5.6639 H 0 0 0 0 0 0 -3.6610 2.3210 5.0346 H 0 0 0 0 0 0 -3.0359 1.0087 6.0215 H 0 0 0 0 0 0 -2.4989 2.6622 6.3154 H 0 0 0 0 0 0 -3.0450 3.9117 0.3335 H 0 0 0 0 0 0 1.2244 3.4209 -0.5188 H 0 0 0 0 0 0 2.5628 1.8142 0.8273 H 0 0 0 0 0 0 -0.9410 -0.7135 1.2237 H 0 0 0 0 0 0 -2.2421 0.9052 -0.1187 H 0 0 0 0 0 0 2.7155 -0.3967 1.7326 H 0 0 0 0 0 0 3.1761 -1.5326 3.9863 H 0 0 0 0 0 0 2.0339 -2.8619 4.1985 H 0 0 0 0 0 0 2.9639 -2.7405 2.7036 H 0 0 0 0 0 0 1.9571 7.2982 2.8665 H 0 0 0 0 0 0 1.2837 8.2489 1.5469 H 0 0 0 0 0 0 0.5766 8.3630 3.1554 H 0 0 0 0 0 0 1 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 6 2 0 0 0 5 13 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 12 1 0 0 0 10 31 1 0 0 0 11 32 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 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 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 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 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 44 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 27 49 1 0 0 0 M END > ZINC00996324 > -7.17255 > 0.000108064 > 1 > ZINC00996324-334 $$$$ ZINC00998604 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -3.6515 -1.2138 1.7327 C 0 0 0 0 0 0 -2.6038 -0.1212 1.5144 C 0 0 0 0 0 0 -1.4283 -0.7306 1.0030 O 0 0 0 0 0 0 -0.3188 0.0581 0.7770 C 0 0 0 0 0 0 -0.3089 1.4646 0.9326 C 0 0 0 0 0 0 0.8598 2.2113 0.6781 C 0 0 0 0 0 0 2.0436 1.5420 0.2943 C 0 0 0 0 0 0 2.0547 0.1360 0.1314 C 0 0 0 0 0 0 0.8671 -0.5915 0.3649 C 0 0 0 0 0 0 0.8845 -1.9544 0.2168 O 0 0 0 0 0 0 0.3644 -2.3928 -1.0263 C 0 0 0 0 0 0 0.4816 -3.9162 -1.0898 C 0 0 0 0 0 0 3.1661 -0.5833 -0.2575 O 0 0 0 0 0 0 4.4132 0.0857 -0.3603 C 0 0 0 0 0 0 5.4827 -0.9496 -0.7113 C 0 0 0 0 0 0 0.8383 3.7000 0.8585 C 0 0 0 0 0 0 0.1228 4.2146 1.7139 O 0 0 0 0 0 0 1.5778 4.3801 -0.0343 N 0 0 0 0 0 0 1.7748 5.7684 -0.1525 C 0 0 0 0 0 0 1.6544 6.5992 0.9196 C 0 0 0 0 0 0 1.8982 8.0311 0.8230 C 0 0 0 0 0 0 1.8040 8.7943 1.7850 O 0 0 0 0 0 0 2.2746 8.4809 -0.4576 N 0 0 0 0 0 0 2.4417 7.6411 -1.5716 C 0 0 0 0 0 0 2.8280 8.0847 -2.6563 O 0 0 0 0 0 0 2.1577 6.2649 -1.4005 N 0 0 0 0 0 0 2.2989 5.4647 -2.5999 C 0 0 0 0 0 0 2.5625 9.8894 -0.6418 C 0 0 0 0 0 0 -3.8837 -1.7235 0.7975 H 0 0 0 0 0 0 -3.2917 -1.9609 2.4405 H 0 0 0 0 0 0 -4.5772 -0.7951 2.1273 H 0 0 0 0 0 0 -2.3939 0.3807 2.4603 H 0 0 0 0 0 0 -2.9873 0.6184 0.8099 H 0 0 0 0 0 0 -1.1936 1.9985 1.2469 H 0 0 0 0 0 0 2.9427 2.1168 0.1381 H 0 0 0 0 0 0 -0.6795 -2.0950 -1.1344 H 0 0 0 0 0 0 0.9235 -1.9406 -1.8472 H 0 0 0 0 0 0 0.0955 -4.2995 -2.0340 H 0 0 0 0 0 0 1.5217 -4.2294 -0.9979 H 0 0 0 0 0 0 -0.0816 -4.3819 -0.2809 H 0 0 0 0 0 0 4.3731 0.8486 -1.1390 H 0 0 0 0 0 0 4.6667 0.5694 0.5844 H 0 0 0 0 0 0 6.4645 -0.4849 -0.8016 H 0 0 0 0 0 0 5.5447 -1.7198 0.0579 H 0 0 0 0 0 0 5.2541 -1.4410 -1.6572 H 0 0 0 0 0 0 1.9966 3.8181 -0.7562 H 0 0 0 0 0 0 1.3881 6.2302 1.8978 H 0 0 0 0 0 0 1.7550 5.9631 -3.4059 H 0 0 0 0 0 0 3.3661 5.4013 -2.8203 H 0 0 0 0 0 0 1.8680 4.4773 -2.4530 H 0 0 0 0 0 0 2.0966 10.4819 0.1462 H 0 0 0 0 0 0 3.6479 9.9950 -0.6253 H 0 0 0 0 0 0 2.1456 10.2052 -1.6000 H 0 0 0 0 0 0 1 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 16 1 0 0 0 7 8 2 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 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 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 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 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC00998604 > 2.90591 > 8.52174e-05 > 1 > ZINC00998604-335 $$$$ ZINC01001901 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.3935 -0.5398 -0.1933 C 0 0 0 0 0 0 -0.0759 0.1920 -0.3037 C 0 0 0 0 0 0 0.0978 1.6312 -0.2511 C 0 0 0 0 0 0 1.4296 2.0202 -0.3049 C 0 0 0 0 0 0 2.4627 0.6242 -0.5104 S 0 0 0 0 0 0 1.1188 -0.4769 -0.4586 C 0 0 0 0 0 0 1.4466 -1.9137 -0.6299 C 0 0 0 0 0 0 0.6591 -2.6989 -1.1435 O 0 0 0 0 0 0 2.6098 -2.3445 -0.1547 N 0 0 0 0 0 0 1.9054 3.2969 -0.2290 N 0 0 0 0 0 0 3.1599 3.7708 -0.3211 C 0 0 0 0 0 0 4.1746 3.0819 -0.4109 O 0 0 0 0 0 0 3.2652 5.2634 -0.2088 C 0 0 0 0 0 0 2.2617 6.1080 -0.7342 C 0 0 0 0 0 0 2.3704 7.5076 -0.6389 C 0 0 0 0 0 0 3.5110 8.0691 -0.0121 C 0 0 0 0 0 0 4.5352 7.2372 0.5058 C 0 0 0 0 0 0 4.4003 5.8408 0.3959 C 0 0 0 0 0 0 5.6771 7.7009 1.1228 O 0 0 0 0 0 0 5.8644 9.1041 1.2300 C 0 0 0 0 0 0 1.3356 8.2423 -1.1762 O 0 0 0 0 0 0 1.4117 9.6589 -1.1141 C 0 0 0 0 0 0 -0.9881 2.6288 -0.1487 C 0 0 0 0 0 0 -0.8194 3.8030 0.1941 O 0 0 0 0 0 0 -2.1993 2.1620 -0.5184 O 0 0 0 0 0 0 -3.3561 2.9882 -0.4852 C 0 0 0 0 0 0 -3.5524 3.6524 -1.8558 C 0 0 0 0 0 0 -4.5466 2.1008 -0.1023 C 0 0 0 0 0 0 -1.9434 -0.5059 -1.1341 H 0 0 0 0 0 0 -1.2705 -1.5897 0.0697 H 0 0 0 0 0 0 -2.0273 -0.1164 0.5853 H 0 0 0 0 0 0 3.2531 -1.6975 0.2723 H 0 0 0 0 0 0 2.8289 -3.3218 -0.2578 H 0 0 0 0 0 0 1.2027 4.0089 -0.0771 H 0 0 0 0 0 0 1.3949 5.6935 -1.2286 H 0 0 0 0 0 0 3.6033 9.1390 0.0673 H 0 0 0 0 0 0 5.1821 5.2025 0.7843 H 0 0 0 0 0 0 6.8139 9.3026 1.7269 H 0 0 0 0 0 0 5.9014 9.5777 0.2480 H 0 0 0 0 0 0 5.0774 9.5667 1.8270 H 0 0 0 0 0 0 0.5266 10.0872 -1.5843 H 0 0 0 0 0 0 1.4396 10.0117 -0.0824 H 0 0 0 0 0 0 2.2839 10.0353 -1.6503 H 0 0 0 0 0 0 -3.2538 3.7610 0.2787 H 0 0 0 0 0 0 -3.6553 2.9087 -2.6467 H 0 0 0 0 0 0 -4.4464 4.2762 -1.8642 H 0 0 0 0 0 0 -2.7055 4.2915 -2.1072 H 0 0 0 0 0 0 -4.3928 1.6425 0.8749 H 0 0 0 0 0 0 -5.4686 2.6806 -0.0531 H 0 0 0 0 0 0 -4.6933 1.2989 -0.8266 H 0 0 0 0 0 0 1 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 23 1 0 0 0 4 5 1 0 0 0 4 10 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 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 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 21 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 20 38 1 0 0 0 20 39 1 0 0 0 20 40 1 0 0 0 21 22 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 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 28 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 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01001901 > -4.03923 > 6.22319e-05 > 1 > ZINC01001901-336 $$$$ ZINC01002336 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -4.0950 7.2916 -0.3953 C 0 0 0 0 0 0 -3.8469 5.8361 -0.7177 C 0 0 0 0 0 0 -2.5968 5.1288 -0.5170 C 0 0 0 0 0 0 -2.6778 3.7801 -0.8359 C 0 0 0 0 0 0 -4.2664 3.3970 -1.4589 S 0 0 0 0 0 0 -4.8325 5.0256 -1.2378 C 0 0 0 0 0 0 -6.2257 5.2961 -1.6698 C 0 0 0 0 0 0 -6.5715 6.3963 -2.0823 O 0 0 0 0 0 0 -7.1146 4.3171 -1.5432 N 0 0 0 0 0 0 -1.6800 2.8574 -0.7151 N 0 0 0 0 0 0 -1.6847 1.5303 -0.9268 C 0 0 0 0 0 0 -2.6249 0.8878 -1.3917 O 0 0 0 0 0 0 -0.3751 0.8538 -0.6320 C 0 0 0 0 0 0 0.4682 1.3055 0.4098 C 0 0 0 0 0 0 1.6855 0.6482 0.6740 C 0 0 0 0 0 0 2.0854 -0.4722 -0.0803 C 0 0 0 0 0 0 1.2310 -0.9351 -1.1115 C 0 0 0 0 0 0 0.0133 -0.2787 -1.3788 C 0 0 0 0 0 0 3.2941 -1.0435 0.2612 O 0 0 0 0 0 0 3.7941 -2.1543 -0.4763 C 0 0 0 0 0 0 4.4159 -1.6769 -1.7989 C 0 0 0 0 0 0 4.8407 -2.8315 0.4143 C 0 0 0 0 0 0 -1.3392 5.7245 -0.0201 C 0 0 0 0 0 0 -0.4052 5.0715 0.4558 O 0 0 0 0 0 0 -1.2722 7.0647 -0.1662 O 0 0 0 0 0 0 -0.1221 7.8001 0.2315 C 0 0 0 0 0 0 0.0420 8.9681 -0.7481 C 0 0 0 0 0 0 -0.2999 8.2854 1.6776 C 0 0 0 0 0 0 -5.1548 7.5274 -0.3064 H 0 0 0 0 0 0 -3.6515 7.5761 0.5585 H 0 0 0 0 0 0 -3.6841 7.9420 -1.1677 H 0 0 0 0 0 0 -6.8290 3.4151 -1.1976 H 0 0 0 0 0 0 -8.0639 4.5029 -1.8229 H 0 0 0 0 0 0 -0.8015 3.2163 -0.3657 H 0 0 0 0 0 0 0.1916 2.1509 1.0234 H 0 0 0 0 0 0 2.3232 1.0030 1.4706 H 0 0 0 0 0 0 1.4819 -1.7919 -1.7163 H 0 0 0 0 0 0 -0.6298 -0.6475 -2.1660 H 0 0 0 0 0 0 3.0086 -2.8872 -0.6624 H 0 0 0 0 0 0 5.2186 -0.9620 -1.6167 H 0 0 0 0 0 0 4.8343 -2.5129 -2.3593 H 0 0 0 0 0 0 3.6835 -1.1873 -2.4397 H 0 0 0 0 0 0 4.3940 -3.1632 1.3519 H 0 0 0 0 0 0 5.2714 -3.7050 -0.0753 H 0 0 0 0 0 0 5.6535 -2.1472 0.6590 H 0 0 0 0 0 0 0.7729 7.1789 0.1667 H 0 0 0 0 0 0 -0.8299 9.6229 -0.7358 H 0 0 0 0 0 0 0.9165 9.5697 -0.4993 H 0 0 0 0 0 0 0.1709 8.6057 -1.7684 H 0 0 0 0 0 0 -1.1881 8.9093 1.7811 H 0 0 0 0 0 0 -0.4005 7.4445 2.3644 H 0 0 0 0 0 0 0.5604 8.8712 2.0022 H 0 0 0 0 0 0 1 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 23 1 0 0 0 4 5 1 0 0 0 4 10 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 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 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 20 21 1 0 0 0 20 22 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 43 1 0 0 0 22 44 1 0 0 0 22 45 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 28 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01002336 > -2.37125 > 0.000120914 > 1 > ZINC01002336-337 $$$$ ZINC01012016 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.9870 1.8025 4.4863 C 0 0 0 0 0 0 -3.4040 2.5613 3.2212 C 0 0 0 0 0 0 -2.4233 2.4049 2.1594 N 0 0 0 0 0 0 -2.2137 1.3716 1.2621 C 0 0 0 0 0 0 -1.1622 1.7025 0.4500 C 0 0 0 0 0 0 -0.7597 2.9707 0.9554 C 0 0 0 0 0 0 -1.5023 3.3783 1.9740 N 0 0 0 0 0 0 -3.0112 0.1242 1.1449 C 0 0 0 0 0 0 -4.1695 0.0666 1.5519 O 0 0 0 0 0 0 -2.3437 -0.9148 0.6131 N 0 0 0 0 0 0 -2.7890 -2.2360 0.3413 C 0 0 0 0 0 0 -3.8769 -2.8489 1.0056 C 0 0 0 0 0 0 -4.2554 -4.1751 0.7010 C 0 0 0 0 0 0 -3.5256 -4.8915 -0.2781 C 0 0 0 0 0 0 -2.4254 -4.2981 -0.9414 C 0 0 0 0 0 0 -2.0656 -2.9722 -0.6180 C 0 0 0 0 0 0 -1.6347 -5.0319 -1.9711 C 0 0 0 0 0 0 -0.6677 -4.5414 -2.5567 O 0 0 0 0 0 0 -2.0867 -6.2876 -2.1872 O 0 0 0 0 0 0 -1.4671 -7.1337 -3.1467 C 0 0 0 0 0 0 -0.4022 -7.9982 -2.4561 C 0 0 0 0 0 0 -2.5652 -7.9855 -3.7949 C 0 0 0 0 0 0 -5.4104 -4.7844 1.4231 C 0 0 0 0 0 0 -6.0406 -4.2069 2.3099 O 0 0 0 0 0 0 -5.6937 -6.0374 0.9985 O 0 0 0 0 0 0 -6.7560 -6.7829 1.5785 C 0 0 0 0 0 0 -8.0389 -6.5681 0.7622 C 0 0 0 0 0 0 -6.3319 -8.2563 1.6030 C 0 0 0 0 0 0 -2.9125 0.7315 4.2970 H 0 0 0 0 0 0 -2.0186 2.1503 4.8473 H 0 0 0 0 0 0 -3.7148 1.9496 5.2839 H 0 0 0 0 0 0 -4.3782 2.2244 2.8674 H 0 0 0 0 0 0 -3.5130 3.6236 3.4447 H 0 0 0 0 0 0 -0.7442 1.1501 -0.3770 H 0 0 0 0 0 0 0.0431 3.6081 0.6131 H 0 0 0 0 0 0 -1.4101 -0.6885 0.3129 H 0 0 0 0 0 0 -4.4329 -2.3162 1.7642 H 0 0 0 0 0 0 -3.8085 -5.9068 -0.5177 H 0 0 0 0 0 0 -1.2256 -2.5167 -1.1241 H 0 0 0 0 0 0 -0.9946 -6.5404 -3.9316 H 0 0 0 0 0 0 -0.8370 -8.6048 -1.6612 H 0 0 0 0 0 0 0.0775 -8.6710 -3.1672 H 0 0 0 0 0 0 0.3786 -7.3785 -2.0140 H 0 0 0 0 0 0 -3.3086 -7.3554 -4.2840 H 0 0 0 0 0 0 -2.1499 -8.6526 -4.5505 H 0 0 0 0 0 0 -3.0823 -8.5972 -3.0550 H 0 0 0 0 0 0 -6.9281 -6.4655 2.6085 H 0 0 0 0 0 0 -8.8673 -7.1434 1.1758 H 0 0 0 0 0 0 -8.3347 -5.5184 0.7681 H 0 0 0 0 0 0 -7.9049 -6.8710 -0.2766 H 0 0 0 0 0 0 -5.4235 -8.3898 2.1911 H 0 0 0 0 0 0 -7.1074 -8.8802 2.0480 H 0 0 0 0 0 0 -6.1361 -8.6302 0.5976 H 0 0 0 0 0 0 1 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 8 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 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 23 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 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 40 1 0 0 0 21 41 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 22 46 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 28 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01012016 > 4.90168 > 4.70061e-05 > 1 > ZINC01012016-338 $$$$ ZINC01028343 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 2.1562 2.1923 -0.4345 C 0 0 0 0 0 0 1.3595 0.9529 -0.1896 C 0 0 0 0 0 0 -0.0030 0.8429 -0.1358 C 0 0 0 0 0 0 -0.2333 -0.5408 0.0680 C 0 0 0 0 0 0 0.8959 -1.2266 0.1426 N 0 0 0 0 0 0 1.8954 -0.3217 0.0159 N 0 0 0 0 0 0 3.2899 -0.8166 -0.0083 C 0 0 0 0 0 0 3.3999 -2.2165 0.6490 C 0 0 0 0 0 0 3.7487 -0.9401 -1.4723 C 0 0 0 0 0 0 4.2360 0.1163 0.7754 C 0 0 0 0 0 0 -1.6172 -1.1175 0.1327 C 0 0 0 0 0 0 -2.6420 -0.4602 -0.0489 O 0 0 0 0 0 0 -1.6164 -2.4258 0.3795 N 0 0 0 0 0 0 -2.7290 -3.2152 0.0347 N 0 0 2 0 0 0 -2.6518 -3.9803 -1.4975 S 0 0 0 0 0 0 -3.6614 -5.0474 -1.4944 O 0 0 0 0 0 0 -2.6746 -2.9142 -2.5081 O 0 0 0 0 0 0 -1.0186 -4.7197 -1.4739 C 0 0 0 0 0 0 0.0615 -4.0271 -2.0506 C 0 0 0 0 0 0 1.3618 -4.5601 -1.9660 C 0 0 0 0 0 0 1.5979 -5.7922 -1.3055 C 0 0 0 0 0 0 0.4924 -6.4806 -0.7460 C 0 0 0 0 0 0 -0.8109 -5.9501 -0.8273 C 0 0 0 0 0 0 3.0101 -6.3900 -1.1702 C 0 0 0 0 0 0 3.0454 -7.7873 -1.8202 C 0 0 0 0 0 0 4.0971 -5.5288 -1.8504 C 0 0 0 0 0 0 3.3736 -6.5082 0.3228 C 0 0 0 0 0 0 2.6486 2.5257 0.4786 H 0 0 0 0 0 0 2.9078 2.0390 -1.2072 H 0 0 0 0 0 0 1.5098 3.0034 -0.7699 H 0 0 0 0 0 0 -0.7413 1.6230 -0.2514 H 0 0 0 0 0 0 2.8176 -2.9668 0.1129 H 0 0 0 0 0 0 4.4294 -2.5741 0.6675 H 0 0 0 0 0 0 3.0403 -2.1983 1.6784 H 0 0 0 0 0 0 3.7325 0.0201 -1.9861 H 0 0 0 0 0 0 4.7639 -1.3316 -1.5407 H 0 0 0 0 0 0 3.0968 -1.6149 -2.0284 H 0 0 0 0 0 0 3.8327 0.3486 1.7619 H 0 0 0 0 0 0 5.2120 -0.3462 0.9249 H 0 0 0 0 0 0 4.4278 1.0531 0.2575 H 0 0 0 0 0 0 -0.7142 -2.8791 0.4525 H 0 0 0 0 0 0 -3.5507 -2.6068 0.0297 H 0 0 0 0 0 0 -0.1071 -3.0763 -2.5362 H 0 0 0 0 0 0 2.1632 -3.9892 -2.4083 H 0 0 0 0 0 0 0.6371 -7.4218 -0.2366 H 0 0 0 0 0 0 -1.6495 -6.4693 -0.3856 H 0 0 0 0 0 0 2.7698 -7.7368 -2.8743 H 0 0 0 0 0 0 4.0411 -8.2285 -1.7633 H 0 0 0 0 0 0 2.3611 -8.4851 -1.3381 H 0 0 0 0 0 0 4.1566 -4.5313 -1.4134 H 0 0 0 0 0 0 5.0841 -5.9797 -1.7421 H 0 0 0 0 0 0 3.9142 -5.4202 -2.9202 H 0 0 0 0 0 0 2.6922 -7.1667 0.8612 H 0 0 0 0 0 0 4.3786 -6.9092 0.4582 H 0 0 0 0 0 0 3.3408 -5.5345 0.8133 H 0 0 0 0 0 0 1 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 11 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 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 9 36 1 0 0 0 9 37 1 0 0 0 10 38 1 0 0 0 10 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 14 15 1 0 0 0 14 42 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 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 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 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 M END > ZINC01028343 > -8.06644 > 0.00010396 > 1 > 14_R_15_13_42 > 14_R_15_13_42 > ZINC01028343-339 $$$$ ZINC01032240 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.1323 -6.7295 -3.4706 C 0 0 0 0 0 0 -0.1828 -6.2816 -2.0077 C 0 0 0 0 0 0 -0.2753 -4.8690 -1.9577 O 0 0 0 0 0 0 -0.3243 -4.2583 -0.7614 C 0 0 0 0 0 0 -0.3221 -4.8350 0.3292 O 0 0 0 0 0 0 -0.4084 -2.7244 -0.8811 C 0 0 1 0 0 0 -0.9419 -2.5059 -1.8054 H 0 0 0 0 0 0 -1.1761 -2.0623 0.3041 C 0 0 1 0 0 0 -0.7295 -2.4395 1.2265 H 0 0 0 0 0 0 -1.0631 -0.5026 0.3539 C 0 0 2 0 0 0 -1.6093 -0.1144 -0.5060 H 0 0 0 0 0 0 0.4115 0.0046 0.2067 C 0 0 2 0 0 0 1.0594 -0.5990 -1.0550 C 0 0 0 0 0 0 0.9960 -2.1224 -1.0596 C 0 0 0 0 0 0 2.0202 -2.7817 -1.2462 O 0 0 0 0 0 0 1.2963 -0.2232 1.4543 C 0 0 0 0 0 0 0.4034 1.4014 -0.0365 O 0 0 0 0 0 0 -1.7820 0.0578 1.6024 C 0 0 0 0 0 0 -1.6411 -0.4471 2.7192 O 0 0 0 0 0 0 -2.5646 1.1116 1.3237 O 0 0 0 0 0 0 -3.3005 1.7214 2.3682 C 0 0 0 0 0 0 -4.1279 2.8730 1.7917 C 0 0 0 0 0 0 -2.6425 -2.5067 0.2845 C 0 0 0 0 0 0 -3.4970 -2.1214 -0.7723 C 0 0 0 0 0 0 -4.8419 -2.5335 -0.7790 C 0 0 0 0 0 0 -5.3341 -3.3316 0.2681 C 0 0 0 0 0 0 -4.5008 -3.7290 1.3308 C 0 0 0 0 0 0 -3.1482 -3.3088 1.3314 C 0 0 0 0 0 0 -5.0784 -4.5127 2.3086 O 0 0 0 0 0 0 -4.2573 -4.9379 3.3869 C 0 0 0 0 0 0 -6.6322 -3.7381 0.2745 O 0 0 0 0 0 0 -0.0592 -7.8147 -3.5410 H 0 0 0 0 0 0 -1.0291 -6.4186 -4.0067 H 0 0 0 0 0 0 0.7312 -6.3019 -3.9805 H 0 0 0 0 0 0 0.7138 -6.6125 -1.4812 H 0 0 0 0 0 0 -1.0427 -6.7276 -1.5057 H 0 0 0 0 0 0 0.5441 -0.2458 -1.9487 H 0 0 0 0 0 0 2.1003 -0.2884 -1.1481 H 0 0 0 0 0 0 0.9427 0.3430 2.3171 H 0 0 0 0 0 0 1.3199 -1.2731 1.7488 H 0 0 0 0 0 0 2.3283 0.0809 1.2762 H 0 0 0 0 0 0 1.2903 1.7322 -0.0293 H 0 0 0 0 0 0 -3.9551 0.9862 2.8390 H 0 0 0 0 0 0 -2.6177 2.0927 3.1338 H 0 0 0 0 0 0 -3.4853 3.6214 1.3274 H 0 0 0 0 0 0 -4.8257 2.5124 1.0357 H 0 0 0 0 0 0 -4.7057 3.3651 2.5739 H 0 0 0 0 0 0 -3.1326 -1.5066 -1.5821 H 0 0 0 0 0 0 -5.4982 -2.2389 -1.5847 H 0 0 0 0 0 0 -2.4783 -3.5936 2.1284 H 0 0 0 0 0 0 -4.8467 -5.5489 4.0703 H 0 0 0 0 0 0 -3.4228 -5.5473 3.0366 H 0 0 0 0 0 0 -3.8717 -4.0888 3.9532 H 0 0 0 0 0 0 -6.7689 -4.2605 1.0536 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 14 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 12 1 0 0 0 10 18 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 17 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 16 39 1 0 0 0 16 40 1 0 0 0 16 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 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC01032240 > 6_S_4_14_8_7 > 8_R_23_6_10_9 > 10_R_18_12_8_11 > 12_R_17_10_13_16 > 18.0909 > 4.20356e-05 > 1 > 6_S_4_14_8_7 > 8_R_23_6_10_9 > 10_R_18_12_8_11 > 12_R_17_10_13_16 > 6_S_4_14_8_7 > 8_R_23_6_10_9 > 10_R_18_12_8_11 > 12_R_17_10_13_16 > ZINC01032240-340 $$$$ ZINC01032779 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -4.3080 2.3715 8.6518 C 0 0 0 0 0 0 -3.5293 3.4064 7.8187 C 0 0 0 0 0 0 -3.2792 4.6787 8.6495 C 0 0 0 0 0 0 -4.3821 3.7854 6.5918 C 0 0 0 0 0 0 -2.2021 2.8142 7.3799 C 0 0 0 0 0 0 -1.7107 2.6004 6.0576 C 0 0 0 0 0 0 -0.4789 2.0427 6.2644 C 0 0 0 0 0 0 -0.2579 1.9555 7.6245 N 0 0 0 0 0 0 -1.3279 2.4246 8.3030 N 0 0 0 0 0 0 0.8878 1.4585 8.3616 C 0 0 0 0 0 0 0.4672 1.6474 5.1895 C 0 0 0 0 0 0 1.6490 1.3939 5.4187 O 0 0 0 0 0 0 -0.0544 1.5474 3.9636 N 0 0 0 0 0 0 0.6609 1.1708 2.7554 C 0 0 0 0 0 0 0.0757 1.9473 1.5666 C 0 0 1 0 0 0 0.2944 3.0105 1.6849 H 0 0 0 0 0 0 0.6216 1.4592 0.2182 C 0 0 0 0 0 0 0.2104 2.3932 -0.7710 O 0 0 0 0 0 0 0.5886 2.1705 -2.0766 C 0 0 0 0 0 0 1.3562 1.0618 -2.5099 C 0 0 0 0 0 0 1.6966 0.9143 -3.8692 C 0 0 0 0 0 0 1.2773 1.8721 -4.8243 C 0 0 0 0 0 0 0.5150 2.9720 -4.3879 C 0 0 0 0 0 0 0.1745 3.1196 -3.0302 C 0 0 0 0 0 0 1.5645 1.8063 -6.1696 O 0 0 0 0 0 0 2.3332 0.7082 -6.6384 C 0 0 0 0 0 0 -1.3282 1.7573 1.5695 O 0 0 0 0 0 0 -3.7552 2.0909 9.5493 H 0 0 0 0 0 0 -5.2756 2.7584 8.9711 H 0 0 0 0 0 0 -4.4839 1.4588 8.0817 H 0 0 0 0 0 0 -2.7180 5.4184 8.0779 H 0 0 0 0 0 0 -4.2133 5.1406 8.9688 H 0 0 0 0 0 0 -2.7003 4.4564 9.5469 H 0 0 0 0 0 0 -4.5931 2.9148 5.9698 H 0 0 0 0 0 0 -5.3400 4.2119 6.8905 H 0 0 0 0 0 0 -3.8768 4.5244 5.9691 H 0 0 0 0 0 0 -2.1903 2.8273 5.1186 H 0 0 0 0 0 0 1.7539 2.0885 8.1587 H 0 0 0 0 0 0 0.6866 1.4668 9.4334 H 0 0 0 0 0 0 1.1095 0.4373 8.0516 H 0 0 0 0 0 0 -1.0365 1.7455 3.8350 H 0 0 0 0 0 0 0.5504 0.0955 2.6087 H 0 0 0 0 0 0 1.7300 1.3741 2.8462 H 0 0 0 0 0 0 0.2595 0.4536 -0.0043 H 0 0 0 0 0 0 1.7120 1.4282 0.2553 H 0 0 0 0 0 0 1.6989 0.3057 -1.8209 H 0 0 0 0 0 0 2.2824 0.0542 -4.1539 H 0 0 0 0 0 0 0.1885 3.7107 -5.1051 H 0 0 0 0 0 0 -0.4105 3.9720 -2.7180 H 0 0 0 0 0 0 1.8277 -0.2405 -6.4526 H 0 0 0 0 0 0 2.4733 0.8010 -7.7153 H 0 0 0 0 0 0 3.3220 0.6883 -6.1782 H 0 0 0 0 0 0 -1.6548 2.1182 0.7550 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 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 11 1 0 0 0 8 9 1 0 0 0 8 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 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 27 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 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 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC01032779 > 15_S_27_17_14_16 > -18.444 > 5.43938e-05 > 1 > 15_S_27_17_14_16 > 15_S_27_17_14_16 > ZINC01032779-341 $$$$ ZINC01036265 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 7.8446 3.0120 0.9690 C 0 0 0 0 0 0 6.3619 3.3068 1.0692 C 0 0 0 0 0 0 5.7447 4.1523 0.1221 C 0 0 0 0 0 0 4.3670 4.4320 0.2184 C 0 0 0 0 0 0 3.6124 3.8675 1.2645 C 0 0 0 0 0 0 4.2212 3.0233 2.2137 C 0 0 0 0 0 0 5.5993 2.7448 2.1157 C 0 0 0 0 0 0 1.8553 4.2015 1.3565 S 0 0 0 0 0 0 1.6492 5.6553 1.3578 O 0 0 0 0 0 0 1.2641 3.3446 2.3949 O 0 0 0 0 0 0 1.2841 3.6195 -0.1474 N 0 0 1 0 0 0 1.2431 2.2258 -0.3141 N 0 0 0 0 0 0 0.0511 1.6522 -0.4908 C 0 0 0 0 0 0 -0.9667 2.3249 -0.6536 O 0 0 0 0 0 0 0.0026 0.1249 -0.4797 C 0 0 0 0 0 0 -1.4086 -0.4293 -0.2185 C 0 0 0 0 0 0 -1.4125 -1.9453 -0.1595 C 0 0 0 0 0 0 -1.5786 -2.6959 -1.3397 C 0 0 0 0 0 0 -1.5668 -4.1113 -1.2986 C 0 0 0 0 0 0 -1.3868 -4.7575 -0.0543 C 0 0 0 0 0 0 -1.2190 -4.0170 1.1382 C 0 0 0 0 0 0 -1.2340 -2.6025 1.0735 C 0 0 0 0 0 0 -1.0509 -4.7301 2.3078 O 0 0 0 0 0 0 -0.8869 -4.0109 3.5202 C 0 0 0 0 0 0 -1.3589 -6.1271 -0.0059 O 0 0 0 0 0 0 -2.6372 -6.6983 0.2103 C 0 0 0 0 0 0 -1.7249 -4.9130 -2.4107 O 0 0 0 0 0 0 -1.9052 -4.2897 -3.6729 C 0 0 0 0 0 0 8.4143 3.7531 1.5304 H 0 0 0 0 0 0 8.0752 2.0252 1.3717 H 0 0 0 0 0 0 8.1788 3.0368 -0.0687 H 0 0 0 0 0 0 6.3240 4.5913 -0.6780 H 0 0 0 0 0 0 3.8821 5.0783 -0.4992 H 0 0 0 0 0 0 3.6310 2.5978 3.0127 H 0 0 0 0 0 0 6.0673 2.1021 2.8481 H 0 0 0 0 0 0 0.3253 3.9566 -0.2783 H 0 0 0 0 0 0 2.0845 1.7082 -0.1072 H 0 0 0 0 0 0 0.3747 -0.2401 -1.4372 H 0 0 0 0 0 0 0.6835 -0.2425 0.2888 H 0 0 0 0 0 0 -1.8041 -0.0291 0.7168 H 0 0 0 0 0 0 -2.0952 -0.0993 -1.0001 H 0 0 0 0 0 0 -1.7115 -2.1644 -2.2691 H 0 0 0 0 0 0 -1.1074 -2.0011 1.9602 H 0 0 0 0 0 0 -0.7701 -4.7164 4.3426 H 0 0 0 0 0 0 0.0056 -3.3844 3.4946 H 0 0 0 0 0 0 -1.7587 -3.3925 3.7382 H 0 0 0 0 0 0 -3.0617 -6.3708 1.1603 H 0 0 0 0 0 0 -3.3287 -6.4349 -0.5913 H 0 0 0 0 0 0 -2.5520 -7.7844 0.2371 H 0 0 0 0 0 0 -2.0123 -5.0569 -4.4396 H 0 0 0 0 0 0 -2.8083 -3.6783 -3.6903 H 0 0 0 0 0 0 -1.0448 -3.6749 -3.9404 H 0 0 0 0 0 0 1 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 13 1 0 0 0 12 37 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 40 1 0 0 0 16 41 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 27 1 0 0 0 20 21 2 0 0 0 20 25 1 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 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01036265 > -4.56857 > 4.55509e-05 > 1 > 11_R_8_12_36 > 11_R_8_12_36 > ZINC01036265-342 $$$$ ZINC01040273 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.4661 -9.7673 -5.0516 C 0 0 0 0 0 0 -1.9137 -9.8213 -3.5754 C 0 0 0 0 0 0 -2.7840 -11.0728 -3.3679 C 0 0 0 0 0 0 -2.7355 -8.5753 -3.1811 C 0 0 0 0 0 0 -0.8016 -10.0227 -2.6918 O 0 0 0 0 0 0 0.2136 -9.1462 -2.5318 C 0 0 0 0 0 0 0.3569 -8.0929 -3.1477 O 0 0 0 0 0 0 1.0662 -9.6629 -1.5762 N 0 0 0 0 0 0 2.1703 -8.9444 -0.9350 C 0 0 0 0 0 0 1.8278 -7.5059 -0.6575 C 0 0 0 0 0 0 1.0200 -7.1450 0.3418 N 0 0 0 0 0 0 0.9530 -5.7729 0.2772 N 0 0 0 0 0 0 1.7228 -5.4212 -0.7573 C 0 0 0 0 0 0 2.3044 -6.4681 -1.3765 N 0 0 0 0 0 0 3.1980 -6.4721 -2.5244 C 0 0 0 0 0 0 1.9965 -3.7554 -1.2724 S 0 0 0 0 0 0 0.7176 -2.9306 -0.2826 C 0 0 0 0 0 0 0.6985 -1.4513 -0.6160 C 0 0 0 0 0 0 -0.1085 -0.9724 -1.6673 C 0 0 0 0 0 0 -0.1227 0.4012 -1.9797 C 0 0 0 0 0 0 0.6709 1.3150 -1.2493 C 0 0 0 0 0 0 1.4833 0.8248 -0.1979 C 0 0 0 0 0 0 1.4974 -0.5490 0.1145 C 0 0 0 0 0 0 0.6325 2.7626 -1.6079 C 0 0 0 0 0 0 -0.0634 3.2219 -2.5156 O 0 0 0 0 0 0 1.4360 3.5190 -0.8373 O 0 0 0 0 0 0 1.5002 4.9153 -1.0664 C 0 0 0 0 0 0 -0.8662 -10.6383 -5.3166 H 0 0 0 0 0 0 -2.3255 -9.7426 -5.7221 H 0 0 0 0 0 0 -0.8711 -8.8799 -5.2678 H 0 0 0 0 0 0 -3.1100 -11.1616 -2.3308 H 0 0 0 0 0 0 -3.6781 -11.0452 -3.9915 H 0 0 0 0 0 0 -2.2373 -11.9829 -3.6174 H 0 0 0 0 0 0 -2.1803 -7.6502 -3.3378 H 0 0 0 0 0 0 -3.6478 -8.5012 -3.7734 H 0 0 0 0 0 0 -3.0262 -8.6079 -2.1306 H 0 0 0 0 0 0 0.7639 -10.5346 -1.1737 H 0 0 0 0 0 0 3.0634 -9.0139 -1.5548 H 0 0 0 0 0 0 2.4057 -9.4318 0.0112 H 0 0 0 0 0 0 2.9909 -7.3320 -3.1609 H 0 0 0 0 0 0 3.0537 -5.5744 -3.1252 H 0 0 0 0 0 0 4.2325 -6.5110 -2.1842 H 0 0 0 0 0 0 0.9183 -3.0737 0.7800 H 0 0 0 0 0 0 -0.2567 -3.3739 -0.4929 H 0 0 0 0 0 0 -0.7159 -1.6581 -2.2406 H 0 0 0 0 0 0 -0.7471 0.7524 -2.7895 H 0 0 0 0 0 0 2.1058 1.4939 0.3783 H 0 0 0 0 0 0 2.1273 -0.9095 0.9150 H 0 0 0 0 0 0 2.1920 5.3764 -0.3619 H 0 0 0 0 0 0 1.8505 5.1272 -2.0775 H 0 0 0 0 0 0 0.5203 5.3760 -0.9340 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 9 39 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 16 1 0 0 0 14 15 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01040273 > -35.3679 > 0.000100424 > 1 > ZINC01040273-343 $$$$ ZINC01042618 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -3.2569 5.3998 -2.8954 C 0 0 0 0 0 0 -3.8850 4.8424 -1.7499 O 0 0 0 0 0 0 -4.1904 5.6679 -0.6849 C 0 0 0 0 0 0 -4.0983 7.0769 -0.7725 C 0 0 0 0 0 0 -4.4461 7.8856 0.3208 C 0 0 0 0 0 0 -4.8923 7.3196 1.5323 C 0 0 0 0 0 0 -4.9665 5.9050 1.6436 C 0 0 0 0 0 0 -4.6274 5.0778 0.5343 C 0 0 0 0 0 0 -4.7455 3.5779 0.6529 C 0 0 0 0 0 0 -5.7626 3.0559 1.1087 O 0 0 0 0 0 0 -3.6532 2.9010 0.2582 N 0 0 0 0 0 0 -3.3991 1.4986 0.2306 C 0 0 0 0 0 0 -4.0585 0.6138 1.1201 C 0 0 0 0 0 0 -3.7804 -0.7643 1.1058 C 0 0 0 0 0 0 -2.8265 -1.2793 0.2135 C 0 0 0 0 0 0 -2.1531 -0.4128 -0.6661 C 0 0 0 0 0 0 -2.4306 0.9761 -0.6788 C 0 0 0 0 0 0 -1.6666 1.8602 -1.6339 C 0 0 0 0 0 0 -1.3053 2.9948 -1.3191 O 0 0 0 0 0 0 -1.4602 1.3467 -2.8518 N 0 0 0 0 0 0 -0.7436 2.0285 -3.9168 C 0 0 0 0 0 0 -0.7586 1.2849 -5.2349 C 0 0 0 0 0 0 0.2639 0.2133 -5.5296 C 0 0 0 0 0 0 0.3135 1.5300 -6.2697 C 0 0 0 0 0 0 -5.3527 5.3306 2.8307 O 0 0 0 0 0 0 -4.2881 5.1252 3.7464 C 0 0 0 0 0 0 -5.2536 8.2232 2.6463 N 0 3 0 0 0 0 -4.6564 9.2936 2.7204 O 0 0 0 0 0 0 -6.1367 7.8894 3.4283 O 0 5 0 0 0 0 -2.3266 5.9063 -2.6345 H 0 0 0 0 0 0 -3.0105 4.5982 -3.5911 H 0 0 0 0 0 0 -3.9178 6.0934 -3.4164 H 0 0 0 0 0 0 -3.7760 7.5706 -1.6765 H 0 0 0 0 0 0 -4.3793 8.9600 0.2270 H 0 0 0 0 0 0 -2.9507 3.4730 -0.1974 H 0 0 0 0 0 0 -4.7818 0.9751 1.8363 H 0 0 0 0 0 0 -4.2954 -1.4228 1.7903 H 0 0 0 0 0 0 -2.6044 -2.3370 0.2124 H 0 0 0 0 0 0 -1.4045 -0.8275 -1.3255 H 0 0 0 0 0 0 -1.8351 0.4304 -3.0398 H 0 0 0 0 0 0 -1.1813 3.0158 -4.0731 H 0 0 0 0 0 0 0.2886 2.1927 -3.6014 H 0 0 0 0 0 0 -1.7590 1.1155 -5.6305 H 0 0 0 0 0 0 1.0355 0.0271 -4.7846 H 0 0 0 0 0 0 -0.0696 -0.6626 -6.0829 H 0 0 0 0 0 0 0.0125 1.5310 -7.3157 H 0 0 0 0 0 0 1.1191 2.2173 -6.0173 H 0 0 0 0 0 0 -3.8195 6.0676 4.0326 H 0 0 0 0 0 0 -4.6735 4.6548 4.6509 H 0 0 0 0 0 0 -3.5245 4.4688 3.3270 H 0 0 0 0 0 0 1 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 27 1 0 0 0 7 8 1 0 0 0 7 25 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 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 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 24 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 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC01042618 > 61.8559 > 7.62702e-05 > 1 > ZINC01042618-344 $$$$ ZINC01043199 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.8266 -0.0112 0.6403 C 0 0 0 0 0 0 1.7171 0.8518 0.0740 C 0 0 0 0 0 0 1.0081 0.4548 -1.0818 C 0 0 0 0 0 0 -0.0298 1.2607 -1.6056 C 0 0 0 0 0 0 -0.3812 2.4868 -0.9819 C 0 0 0 0 0 0 0.3414 2.8611 0.1655 C 0 0 0 0 0 0 1.3605 2.0696 0.6823 C 0 0 0 0 0 0 1.9654 2.6861 1.9160 C 0 0 0 0 0 0 1.3075 4.0834 1.9978 C 0 0 0 0 0 0 0.1348 4.1034 0.9896 C 0 0 0 0 0 0 -1.3729 3.3342 -1.4191 O 0 0 0 0 0 0 -2.1886 2.9102 -2.5104 C 0 0 0 0 0 0 -3.2500 3.9784 -2.7810 C 0 0 0 0 0 0 -4.1994 3.7620 -3.5333 O 0 0 0 0 0 0 -3.0944 5.1512 -2.1649 N 0 0 0 0 0 0 -4.1354 6.0936 -2.1994 N 0 0 2 0 0 0 -4.9024 6.4348 -0.7089 S 0 0 0 0 0 0 -5.8865 7.4940 -0.9668 O 0 0 0 0 0 0 -5.3039 5.1449 -0.1298 O 0 0 0 0 0 0 -3.5607 7.1151 0.2633 C 0 0 0 0 0 0 -3.0492 6.3956 1.3606 C 0 0 0 0 0 0 -1.9671 6.9212 2.0943 C 0 0 0 0 0 0 -1.3933 8.1605 1.7294 C 0 0 0 0 0 0 -1.9157 8.8731 0.6269 C 0 0 0 0 0 0 -2.9993 8.3510 -0.1072 C 0 0 0 0 0 0 -0.2242 8.7340 2.5187 C 0 0 0 0 0 0 -0.6363 9.0764 3.9578 C 0 0 0 0 0 0 0.9938 7.7993 2.4850 C 0 0 0 0 0 0 2.6217 -0.2568 1.6825 H 0 0 0 0 0 0 2.9260 -0.9448 0.0863 H 0 0 0 0 0 0 3.7789 0.5168 0.5900 H 0 0 0 0 0 0 1.2545 -0.4738 -1.5757 H 0 0 0 0 0 0 -0.5407 0.9126 -2.4898 H 0 0 0 0 0 0 3.0514 2.7481 1.8394 H 0 0 0 0 0 0 1.7105 2.0772 2.7840 H 0 0 0 0 0 0 2.0414 4.8267 1.6843 H 0 0 0 0 0 0 0.9989 4.3449 3.0100 H 0 0 0 0 0 0 0.1389 4.9992 0.3677 H 0 0 0 0 0 0 -0.8279 4.0368 1.4970 H 0 0 0 0 0 0 -1.5912 2.7761 -3.4130 H 0 0 0 0 0 0 -2.6877 1.9684 -2.2775 H 0 0 0 0 0 0 -2.3509 5.2805 -1.4923 H 0 0 0 0 0 0 -4.8422 5.7342 -2.8469 H 0 0 0 0 0 0 -3.4875 5.4460 1.6331 H 0 0 0 0 0 0 -1.5805 6.3689 2.9386 H 0 0 0 0 0 0 -1.4904 9.8238 0.3383 H 0 0 0 0 0 0 -3.4048 8.8866 -0.9537 H 0 0 0 0 0 0 0.0754 9.6674 2.0392 H 0 0 0 0 0 0 -0.9448 8.1896 4.5120 H 0 0 0 0 0 0 0.1872 9.5373 4.5038 H 0 0 0 0 0 0 -1.4702 9.7792 3.9674 H 0 0 0 0 0 0 1.8486 8.2511 2.9889 H 0 0 0 0 0 0 0.7866 6.8505 2.9788 H 0 0 0 0 0 0 1.2937 7.5835 1.4590 H 0 0 0 0 0 0 1 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 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 17 1 0 0 0 16 43 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 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC01043199 > -6.14262 > 0.000119336 > 1 > 16_R_17_15_43 > 16_R_17_15_43 > ZINC01043199-345 $$$$ ZINC01044024 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.9764 2.5629 5.2707 C 0 0 0 0 0 0 -0.2407 1.9031 4.6057 C 0 0 0 0 0 0 -1.5025 2.7613 4.7601 C 0 0 0 0 0 0 0.0213 1.6747 3.1900 N 0 0 0 0 0 0 0.5683 0.5749 2.6570 C 0 0 0 0 0 0 0.9442 -0.3696 3.3512 O 0 0 0 0 0 0 0.8397 0.5802 1.1684 C 0 0 0 0 0 0 1.9725 -0.1420 0.7211 C 0 0 0 0 0 0 2.3017 -0.2279 -0.6443 C 0 0 0 0 0 0 1.4889 0.4031 -1.5994 C 0 0 0 0 0 0 0.3526 1.1172 -1.1824 C 0 0 0 0 0 0 0.0196 1.2184 0.1852 C 0 0 0 0 0 0 -1.4379 2.1583 0.5658 S 0 0 0 0 0 0 -0.8629 3.8382 0.7733 C 0 0 0 0 0 0 0.4947 4.1629 0.5407 C 0 0 0 0 0 0 0.9540 5.4864 0.6728 C 0 0 0 0 0 0 0.0695 6.5228 1.0383 C 0 0 0 0 0 0 -1.2848 6.2006 1.2739 C 0 0 0 0 0 0 -1.7618 4.8752 1.1510 C 0 0 0 0 0 0 -3.2071 4.6163 1.4673 C 0 0 0 0 0 0 -3.5403 3.8244 2.3447 O 0 0 0 0 0 0 -4.0788 5.3412 0.7517 N 0 0 0 0 0 0 -5.5303 5.2806 0.8867 C 0 0 0 0 0 0 -6.0093 6.2819 1.9486 C 0 0 0 0 0 0 -6.1856 5.5437 -0.4758 C 0 0 0 0 0 0 0.5499 7.9140 1.1745 N 0 3 0 0 0 0 1.7440 8.1333 1.0013 O 0 0 0 0 0 0 -0.2715 8.7832 1.4475 O 0 5 0 0 0 0 1.2093 3.5264 4.8166 H 0 0 0 0 0 0 0.7986 2.7296 6.3335 H 0 0 0 0 0 0 1.8606 1.9298 5.1852 H 0 0 0 0 0 0 -0.4272 0.9442 5.0949 H 0 0 0 0 0 0 -1.3881 3.7386 4.2901 H 0 0 0 0 0 0 -2.3663 2.2749 4.3041 H 0 0 0 0 0 0 -1.7408 2.9247 5.8114 H 0 0 0 0 0 0 -0.3322 2.3546 2.5331 H 0 0 0 0 0 0 2.6020 -0.6469 1.4414 H 0 0 0 0 0 0 3.1723 -0.7874 -0.9561 H 0 0 0 0 0 0 1.7311 0.3331 -2.6500 H 0 0 0 0 0 0 -0.2744 1.5938 -1.9220 H 0 0 0 0 0 0 1.2167 3.4155 0.2506 H 0 0 0 0 0 0 1.9962 5.7055 0.4880 H 0 0 0 0 0 0 -1.9677 6.9825 1.5767 H 0 0 0 0 0 0 -3.6993 5.9518 0.0462 H 0 0 0 0 0 0 -5.8181 4.2757 1.2058 H 0 0 0 0 0 0 -7.0922 6.2363 2.0687 H 0 0 0 0 0 0 -5.5675 6.0635 2.9220 H 0 0 0 0 0 0 -5.7474 7.3070 1.6850 H 0 0 0 0 0 0 -5.8584 4.8147 -1.2183 H 0 0 0 0 0 0 -7.2715 5.4681 -0.4059 H 0 0 0 0 0 0 -5.9488 6.5389 -0.8537 H 0 0 0 0 0 0 1 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 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 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 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 26 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 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 45 1 0 0 0 24 46 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 25 51 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 > ZINC01044024 > 20.7003 > 6.15833e-05 > 1 > ZINC01044024-346 $$$$ ZINC01044305 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5719 6.3584 -3.5808 C 0 0 0 0 0 0 -0.7841 6.8784 -2.1515 C 0 0 0 0 0 0 -0.0514 6.0415 -1.0862 C 0 0 1 0 0 0 1.0046 5.9906 -1.3576 H 0 0 0 0 0 0 -0.1332 6.6682 0.3153 C 0 0 0 0 0 0 -1.4931 6.7457 0.7185 O 0 0 0 0 0 0 -1.7830 7.2414 1.9240 C 0 0 0 0 0 0 -0.9704 7.6626 2.7442 O 0 0 0 0 0 0 -3.2760 7.2498 2.2107 C 0 0 0 0 0 0 -0.5475 4.6781 -1.0538 N 0 0 0 0 0 0 0.0172 3.5241 -0.5400 C 0 0 0 0 0 0 1.2633 3.4632 -0.0749 N 0 0 0 0 0 0 1.3652 2.1407 0.3390 C 0 0 0 0 0 0 0.2170 1.4693 0.1044 C 0 0 0 0 0 0 -0.6863 2.3693 -0.4604 N 0 0 0 0 0 0 -2.0729 2.1277 -0.8452 C 0 0 0 0 0 0 -3.0003 2.1907 0.3589 C 0 0 0 0 0 0 -3.7525 1.0563 0.7310 C 0 0 0 0 0 0 -4.6089 1.1067 1.8476 C 0 0 0 0 0 0 -4.7185 2.2921 2.5991 C 0 0 0 0 0 0 -3.9701 3.4271 2.2337 C 0 0 0 0 0 0 -3.1149 3.3778 1.1159 C 0 0 0 0 0 0 0.0508 0.0541 0.4299 C 0 0 0 0 0 0 -0.9894 -0.5444 0.1475 O 0 0 0 0 0 0 1.1325 -0.5172 1.0364 N 0 0 0 0 0 0 2.3197 0.1344 1.2997 C 0 0 0 0 0 0 3.2602 -0.4535 1.8427 O 0 0 0 0 0 0 2.4432 1.4513 0.9411 N 0 0 0 0 0 0 3.6941 2.1703 1.1981 C 0 0 0 0 0 0 1.0519 -1.9382 1.4282 C 0 0 0 0 0 0 0.4884 6.3281 -3.8339 H 0 0 0 0 0 0 -0.9719 5.3522 -3.7073 H 0 0 0 0 0 0 -1.0672 7.0036 -4.3067 H 0 0 0 0 0 0 -1.8517 6.9241 -1.9323 H 0 0 0 0 0 0 -0.4248 7.9073 -2.1001 H 0 0 0 0 0 0 0.4347 6.0707 1.0308 H 0 0 0 0 0 0 0.3067 7.6666 0.3081 H 0 0 0 0 0 0 -3.6785 8.2507 2.0586 H 0 0 0 0 0 0 -3.8013 6.5578 1.5529 H 0 0 0 0 0 0 -3.4589 6.9556 3.2438 H 0 0 0 0 0 0 -1.5183 4.6079 -1.3114 H 0 0 0 0 0 0 -2.3886 2.8652 -1.5824 H 0 0 0 0 0 0 -2.1446 1.1617 -1.3451 H 0 0 0 0 0 0 -3.6668 0.1367 0.1688 H 0 0 0 0 0 0 -5.1777 0.2326 2.1303 H 0 0 0 0 0 0 -5.3726 2.3287 3.4584 H 0 0 0 0 0 0 -4.0486 4.3338 2.8156 H 0 0 0 0 0 0 -2.5404 4.2536 0.8541 H 0 0 0 0 0 0 4.5347 1.6581 0.7279 H 0 0 0 0 0 0 3.6782 3.1907 0.8150 H 0 0 0 0 0 0 3.8870 2.2231 2.2703 H 0 0 0 0 0 0 1.7702 -2.5270 0.8558 H 0 0 0 0 0 0 1.2928 -2.0577 2.4860 H 0 0 0 0 0 0 0.0726 -2.3959 1.2816 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 3 5 1 0 0 0 3 10 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 7 8 2 0 0 0 7 9 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 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 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 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 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01044305 > 3_S_10_5_2_4 > -31.832 > 9.04705e-05 > 1 > 3_S_10_5_2_4 > 3_S_10_5_2_4 > ZINC01044305-347 $$$$ ZINC01044305 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.2761 5.8892 -2.2002 C 0 0 0 0 0 0 0.2103 6.7375 -1.4922 C 0 0 0 0 0 0 -0.1975 6.2409 -0.0886 C 0 0 1 0 0 0 0.7058 6.1311 0.5129 H 0 0 0 0 0 0 -1.0808 7.2763 0.6512 C 0 0 0 0 0 0 -2.1706 7.7488 -0.1340 O 0 0 0 0 0 0 -3.3087 7.0475 -0.2315 C 0 0 0 0 0 0 -3.4899 5.9188 0.2253 O 0 0 0 0 0 0 -4.3828 7.7725 -1.0245 C 0 0 0 0 0 0 -0.8653 4.9442 -0.1304 N 0 0 0 0 0 0 -0.3345 3.7228 -0.0668 C 0 0 0 0 0 0 1.1329 2.0897 -0.0028 C 0 0 0 0 0 0 -0.0961 1.5463 0.0513 C 0 0 0 0 0 0 -1.0200 2.5638 0.0314 N 0 0 0 0 0 0 -2.4876 2.4650 0.1508 C 0 0 0 0 0 0 -2.8831 2.3116 1.6089 C 0 0 0 0 0 0 -3.3621 1.0745 2.0901 C 0 0 0 0 0 0 -3.7120 0.9279 3.4461 C 0 0 0 0 0 0 -3.5909 2.0188 4.3274 C 0 0 0 0 0 0 -3.1242 3.2584 3.8508 C 0 0 0 0 0 0 -2.7722 3.4049 2.4952 C 0 0 0 0 0 0 -0.2496 0.0625 0.1204 C 0 0 0 0 0 0 -1.3684 -0.4455 0.0857 O 0 0 0 0 0 0 0.9214 -0.6351 0.1992 N 0 0 0 0 0 0 2.1779 -0.0754 0.1551 C 0 0 0 0 0 0 3.1927 -0.7664 0.2190 O 0 0 0 0 0 0 2.2926 1.2831 0.0296 N 0 0 0 0 0 0 3.6264 1.8936 -0.0412 C 0 0 0 0 0 0 0.8543 -2.1063 0.3120 C 0 0 0 0 0 0 2.1791 5.7911 -1.5985 H 0 0 0 0 0 0 0.9005 4.8980 -2.4519 H 0 0 0 0 0 0 1.5658 6.3624 -3.1399 H 0 0 0 0 0 0 -0.6694 6.8145 -2.1338 H 0 0 0 0 0 0 0.5933 7.7560 -1.4030 H 0 0 0 0 0 0 -1.4364 6.8798 1.6040 H 0 0 0 0 0 0 -0.4714 8.1463 0.8975 H 0 0 0 0 0 0 -4.0537 7.9332 -2.0507 H 0 0 0 0 0 0 -5.3027 7.1880 -1.0418 H 0 0 0 0 0 0 -4.5977 8.7404 -0.5719 H 0 0 0 0 0 0 -1.8831 5.0504 -0.0689 H 0 0 0 0 0 0 -2.9596 3.3503 -0.2760 H 0 0 0 0 0 0 -2.8380 1.6193 -0.4423 H 0 0 0 0 0 0 -3.4729 0.2297 1.4248 H 0 0 0 0 0 0 -4.0835 -0.0200 3.8095 H 0 0 0 0 0 0 -3.8691 1.9076 5.3661 H 0 0 0 0 0 0 -3.0484 4.0991 4.5257 H 0 0 0 0 0 0 -2.4311 4.3666 2.1433 H 0 0 0 0 0 0 4.2084 1.4547 -0.8549 H 0 0 0 0 0 0 3.6009 2.9694 -0.2092 H 0 0 0 0 0 0 4.1765 1.7168 0.8855 H 0 0 0 0 0 0 1.2531 -2.5741 -0.5898 H 0 0 0 0 0 0 1.4494 -2.4594 1.1566 H 0 0 0 0 0 0 -0.1501 -2.5066 0.4615 H 0 0 0 0 0 0 0.9816 3.4478 -0.0791 N 0 3 0 0 0 0 1.7105 4.1441 -0.1498 H 0 0 0 0 0 0 1 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 10 1 0 0 0 5 6 1 0 0 0 5 35 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 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 14 1 0 0 0 11 54 2 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 22 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 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 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01044305 > 3_S_10_5_2_4 > -11.4153 > 9.10729e-05 > 1 > 3_S_10_5_2_4 > 3_S_10_5_2_4 > ZINC01044305-348 $$$$ ZINC01044306 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.8241 1.7619 -3.5519 C 0 0 0 0 0 0 -3.2924 2.0502 -2.1180 C 0 0 0 0 0 0 -2.5310 1.2356 -1.0556 C 0 0 2 0 0 0 -2.6096 0.1781 -1.3138 H 0 0 0 0 0 0 -3.1209 1.4069 0.3538 C 0 0 0 0 0 0 -3.0307 2.7708 0.7402 O 0 0 0 0 0 0 -3.4692 3.1310 1.9490 C 0 0 0 0 0 0 -3.9703 2.3833 2.7858 O 0 0 0 0 0 0 -3.2965 4.6176 2.2161 C 0 0 0 0 0 0 -1.1180 1.5672 -1.0496 N 0 0 0 0 0 0 -0.0308 0.8757 -0.5453 C 0 0 0 0 0 0 -0.1101 -0.3635 -0.0649 N 0 0 0 0 0 0 1.1976 -0.6166 0.3309 C 0 0 0 0 0 0 1.9961 0.4414 0.0715 C 0 0 0 0 0 0 1.2001 1.4384 -0.4919 N 0 0 0 0 0 0 1.5978 2.7822 -0.8983 C 0 0 0 0 0 0 1.6641 3.7241 0.2943 C 0 0 0 0 0 0 0.5113 3.9870 1.0670 C 0 0 0 0 0 0 0.5814 4.8545 2.1741 C 0 0 0 0 0 0 1.8025 5.4674 2.5130 C 0 0 0 0 0 0 2.9545 5.2098 1.7458 C 0 0 0 0 0 0 2.8853 4.3409 0.6398 C 0 0 0 0 0 0 3.4261 0.4425 0.3740 C 0 0 0 0 0 0 4.1386 1.4013 0.0693 O 0 0 0 0 0 0 3.8751 -0.6923 0.9863 N 0 0 0 0 0 0 3.0921 -1.7910 1.2747 C 0 0 0 0 0 0 3.5734 -2.7882 1.8212 O 0 0 0 0 0 0 1.7643 -1.7618 0.9370 N 0 0 0 0 0 0 0.9066 -2.9157 1.2208 C 0 0 0 0 0 0 5.3019 -0.7761 1.3562 C 0 0 0 0 0 0 -3.4179 2.3219 -4.2747 H 0 0 0 0 0 0 -1.7799 2.0385 -3.6983 H 0 0 0 0 0 0 -2.9234 0.7026 -3.7914 H 0 0 0 0 0 0 -4.3556 1.8158 -2.0468 H 0 0 0 0 0 0 -3.2081 3.1182 -1.9122 H 0 0 0 0 0 0 -4.1643 1.0882 0.3669 H 0 0 0 0 0 0 -2.5834 0.7804 1.0679 H 0 0 0 0 0 0 -4.2451 5.1340 2.0735 H 0 0 0 0 0 0 -2.9661 4.7760 3.2424 H 0 0 0 0 0 0 -2.5579 5.0499 1.5415 H 0 0 0 0 0 0 -0.9378 2.5199 -1.3209 H 0 0 0 0 0 0 2.5573 2.7334 -1.4132 H 0 0 0 0 0 0 0.8910 3.1747 -1.6287 H 0 0 0 0 0 0 -0.4304 3.5172 0.8256 H 0 0 0 0 0 0 -0.3002 5.0465 2.7681 H 0 0 0 0 0 0 1.8574 6.1309 3.3640 H 0 0 0 0 0 0 3.8941 5.6743 2.0082 H 0 0 0 0 0 0 3.7793 4.1406 0.0655 H 0 0 0 0 0 0 1.3083 -3.8163 0.7543 H 0 0 0 0 0 0 0.8486 -3.0889 2.2961 H 0 0 0 0 0 0 -0.1108 -2.7835 0.8525 H 0 0 0 0 0 0 5.4090 -1.0174 2.4151 H 0 0 0 0 0 0 5.7923 -1.5654 0.7846 H 0 0 0 0 0 0 5.8696 0.1404 1.1900 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 3 5 1 0 0 0 3 10 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 7 8 2 0 0 0 7 9 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 42 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 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 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 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01044306 > 3_R_10_5_2_4 > -31.832 > 9.33816e-05 > 1 > 3_R_10_5_2_4 > 3_R_10_5_2_4 > ZINC01044306-349 $$$$ ZINC01044306 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.5166 -0.0900 -2.2113 C 0 0 0 0 0 0 -3.2321 1.0700 -1.5047 C 0 0 0 0 0 0 -2.6890 1.4192 -0.1025 C 0 0 2 0 0 0 -2.6859 0.5104 0.5008 H 0 0 0 0 0 0 -3.6118 2.4201 0.6364 C 0 0 0 0 0 0 -3.9533 3.5564 -0.1506 O 0 0 0 0 0 0 -3.1227 4.6036 -0.2515 C 0 0 0 0 0 0 -1.9798 4.6511 0.2037 O 0 0 0 0 0 0 -3.7168 5.7541 -1.0460 C 0 0 0 0 0 0 -1.3225 1.9290 -0.1472 N 0 0 0 0 0 0 -0.1723 1.2578 -0.0836 C 0 0 0 0 0 0 1.2761 -0.3922 -0.0181 C 0 0 0 0 0 0 1.9609 0.7641 0.0328 C 0 0 0 0 0 0 1.0597 1.8018 0.0118 N 0 0 0 0 0 0 1.3313 3.2476 0.1279 C 0 0 0 0 0 0 1.5322 3.6253 1.5850 C 0 0 0 0 0 0 0.4345 3.6461 2.4727 C 0 0 0 0 0 0 0.6233 3.9812 3.8273 C 0 0 0 0 0 0 1.9100 4.2991 4.3017 C 0 0 0 0 0 0 3.0064 4.2887 3.4190 C 0 0 0 0 0 0 2.8178 3.9558 2.0639 C 0 0 0 0 0 0 3.4525 0.7414 0.1001 C 0 0 0 0 0 0 4.0891 1.7923 0.0624 O 0 0 0 0 0 0 4.0070 -0.5036 0.1808 N 0 0 0 0 0 0 3.3027 -1.6853 0.1400 C 0 0 0 0 0 0 3.8691 -2.7745 0.2056 O 0 0 0 0 0 0 1.9400 -1.6390 0.0161 N 0 0 0 0 0 0 1.1762 -2.8914 -0.0512 C 0 0 0 0 0 0 5.4760 -0.6106 0.2920 C 0 0 0 0 0 0 -3.0219 -0.3237 -3.1498 H 0 0 0 0 0 0 -1.4883 0.1653 -2.4648 H 0 0 0 0 0 0 -2.5251 -0.9971 -1.6077 H 0 0 0 0 0 0 -4.2886 0.8102 -1.4136 H 0 0 0 0 0 0 -3.2055 1.9513 -2.1481 H 0 0 0 0 0 0 -4.5475 1.9182 0.8850 H 0 0 0 0 0 0 -3.1748 2.7284 1.5880 H 0 0 0 0 0 0 -3.9165 5.4442 -2.0714 H 0 0 0 0 0 0 -4.6519 6.0827 -0.5929 H 0 0 0 0 0 0 -3.0277 6.5985 -1.0659 H 0 0 0 0 0 0 -1.3077 2.9523 -0.0879 H 0 0 0 0 0 0 2.2117 3.4944 -0.4668 H 0 0 0 0 0 0 0.5074 3.8200 -0.2990 H 0 0 0 0 0 0 -0.5612 3.4203 2.1225 H 0 0 0 0 0 0 -0.2196 4.0066 4.5033 H 0 0 0 0 0 0 2.0545 4.5644 5.3396 H 0 0 0 0 0 0 3.9921 4.5464 3.7806 H 0 0 0 0 0 0 3.6689 3.9646 1.3975 H 0 0 0 0 0 0 1.5424 -3.5230 -0.8638 H 0 0 0 0 0 0 1.2876 -3.4565 0.8767 H 0 0 0 0 0 0 0.1107 -2.7393 -0.2185 H 0 0 0 0 0 0 5.7573 -1.2413 1.1378 H 0 0 0 0 0 0 5.8922 -1.0639 -0.6092 H 0 0 0 0 0 0 5.9923 0.3398 0.4387 H 0 0 0 0 0 0 -0.0548 -0.0816 -0.0934 N 0 3 0 0 0 0 -0.8324 -0.7233 -0.1617 H 0 0 0 0 0 0 1 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 10 1 0 0 0 5 6 1 0 0 0 5 35 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 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 14 1 0 0 0 11 54 2 0 0 0 12 27 1 0 0 0 12 13 2 0 0 0 12 54 1 0 0 0 13 14 1 0 0 0 13 22 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 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 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC01044306 > 3_R_10_5_2_4 > -11.4153 > 8.13823e-05 > 1 > 3_R_10_5_2_4 > 3_R_10_5_2_4 > ZINC01044306-350 $$$$ ZINC01050918 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.2266 5.6246 -0.2477 C 0 0 0 0 0 0 2.8937 5.1370 -0.2249 O 0 0 0 0 0 0 2.6875 3.7791 -0.0892 C 0 0 0 0 0 0 3.7407 2.8419 0.0479 C 0 0 0 0 0 0 3.4634 1.4679 0.1495 C 0 0 0 0 0 0 2.1336 1.0143 0.1204 C 0 0 0 0 0 0 1.0638 1.9272 0.0020 C 0 0 0 0 0 0 1.3475 3.3175 -0.1046 C 0 0 0 0 0 0 0.3353 4.2275 -0.2877 O 0 0 0 0 0 0 0.0146 4.9797 0.8735 C 0 0 0 0 0 0 -0.3014 1.3660 -0.0073 C 0 0 0 0 0 0 -1.3317 2.0214 0.3936 N 0 0 0 0 0 0 -2.5389 1.4104 0.3274 N 0 0 0 0 0 0 -3.6883 1.9816 0.7228 C 0 0 0 0 0 0 -3.7638 3.1356 1.1441 O 0 0 0 0 0 0 -4.9077 1.1570 0.5705 C 0 0 0 0 0 0 -6.1785 1.6456 0.4966 C 0 0 0 0 0 0 -6.9833 0.4735 0.3532 C 0 0 0 0 0 0 -6.2394 -0.6365 0.3544 N 0 0 0 0 0 0 -4.9675 -0.2130 0.4935 N 0 0 0 0 0 0 -4.1960 -0.8578 0.5820 H 0 0 0 0 0 0 -8.4465 0.3865 0.2190 C 0 0 0 0 0 0 -9.2308 1.5579 0.2452 C 0 0 0 0 0 0 -10.6300 1.4882 0.1165 C 0 0 0 0 0 0 -11.2781 0.2390 -0.0419 C 0 0 0 0 0 0 -10.5042 -0.9435 -0.0695 C 0 0 0 0 0 0 -9.0953 -0.8586 0.0611 C 0 0 0 0 0 0 -11.1860 -2.1334 -0.2260 O 0 0 0 0 0 0 -10.4417 -3.3416 -0.2485 C 0 0 0 0 0 0 -12.6446 0.0991 -0.1736 O 0 0 0 0 0 0 -13.4507 1.2666 -0.1457 C 0 0 0 0 0 0 4.7905 5.2064 -1.0826 H 0 0 0 0 0 0 4.2098 6.7072 -0.3722 H 0 0 0 0 0 0 4.7463 5.4090 0.6867 H 0 0 0 0 0 0 4.7742 3.1513 0.0679 H 0 0 0 0 0 0 4.2744 0.7606 0.2478 H 0 0 0 0 0 0 1.9408 -0.0459 0.2018 H 0 0 0 0 0 0 -0.9091 5.5320 0.7018 H 0 0 0 0 0 0 -0.1428 4.3330 1.7380 H 0 0 0 0 0 0 0.7947 5.7011 1.1160 H 0 0 0 0 0 0 -0.4137 0.3379 -0.3546 H 0 0 0 0 0 0 -2.5515 0.4976 -0.0936 H 0 0 0 0 0 0 -6.4726 2.6836 0.5374 H 0 0 0 0 0 0 -8.7645 2.5239 0.3654 H 0 0 0 0 0 0 -11.1850 2.4126 0.1430 H 0 0 0 0 0 0 -8.4860 -1.7481 0.0423 H 0 0 0 0 0 0 -11.1251 -4.1814 -0.3730 H 0 0 0 0 0 0 -9.7396 -3.3620 -1.0830 H 0 0 0 0 0 0 -9.9000 -3.4938 0.6860 H 0 0 0 0 0 0 -13.3545 1.7950 0.8036 H 0 0 0 0 0 0 -13.2020 1.9424 -0.9650 H 0 0 0 0 0 0 -14.4967 0.9825 -0.2596 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 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 42 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 43 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 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 30 1 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 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01050918 > 46.6953 > 0.000131698 > 1 > ZINC01050918-351 $$$$ ZINC01050918 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.3746 5.5202 0.0212 C 0 0 0 0 0 0 3.0232 5.0899 -0.0335 O 0 0 0 0 0 0 2.7549 3.7385 0.0487 C 0 0 0 0 0 0 3.7602 2.7539 0.2101 C 0 0 0 0 0 0 3.4214 1.3910 0.2576 C 0 0 0 0 0 0 2.0770 0.9961 0.1491 C 0 0 0 0 0 0 1.0527 1.9560 0.0031 C 0 0 0 0 0 0 1.3994 3.3356 -0.0476 C 0 0 0 0 0 0 0.4396 4.2966 -0.2502 O 0 0 0 0 0 0 0.0790 5.0091 0.9238 C 0 0 0 0 0 0 -0.3309 1.4485 -0.0904 C 0 0 0 0 0 0 -1.3631 2.1490 0.2175 N 0 0 0 0 0 0 -2.5773 1.5621 0.0835 N 0 0 0 0 0 0 -3.7466 2.1296 0.4025 C 0 0 0 0 0 0 -3.8772 3.2580 0.8815 O 0 0 0 0 0 0 -4.9263 1.2398 0.1234 C 0 0 0 0 0 0 -6.2563 1.6825 0.3864 C 0 0 0 0 0 0 -7.0439 0.6273 0.0206 C 0 0 0 0 0 0 -6.1923 -0.3553 -0.4358 N 0 0 0 0 0 0 -4.8932 0.0037 -0.3754 N 0 0 0 0 0 0 -6.4845 -1.2503 -0.8044 H 0 0 0 0 0 0 -8.4952 0.4608 0.0389 C 0 0 0 0 0 0 -9.3319 1.5935 0.0051 C 0 0 0 0 0 0 -10.7313 1.4543 0.0147 C 0 0 0 0 0 0 -11.3258 0.1701 0.0630 C 0 0 0 0 0 0 -10.4981 -0.9749 0.1051 C 0 0 0 0 0 0 -9.0890 -0.8192 0.0916 C 0 0 0 0 0 0 -11.1306 -2.2004 0.1574 O 0 0 0 0 0 0 -10.3387 -3.3730 0.2675 C 0 0 0 0 0 0 -12.6890 -0.0403 0.0744 O 0 0 0 0 0 0 -13.5494 1.0882 0.0416 C 0 0 0 0 0 0 4.9605 5.1015 -0.7981 H 0 0 0 0 0 0 4.4089 6.6056 -0.0716 H 0 0 0 0 0 0 4.8389 5.2566 0.9724 H 0 0 0 0 0 0 4.8031 3.0181 0.2912 H 0 0 0 0 0 0 4.1957 0.6467 0.3757 H 0 0 0 0 0 0 1.8361 -0.0566 0.1897 H 0 0 0 0 0 0 -0.7967 5.6244 0.7180 H 0 0 0 0 0 0 -0.1770 4.3314 1.7395 H 0 0 0 0 0 0 0.8801 5.6685 1.2577 H 0 0 0 0 0 0 -0.4596 0.4161 -0.4195 H 0 0 0 0 0 0 -2.6202 0.6267 -0.2964 H 0 0 0 0 0 0 -6.5620 2.6368 0.7897 H 0 0 0 0 0 0 -8.8986 2.5823 -0.0362 H 0 0 0 0 0 0 -11.3275 2.3528 -0.0164 H 0 0 0 0 0 0 -8.4444 -1.6813 0.1351 H 0 0 0 0 0 0 -10.9933 -4.2425 0.3269 H 0 0 0 0 0 0 -9.6968 -3.5038 -0.6045 H 0 0 0 0 0 0 -9.7277 -3.3590 1.1711 H 0 0 0 0 0 0 -13.3986 1.7302 0.9105 H 0 0 0 0 0 0 -13.4086 1.6709 -0.8697 H 0 0 0 0 0 0 -14.5853 0.7498 0.0587 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 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 13 14 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 20 2 0 0 0 17 43 1 0 0 0 17 18 2 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 21 1 0 0 0 19 20 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 30 1 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 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01050918 > 56.4263 > 7.03652e-05 > 1 > ZINC01050918-352 $$$$ ZINC01050962 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.1449 -0.8884 -7.1424 C 0 0 0 0 0 0 -3.1655 -1.0486 -6.0132 C 0 0 0 0 0 0 -2.9749 0.0046 -5.0882 O 0 0 0 0 0 0 -3.7267 0.0732 -3.9803 C 0 0 0 0 0 0 -4.6003 -0.7476 -3.6982 O 0 0 0 0 0 0 -3.3640 1.2371 -3.1321 C 0 0 0 0 0 0 -3.9619 1.5967 -1.9815 C 0 0 0 0 0 0 -3.3366 2.7373 -1.4649 N 0 0 0 0 0 0 -2.3253 3.1342 -2.2583 C 0 0 0 0 0 0 -1.5640 4.0785 -2.0425 O 0 0 0 0 0 0 -2.2352 2.2071 -3.4752 C 0 0 2 0 0 0 -2.5887 3.0520 -4.7072 C 0 0 0 0 0 0 -3.8931 3.5743 -4.9018 C 0 0 0 0 0 0 -4.1943 4.3419 -6.0420 C 0 0 0 0 0 0 -3.1968 4.5970 -6.9995 C 0 0 0 0 0 0 -1.8997 4.0859 -6.8106 C 0 0 0 0 0 0 -1.5909 3.3178 -5.6709 C 0 0 0 0 0 0 -0.3073 2.8488 -5.5443 O 0 0 0 0 0 0 0.0010 1.8861 -4.6187 C 0 0 0 0 0 0 -0.8493 1.5285 -3.6173 C 0 0 0 0 0 0 -0.4653 0.4334 -2.6610 C 0 0 0 0 0 0 0.3129 -0.4855 -2.9350 O 0 0 0 0 0 0 -1.0717 0.5304 -1.4635 O 0 0 0 0 0 0 -0.8331 -0.4465 -0.4664 C 0 0 0 0 0 0 -1.6777 -0.1051 0.7637 C 0 0 0 0 0 0 1.2653 1.3757 -4.8540 N 0 0 0 0 0 0 -3.7148 3.4300 -0.2335 C 0 0 0 0 0 0 -4.7512 4.5213 -0.5080 C 0 0 0 0 0 0 -5.3248 4.6341 -1.5931 O 0 0 0 0 0 0 -4.9610 5.2977 0.5610 O 0 0 0 0 0 0 -5.8866 6.3659 0.4622 C 0 0 0 0 0 0 -5.1494 0.9551 -1.2701 C 0 0 0 0 0 0 -2.2547 -1.6808 -7.8824 H 0 0 0 0 0 0 -2.2728 0.0679 -7.6505 H 0 0 0 0 0 0 -1.1262 -0.9269 -6.7554 H 0 0 0 0 0 0 -3.0332 -2.0108 -5.5163 H 0 0 0 0 0 0 -4.1814 -1.0160 -6.4096 H 0 0 0 0 0 0 -4.6746 3.4011 -4.1752 H 0 0 0 0 0 0 -5.1904 4.7383 -6.1777 H 0 0 0 0 0 0 -3.4233 5.1881 -7.8748 H 0 0 0 0 0 0 -1.1304 4.2848 -7.5419 H 0 0 0 0 0 0 -1.0969 -1.4360 -0.8433 H 0 0 0 0 0 0 0.2267 -0.4622 -0.2078 H 0 0 0 0 0 0 -1.4195 0.8793 1.1547 H 0 0 0 0 0 0 -2.7402 -0.1033 0.5207 H 0 0 0 0 0 0 -1.5174 -0.8342 1.5579 H 0 0 0 0 0 0 1.7601 1.6040 -5.7033 H 0 0 0 0 0 0 1.5507 0.5207 -4.3885 H 0 0 0 0 0 0 -4.0877 2.7341 0.5152 H 0 0 0 0 0 0 -2.8311 3.9001 0.1995 H 0 0 0 0 0 0 -6.8843 5.9953 0.2229 H 0 0 0 0 0 0 -5.9398 6.9015 1.4099 H 0 0 0 0 0 0 -5.5833 7.0720 -0.3120 H 0 0 0 0 0 0 -5.5384 1.5365 -0.4373 H 0 0 0 0 0 0 -5.9728 0.8269 -1.9737 H 0 0 0 0 0 0 -4.8744 -0.0324 -0.8988 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 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 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 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 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 23 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 44 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 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC01050962 > 11_R_9_20_6_12 > 19.5445 > 9.27542e-05 > 1 > 11_R_9_20_6_12 > 11_R_9_20_6_12 > ZINC01050962-353 $$$$ ZINC01051052 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.0103 3.6888 -6.5065 C 0 0 0 0 0 0 -3.4152 2.9890 -5.2819 C 0 0 0 0 0 0 -2.8169 3.9568 -4.4374 O 0 0 0 0 0 0 -2.2117 3.5550 -3.3127 C 0 0 0 0 0 0 -2.1591 2.3933 -2.9046 O 0 0 0 0 0 0 -1.5973 4.7237 -2.5359 C 0 0 0 0 0 0 -0.6201 4.2470 -1.4677 C 0 0 0 0 0 0 0.6286 3.7531 -1.5638 C 0 0 0 0 0 0 1.1816 3.4465 -0.1733 C 0 0 1 0 0 0 1.2854 1.9256 0.0186 C 0 0 0 0 0 0 0.1918 1.0657 -0.2623 C 0 0 0 0 0 0 0.3119 -0.3270 -0.1033 C 0 0 0 0 0 0 1.5290 -0.8801 0.3307 C 0 0 0 0 0 0 2.6229 -0.0366 0.5959 C 0 0 0 0 0 0 2.5092 1.3586 0.4371 C 0 0 0 0 0 0 3.6261 2.1148 0.6841 O 0 0 0 0 0 0 3.6084 3.4790 0.5595 C 0 0 0 0 0 0 2.5120 4.1771 0.1480 C 0 0 0 0 0 0 2.5486 5.6867 0.1316 C 0 0 0 0 0 0 3.3848 6.3680 0.7341 O 0 0 0 0 0 0 1.5744 6.2536 -0.6033 O 0 0 0 0 0 0 1.4968 7.6659 -0.6952 C 0 0 0 0 0 0 4.8426 4.0009 0.9035 N 0 0 0 0 0 0 0.0008 3.9489 0.6752 C 0 0 0 0 0 0 -0.0218 3.9915 1.9022 O 0 0 0 0 0 0 -0.9821 4.3600 -0.1318 N 0 0 0 0 0 0 1.4007 3.5665 -2.8173 C 0 0 0 0 0 0 1.0181 3.9393 -3.9277 O 0 0 0 0 0 0 2.5782 2.9648 -2.6005 O 0 0 0 0 0 0 3.4569 2.7047 -3.6775 C 0 0 0 0 0 0 4.7180 2.0423 -3.1177 C 0 0 0 0 0 0 -4.7695 4.4140 -6.2133 H 0 0 0 0 0 0 -3.2390 4.2163 -7.0682 H 0 0 0 0 0 0 -4.4772 2.9668 -7.1764 H 0 0 0 0 0 0 -2.6682 2.2570 -5.5931 H 0 0 0 0 0 0 -4.1940 2.4526 -4.7378 H 0 0 0 0 0 0 -2.4025 5.2986 -2.0797 H 0 0 0 0 0 0 -1.0814 5.3860 -3.2317 H 0 0 0 0 0 0 -0.7521 1.4642 -0.6068 H 0 0 0 0 0 0 -0.5303 -0.9692 -0.3175 H 0 0 0 0 0 0 1.6265 -1.9487 0.4542 H 0 0 0 0 0 0 3.5624 -0.4595 0.9190 H 0 0 0 0 0 0 1.3510 8.1115 0.2897 H 0 0 0 0 0 0 2.4074 8.0774 -1.1327 H 0 0 0 0 0 0 0.6558 7.9511 -1.3269 H 0 0 0 0 0 0 5.4801 3.4318 1.4404 H 0 0 0 0 0 0 4.8902 4.9964 1.0985 H 0 0 0 0 0 0 -1.8644 4.7298 0.1844 H 0 0 0 0 0 0 2.9724 2.0503 -4.4035 H 0 0 0 0 0 0 3.7107 3.6360 -4.1859 H 0 0 0 0 0 0 5.4303 1.8230 -3.9127 H 0 0 0 0 0 0 5.2102 2.6911 -2.3922 H 0 0 0 0 0 0 4.4752 1.1062 -2.6139 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 24 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 17 1 0 0 0 17 18 2 0 0 0 17 23 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 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01051052 > 9_R_24_8_18_10 > 26.2462 > 0.000153083 > 1 > 9_R_24_8_18_10 > 9_R_24_8_18_10 > ZINC01051052-354 $$$$ ZINC01051054 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.5796 -1.7329 3.0656 C 0 0 0 0 0 0 -5.9882 -2.8911 2.2581 C 0 0 0 0 0 0 -4.6196 -2.6224 2.0242 O 0 0 0 0 0 0 -3.9200 -3.4093 1.1979 C 0 0 0 0 0 0 -4.3440 -4.4213 0.6408 O 0 0 0 0 0 0 -2.4852 -2.9272 0.9750 C 0 0 0 0 0 0 -2.4695 -1.5187 0.3935 C 0 0 0 0 0 0 -2.5641 -0.3095 0.9782 C 0 0 0 0 0 0 -2.4886 0.7938 -0.0756 C 0 0 2 0 0 0 -1.2075 1.6207 0.1005 C 0 0 0 0 0 0 0.0661 1.0031 0.1915 C 0 0 0 0 0 0 1.2279 1.7758 0.3736 C 0 0 0 0 0 0 1.1300 3.1746 0.4743 C 0 0 0 0 0 0 -0.1310 3.7932 0.3969 C 0 0 0 0 0 0 -1.2977 3.0251 0.2147 C 0 0 0 0 0 0 -2.4949 3.6933 0.1723 O 0 0 0 0 0 0 -3.6807 3.0312 -0.0125 C 0 0 0 0 0 0 -3.7619 1.6734 -0.1236 C 0 0 0 0 0 0 -5.0620 0.9574 -0.3917 C 0 0 0 0 0 0 -5.2786 -0.2179 -0.0894 O 0 0 0 0 0 0 -5.9926 1.7161 -1.0115 O 0 0 0 0 0 0 -7.2389 1.1387 -1.3628 C 0 0 0 0 0 0 -4.7215 3.9423 -0.0394 N 0 0 0 0 0 0 -2.3316 -0.0807 -1.3319 C 0 0 0 0 0 0 -2.2631 0.3438 -2.4825 O 0 0 0 0 0 0 -2.3114 -1.3688 -0.9775 N 0 0 0 0 0 0 -2.6452 -0.0429 2.4366 C 0 0 0 0 0 0 -2.4357 -0.8866 3.3096 O 0 0 0 0 0 0 -2.9360 1.2391 2.7002 O 0 0 0 0 0 0 -3.0041 1.6930 4.0378 C 0 0 0 0 0 0 -3.2827 3.1979 4.0203 C 0 0 0 0 0 0 -7.6365 -1.9010 3.2703 H 0 0 0 0 0 0 -6.0641 -1.6191 4.0195 H 0 0 0 0 0 0 -6.4870 -0.7934 2.5200 H 0 0 0 0 0 0 -6.5171 -2.9934 1.3091 H 0 0 0 0 0 0 -6.0932 -3.8318 2.8001 H 0 0 0 0 0 0 -1.9853 -3.6170 0.2955 H 0 0 0 0 0 0 -1.9403 -2.9556 1.9185 H 0 0 0 0 0 0 0.1641 -0.0703 0.1204 H 0 0 0 0 0 0 2.1937 1.2951 0.4362 H 0 0 0 0 0 0 2.0187 3.7726 0.6137 H 0 0 0 0 0 0 -0.2093 4.8670 0.4812 H 0 0 0 0 0 0 -7.8668 1.8792 -1.8578 H 0 0 0 0 0 0 -7.0985 0.2996 -2.0456 H 0 0 0 0 0 0 -7.7653 0.7815 -0.4766 H 0 0 0 0 0 0 -5.5994 3.6481 -0.4486 H 0 0 0 0 0 0 -4.5013 4.9195 -0.1659 H 0 0 0 0 0 0 -2.2466 -2.1414 -1.6222 H 0 0 0 0 0 0 -3.7952 1.1632 4.5703 H 0 0 0 0 0 0 -2.0630 1.4881 4.5503 H 0 0 0 0 0 0 -2.4921 3.7335 3.4936 H 0 0 0 0 0 0 -4.2241 3.4150 3.5148 H 0 0 0 0 0 0 -3.3430 3.5957 5.0331 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 26 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 27 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 24 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 17 1 0 0 0 17 18 2 0 0 0 17 23 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 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC01051054 > 9_S_24_8_18_10 > 24.2994 > 4.79586e-05 > 1 > 9_S_24_8_18_10 > 9_S_24_8_18_10 > ZINC01051054-355 $$$$ ZINC01051283 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.2268 -0.9399 -7.0967 C 0 0 0 0 0 0 -3.2610 -1.0270 -5.9718 C 0 0 0 0 0 0 -3.0214 0.0310 -5.0637 O 0 0 0 0 0 0 -3.7729 0.1557 -3.9604 C 0 0 0 0 0 0 -4.6927 -0.6111 -3.6733 O 0 0 0 0 0 0 -3.3533 1.3125 -3.1281 C 0 0 0 0 0 0 -3.9183 1.7046 -1.9716 C 0 0 0 0 0 0 -3.2453 2.8273 -1.4725 N 0 0 0 0 0 0 -2.2412 3.1866 -2.2982 C 0 0 0 0 0 0 -1.4542 4.1186 -2.1249 O 0 0 0 0 0 0 -2.1988 2.2387 -3.5015 C 0 0 2 0 0 0 -2.5370 3.0723 -4.7459 C 0 0 0 0 0 0 -3.8361 3.5995 -4.9604 C 0 0 0 0 0 0 -4.1206 4.3562 -6.1123 C 0 0 0 0 0 0 -3.1108 4.5959 -7.0612 C 0 0 0 0 0 0 -1.8194 4.0777 -6.8537 C 0 0 0 0 0 0 -1.5281 3.3190 -5.7033 C 0 0 0 0 0 0 -0.2512 2.8363 -5.5604 O 0 0 0 0 0 0 0.0276 1.8563 -4.6435 C 0 0 0 0 0 0 -0.8350 1.5175 -3.6463 C 0 0 0 0 0 0 -0.4852 0.4070 -2.6962 C 0 0 0 0 0 0 0.2460 -0.5460 -2.9824 O 0 0 0 0 0 0 -1.0661 0.5349 -1.4895 O 0 0 0 0 0 0 -0.8545 -0.4473 -0.4917 C 0 0 0 0 0 0 -1.6621 -0.0620 0.7503 C 0 0 0 0 0 0 1.2768 1.3106 -4.8797 N 0 0 0 0 0 0 -3.5602 3.5017 -0.2106 C 0 0 0 0 0 0 -4.6797 4.5102 -0.3850 C 0 0 0 0 0 0 -5.8023 4.5362 0.3494 C 0 0 0 0 0 0 -5.1110 1.1013 -1.2348 C 0 0 0 0 0 0 -2.3016 0.0125 -7.6223 H 0 0 0 0 0 0 -1.2138 -1.0247 -6.7022 H 0 0 0 0 0 0 -2.3733 -1.7385 -7.8236 H 0 0 0 0 0 0 -3.1817 -1.9859 -5.4576 H 0 0 0 0 0 0 -4.2714 -0.9489 -6.3756 H 0 0 0 0 0 0 -4.6270 3.4322 -4.2437 H 0 0 0 0 0 0 -5.1131 4.7546 -6.2669 H 0 0 0 0 0 0 -3.3240 5.1779 -7.9458 H 0 0 0 0 0 0 -1.0415 4.2621 -7.5797 H 0 0 0 0 0 0 -1.1688 -1.4255 -0.8588 H 0 0 0 0 0 0 0.2078 -0.5092 -0.2506 H 0 0 0 0 0 0 -1.3540 0.9122 1.1307 H 0 0 0 0 0 0 -2.7275 -0.0133 0.5250 H 0 0 0 0 0 0 -1.5214 -0.7930 1.5463 H 0 0 0 0 0 0 1.7825 1.5335 -5.7241 H 0 0 0 0 0 0 1.5362 0.4436 -4.4214 H 0 0 0 0 0 0 -3.7929 2.7770 0.5693 H 0 0 0 0 0 0 -2.6812 4.0391 0.1503 H 0 0 0 0 0 0 -4.5339 5.2542 -1.1565 H 0 0 0 0 0 0 -5.9820 3.8131 1.1319 H 0 0 0 0 0 0 -6.5613 5.2858 0.1772 H 0 0 0 0 0 0 -5.4465 1.6802 -0.3776 H 0 0 0 0 0 0 -5.9610 1.0205 -1.9131 H 0 0 0 0 0 0 -4.8664 0.0966 -0.8891 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 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 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 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 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 23 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 42 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 27 28 1 0 0 0 27 47 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 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01051283 > 11_R_9_20_6_12 > 44.2389 > 9.00346e-05 > 1 > 11_R_9_20_6_12 > 11_R_9_20_6_12 > ZINC01051283-356 $$$$ ZINC01055150 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -3.5062 2.5178 -0.1742 C 0 0 0 0 0 0 -2.4425 1.4282 -0.0309 C 0 0 0 0 0 0 -1.1671 2.0508 -0.0368 O 0 0 0 0 0 0 -0.0445 1.2577 0.0892 C 0 0 0 0 0 0 -0.0857 -0.1512 0.2181 C 0 0 0 0 0 0 1.1021 -0.9019 0.3390 C 0 0 0 0 0 0 2.3470 -0.2317 0.3546 C 0 0 0 0 0 0 2.4117 1.1752 0.2178 C 0 0 0 0 0 0 1.2106 1.9070 0.0892 C 0 0 0 0 0 0 1.2704 3.2693 -0.0511 O 0 0 0 0 0 0 1.1259 3.9625 1.1760 C 0 0 0 0 0 0 1.2302 5.4632 0.9004 C 0 0 0 0 0 0 3.5914 1.8914 0.2150 O 0 0 0 0 0 0 4.8192 1.1791 0.1868 C 0 0 0 0 0 0 5.9573 2.1938 0.0685 C 0 0 0 0 0 0 1.0230 -2.3949 0.4864 C 0 0 0 0 0 0 0.0298 -2.9186 0.9883 O 0 0 0 0 0 0 2.0770 -3.0580 -0.0150 N 0 0 0 0 0 0 2.3428 -4.3908 -0.0455 C 0 0 0 0 0 0 3.5787 -4.9581 -0.3016 C 0 0 0 0 0 0 3.5364 -6.3898 -0.3414 C 0 0 0 0 0 0 2.2953 -6.9032 -0.0815 C 0 0 0 0 0 0 1.1353 -5.6425 0.1979 S 0 0 0 0 0 0 4.8226 -4.1569 -0.5458 C 0 0 0 0 0 0 4.8109 -2.9800 -0.8970 O 0 0 0 0 0 0 5.9677 -4.7723 -0.2754 N 0 0 0 0 0 0 -3.4458 3.2307 0.6483 H 0 0 0 0 0 0 -3.3744 3.0693 -1.1053 H 0 0 0 0 0 0 -4.5080 2.0887 -0.1756 H 0 0 0 0 0 0 -2.5262 0.7223 -0.8587 H 0 0 0 0 0 0 -2.5978 0.8846 0.9023 H 0 0 0 0 0 0 -1.0242 -0.6854 0.2252 H 0 0 0 0 0 0 3.2513 -0.8066 0.4800 H 0 0 0 0 0 0 0.1622 3.7333 1.6336 H 0 0 0 0 0 0 1.9052 3.6557 1.8757 H 0 0 0 0 0 0 2.1942 5.7091 0.4550 H 0 0 0 0 0 0 0.4497 5.7852 0.2109 H 0 0 0 0 0 0 1.1263 6.0379 1.8205 H 0 0 0 0 0 0 4.9419 0.5966 1.1010 H 0 0 0 0 0 0 4.8473 0.4951 -0.6632 H 0 0 0 0 0 0 5.9546 2.8821 0.9138 H 0 0 0 0 0 0 6.9257 1.6946 0.0425 H 0 0 0 0 0 0 5.8578 2.7835 -0.8431 H 0 0 0 0 0 0 2.8086 -2.4734 -0.3975 H 0 0 0 0 0 0 4.4051 -6.9923 -0.5604 H 0 0 0 0 0 0 1.9804 -7.9365 -0.0442 H 0 0 0 0 0 0 5.9643 -5.7124 0.0817 H 0 0 0 0 0 0 6.8227 -4.2550 -0.4006 H 0 0 0 0 0 0 1 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 16 1 0 0 0 7 8 2 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 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 36 1 0 0 0 12 37 1 0 0 0 12 38 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 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 24 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 24 25 2 0 0 0 24 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC01055150 > -9.17216 > 0.000128755 > 1 > ZINC01055150-357 $$$$ ZINC01062369 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.4668 7.6744 4.0930 C 0 0 0 0 0 0 -5.4185 8.4871 2.7928 C 0 0 0 0 0 0 -6.2517 7.9009 1.8015 O 0 0 0 0 0 0 -5.7749 6.9611 0.9601 C 0 0 0 0 0 0 -4.6061 6.5660 1.0233 O 0 0 0 0 0 0 -6.7747 6.4394 0.0054 C 0 0 0 0 0 0 -8.0461 7.0559 -0.3074 C 0 0 0 0 0 0 -8.7734 6.3266 -1.2131 C 0 0 0 0 0 0 -7.9399 4.8984 -1.7211 S 0 0 0 0 0 0 -6.5613 5.2616 -0.7010 C 0 0 0 0 0 0 -5.4534 4.4694 -0.6303 N 0 0 0 0 0 0 -5.1487 3.3275 -1.2694 C 0 0 0 0 0 0 -5.9052 2.6962 -2.0049 O 0 0 0 0 0 0 -3.7871 2.7817 -0.9393 C 0 0 0 0 0 0 -3.5755 1.3865 -0.9252 C 0 0 0 0 0 0 -2.3049 0.8566 -0.6274 C 0 0 0 0 0 0 -1.2183 1.7127 -0.3526 C 0 0 0 0 0 0 -1.4243 3.1103 -0.3775 C 0 0 0 0 0 0 -2.6952 3.6409 -0.6732 C 0 0 0 0 0 0 -0.0205 1.1625 -0.0770 N 0 0 0 0 0 0 1.5298 1.8835 0.1202 S 0 0 0 0 0 0 1.3721 2.9737 1.0904 O 0 0 0 0 0 0 2.4422 0.7616 0.3684 O 0 0 0 0 0 0 1.8840 2.5770 -1.5234 C 0 0 0 0 0 0 -10.1280 6.6665 -1.7420 C 0 0 0 0 0 0 -10.8216 7.7358 -0.8849 C 0 0 0 0 0 0 -9.8438 8.8642 -0.5159 C 0 0 0 0 0 0 -8.6104 8.3446 0.2524 C 0 0 0 0 0 0 -4.8607 8.1464 4.8663 H 0 0 0 0 0 0 -6.4869 7.5956 4.4694 H 0 0 0 0 0 0 -5.0836 6.6646 3.9431 H 0 0 0 0 0 0 -4.3918 8.5912 2.4381 H 0 0 0 0 0 0 -5.7819 9.4969 2.9837 H 0 0 0 0 0 0 -4.7264 4.8073 -0.0141 H 0 0 0 0 0 0 -4.3970 0.7177 -1.1425 H 0 0 0 0 0 0 -2.1767 -0.2161 -0.6207 H 0 0 0 0 0 0 -0.6196 3.7968 -0.1615 H 0 0 0 0 0 0 -2.8159 4.7146 -0.6953 H 0 0 0 0 0 0 -0.0174 0.1726 0.1111 H 0 0 0 0 0 0 1.1394 3.3290 -1.7699 H 0 0 0 0 0 0 2.8717 3.0325 -1.4924 H 0 0 0 0 0 0 1.8715 1.7744 -2.2570 H 0 0 0 0 0 0 -10.0236 7.0310 -2.7645 H 0 0 0 0 0 0 -10.7480 5.7708 -1.7969 H 0 0 0 0 0 0 -11.6959 8.1289 -1.4048 H 0 0 0 0 0 0 -11.1880 7.2763 0.0342 H 0 0 0 0 0 0 -9.5090 9.3406 -1.4385 H 0 0 0 0 0 0 -10.3472 9.6394 0.0625 H 0 0 0 0 0 0 -7.8548 9.1306 0.2536 H 0 0 0 0 0 0 -8.8912 8.1872 1.2945 H 0 0 0 0 0 0 1 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 2 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 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 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 20 21 1 0 0 0 20 39 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 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 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 > ZINC01062369 > -33.5806 > 0.000129633 > 1 > ZINC01062369-358 $$$$ ZINC01065571 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -0.1202 3.7056 -5.1884 C 0 0 0 0 0 0 -0.9654 3.7103 -3.9293 C 0 0 0 0 0 0 -0.8726 2.6289 -3.0276 C 0 0 0 0 0 0 -1.6504 2.6238 -1.8567 C 0 0 0 0 0 0 -2.5149 3.6948 -1.5701 C 0 0 0 0 0 0 -2.6083 4.7760 -2.4686 C 0 0 0 0 0 0 -1.8345 4.7942 -3.6587 C 0 0 0 0 0 0 -1.8734 5.8192 -4.5800 O 0 0 0 0 0 0 -2.7938 6.8880 -4.3622 C 0 0 0 0 0 0 -2.7380 7.8794 -5.5271 C 0 0 0 0 0 0 -3.4762 8.8625 -5.5074 O 0 0 0 0 0 0 -1.8539 7.6046 -6.5023 N 0 0 0 0 0 0 -1.5462 8.3184 -7.7017 C 0 0 0 0 0 0 -2.5076 9.1772 -8.2934 C 0 0 0 0 0 0 -2.2258 9.8804 -9.4761 C 0 0 0 0 0 0 -0.9780 9.7300 -10.0976 C 0 0 0 0 0 0 -0.0185 8.8687 -9.5379 C 0 0 0 0 0 0 -0.2784 8.1447 -8.3443 C 0 0 0 0 0 0 0.7889 7.2265 -7.8101 C 0 0 0 0 0 0 0.6153 6.4245 -6.8892 O 0 0 0 0 0 0 1.9726 7.3582 -8.4403 O 0 0 0 0 0 0 3.0705 6.5580 -8.0375 C 0 0 0 0 0 0 -1.4953 1.2610 -0.7048 S 0 0 0 0 0 0 -1.8909 0.0180 -1.3789 O 0 0 0 0 0 0 -2.0943 1.6528 0.5791 O 0 0 0 0 0 0 0.1955 1.1599 -0.4545 N 0 0 1 0 0 0 0.8358 2.2094 0.3363 C 0 0 0 0 0 0 2.3632 2.0237 0.3450 C 0 0 0 0 0 0 3.0498 3.2222 1.0142 C 0 0 0 0 0 0 2.7779 0.7114 1.0320 C 0 0 0 0 0 0 -0.7175 3.9892 -6.0555 H 0 0 0 0 0 0 0.6994 4.4171 -5.0889 H 0 0 0 0 0 0 0.3039 2.7202 -5.3820 H 0 0 0 0 0 0 -0.2104 1.7966 -3.2171 H 0 0 0 0 0 0 -3.1002 3.6811 -0.6621 H 0 0 0 0 0 0 -3.2819 5.5802 -2.2154 H 0 0 0 0 0 0 -3.8141 6.5091 -4.2861 H 0 0 0 0 0 0 -2.5512 7.4218 -3.4423 H 0 0 0 0 0 0 -1.2596 6.8090 -6.2922 H 0 0 0 0 0 0 -3.4860 9.3107 -7.8569 H 0 0 0 0 0 0 -2.9720 10.5334 -9.9052 H 0 0 0 0 0 0 -0.7586 10.2696 -11.0079 H 0 0 0 0 0 0 0.9248 8.7716 -10.0553 H 0 0 0 0 0 0 3.3237 6.7434 -6.9928 H 0 0 0 0 0 0 2.8437 5.4979 -8.1581 H 0 0 0 0 0 0 3.9438 6.7914 -8.6464 H 0 0 0 0 0 0 0.4081 0.2324 -0.0927 H 0 0 0 0 0 0 0.5752 3.1795 -0.0897 H 0 0 0 0 0 0 0.4339 2.1933 1.3513 H 0 0 0 0 0 0 2.7087 1.9881 -0.6899 H 0 0 0 0 0 0 2.7485 3.3222 2.0576 H 0 0 0 0 0 0 4.1351 3.1192 0.9902 H 0 0 0 0 0 0 2.8002 4.1541 0.5058 H 0 0 0 0 0 0 2.3785 -0.1595 0.5123 H 0 0 0 0 0 0 3.8628 0.6033 1.0477 H 0 0 0 0 0 0 2.4269 0.6742 2.0639 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 23 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 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 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 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 2 0 0 0 19 21 1 0 0 0 21 22 1 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 2 0 0 0 23 26 1 0 0 0 26 27 1 0 0 0 26 47 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 30 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01065571 > -3.05659 > 7.33823e-05 > 1 > 26_R_23_27_47 > 26_R_23_27_47 > ZINC01065571-359 $$$$ ZINC01070264 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.7846 5.1182 0.3949 C 0 0 0 0 0 0 -2.7579 3.5721 0.3277 C 0 0 0 0 0 0 -3.6060 3.1787 -0.9011 C 0 0 0 0 0 0 -3.4326 3.0721 1.6233 C 0 0 0 0 0 0 -1.3225 2.9958 0.2046 C 0 0 0 0 0 0 -0.2039 3.8698 0.1639 C 0 0 0 0 0 0 1.1059 3.3714 0.0517 C 0 0 0 0 0 0 1.3373 1.9908 -0.0196 C 0 0 0 0 0 0 0.2471 1.1060 0.0184 C 0 0 0 0 0 0 -1.0841 1.5888 0.1296 C 0 0 0 0 0 0 -2.1651 0.7328 0.1668 O 0 0 0 0 0 0 -1.9463 -0.6691 0.0987 C 0 0 0 0 0 0 2.4958 4.5011 -0.0066 S 0 0 0 0 0 0 2.0532 5.8433 0.4078 O 0 0 0 0 0 0 3.6759 3.8644 0.5999 O 0 0 0 0 0 0 2.8401 4.6372 -1.6861 N 0 0 0 0 0 0 2.7118 5.7685 -2.4657 C 0 0 0 0 0 0 3.0760 5.4016 -3.7294 C 0 0 0 0 0 0 3.3929 4.0193 -3.6059 C 0 0 0 0 0 0 3.2514 3.5503 -2.3878 N 0 0 0 0 0 0 3.7662 3.2267 -4.6072 N 0 0 0 0 0 0 3.1161 6.2629 -4.9256 C 0 0 0 0 0 0 2.1105 7.2290 -5.1455 C 0 0 0 0 0 0 2.1386 8.0615 -6.2814 C 0 0 0 0 0 0 3.1864 7.9481 -7.2268 C 0 0 0 0 0 0 4.1941 6.9912 -7.0040 C 0 0 0 0 0 0 4.1618 6.1604 -5.8680 C 0 0 0 0 0 0 3.2954 8.7178 -8.3639 O 0 0 0 0 0 0 2.2970 9.6976 -8.6076 C 0 0 0 0 0 0 -2.3619 5.5722 -0.5023 H 0 0 0 0 0 0 -3.8051 5.4934 0.4818 H 0 0 0 0 0 0 -2.2397 5.4972 1.2606 H 0 0 0 0 0 0 -3.7532 2.1040 -0.9892 H 0 0 0 0 0 0 -4.6009 3.6227 -0.8560 H 0 0 0 0 0 0 -3.1384 3.5178 -1.8259 H 0 0 0 0 0 0 -2.8410 3.3356 2.5007 H 0 0 0 0 0 0 -4.4217 3.5123 1.7522 H 0 0 0 0 0 0 -3.5721 1.9929 1.6407 H 0 0 0 0 0 0 -0.3110 4.9408 0.2181 H 0 0 0 0 0 0 2.3496 1.6228 -0.1118 H 0 0 0 0 0 0 0.4675 0.0518 -0.0428 H 0 0 0 0 0 0 -1.4669 -0.9539 -0.8388 H 0 0 0 0 0 0 -1.3456 -1.0215 0.9382 H 0 0 0 0 0 0 -2.9064 -1.1829 0.1447 H 0 0 0 0 0 0 2.3909 6.7127 -2.0516 H 0 0 0 0 0 0 3.6823 3.5411 -5.5617 H 0 0 0 0 0 0 3.8451 2.2345 -4.4484 H 0 0 0 0 0 0 1.2979 7.3325 -4.4417 H 0 0 0 0 0 0 1.3428 8.7795 -6.4041 H 0 0 0 0 0 0 5.0044 6.8982 -7.7121 H 0 0 0 0 0 0 4.9593 5.4472 -5.7165 H 0 0 0 0 0 0 1.3115 9.2432 -8.7188 H 0 0 0 0 0 0 2.2653 10.4413 -7.8103 H 0 0 0 0 0 0 2.5253 10.2202 -9.5364 H 0 0 0 0 0 0 1 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 13 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 12 42 1 0 0 0 12 43 1 0 0 0 12 44 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 1 0 0 0 17 18 2 0 0 0 17 45 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 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 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 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01070264 > 2.20512 > 0.000190565 > 1 > ZINC01070264-360 $$$$ ZINC01072231 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.5349 0.7927 -2.3453 C 0 0 0 0 0 0 -2.8896 -0.4572 -1.7406 C 0 0 0 0 0 0 -1.7274 -0.0795 -1.0255 O 0 0 0 0 0 0 -0.9990 -1.0236 -0.4045 C 0 0 0 0 0 0 -1.2609 -2.2274 -0.4077 O 0 0 0 0 0 0 0.1616 -0.4695 0.2896 C 0 0 0 0 0 0 1.1350 -1.0873 1.0263 C 0 0 0 0 0 0 2.0205 -0.0662 1.4729 C 0 0 0 0 0 0 1.5319 1.1094 0.9769 C 0 0 0 0 0 0 0.3965 0.8753 0.2557 O 0 0 0 0 0 0 1.9759 2.5328 1.0800 C 0 0 0 0 0 0 1.3169 3.3440 0.0608 N 0 0 2 0 0 0 0.9640 4.9815 0.4003 S 0 0 0 0 0 0 0.2399 5.5054 -0.7650 O 0 0 0 0 0 0 0.3728 5.0296 1.7454 O 0 0 0 0 0 0 2.5915 5.7257 0.4559 C 0 0 0 0 0 0 3.0171 6.4098 1.6101 C 0 0 0 0 0 0 4.3106 6.9675 1.6512 C 0 0 0 0 0 0 5.1789 6.8392 0.5427 C 0 0 0 0 0 0 4.7410 6.1468 -0.6086 C 0 0 0 0 0 0 3.4480 5.5881 -0.6520 C 0 0 0 0 0 0 6.5775 7.4421 0.5807 C 0 0 0 0 0 0 7.4487 6.8093 1.6845 C 0 0 0 0 0 0 8.8653 7.4082 1.6942 C 0 0 0 0 0 0 8.8226 8.9383 1.8364 C 0 0 0 0 0 0 7.9573 9.5744 0.7365 C 0 0 0 0 0 0 6.5403 8.9768 0.7260 C 0 0 0 0 0 0 -3.8156 1.5038 -1.5680 H 0 0 0 0 0 0 -2.8502 1.2958 -3.0286 H 0 0 0 0 0 0 -4.4348 0.5340 -2.9032 H 0 0 0 0 0 0 -2.6266 -1.1647 -2.5285 H 0 0 0 0 0 0 -3.5911 -0.9568 -1.0706 H 0 0 0 0 0 0 1.1922 -2.1496 1.2167 H 0 0 0 0 0 0 2.9054 -0.1791 2.0824 H 0 0 0 0 0 0 1.7320 2.9112 2.0736 H 0 0 0 0 0 0 3.0567 2.6113 0.9616 H 0 0 0 0 0 0 0.4926 2.8645 -0.3009 H 0 0 0 0 0 0 2.3501 6.5041 2.4549 H 0 0 0 0 0 0 4.6320 7.4952 2.5375 H 0 0 0 0 0 0 5.3919 6.0408 -1.4647 H 0 0 0 0 0 0 3.1016 5.0557 -1.5262 H 0 0 0 0 0 0 7.0549 7.2199 -0.3753 H 0 0 0 0 0 0 6.9889 6.9611 2.6616 H 0 0 0 0 0 0 7.5080 5.7302 1.5368 H 0 0 0 0 0 0 9.3825 7.1405 0.7718 H 0 0 0 0 0 0 9.4465 6.9749 2.5091 H 0 0 0 0 0 0 9.8341 9.3445 1.7960 H 0 0 0 0 0 0 8.4238 9.2046 2.8164 H 0 0 0 0 0 0 8.4275 9.4188 -0.2355 H 0 0 0 0 0 0 7.9041 10.6540 0.8824 H 0 0 0 0 0 0 5.9645 9.4125 -0.0917 H 0 0 0 0 0 0 6.0265 9.2567 1.6462 H 0 0 0 0 0 0 1 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 10 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 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 13 14 2 0 0 0 13 15 2 0 0 0 13 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 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 27 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 25 1 0 0 0 24 45 1 0 0 0 24 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 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC01072231 > -9.89251 > 0.000110328 > 1 > 12_R_13_11_37 > 12_R_13_11_37 > ZINC01072231-361 $$$$ ZINC01074875 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -0.3379 0.6266 0.7170 C 0 0 0 0 0 0 -0.9472 1.3479 1.7776 O 0 0 0 0 0 0 -0.9358 2.7262 1.7081 C 0 0 0 0 0 0 -0.3585 3.4741 0.6526 C 0 0 0 0 0 0 -0.3989 4.8817 0.6745 C 0 0 0 0 0 0 -1.0140 5.5636 1.7466 C 0 0 0 0 0 0 -1.5893 4.8213 2.7985 C 0 0 0 0 0 0 -1.5469 3.4161 2.7730 C 0 0 0 0 0 0 -2.0990 2.6899 3.7828 O 0 0 0 0 0 0 -1.0554 7.0910 1.7660 C 0 0 1 0 0 0 -1.8371 7.6501 0.5649 C 0 0 0 0 0 0 -1.2158 8.3295 -0.4228 C 0 0 0 0 0 0 0.1475 8.6096 -0.4323 N 0 0 0 0 0 0 0.8579 8.3709 0.7404 C 0 0 0 0 0 0 0.3594 7.6939 1.7970 C 0 0 0 0 0 0 1.1874 7.5614 3.0251 C 0 0 0 0 0 0 2.3538 7.9540 3.1098 O 0 0 0 0 0 0 0.5314 6.9750 4.0412 O 0 0 0 0 0 0 1.2093 6.7307 5.2602 C 0 0 0 0 0 0 0.8198 9.0641 -1.6472 C 0 0 0 0 0 0 1.3449 7.9330 -2.5428 C 0 0 0 0 0 0 1.2113 6.7401 -2.2618 O 0 0 0 0 0 0 1.9519 8.4008 -3.6418 O 0 0 0 0 0 0 2.4923 7.4786 -4.5721 C 0 0 0 0 0 0 -3.3119 7.4715 0.5011 C 0 0 0 0 0 0 -4.0036 7.8269 -0.4566 O 0 0 0 0 0 0 -3.8194 6.8881 1.6006 O 0 0 0 0 0 0 -5.2050 6.6026 1.6621 C 0 0 0 0 0 0 -0.4254 -0.4424 0.9110 H 0 0 0 0 0 0 0.7244 0.8606 0.6345 H 0 0 0 0 0 0 -0.8279 0.8296 -0.2363 H 0 0 0 0 0 0 0.1217 2.9958 -0.1865 H 0 0 0 0 0 0 0.0458 5.4409 -0.1381 H 0 0 0 0 0 0 -2.0642 5.3256 3.6271 H 0 0 0 0 0 0 -1.9682 1.7730 3.5824 H 0 0 0 0 0 0 -1.5677 7.4317 2.6671 H 0 0 0 0 0 0 -1.7593 8.7342 -1.2663 H 0 0 0 0 0 0 1.8482 8.8063 0.7574 H 0 0 0 0 0 0 0.5382 6.2420 5.9663 H 0 0 0 0 0 0 2.0698 6.0796 5.1012 H 0 0 0 0 0 0 1.5556 7.6638 5.7064 H 0 0 0 0 0 0 0.1351 9.6771 -2.2334 H 0 0 0 0 0 0 1.6578 9.7076 -1.3792 H 0 0 0 0 0 0 3.2581 6.8582 -4.1044 H 0 0 0 0 0 0 1.7134 6.8271 -4.9708 H 0 0 0 0 0 0 2.9486 8.0135 -5.4049 H 0 0 0 0 0 0 -5.7944 7.5170 1.5832 H 0 0 0 0 0 0 -5.4976 5.9284 0.8562 H 0 0 0 0 0 0 -5.4429 6.1226 2.6112 H 0 0 0 0 0 0 1 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 9 35 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 36 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 14 1 0 0 0 13 20 1 0 0 0 14 15 2 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 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 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 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC01074875 > 12.5168 > 0.000107995 > 1 > 10_ANR_6_11_15_36 > 10_ANR_6_11_15_36 > ZINC01074875-362 $$$$ ZINC01076495 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.5751 -2.2664 9.6043 C 0 0 0 0 0 0 -1.2454 -2.0801 8.8688 C 0 0 0 0 0 0 -1.5059 -1.5998 7.5620 O 0 0 0 0 0 0 -0.5039 -1.5225 6.6632 C 0 0 0 0 0 0 0.6674 -1.7919 6.9498 O 0 0 0 0 0 0 -0.9733 -1.1036 5.2942 C 0 0 0 0 0 0 -0.1271 -0.5457 4.3753 C 0 0 0 0 0 0 -0.6280 -0.1485 3.0966 N 0 0 0 0 0 0 0.1470 0.3055 2.0655 C 0 0 0 0 0 0 1.3829 0.3488 2.0442 O 0 0 0 0 0 0 -0.6254 0.8098 0.8506 C 0 0 2 0 0 0 -0.4789 1.8871 0.7719 H 0 0 0 0 0 0 -2.3361 0.4950 1.2339 S 0 0 0 0 0 0 -2.0041 -0.2234 2.8145 C 0 0 0 0 0 0 -2.9039 -0.7591 3.6721 C 0 0 0 0 0 0 -2.4627 -1.3608 5.0067 C 0 0 1 0 0 0 -3.0115 -0.8063 5.7697 H 0 0 0 0 0 0 -2.8336 -2.8421 5.1176 C 0 0 0 0 0 0 -2.2324 -3.7941 4.2686 C 0 0 0 0 0 0 -2.5807 -5.1528 4.3773 C 0 0 0 0 0 0 -3.5292 -5.5682 5.3322 C 0 0 0 0 0 0 -4.1411 -4.6223 6.1916 C 0 0 0 0 0 0 -3.7835 -3.2660 6.0712 C 0 0 0 0 0 0 -5.0761 -4.9350 7.1539 O 0 0 0 0 0 0 -5.4598 -6.2946 7.2949 C 0 0 0 0 0 0 -4.3611 -0.8422 3.3505 C 0 0 0 0 0 0 -4.8252 -0.9643 2.2158 O 0 0 0 0 0 0 -5.1304 -0.8241 4.4565 O 0 0 0 0 0 0 -6.5291 -1.0166 4.3410 C 0 0 0 0 0 0 -7.1287 -1.1674 5.7414 C 0 0 0 0 0 0 -0.1961 0.1197 -0.4537 C 0 0 0 0 0 0 1.2126 -0.3033 4.6775 N 0 0 0 0 0 0 -3.2063 -2.9928 9.0912 H 0 0 0 0 0 0 -2.4094 -2.6268 10.6193 H 0 0 0 0 0 0 -3.1244 -1.3269 9.6664 H 0 0 0 0 0 0 -0.7123 -3.0310 8.8194 H 0 0 0 0 0 0 -0.6090 -1.3720 9.4010 H 0 0 0 0 0 0 -1.5033 -3.4848 3.5330 H 0 0 0 0 0 0 -2.1187 -5.8799 3.7256 H 0 0 0 0 0 0 -3.7693 -6.6187 5.3846 H 0 0 0 0 0 0 -4.2475 -2.5424 6.7253 H 0 0 0 0 0 0 -6.2018 -6.3784 8.0888 H 0 0 0 0 0 0 -5.9121 -6.6779 6.3792 H 0 0 0 0 0 0 -4.6107 -6.9217 7.5697 H 0 0 0 0 0 0 -6.9757 -0.1674 3.8221 H 0 0 0 0 0 0 -6.7370 -1.9105 3.7506 H 0 0 0 0 0 0 -8.2082 -1.3067 5.6873 H 0 0 0 0 0 0 -6.7064 -2.0314 6.2555 H 0 0 0 0 0 0 -6.9338 -0.2838 6.3493 H 0 0 0 0 0 0 -0.3067 -0.9632 -0.3861 H 0 0 0 0 0 0 0.8479 0.3338 -0.6855 H 0 0 0 0 0 0 -0.7989 0.4644 -1.2938 H 0 0 0 0 0 0 1.8564 -0.0711 3.9231 H 0 0 0 0 0 0 1.6322 -0.7621 5.4825 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 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 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 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 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 24 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 2 0 0 0 26 28 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 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01076495 > 11_R_13_9_31_12 > 16_S_15_6_18_17 > 69.3122 > 6.16395e-05 > 1 > 11_R_13_9_31_12 > 16_S_15_6_18_17 > 11_R_13_9_31_12 > 16_S_15_6_18_17 > ZINC01076495-363 $$$$ ZINC01076498 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.8946 -2.1763 0.7805 C 0 0 0 0 0 0 -1.3959 -1.9396 0.5767 C 0 0 0 0 0 0 -1.1752 -0.5592 0.3483 O 0 0 0 0 0 0 0.0836 -0.0774 0.3129 C 0 0 0 0 0 0 1.0763 -0.8073 0.4047 O 0 0 0 0 0 0 0.1353 1.4225 0.1769 C 0 0 0 0 0 0 1.2388 2.0711 -0.3067 C 0 0 0 0 0 0 1.2289 3.4955 -0.4321 N 0 0 0 0 0 0 2.3065 4.2517 -0.8043 C 0 0 0 0 0 0 3.4475 3.8352 -1.0378 O 0 0 0 0 0 0 2.0346 5.7475 -0.9299 C 0 0 2 0 0 0 2.5929 6.2637 -0.1487 H 0 0 0 0 0 0 0.2948 5.9249 -0.5943 S 0 0 0 0 0 0 0.0545 4.2254 -0.1725 C 0 0 0 0 0 0 -1.0772 3.6560 0.3036 C 0 0 0 0 0 0 -1.1343 2.1637 0.6304 C 0 0 2 0 0 0 -1.9445 1.7644 0.0180 H 0 0 0 0 0 0 -1.4661 1.9122 2.1038 C 0 0 0 0 0 0 -0.5595 2.2924 3.1148 C 0 0 0 0 0 0 -0.8740 2.0580 4.4659 C 0 0 0 0 0 0 -2.0927 1.4439 4.8148 C 0 0 0 0 0 0 -3.0128 1.0567 3.8091 C 0 0 0 0 0 0 -2.6852 1.2981 2.4613 C 0 0 0 0 0 0 -4.2253 0.4505 4.0546 O 0 0 0 0 0 0 -4.5844 0.1988 5.4048 C 0 0 0 0 0 0 -2.3120 4.4497 0.5843 C 0 0 0 0 0 0 -2.3238 5.6293 0.9401 O 0 0 0 0 0 0 -3.4329 3.7126 0.4600 O 0 0 0 0 0 0 -4.6852 4.2765 0.8074 C 0 0 0 0 0 0 -5.7508 3.1777 0.7819 C 0 0 0 0 0 0 2.4119 6.3063 -2.3107 C 0 0 0 0 0 0 2.3650 1.3659 -0.7297 N 0 0 0 0 0 0 -3.4646 -1.8580 -0.0924 H 0 0 0 0 0 0 -3.1006 -3.2330 0.9496 H 0 0 0 0 0 0 -3.2632 -1.6221 1.6443 H 0 0 0 0 0 0 -1.0288 -2.5165 -0.2731 H 0 0 0 0 0 0 -0.8450 -2.2661 1.4603 H 0 0 0 0 0 0 0.3782 2.7637 2.8567 H 0 0 0 0 0 0 -0.1778 2.3502 5.2383 H 0 0 0 0 0 0 -2.2971 1.2811 5.8615 H 0 0 0 0 0 0 -3.3839 1.0034 1.6921 H 0 0 0 0 0 0 -3.8749 -0.4752 5.8867 H 0 0 0 0 0 0 -4.6520 1.1242 5.9783 H 0 0 0 0 0 0 -5.5637 -0.2787 5.4335 H 0 0 0 0 0 0 -4.6334 4.7197 1.8033 H 0 0 0 0 0 0 -4.9378 5.0720 0.1052 H 0 0 0 0 0 0 -5.5184 2.3923 1.5018 H 0 0 0 0 0 0 -6.7303 3.5826 1.0352 H 0 0 0 0 0 0 -5.8207 2.7213 -0.2054 H 0 0 0 0 0 0 2.1602 7.3642 -2.3853 H 0 0 0 0 0 0 3.4826 6.2074 -2.4941 H 0 0 0 0 0 0 1.8879 5.7809 -3.1099 H 0 0 0 0 0 0 2.4773 0.3894 -0.4684 H 0 0 0 0 0 0 3.2255 1.8703 -0.9359 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 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 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 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 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 24 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 2 0 0 0 26 28 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 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01076498 > 11_R_13_9_31_12 > 16_R_15_6_18_17 > 69.3447 > 9.38476e-05 > 1 > 11_R_13_9_31_12 > 16_R_15_6_18_17 > 11_R_13_9_31_12 > 16_R_15_6_18_17 > ZINC01076498-364 $$$$ ZINC01076500 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.0823 7.5035 -2.0828 C 0 0 0 0 0 0 1.3540 7.2975 -1.5945 C 0 0 0 0 0 0 1.5317 5.9351 -1.2504 O 0 0 0 0 0 0 2.6625 5.5412 -0.6305 C 0 0 0 0 0 0 3.5990 6.3147 -0.4040 O 0 0 0 0 0 0 2.6395 4.0876 -0.2337 C 0 0 0 0 0 0 3.7870 3.3782 -0.0048 C 0 0 0 0 0 0 3.7095 1.9957 0.3523 N 0 0 0 0 0 0 4.7814 1.2209 0.7021 C 0 0 0 0 0 0 5.9540 1.5992 0.8102 O 0 0 0 0 0 0 4.4574 -0.2436 0.9802 C 0 0 1 0 0 0 4.6264 -0.4365 2.0398 H 0 0 0 0 0 0 2.7147 -0.3968 0.6474 S 0 0 0 0 0 0 2.4704 1.3295 0.3569 C 0 0 0 0 0 0 1.2934 1.9603 0.1366 C 0 0 0 0 0 0 1.2372 3.4702 -0.0958 C 0 0 1 0 0 0 0.7620 3.5952 -1.0702 H 0 0 0 0 0 0 0.3841 4.1807 0.9585 C 0 0 0 0 0 0 0.7954 4.2123 2.3070 C 0 0 0 0 0 0 0.0040 4.8669 3.2685 C 0 0 0 0 0 0 -1.2001 5.4923 2.8903 C 0 0 0 0 0 0 -1.6254 5.4681 1.5389 C 0 0 0 0 0 0 -0.8238 4.8090 0.5875 C 0 0 0 0 0 0 -2.7845 6.0519 1.0767 O 0 0 0 0 0 0 -3.6153 6.7198 2.0144 C 0 0 0 0 0 0 -0.0145 1.2377 0.1567 C 0 0 0 0 0 0 -0.2594 0.2462 0.8461 O 0 0 0 0 0 0 -0.9359 1.8261 -0.6306 O 0 0 0 0 0 0 -2.2669 1.3409 -0.6356 C 0 0 0 0 0 0 -3.1461 2.3058 -1.4353 C 0 0 0 0 0 0 5.2915 -1.2097 0.1245 C 0 0 0 0 0 0 5.0428 3.9639 -0.1605 N 0 0 0 0 0 0 -0.8000 7.2501 -1.3018 H 0 0 0 0 0 0 -0.2502 8.5425 -2.3656 H 0 0 0 0 0 0 -0.2949 6.8800 -2.9512 H 0 0 0 0 0 0 1.5456 7.9313 -0.7271 H 0 0 0 0 0 0 2.0667 7.5768 -2.3715 H 0 0 0 0 0 0 1.7181 3.7357 2.6065 H 0 0 0 0 0 0 0.3214 4.8896 4.3007 H 0 0 0 0 0 0 -1.7787 5.9839 3.6567 H 0 0 0 0 0 0 -1.1446 4.7894 -0.4437 H 0 0 0 0 0 0 -3.0943 7.5551 2.4841 H 0 0 0 0 0 0 -4.4870 7.1231 1.4993 H 0 0 0 0 0 0 -3.9747 6.0371 2.7855 H 0 0 0 0 0 0 -2.2931 0.3435 -1.0763 H 0 0 0 0 0 0 -2.6402 1.2598 0.3867 H 0 0 0 0 0 0 -2.7916 2.4011 -2.4616 H 0 0 0 0 0 0 -4.1771 1.9541 -1.4670 H 0 0 0 0 0 0 -3.1461 3.2985 -0.9840 H 0 0 0 0 0 0 6.3541 -1.1174 0.3526 H 0 0 0 0 0 0 5.0022 -2.2441 0.3101 H 0 0 0 0 0 0 5.1617 -1.0123 -0.9402 H 0 0 0 0 0 0 5.8718 3.4691 0.1644 H 0 0 0 0 0 0 5.1253 4.9762 -0.2134 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 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 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 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 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 24 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 2 0 0 0 26 28 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 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01076500 > 11_S_13_9_31_12 > 16_S_15_6_18_17 > 69.3447 > 8.1703e-05 > 1 > 11_S_13_9_31_12 > 16_S_15_6_18_17 > 11_S_13_9_31_12 > 16_S_15_6_18_17 > ZINC01076500-365 $$$$ ZINC01076502 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.2810 5.4610 -1.0754 C 0 0 0 0 0 0 4.7593 4.0069 -1.0565 C 0 0 0 0 0 0 3.6805 3.1728 -0.6734 O 0 0 0 0 0 0 3.8075 1.8328 -0.7517 C 0 0 0 0 0 0 4.8636 1.2842 -1.0840 O 0 0 0 0 0 0 2.5332 1.1011 -0.4190 C 0 0 0 0 0 0 2.5306 -0.2044 -0.0098 C 0 0 0 0 0 0 1.2944 -0.8463 0.3115 N 0 0 0 0 0 0 1.1638 -2.1737 0.6132 C 0 0 0 0 0 0 2.0578 -3.0268 0.5597 O 0 0 0 0 0 0 -0.2291 -2.5987 1.0673 C 0 0 1 0 0 0 -0.1777 -2.8798 2.1193 H 0 0 0 0 0 0 -1.2259 -1.1300 0.9192 S 0 0 0 0 0 0 0.0918 -0.1166 0.3180 C 0 0 0 0 0 0 0.0133 1.1776 -0.0705 C 0 0 0 0 0 0 1.2442 1.9244 -0.5856 C 0 0 2 0 0 0 1.3565 2.7867 0.0737 H 0 0 0 0 0 0 1.0508 2.4270 -2.0188 C 0 0 0 0 0 0 0.9198 1.5127 -3.0843 C 0 0 0 0 0 0 0.7413 1.9843 -4.3977 C 0 0 0 0 0 0 0.6927 3.3683 -4.6545 C 0 0 0 0 0 0 0.8229 4.2982 -3.5932 C 0 0 0 0 0 0 1.0004 3.8120 -2.2839 C 0 0 0 0 0 0 0.7889 5.6666 -3.7483 O 0 0 0 0 0 0 0.6064 6.1857 -5.0570 C 0 0 0 0 0 0 -1.2756 1.9342 -0.0694 C 0 0 0 0 0 0 -2.3858 1.4327 -0.2539 O 0 0 0 0 0 0 -1.0914 3.2575 0.1039 O 0 0 0 0 0 0 -2.1974 4.1378 0.0097 C 0 0 0 0 0 0 -1.6882 5.5814 0.0278 C 0 0 0 0 0 0 -0.7958 -3.7598 0.2353 C 0 0 0 0 0 0 3.7196 -0.9144 0.1547 N 0 0 0 0 0 0 5.0920 6.1321 -1.3576 H 0 0 0 0 0 0 3.4712 5.5961 -1.7932 H 0 0 0 0 0 0 3.9168 5.7673 -0.0948 H 0 0 0 0 0 0 5.5860 3.8844 -0.3555 H 0 0 0 0 0 0 5.1204 3.7220 -2.0461 H 0 0 0 0 0 0 0.9562 0.4488 -2.8970 H 0 0 0 0 0 0 0.6411 1.2817 -5.2120 H 0 0 0 0 0 0 0.5547 3.6902 -5.6749 H 0 0 0 0 0 0 1.1007 4.5181 -1.4727 H 0 0 0 0 0 0 0.5996 7.2747 -5.0143 H 0 0 0 0 0 0 1.4187 5.8870 -5.7210 H 0 0 0 0 0 0 -0.3458 5.8666 -5.4830 H 0 0 0 0 0 0 -2.7481 3.9505 -0.9136 H 0 0 0 0 0 0 -2.8797 3.9615 0.8422 H 0 0 0 0 0 0 -1.1352 5.7914 0.9433 H 0 0 0 0 0 0 -1.0269 5.7723 -0.8180 H 0 0 0 0 0 0 -2.5181 6.2852 -0.0327 H 0 0 0 0 0 0 -0.1861 -4.6571 0.3478 H 0 0 0 0 0 0 -1.8095 -4.0070 0.5506 H 0 0 0 0 0 0 -0.8282 -3.5104 -0.8259 H 0 0 0 0 0 0 3.6808 -1.9256 0.2702 H 0 0 0 0 0 0 4.5752 -0.5563 -0.2630 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 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 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 31 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 26 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 24 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 2 0 0 0 26 28 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 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01076502 > 11_S_13_9_31_12 > 16_R_15_6_18_17 > 69.3122 > 8.14561e-05 > 1 > 11_S_13_9_31_12 > 16_R_15_6_18_17 > 11_S_13_9_31_12 > 16_R_15_6_18_17 > ZINC01076502-366 $$$$ ZINC01076526 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.1268 7.4839 -2.1324 C 0 0 0 0 0 0 1.2842 7.3068 -1.5661 C 0 0 0 0 0 0 1.4680 5.9496 -1.2046 O 0 0 0 0 0 0 2.5952 5.5738 -0.5673 C 0 0 0 0 0 0 3.5163 6.3614 -0.3269 O 0 0 0 0 0 0 2.5899 4.1207 -0.1707 C 0 0 0 0 0 0 3.7464 3.4280 0.0637 C 0 0 0 0 0 0 3.6869 2.0446 0.4186 N 0 0 0 0 0 0 4.7652 1.2902 0.7898 C 0 0 0 0 0 0 5.9175 1.7018 0.9701 O 0 0 0 0 0 0 4.4795 -0.1968 0.9759 C 0 0 2 0 0 0 4.9978 -0.7481 0.1913 H 0 0 0 0 0 0 2.7240 -0.3601 0.7214 S 0 0 0 0 0 0 2.4578 1.3610 0.4193 C 0 0 0 0 0 0 1.2731 1.9755 0.1945 C 0 0 0 0 0 0 1.1953 3.4847 -0.0368 C 0 0 1 0 0 0 0.7170 3.6062 -1.0100 H 0 0 0 0 0 0 0.3351 4.1803 1.0219 C 0 0 0 0 0 0 0.7549 4.2168 2.3695 C 0 0 0 0 0 0 -0.0365 4.8557 3.3434 C 0 0 0 0 0 0 -1.2535 5.4621 2.9745 C 0 0 0 0 0 0 -1.6770 5.4281 1.6333 C 0 0 0 0 0 0 -0.8861 4.7891 0.6600 C 0 0 0 0 0 0 -2.0279 6.0840 3.9079 O 0 0 0 0 0 0 -0.0234 1.2342 0.2114 C 0 0 0 0 0 0 -0.2620 0.2521 0.9159 O 0 0 0 0 0 0 -0.9419 1.7929 -0.6006 O 0 0 0 0 0 0 -2.2593 1.2728 -0.6278 C 0 0 0 0 0 0 -3.1267 2.1598 -1.5244 C 0 0 0 0 0 0 4.9067 -0.7145 2.3583 C 0 0 0 0 0 0 4.9952 4.0294 -0.0896 N 0 0 0 0 0 0 -0.2792 6.8554 -3.0098 H 0 0 0 0 0 0 -0.8804 7.2177 -1.3908 H 0 0 0 0 0 0 -0.2988 8.5191 -2.4266 H 0 0 0 0 0 0 1.4188 7.9472 -0.6929 H 0 0 0 0 0 0 2.0318 7.5961 -2.3060 H 0 0 0 0 0 0 1.6872 3.7543 2.6600 H 0 0 0 0 0 0 0.3014 4.8736 4.3689 H 0 0 0 0 0 0 -2.6103 5.8930 1.3514 H 0 0 0 0 0 0 -1.2204 4.7690 -0.3669 H 0 0 0 0 0 0 -1.6674 6.0496 4.7800 H 0 0 0 0 0 0 -2.2445 0.2488 -1.0038 H 0 0 0 0 0 0 -2.6707 1.2472 0.3826 H 0 0 0 0 0 0 -4.1482 1.7824 -1.5698 H 0 0 0 0 0 0 -3.1643 3.1807 -1.1439 H 0 0 0 0 0 0 -2.7350 2.1919 -2.5411 H 0 0 0 0 0 0 4.4218 -0.1562 3.1600 H 0 0 0 0 0 0 4.6450 -1.7657 2.4789 H 0 0 0 0 0 0 5.9850 -0.6242 2.4949 H 0 0 0 0 0 0 5.8213 3.5558 0.2720 H 0 0 0 0 0 0 5.0583 5.0438 -0.1312 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 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 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 30 1 0 0 0 13 14 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 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 24 1 0 0 0 22 23 1 0 0 0 22 39 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 28 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 44 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 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01076526 > 11_R_13_9_30_12 > 16_S_15_6_18_17 > 63.1806 > 5.73192e-05 > 1 > 11_R_13_9_30_12 > 16_S_15_6_18_17 > 11_R_13_9_30_12 > 16_S_15_6_18_17 > ZINC01076526-367 $$$$ ZINC01076530 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.3294 2.0732 -6.6914 C 0 0 0 0 0 0 2.1753 0.8413 -7.0231 C 0 0 0 0 0 0 2.0074 -0.1217 -5.9980 O 0 0 0 0 0 0 2.7512 -1.2463 -6.0080 C 0 0 0 0 0 0 3.5487 -1.5064 -6.9151 O 0 0 0 0 0 0 2.5185 -2.1161 -4.8002 C 0 0 0 0 0 0 2.7994 -3.4554 -4.8044 C 0 0 0 0 0 0 2.5423 -4.2399 -3.6368 N 0 0 0 0 0 0 2.8780 -5.5585 -3.4950 C 0 0 0 0 0 0 3.4898 -6.2505 -4.3174 O 0 0 0 0 0 0 2.4401 -6.1993 -2.1815 C 0 0 1 0 0 0 3.3327 -6.4427 -1.6049 H 0 0 0 0 0 0 1.5439 -4.9201 -1.3258 S 0 0 0 0 0 0 1.8949 -3.6707 -2.5255 C 0 0 0 0 0 0 1.5816 -2.3565 -2.4483 C 0 0 0 0 0 0 1.9574 -1.3858 -3.5677 C 0 0 1 0 0 0 1.0173 -0.9354 -3.8903 H 0 0 0 0 0 0 2.8876 -0.2753 -3.0716 C 0 0 0 0 0 0 4.1984 -0.5811 -2.6454 C 0 0 0 0 0 0 5.0537 0.4402 -2.1885 C 0 0 0 0 0 0 4.6019 1.7742 -2.1552 C 0 0 0 0 0 0 3.2965 2.0844 -2.5780 C 0 0 0 0 0 0 2.4416 1.0636 -3.0342 C 0 0 0 0 0 0 5.4205 2.7715 -1.7156 O 0 0 0 0 0 0 0.9032 -1.7696 -1.2542 C 0 0 0 0 0 0 1.0518 -2.1658 -0.0971 O 0 0 0 0 0 0 0.1385 -0.7069 -1.5718 O 0 0 0 0 0 0 -0.4977 0.0289 -0.5419 C 0 0 0 0 0 0 -1.1914 1.2475 -1.1558 C 0 0 0 0 0 0 1.5833 -7.4576 -2.3910 C 0 0 0 0 0 0 3.2882 -4.0888 -5.9464 N 0 0 0 0 0 0 1.6408 2.5162 -5.7451 H 0 0 0 0 0 0 1.4319 2.8332 -7.4658 H 0 0 0 0 0 0 0.2735 1.8143 -6.6121 H 0 0 0 0 0 0 3.2268 1.1215 -7.1035 H 0 0 0 0 0 0 1.8725 0.4169 -7.9813 H 0 0 0 0 0 0 4.5523 -1.6017 -2.6686 H 0 0 0 0 0 0 6.0530 0.1869 -1.8671 H 0 0 0 0 0 0 2.9508 3.1074 -2.5518 H 0 0 0 0 0 0 1.4413 1.3127 -3.3569 H 0 0 0 0 0 0 6.2731 2.4679 -1.4464 H 0 0 0 0 0 0 0.2392 0.3508 0.1958 H 0 0 0 0 0 0 -1.2227 -0.6047 -0.0291 H 0 0 0 0 0 0 -0.4708 1.8974 -1.6527 H 0 0 0 0 0 0 -1.9373 0.9452 -1.8910 H 0 0 0 0 0 0 -1.6955 1.8334 -0.3874 H 0 0 0 0 0 0 2.1510 -8.2379 -2.8994 H 0 0 0 0 0 0 1.2458 -7.8628 -1.4370 H 0 0 0 0 0 0 0.7003 -7.2426 -2.9939 H 0 0 0 0 0 0 3.6345 -5.0445 -5.8819 H 0 0 0 0 0 0 3.6647 -3.5337 -6.7110 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 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 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 30 1 0 0 0 13 14 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 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 24 1 0 0 0 22 23 1 0 0 0 22 39 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 28 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 44 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 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01076530 > 11_S_13_9_30_12 > 16_S_15_6_18_17 > 63.2158 > 2.84834e-05 > 1 > 11_S_13_9_30_12 > 16_S_15_6_18_17 > 11_S_13_9_30_12 > 16_S_15_6_18_17 > ZINC01076530-368 $$$$ ZINC01076531 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.2182 0.3838 2.6981 C 0 0 0 0 0 0 0.0597 0.9923 3.2810 C 0 0 0 0 0 0 1.0386 1.0718 2.2602 O 0 0 0 0 0 0 2.2120 1.6891 2.5053 C 0 0 0 0 0 0 2.5010 2.1502 3.6146 O 0 0 0 0 0 0 3.0988 1.7700 1.2905 C 0 0 0 0 0 0 4.4540 1.9297 1.3904 C 0 0 0 0 0 0 5.2530 1.9811 0.2061 N 0 0 0 0 0 0 6.5923 2.2560 0.1833 C 0 0 0 0 0 0 7.2852 2.5947 1.1501 O 0 0 0 0 0 0 7.2588 2.1060 -1.1807 C 0 0 1 0 0 0 7.9438 1.2590 -1.1382 H 0 0 0 0 0 0 5.9296 1.7071 -2.2976 S 0 0 0 0 0 0 4.6731 1.7566 -1.0553 C 0 0 0 0 0 0 3.3424 1.5881 -1.2348 C 0 0 0 0 0 0 2.3677 1.6747 -0.0600 C 0 0 2 0 0 0 1.8408 0.7192 -0.0474 H 0 0 0 0 0 0 1.3432 2.7966 -0.2504 C 0 0 0 0 0 0 -0.0235 2.4907 -0.4275 C 0 0 0 0 0 0 -0.9652 3.5221 -0.6029 C 0 0 0 0 0 0 -0.5473 4.8654 -0.6037 C 0 0 0 0 0 0 0.8151 5.1784 -0.4287 C 0 0 0 0 0 0 1.7571 4.1465 -0.2528 C 0 0 0 0 0 0 -1.4686 5.8553 -0.7744 O 0 0 0 0 0 0 2.7438 1.3629 -2.5845 C 0 0 0 0 0 0 3.1868 1.8278 -3.6359 O 0 0 0 0 0 0 1.6164 0.6275 -2.5272 O 0 0 0 0 0 0 0.8667 0.4044 -3.7083 C 0 0 0 0 0 0 -0.4207 -0.3411 -3.3478 C 0 0 0 0 0 0 8.0099 3.3738 -1.6166 C 0 0 0 0 0 0 5.0873 1.9892 2.6314 N 0 0 0 0 0 0 -1.6101 1.0012 1.8895 H 0 0 0 0 0 0 -1.0320 -0.6143 2.3015 H 0 0 0 0 0 0 -1.9917 0.3030 3.4617 H 0 0 0 0 0 0 0.4331 0.3809 4.1036 H 0 0 0 0 0 0 -0.1482 1.9876 3.6771 H 0 0 0 0 0 0 -0.3550 1.4627 -0.4282 H 0 0 0 0 0 0 -2.0099 3.2830 -0.7375 H 0 0 0 0 0 0 1.1507 6.2047 -0.4273 H 0 0 0 0 0 0 2.8002 4.3944 -0.1188 H 0 0 0 0 0 0 -1.0951 6.7226 -0.7682 H 0 0 0 0 0 0 0.6262 1.3573 -4.1825 H 0 0 0 0 0 0 1.4584 -0.1766 -4.4171 H 0 0 0 0 0 0 -1.0191 -0.5324 -4.2385 H 0 0 0 0 0 0 -0.2003 -1.3001 -2.8789 H 0 0 0 0 0 0 -1.0284 0.2422 -2.6558 H 0 0 0 0 0 0 8.8309 3.5974 -0.9343 H 0 0 0 0 0 0 8.4325 3.2531 -2.6141 H 0 0 0 0 0 0 7.3489 4.2410 -1.6374 H 0 0 0 0 0 0 6.0570 2.2972 2.6789 H 0 0 0 0 0 0 4.5331 2.1662 3.4659 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 5 2 0 0 0 4 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 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 30 1 0 0 0 13 14 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 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 24 1 0 0 0 22 23 1 0 0 0 22 39 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 28 1 0 0 0 28 29 1 0 0 0 28 42 1 0 0 0 28 43 1 0 0 0 29 44 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 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01076531 > 11_S_13_9_30_12 > 16_R_15_6_18_17 > 63.1806 > 5.11482e-05 > 1 > 11_S_13_9_30_12 > 16_R_15_6_18_17 > 11_S_13_9_30_12 > 16_R_15_6_18_17 > ZINC01076531-369 $$$$ ZINC01085872 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.4815 4.2969 -6.2097 C 0 0 0 0 0 0 -2.9722 3.8248 -4.9636 O 0 0 0 0 0 0 -2.1764 3.9991 -3.8497 C 0 0 0 0 0 0 -0.8991 4.6116 -3.8606 C 0 0 0 0 0 0 -0.1634 4.7421 -2.6663 C 0 0 0 0 0 0 -0.6890 4.2656 -1.4463 C 0 0 0 0 0 0 -1.9606 3.6558 -1.4332 C 0 0 0 0 0 0 -2.6917 3.5266 -2.6272 C 0 0 0 0 0 0 -3.9191 2.9392 -2.6253 O 0 0 0 0 0 0 0.1118 4.4098 -0.1519 C 0 0 1 0 0 0 0.3804 5.8847 0.1948 C 0 0 0 0 0 0 1.6325 6.3900 0.2024 C 0 0 0 0 0 0 2.7750 5.6417 -0.0600 N 0 0 0 0 0 0 2.6295 4.2633 -0.1764 C 0 0 0 0 0 0 1.4373 3.6301 -0.2070 C 0 0 0 0 0 0 1.4142 2.1440 -0.2578 C 0 0 0 0 0 0 2.4203 1.4495 -0.4222 O 0 0 0 0 0 0 0.1819 1.6313 -0.1009 O 0 0 0 0 0 0 -0.0057 0.2298 -0.1778 C 0 0 0 0 0 0 4.0746 6.2840 -0.2089 C 0 0 0 0 0 0 4.7935 6.4551 1.1395 C 0 0 1 0 0 0 4.7425 5.5346 1.7249 H 0 0 0 0 0 0 6.2461 6.9082 1.0128 C 0 0 0 0 0 0 6.5221 7.6026 2.3393 C 0 0 0 0 0 0 5.1307 7.8423 2.9318 C 0 0 0 0 0 0 4.2299 7.5260 1.8807 O 0 0 0 0 0 0 -0.7569 6.7705 0.5605 C 0 0 0 0 0 0 -0.6565 7.9909 0.7074 O 0 0 0 0 0 0 -1.9136 6.1028 0.7147 O 0 0 0 0 0 0 -3.0976 6.8202 1.0124 C 0 0 0 0 0 0 -2.3150 5.3748 -6.1900 H 0 0 0 0 0 0 -1.5556 3.7929 -6.4902 H 0 0 0 0 0 0 -3.2167 4.0917 -6.9877 H 0 0 0 0 0 0 -0.4604 4.9900 -4.7704 H 0 0 0 0 0 0 0.8101 5.2119 -2.6855 H 0 0 0 0 0 0 -2.3794 3.2854 -0.5091 H 0 0 0 0 0 0 -4.2465 2.9495 -3.5145 H 0 0 0 0 0 0 -0.4632 3.9923 0.6763 H 0 0 0 0 0 0 1.8331 7.4211 0.4657 H 0 0 0 0 0 0 3.5646 3.7194 -0.1983 H 0 0 0 0 0 0 0.3070 -0.1501 -1.1513 H 0 0 0 0 0 0 0.5666 -0.2823 0.5967 H 0 0 0 0 0 0 -1.0596 -0.0113 -0.0405 H 0 0 0 0 0 0 4.6880 5.6763 -0.8751 H 0 0 0 0 0 0 3.9578 7.2511 -0.6997 H 0 0 0 0 0 0 6.9280 6.0808 0.8146 H 0 0 0 0 0 0 6.3434 7.6278 0.1987 H 0 0 0 0 0 0 7.0606 8.5384 2.1858 H 0 0 0 0 0 0 7.1181 6.9771 3.0047 H 0 0 0 0 0 0 4.9898 8.8679 3.2744 H 0 0 0 0 0 0 4.9497 7.1738 3.7749 H 0 0 0 0 0 0 -3.3219 7.5413 0.2254 H 0 0 0 0 0 0 -3.9383 6.1314 1.0932 H 0 0 0 0 0 0 -3.0007 7.3550 1.9581 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 9 37 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 40 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 19 41 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 1 0 0 0 21 26 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01085872 > 21_R_26_20_23_22 > 25.7739 > 0.000132934 > 1 > 10_ANR_6_11_15_38 > 21_R_26_20_23_22 > 10_ANR_6_11_15_38 > 21_R_26_20_23_22 > ZINC01085872-370 $$$$ ZINC01085873 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.2408 4.3678 -6.2310 C 0 0 0 0 0 0 1.9942 5.0363 -5.0027 O 0 0 0 0 0 0 1.8273 4.2641 -3.8712 C 0 0 0 0 0 0 1.8749 2.8485 -3.8484 C 0 0 0 0 0 0 1.6915 2.1509 -2.6384 C 0 0 0 0 0 0 1.4595 2.8526 -1.4359 C 0 0 0 0 0 0 1.4125 4.2619 -1.4562 C 0 0 0 0 0 0 1.5945 4.9546 -2.6661 C 0 0 0 0 0 0 1.5495 6.3143 -2.6968 O 0 0 0 0 0 0 1.2634 2.0919 -0.1248 C 0 0 2 0 0 0 -0.0096 1.2288 -0.1568 C 0 0 0 0 0 0 0.0548 -0.1199 -0.1549 C 0 0 0 0 0 0 1.2444 -0.8389 -0.0970 N 0 0 0 0 0 0 2.4073 -0.1314 0.1907 C 0 0 0 0 0 0 2.4833 1.2165 0.2109 C 0 0 0 0 0 0 3.7650 1.8630 0.6000 C 0 0 0 0 0 0 4.8063 1.2418 0.8260 O 0 0 0 0 0 0 3.6721 3.2012 0.6911 O 0 0 0 0 0 0 4.8257 3.9601 1.0048 C 0 0 0 0 0 0 1.2643 -2.2884 -0.2472 C 0 0 0 0 0 0 1.4695 -2.7067 -1.7124 C 0 0 2 0 0 0 0.8026 -2.1456 -2.3705 H 0 0 0 0 0 0 1.3002 -4.2040 -1.9585 C 0 0 0 0 0 0 2.1351 -4.4587 -3.2059 C 0 0 0 0 0 0 3.0105 -3.2088 -3.3316 C 0 0 0 0 0 0 2.8155 -2.5053 -2.1138 O 0 0 0 0 0 0 -1.3435 1.8861 -0.1557 C 0 0 0 0 0 0 -2.4075 1.2748 -0.2823 O 0 0 0 0 0 0 -1.2733 3.2189 0.0024 O 0 0 0 0 0 0 -2.4615 3.9887 -0.0298 C 0 0 0 0 0 0 3.1613 3.7838 -6.1892 H 0 0 0 0 0 0 1.4103 3.7148 -6.5031 H 0 0 0 0 0 0 2.3543 5.1046 -7.0261 H 0 0 0 0 0 0 2.0513 2.2728 -4.7433 H 0 0 0 0 0 0 1.7322 1.0700 -2.6319 H 0 0 0 0 0 0 1.2364 4.8157 -0.5458 H 0 0 0 0 0 0 1.6963 6.5881 -3.5921 H 0 0 0 0 0 0 1.1474 2.8021 0.6954 H 0 0 0 0 0 0 -0.8364 -0.7329 -0.1672 H 0 0 0 0 0 0 3.2598 -0.7560 0.4244 H 0 0 0 0 0 0 5.2210 3.6806 1.9822 H 0 0 0 0 0 0 5.6048 3.8077 0.2569 H 0 0 0 0 0 0 4.5771 5.0210 1.0267 H 0 0 0 0 0 0 2.0436 -2.7220 0.3807 H 0 0 0 0 0 0 0.3199 -2.6926 0.1189 H 0 0 0 0 0 0 1.7143 -4.7694 -1.1225 H 0 0 0 0 0 0 0.2560 -4.4943 -2.0775 H 0 0 0 0 0 0 2.7368 -5.3615 -3.0953 H 0 0 0 0 0 0 1.5098 -4.5781 -4.0914 H 0 0 0 0 0 0 4.0639 -3.4459 -3.4837 H 0 0 0 0 0 0 2.6779 -2.5867 -4.1640 H 0 0 0 0 0 0 -3.1410 3.6887 0.7689 H 0 0 0 0 0 0 -2.2233 5.0440 0.1017 H 0 0 0 0 0 0 -2.9734 3.8713 -0.9858 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 9 37 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 14 15 2 0 0 0 14 40 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 19 41 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 1 0 0 0 21 26 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01085873 > 21_S_26_20_23_22 > 25.6461 > 9.84807e-05 > 1 > 10_ANS_6_11_15_38 > 21_S_26_20_23_22 > 10_ANS_6_11_15_38 > 21_S_26_20_23_22 > ZINC01085873-371 $$$$ ZINC01094181 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.5840 0.8828 -0.8750 C 0 0 0 0 0 0 -0.6173 0.4835 0.2407 C 0 0 0 0 0 0 -0.9817 1.1937 1.4145 O 0 0 0 0 0 0 -0.1850 1.0919 2.5382 C 0 0 0 0 0 0 0.8783 0.1575 2.6450 C 0 0 0 0 0 0 1.6498 0.0519 3.8215 C 0 0 0 0 0 0 1.3670 0.9117 4.9058 C 0 0 0 0 0 0 0.3174 1.8421 4.8134 C 0 0 0 0 0 0 -0.4664 1.9387 3.6417 C 0 0 0 0 0 0 -1.5632 2.9653 3.5800 C 0 0 0 0 0 0 -1.7079 3.7284 2.6235 O 0 0 0 0 0 0 -2.3830 2.9936 4.6330 N 0 0 0 0 0 0 -3.4476 3.9014 4.6529 N 0 0 0 0 0 0 -4.3002 3.9038 5.6791 C 0 0 0 0 0 0 -4.1571 3.1591 6.6489 O 0 0 0 0 0 0 -5.4029 4.9211 5.6230 C 0 0 0 0 0 0 -5.9643 5.3263 4.3924 C 0 0 0 0 0 0 -7.0066 6.2711 4.3650 C 0 0 0 0 0 0 -7.5147 6.8213 5.5678 C 0 0 0 0 0 0 -6.9698 6.4070 6.8050 C 0 0 0 0 0 0 -5.9195 5.4558 6.8216 C 0 0 0 0 0 0 -7.5075 6.9683 7.9450 O 0 0 0 0 0 0 -7.0162 6.5422 9.2067 C 0 0 0 0 0 0 -8.5328 7.7515 5.6110 O 0 0 0 0 0 0 -9.1062 8.1872 4.3881 C 0 0 0 0 0 0 2.7066 -0.9014 3.8314 N 0 0 0 0 0 0 3.3387 -1.4548 4.8807 C 0 0 0 0 0 0 3.0752 -1.2290 6.0582 O 0 0 0 0 0 0 4.4431 -2.4468 4.5423 C 0 0 0 0 0 0 -2.6117 0.6373 -0.6065 H 0 0 0 0 0 0 -1.5360 1.9556 -1.0640 H 0 0 0 0 0 0 -1.3458 0.3661 -1.8045 H 0 0 0 0 0 0 -0.6795 -0.5922 0.4117 H 0 0 0 0 0 0 0.4042 0.7287 -0.0543 H 0 0 0 0 0 0 1.1082 -0.5056 1.8263 H 0 0 0 0 0 0 1.9497 0.8843 5.8150 H 0 0 0 0 0 0 0.1297 2.4977 5.6516 H 0 0 0 0 0 0 -2.3714 2.3953 5.4494 H 0 0 0 0 0 0 -3.4542 4.4930 3.8317 H 0 0 0 0 0 0 -5.6105 4.9135 3.4587 H 0 0 0 0 0 0 -7.4051 6.5555 3.4037 H 0 0 0 0 0 0 -5.4876 5.1182 7.7518 H 0 0 0 0 0 0 -7.1686 5.4721 9.3539 H 0 0 0 0 0 0 -5.9576 6.7778 9.3226 H 0 0 0 0 0 0 -7.5573 7.0631 9.9965 H 0 0 0 0 0 0 -8.3660 8.6728 3.7510 H 0 0 0 0 0 0 -9.5659 7.3597 3.8461 H 0 0 0 0 0 0 -9.8880 8.9167 4.5990 H 0 0 0 0 0 0 2.9921 -1.2456 2.9293 H 0 0 0 0 0 0 5.2113 -1.9734 3.9311 H 0 0 0 0 0 0 4.9148 -2.8134 5.4547 H 0 0 0 0 0 0 4.0377 -3.3029 4.0034 H 0 0 0 0 0 0 1 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 26 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 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 24 1 0 0 0 20 21 1 0 0 0 20 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 23 45 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 27 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01094181 > -1.42876 > 8.36297e-05 > 1 > ZINC01094181-372 $$$$ ZINC01112466 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -8.9500 4.6750 2.3322 C 0 0 0 0 0 0 -7.5744 4.0064 2.3501 C 0 0 0 0 0 0 -7.7622 2.5986 2.3468 O 0 0 0 0 0 0 -6.6387 1.7972 2.3569 C 0 0 0 0 0 0 -5.3064 2.2769 2.3790 C 0 0 0 0 0 0 -4.2170 1.3784 2.3874 C 0 0 0 0 0 0 -4.4621 -0.0130 2.3754 C 0 0 0 0 0 0 -5.7827 -0.4972 2.3536 C 0 0 0 0 0 0 -6.8587 0.4071 2.3443 C 0 0 0 0 0 0 -8.1413 -0.0452 2.3230 O 0 0 0 0 0 0 -2.7831 1.9214 2.4115 C 0 0 1 0 0 0 -2.8331 3.0124 2.3810 H 0 0 0 0 0 0 -2.0989 1.5172 3.7537 C 0 0 1 0 0 0 -2.2000 0.4404 3.8805 H 0 0 0 0 0 0 -0.5817 1.7843 3.7581 C 0 0 0 0 0 0 0.0469 2.1680 4.7469 O 0 0 0 0 0 0 0.1807 1.4170 2.4848 C 0 0 0 0 0 0 -0.4875 1.9246 1.1898 C 0 0 2 0 0 0 -1.9873 1.4785 1.1435 C 0 0 2 0 0 0 -1.9796 0.3887 1.1471 H 0 0 0 0 0 0 -2.7103 1.8598 -0.1709 C 0 0 0 0 0 0 -3.3781 2.8888 -0.2893 O 0 0 0 0 0 0 -2.5351 0.9424 -1.1384 O 0 0 0 0 0 0 -3.1556 1.1432 -2.3960 C 0 0 0 0 0 0 -2.7972 -0.0207 -3.3233 C 0 0 0 0 0 0 0.3380 1.4243 -0.0138 C 0 0 0 0 0 0 -0.3800 3.3389 1.1734 O 0 0 0 0 0 0 -2.7605 2.1732 4.9815 C 0 0 0 0 0 0 -3.3069 3.2777 4.9277 O 0 0 0 0 0 0 -2.6928 1.4003 6.0799 O 0 0 0 0 0 0 -3.2487 1.8764 7.2926 C 0 0 0 0 0 0 -3.0362 0.8281 8.3876 C 0 0 0 0 0 0 -9.5112 4.3892 1.4425 H 0 0 0 0 0 0 -9.5349 4.3881 3.2062 H 0 0 0 0 0 0 -8.8547 5.7609 2.3342 H 0 0 0 0 0 0 -7.0274 4.3162 3.2423 H 0 0 0 0 0 0 -7.0037 4.3173 1.4734 H 0 0 0 0 0 0 -5.0952 3.3355 2.3884 H 0 0 0 0 0 0 -3.6450 -0.7187 2.3821 H 0 0 0 0 0 0 -5.9741 -1.5601 2.3440 H 0 0 0 0 0 0 -8.7112 0.7126 2.3195 H 0 0 0 0 0 0 0.2588 0.3301 2.4580 H 0 0 0 0 0 0 1.1993 1.7965 2.5682 H 0 0 0 0 0 0 -4.2376 1.2058 -2.2690 H 0 0 0 0 0 0 -2.8204 2.0873 -2.8286 H 0 0 0 0 0 0 -3.2618 0.1070 -4.3011 H 0 0 0 0 0 0 -1.7192 -0.0868 -3.4708 H 0 0 0 0 0 0 -3.1410 -0.9695 -2.9111 H 0 0 0 0 0 0 0.2617 0.3415 -0.1210 H 0 0 0 0 0 0 1.3963 1.6652 0.0944 H 0 0 0 0 0 0 0.0075 1.8690 -0.9536 H 0 0 0 0 0 0 0.5301 3.5995 1.1712 H 0 0 0 0 0 0 -2.7722 2.8169 7.5736 H 0 0 0 0 0 0 -4.3136 2.0737 7.1600 H 0 0 0 0 0 0 -3.5197 -0.1136 8.1273 H 0 0 0 0 0 0 -1.9745 0.6321 8.5395 H 0 0 0 0 0 0 -3.4530 1.1683 9.3354 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 11 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 41 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 28 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 18 26 1 0 0 0 18 27 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 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC01112466 > 11_R_6_13_19_12 > 13_S_28_15_11_14 > 18_S_27_19_17_26 > 19_R_21_18_11_20 > 18.9868 > 0.000103573 > 1 > 11_R_6_13_19_12 > 13_S_28_15_11_14 > 18_S_27_19_17_26 > 19_R_21_18_11_20 > 11_R_6_13_19_12 > 13_S_28_15_11_14 > 18_S_27_19_17_26 > 19_R_21_18_11_20 > ZINC01112466-373 $$$$ ZINC01113535 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 6.7238 4.7658 -0.2560 C 0 0 0 0 0 0 5.8752 3.5634 0.1679 C 0 0 0 0 0 0 4.5118 3.8276 -0.1174 O 0 0 0 0 0 0 3.5921 2.9017 0.1766 C 0 0 0 0 0 0 3.8448 1.8114 0.6866 O 0 0 0 0 0 0 2.3590 3.4012 -0.1956 N 0 0 0 0 0 0 1.0749 2.8062 -0.1041 C 0 0 0 0 0 0 0.8287 1.5477 0.4904 C 0 0 0 0 0 0 -0.4789 1.0328 0.5396 C 0 0 0 0 0 0 -1.5637 1.7567 0.0026 C 0 0 0 0 0 0 -1.3080 3.0145 -0.5858 C 0 0 0 0 0 0 0.0030 3.5496 -0.6449 C 0 0 0 0 0 0 0.3099 4.7732 -1.2090 O 0 0 0 0 0 0 -0.7466 5.5436 -1.7627 C 0 0 0 0 0 0 -2.9334 1.2123 0.0542 C 0 0 0 0 0 0 -4.0227 2.0327 0.4137 C 0 0 0 0 0 0 -5.3303 1.5177 0.4618 C 0 0 0 0 0 0 -5.5719 0.1613 0.1462 C 0 0 0 0 0 0 -4.4954 -0.6790 -0.2130 C 0 0 0 0 0 0 -3.1844 -0.1422 -0.2557 C 0 0 0 0 0 0 -4.7978 -1.9950 -0.5068 O 0 0 0 0 0 0 -3.7366 -2.8645 -0.8730 C 0 0 0 0 0 0 -6.8557 -0.4409 0.1703 N 0 0 0 0 0 0 -8.0920 0.1251 0.4145 C 0 0 0 0 0 0 -8.3487 1.2989 0.6774 O 0 0 0 0 0 0 -9.0097 -0.8432 0.3151 O 0 0 0 0 0 0 -10.3757 -0.5256 0.5230 C 0 0 0 0 0 0 -11.2212 -1.7917 0.3563 C 0 0 0 0 0 0 6.6220 4.9598 -1.3239 H 0 0 0 0 0 0 6.4230 5.6659 0.2804 H 0 0 0 0 0 0 7.7787 4.5882 -0.0470 H 0 0 0 0 0 0 5.9992 3.3721 1.2350 H 0 0 0 0 0 0 6.1976 2.6678 -0.3653 H 0 0 0 0 0 0 2.3845 4.3192 -0.6122 H 0 0 0 0 0 0 1.6225 0.9574 0.9206 H 0 0 0 0 0 0 -0.6463 0.0735 1.0069 H 0 0 0 0 0 0 -2.1443 3.5547 -1.0002 H 0 0 0 0 0 0 -1.4884 5.8052 -1.0069 H 0 0 0 0 0 0 -0.3422 6.4737 -2.1619 H 0 0 0 0 0 0 -1.2354 5.0182 -2.5843 H 0 0 0 0 0 0 -3.8591 3.0697 0.6678 H 0 0 0 0 0 0 -6.1279 2.1852 0.7484 H 0 0 0 0 0 0 -2.3445 -0.7573 -0.5371 H 0 0 0 0 0 0 -3.2389 -2.5254 -1.7826 H 0 0 0 0 0 0 -3.0028 -2.9583 -0.0713 H 0 0 0 0 0 0 -4.1378 -3.8587 -1.0693 H 0 0 0 0 0 0 -6.8779 -1.4268 -0.0412 H 0 0 0 0 0 0 -10.5107 -0.1113 1.5233 H 0 0 0 0 0 0 -10.6913 0.2353 -0.1925 H 0 0 0 0 0 0 -10.9273 -2.5563 1.0756 H 0 0 0 0 0 0 -12.2780 -1.5747 0.5115 H 0 0 0 0 0 0 -11.1084 -2.2090 -0.6445 H 0 0 0 0 0 0 1 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 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 15 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 14 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 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 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 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01113535 > -31.7439 > 5.9225e-05 > 1 > ZINC01113535-374 $$$$ ZINC01114218 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -1.8985 0.0132 -0.3507 C 0 0 0 0 0 0 -0.3986 0.3045 -0.1975 C 0 0 2 0 0 0 -0.0825 -0.0922 0.7690 H 0 0 0 0 0 0 -0.1151 1.8166 -0.2095 C 0 0 0 0 0 0 1.3854 2.1085 -0.0484 C 0 0 0 0 0 0 2.2320 1.4102 -1.1384 C 0 0 2 0 0 0 1.8914 1.7937 -2.1019 H 0 0 0 0 0 0 1.9341 -0.1109 -1.1387 C 0 0 1 0 0 0 2.2640 -0.5252 -0.1853 H 0 0 0 0 0 0 0.4277 -0.3956 -1.2904 C 0 0 0 0 0 0 2.6066 -0.7271 -2.2309 O 0 0 0 0 0 0 3.3134 -1.8567 -2.0519 C 0 0 0 0 0 0 3.4320 -2.4649 -0.9869 O 0 0 0 0 0 0 3.9695 -2.3238 -3.3485 C 0 0 0 0 0 0 5.0214 -3.7892 -3.1209 S 0 0 0 0 0 0 5.6128 -4.0517 -4.8287 C 0 0 0 0 0 0 5.2459 -3.2834 -5.8114 N 0 0 0 0 0 0 5.6759 -3.5522 -7.1120 C 0 0 0 0 0 0 5.3969 -2.8090 -8.0501 O 0 0 0 0 0 0 6.4525 -4.7745 -7.3209 C 0 0 0 0 0 0 6.8201 -5.5452 -6.2769 C 0 0 0 0 0 0 6.4741 -5.1610 -4.9775 N 0 0 0 0 0 0 7.0677 -5.8761 -3.8412 C 0 0 0 0 0 0 6.2732 -7.1015 -3.4322 C 0 0 0 0 0 0 6.7890 -8.3343 -3.3127 C 0 0 0 0 0 0 7.5307 -6.7028 -6.5446 N 0 0 0 0 0 0 3.7503 1.7363 -1.0371 C 0 0 0 0 0 0 4.0515 3.2210 -1.3062 C 0 0 0 0 0 0 4.4074 1.2791 0.2788 C 0 0 0 0 0 0 -2.2823 0.3848 -1.3015 H 0 0 0 0 0 0 -2.0977 -1.0582 -0.3083 H 0 0 0 0 0 0 -2.4744 0.4842 0.4466 H 0 0 0 0 0 0 -0.4746 2.2564 -1.1411 H 0 0 0 0 0 0 -0.6682 2.3062 0.5934 H 0 0 0 0 0 0 1.5365 3.1870 -0.0787 H 0 0 0 0 0 0 1.7034 1.7804 0.9413 H 0 0 0 0 0 0 0.2571 -1.4722 -1.2493 H 0 0 0 0 0 0 0.0909 -0.0668 -2.2746 H 0 0 0 0 0 0 3.1921 -2.5510 -4.0775 H 0 0 0 0 0 0 4.5715 -1.5117 -3.7556 H 0 0 0 0 0 0 6.7152 -5.0455 -8.3328 H 0 0 0 0 0 0 8.0860 -6.1727 -4.0942 H 0 0 0 0 0 0 7.1918 -5.2248 -2.9767 H 0 0 0 0 0 0 5.2250 -6.9403 -3.2208 H 0 0 0 0 0 0 6.1684 -9.1669 -3.0136 H 0 0 0 0 0 0 7.8333 -8.5318 -3.5062 H 0 0 0 0 0 0 7.6134 -7.0502 -7.4888 H 0 0 0 0 0 0 7.5974 -7.4100 -5.8258 H 0 0 0 0 0 0 4.2480 1.1890 -1.8387 H 0 0 0 0 0 0 3.6801 3.8647 -0.5090 H 0 0 0 0 0 0 5.1257 3.3920 -1.3846 H 0 0 0 0 0 0 3.6021 3.5535 -2.2425 H 0 0 0 0 0 0 4.0067 1.8101 1.1419 H 0 0 0 0 0 0 4.2739 0.2107 0.4495 H 0 0 0 0 0 0 5.4821 1.4627 0.2583 H 0 0 0 0 0 0 1 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 10 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 7 1 0 0 0 6 8 1 0 0 0 6 27 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 1 0 0 0 10 37 1 0 0 0 10 38 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 22 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 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 26 1 0 0 0 22 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 45 1 0 0 0 25 46 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 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC01114218 > 2_R_10_4_1_3 > 6_S_8_27_5_7 > 8_R_11_6_10_9 > 18.1996 > 8.64147e-05 > 1 > 2_R_10_4_1_3 > 6_S_8_27_5_7 > 8_R_11_6_10_9 > 2_R_10_4_1_3 > 6_S_8_27_5_7 > 8_R_11_6_10_9 > ZINC01114218-375 $$$$ ZINC01118875 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.8171 -0.7924 -0.2073 C 0 0 0 0 0 0 -3.9663 0.4782 -0.1860 C 0 0 0 0 0 0 -2.5995 0.0977 -0.1190 O 0 0 0 0 0 0 -1.6452 1.0882 -0.0891 C 0 0 0 0 0 0 -1.9285 2.4753 -0.1208 C 0 0 0 0 0 0 -0.8787 3.4122 -0.0859 C 0 0 0 0 0 0 0.4629 2.9987 -0.0194 C 0 0 0 0 0 0 0.7440 1.6153 0.0121 C 0 0 0 0 0 0 -0.3033 0.6688 -0.0225 C 0 0 0 0 0 0 2.1042 1.2579 0.0787 C 0 0 0 0 0 0 3.0756 2.1887 0.1102 N 0 0 0 0 0 0 2.6973 3.4588 0.0759 C 0 0 0 0 0 0 1.4506 3.9019 0.0132 N 0 0 0 0 0 0 3.7607 4.3372 0.1122 N 0 0 0 0 0 0 3.8716 5.7270 0.0998 C 0 0 0 0 0 0 5.1975 6.1690 0.1531 N 0 0 0 0 0 0 5.9646 5.5215 0.1939 H 0 0 0 0 0 0 5.5629 7.4657 0.1576 C 0 0 0 0 0 0 6.7567 7.7585 0.2098 O 0 0 0 0 0 0 4.4573 8.4334 0.1000 C 0 0 0 0 0 0 3.1812 7.9649 0.0412 C 0 0 0 0 0 0 2.9104 6.5926 0.0462 N 0 0 0 0 0 0 1.9667 8.8731 -0.0313 C 0 0 0 0 0 0 4.8038 9.9194 0.0750 C 0 0 0 0 0 0 4.9306 10.5155 1.4895 C 0 0 0 0 0 0 5.3333 12.0033 1.5096 C 0 0 0 0 0 0 4.2407 12.9147 0.9260 C 0 0 0 0 0 0 5.6924 12.4468 2.9355 C 0 0 0 0 0 0 2.5690 -0.1859 0.1194 C 0 0 0 0 0 0 -5.8789 -0.5513 -0.2586 H 0 0 0 0 0 0 -4.5712 -1.4117 -1.0701 H 0 0 0 0 0 0 -4.6509 -1.3878 0.6907 H 0 0 0 0 0 0 -4.2364 1.0855 0.6794 H 0 0 0 0 0 0 -4.1564 1.0616 -1.0883 H 0 0 0 0 0 0 -2.9403 2.8461 -0.1717 H 0 0 0 0 0 0 -1.0864 4.4709 -0.1097 H 0 0 0 0 0 0 -0.0993 -0.3907 0.0011 H 0 0 0 0 0 0 4.5917 3.7789 0.1573 H 0 0 0 0 0 0 1.9269 9.3775 -0.9966 H 0 0 0 0 0 0 1.0445 8.3033 0.0889 H 0 0 0 0 0 0 1.9983 9.6265 0.7556 H 0 0 0 0 0 0 5.7351 10.0628 -0.4749 H 0 0 0 0 0 0 4.0468 10.4526 -0.4969 H 0 0 0 0 0 0 3.9963 10.3783 2.0355 H 0 0 0 0 0 0 5.6818 9.9406 2.0338 H 0 0 0 0 0 0 6.2308 12.1194 0.8994 H 0 0 0 0 0 0 4.5322 13.9637 0.9855 H 0 0 0 0 0 0 4.0515 12.6979 -0.1249 H 0 0 0 0 0 0 3.2992 12.8019 1.4646 H 0 0 0 0 0 0 6.5044 11.8437 3.3435 H 0 0 0 0 0 0 6.0193 13.4869 2.9554 H 0 0 0 0 0 0 4.8391 12.3533 3.6082 H 0 0 0 0 0 0 2.2407 -0.7152 -0.7751 H 0 0 0 0 0 0 3.6563 -0.2533 0.1696 H 0 0 0 0 0 0 2.1604 -0.6912 0.9944 H 0 0 0 0 0 0 1 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 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 29 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 22 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 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 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 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 28 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC01118875 > -107.174 > 8.67341e-05 > 1 > ZINC01118875-376 $$$$ ZINC01118875 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -4.8509 -0.3834 -0.1455 C 0 0 0 0 0 0 -3.9204 0.8301 -0.1226 C 0 0 0 0 0 0 -2.5797 0.3622 -0.0885 O 0 0 0 0 0 0 -1.5624 1.2877 -0.0632 C 0 0 0 0 0 0 -1.7543 2.6903 -0.0688 C 0 0 0 0 0 0 -0.6450 3.5572 -0.0411 C 0 0 0 0 0 0 0.6679 3.0542 -0.0076 C 0 0 0 0 0 0 0.8571 1.6559 -0.0021 C 0 0 0 0 0 0 -0.2504 0.7807 -0.0297 C 0 0 0 0 0 0 2.1900 1.2048 0.0320 C 0 0 0 0 0 0 3.2192 2.0685 0.0576 N 0 0 0 0 0 0 2.9339 3.3609 0.0498 C 0 0 0 0 0 0 1.7136 3.8999 0.0185 N 0 0 0 0 0 0 4.0405 4.1866 0.0775 N 0 0 0 0 0 0 4.2471 5.5580 0.0830 C 0 0 0 0 0 0 5.4547 6.0254 0.1131 N 0 0 0 0 0 0 2.2018 5.9304 0.0303 H 0 0 0 0 0 0 5.6754 7.4114 0.1208 C 0 0 0 0 0 0 6.8217 7.8544 0.1513 O 0 0 0 0 0 0 4.4961 8.3038 0.0955 C 0 0 0 0 0 0 3.2669 7.7368 0.0557 C 0 0 0 0 0 0 3.1223 6.3629 0.0547 N 0 0 0 0 0 0 1.9620 8.5169 0.0189 C 0 0 0 0 0 0 4.7164 9.8139 0.0844 C 0 0 0 0 0 0 4.7948 10.4072 1.5038 C 0 0 0 0 0 0 5.0681 11.9238 1.5356 C 0 0 0 0 0 0 3.9003 12.7436 0.9616 C 0 0 0 0 0 0 5.3922 12.3845 2.9645 C 0 0 0 0 0 0 2.5593 -0.2671 0.0421 C 0 0 0 0 0 0 -5.8960 -0.0748 -0.1720 H 0 0 0 0 0 0 -4.6617 -1.0034 -1.0220 H 0 0 0 0 0 0 -4.7061 -1.0026 0.7401 H 0 0 0 0 0 0 -4.1348 1.4394 0.7569 H 0 0 0 0 0 0 -4.0901 1.4385 -1.0123 H 0 0 0 0 0 0 -2.7418 3.1244 -0.0940 H 0 0 0 0 0 0 -0.7990 4.6241 -0.0455 H 0 0 0 0 0 0 -0.1160 -0.2905 -0.0257 H 0 0 0 0 0 0 4.8818 3.6343 0.0990 H 0 0 0 0 0 0 1.8910 9.0927 -0.9045 H 0 0 0 0 0 0 1.0912 7.8631 0.0738 H 0 0 0 0 0 0 1.9114 9.2114 0.8582 H 0 0 0 0 0 0 5.6330 10.0381 -0.4637 H 0 0 0 0 0 0 3.9174 10.2857 -0.4835 H 0 0 0 0 0 0 3.8794 10.1848 2.0534 H 0 0 0 0 0 0 5.5969 9.8946 2.0384 H 0 0 0 0 0 0 5.9512 12.1206 0.9251 H 0 0 0 0 0 0 4.1029 13.8129 1.0294 H 0 0 0 0 0 0 3.7284 12.5207 -0.0910 H 0 0 0 0 0 0 2.9733 12.5478 1.5014 H 0 0 0 0 0 0 6.2539 11.8487 3.3648 H 0 0 0 0 0 0 5.6308 13.4481 2.9923 H 0 0 0 0 0 0 4.5526 12.2136 3.6389 H 0 0 0 0 0 0 2.1809 -0.7601 -0.8534 H 0 0 0 0 0 0 3.6409 -0.4057 0.0696 H 0 0 0 0 0 0 2.1360 -0.7592 0.9177 H 0 0 0 0 0 0 1 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 13 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 29 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 22 1 0 0 0 15 16 2 0 0 0 16 18 1 0 0 0 17 22 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 23 1 0 0 0 21 22 1 0 0 0 23 39 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 27 1 0 0 0 26 28 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC01118875 > -104.502 > 8.31921e-05 > 1 > ZINC01118875-377 $$$$ ZINC01119424 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 9.9379 5.7146 3.4837 C 0 0 0 0 0 0 9.4874 5.2414 2.0991 C 0 0 0 0 0 0 8.1283 4.8449 2.1613 O 0 0 0 0 0 0 7.5289 4.3944 1.0484 C 0 0 0 0 0 0 8.0678 4.2873 -0.0544 O 0 0 0 0 0 0 6.0678 4.0133 1.2936 C 0 0 0 0 0 0 5.4647 3.5676 0.0848 O 0 0 0 0 0 0 4.1456 3.1806 0.1291 C 0 0 0 0 0 0 3.5700 2.7505 -1.0845 C 0 0 0 0 0 0 2.2256 2.3322 -1.1361 C 0 0 0 0 0 0 1.4497 2.3437 0.0370 C 0 0 0 0 0 0 2.0060 2.7729 1.2567 C 0 0 0 0 0 0 3.3514 3.1907 1.3047 C 0 0 0 0 0 0 -0.2519 1.7849 -0.0274 S 0 0 0 0 0 0 -0.8429 2.1788 -1.3138 O 0 0 0 0 0 0 -0.9241 2.0690 1.2490 O 0 0 0 0 0 0 -0.1088 0.0705 -0.1240 N 0 0 0 0 0 0 0.6531 -0.7601 0.6089 C 0 0 0 0 0 0 1.1519 -1.9366 0.0132 C 0 0 0 0 0 0 1.9622 -2.8201 0.7518 C 0 0 0 0 0 0 2.2774 -2.5430 2.0993 C 0 0 0 0 0 0 1.7661 -1.3735 2.6993 C 0 0 0 0 0 0 0.9570 -0.4894 1.9604 C 0 0 0 0 0 0 3.1536 -3.4937 2.9034 C 0 0 0 0 0 0 2.4984 -4.8752 3.0495 C 0 0 0 0 0 0 4.5662 -3.5941 2.3090 C 0 0 0 0 0 0 9.3418 6.5626 3.8214 H 0 0 0 0 0 0 9.8400 4.9180 4.2215 H 0 0 0 0 0 0 10.9822 6.0264 3.4650 H 0 0 0 0 0 0 10.1034 4.4036 1.7685 H 0 0 0 0 0 0 9.6066 6.0440 1.3696 H 0 0 0 0 0 0 5.5370 4.8835 1.6808 H 0 0 0 0 0 0 6.0326 3.2246 2.0456 H 0 0 0 0 0 0 4.1696 2.7426 -1.9835 H 0 0 0 0 0 0 1.7846 2.0027 -2.0654 H 0 0 0 0 0 0 1.3970 2.7772 2.1489 H 0 0 0 0 0 0 3.7481 3.5126 2.2553 H 0 0 0 0 0 0 -0.4471 -0.2898 -1.0003 H 0 0 0 0 0 0 0.9272 -2.1702 -1.0172 H 0 0 0 0 0 0 2.3413 -3.7135 0.2780 H 0 0 0 0 0 0 1.9856 -1.1482 3.7326 H 0 0 0 0 0 0 0.5637 0.3892 2.4498 H 0 0 0 0 0 0 3.2570 -3.0805 3.9080 H 0 0 0 0 0 0 2.3685 -5.3658 2.0847 H 0 0 0 0 0 0 3.1024 -5.5325 3.6753 H 0 0 0 0 0 0 1.5151 -4.7921 3.5138 H 0 0 0 0 0 0 4.5527 -4.0118 1.3022 H 0 0 0 0 0 0 5.0358 -2.6114 2.2535 H 0 0 0 0 0 0 5.2060 -4.2298 2.9214 H 0 0 0 0 0 0 1 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 6 33 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 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 15 2 0 0 0 14 16 2 0 0 0 14 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 24 25 1 0 0 0 24 26 1 0 0 0 24 43 1 0 0 0 25 44 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 26 49 1 0 0 0 M END > ZINC01119424 > -11.9903 > 9.08058e-05 > 1 > ZINC01119424-378 $$$$ ZINC01134008 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 7.0380 2.9721 -2.6914 C 0 0 0 0 0 0 5.6349 2.6391 -2.2281 C 0 0 0 0 0 0 5.0977 3.2641 -1.0867 C 0 0 0 0 0 0 3.7945 2.9519 -0.6551 C 0 0 0 0 0 0 3.0087 2.0063 -1.3605 C 0 0 0 0 0 0 3.5565 1.3812 -2.5032 C 0 0 0 0 0 0 4.8622 1.6964 -2.9332 C 0 0 0 0 0 0 2.7369 0.3629 -3.2724 C 0 0 0 0 0 0 1.7260 1.6506 -1.0008 O 0 0 0 0 0 0 1.1569 2.2466 0.1568 C 0 0 0 0 0 0 -0.2538 1.6664 0.3220 C 0 0 1 0 0 0 -0.2033 0.5798 0.2316 H 0 0 0 0 0 0 -0.9040 2.0851 1.6563 C 0 0 0 0 0 0 -2.1649 1.3668 1.8975 N 0 0 0 0 0 0 -3.3815 2.1752 1.7421 C 0 0 0 0 0 0 -2.1490 0.0582 2.2520 C 0 0 0 0 0 0 -1.1113 -0.5314 2.5533 O 0 0 0 0 0 0 -3.4446 -0.7065 2.2825 C 0 0 0 0 0 0 -3.7709 -1.4844 3.4097 C 0 0 0 0 0 0 -4.9649 -2.2285 3.4422 C 0 0 0 0 0 0 -5.8540 -2.2284 2.3362 C 0 0 0 0 0 0 -5.5087 -1.4755 1.1810 C 0 0 0 0 0 0 -4.3094 -0.7276 1.1674 C 0 0 0 0 0 0 -6.3716 -1.4452 -0.0170 N 0 3 0 0 0 0 -6.4449 -0.3843 -0.6310 O 0 0 0 0 0 0 -6.9346 -2.4758 -0.3713 O 0 5 0 0 0 0 -7.0511 -2.9160 2.3449 O 0 0 0 0 0 0 -7.3533 -3.7569 3.4489 C 0 0 0 0 0 0 -1.0337 2.2056 -0.7250 O 0 0 0 0 0 0 7.7539 2.2785 -2.2499 H 0 0 0 0 0 0 7.1153 2.9019 -3.7768 H 0 0 0 0 0 0 7.3159 3.9854 -2.4001 H 0 0 0 0 0 0 5.6824 3.9862 -0.5355 H 0 0 0 0 0 0 3.4230 3.4551 0.2236 H 0 0 0 0 0 0 5.2738 1.2125 -3.8071 H 0 0 0 0 0 0 1.8350 0.8292 -3.6689 H 0 0 0 0 0 0 3.2979 -0.0590 -4.1062 H 0 0 0 0 0 0 2.4395 -0.4542 -2.6146 H 0 0 0 0 0 0 1.1218 3.3345 0.0719 H 0 0 0 0 0 0 1.7622 1.9915 1.0284 H 0 0 0 0 0 0 -0.2184 1.8729 2.4792 H 0 0 0 0 0 0 -1.0442 3.1664 1.6755 H 0 0 0 0 0 0 -3.7154 2.1540 0.7041 H 0 0 0 0 0 0 -4.1981 1.8293 2.3769 H 0 0 0 0 0 0 -3.2111 3.2182 2.0084 H 0 0 0 0 0 0 -3.1006 -1.5068 4.2583 H 0 0 0 0 0 0 -5.1754 -2.7921 4.3380 H 0 0 0 0 0 0 -4.0500 -0.1714 0.2774 H 0 0 0 0 0 0 -7.4608 -3.1830 4.3702 H 0 0 0 0 0 0 -8.3014 -4.2621 3.2647 H 0 0 0 0 0 0 -6.5925 -4.5266 3.5860 H 0 0 0 0 0 0 -0.5401 2.0788 -1.5252 H 0 0 0 0 0 0 1 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 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 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 13 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 15 43 1 0 0 0 15 44 1 0 0 0 15 45 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01134008 > 11_R_29_10_13_12 > 37.6303 > 0.000104508 > 1 > 11_R_29_10_13_12 > 11_R_29_10_13_12 > ZINC01134008-379 $$$$ ZINC01134009 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.2272 4.2317 -1.0333 C 0 0 0 0 0 0 -1.0418 3.2976 -0.9057 C 0 0 0 0 0 0 -1.2250 1.9750 -0.4589 C 0 0 0 0 0 0 -0.1226 1.1071 -0.3427 C 0 0 0 0 0 0 1.1823 1.5512 -0.6736 C 0 0 0 0 0 0 1.3571 2.8791 -1.1231 C 0 0 0 0 0 0 0.2508 3.7461 -1.2389 C 0 0 0 0 0 0 2.7448 3.3758 -1.4804 C 0 0 0 0 0 0 2.3096 0.7614 -0.5897 O 0 0 0 0 0 0 2.1800 -0.5551 -0.0755 C 0 0 0 0 0 0 3.5697 -1.2168 -0.0551 C 0 0 2 0 0 0 4.1160 -0.9310 -0.9557 H 0 0 0 0 0 0 3.4668 -2.7540 0.0124 C 0 0 0 0 0 0 4.7959 -3.3848 0.0118 N 0 0 0 0 0 0 5.4059 -3.5575 -1.3132 C 0 0 0 0 0 0 5.3760 -3.7677 1.1777 C 0 0 0 0 0 0 4.7667 -3.7963 2.2477 O 0 0 0 0 0 0 6.8198 -4.1900 1.1625 C 0 0 0 0 0 0 7.1992 -5.4104 1.7529 C 0 0 0 0 0 0 8.5497 -5.8060 1.7681 C 0 0 0 0 0 0 9.5578 -4.9785 1.2087 C 0 0 0 0 0 0 9.1826 -3.7277 0.6473 C 0 0 0 0 0 0 7.8214 -3.3477 0.6352 C 0 0 0 0 0 0 10.1767 -2.8044 0.0648 N 0 3 0 0 0 0 9.8406 -2.1746 -0.9346 O 0 0 0 0 0 0 11.2645 -2.6752 0.6165 O 0 5 0 0 0 0 10.8870 -5.3494 1.1701 O 0 0 0 0 0 0 11.2894 -6.5354 1.8400 C 0 0 0 0 0 0 4.2823 -0.7587 1.0803 O 0 0 0 0 0 0 -2.6295 4.1921 -2.0457 H 0 0 0 0 0 0 -3.0195 3.9560 -0.3368 H 0 0 0 0 0 0 -1.9352 5.2602 -0.8190 H 0 0 0 0 0 0 -2.2124 1.6190 -0.2032 H 0 0 0 0 0 0 -0.3085 0.1026 0.0028 H 0 0 0 0 0 0 0.3946 4.7597 -1.5840 H 0 0 0 0 0 0 3.1511 2.7915 -2.3061 H 0 0 0 0 0 0 2.7350 4.4250 -1.7752 H 0 0 0 0 0 0 3.4132 3.2680 -0.6256 H 0 0 0 0 0 0 1.7324 -0.5565 0.9199 H 0 0 0 0 0 0 1.5221 -1.1176 -0.7400 H 0 0 0 0 0 0 2.8771 -3.0528 0.8812 H 0 0 0 0 0 0 2.8952 -3.1187 -0.8417 H 0 0 0 0 0 0 6.0571 -2.7145 -1.5458 H 0 0 0 0 0 0 5.9940 -4.4745 -1.3744 H 0 0 0 0 0 0 4.6572 -3.6160 -2.1033 H 0 0 0 0 0 0 6.4467 -6.0498 2.1943 H 0 0 0 0 0 0 8.7839 -6.7594 2.2161 H 0 0 0 0 0 0 7.5503 -2.3846 0.2256 H 0 0 0 0 0 0 11.0359 -6.5020 2.9005 H 0 0 0 0 0 0 10.8425 -7.4210 1.3865 H 0 0 0 0 0 0 12.3718 -6.6391 1.7645 H 0 0 0 0 0 0 3.8140 -1.0058 1.8648 H 0 0 0 0 0 0 1 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 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 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 29 1 0 0 0 13 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 15 43 1 0 0 0 15 44 1 0 0 0 15 45 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01134009 > 11_S_29_10_13_12 > 42.0607 > 0.000106627 > 1 > 11_S_29_10_13_12 > 11_S_29_10_13_12 > ZINC01134009-380 $$$$ ZINC01135678 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.3235 -2.3888 -0.0014 C 0 0 0 0 0 0 3.1406 -1.4261 -0.1149 C 0 0 0 0 0 0 1.9691 -2.1170 0.2894 O 0 0 0 0 0 0 0.7621 -1.4481 0.2712 C 0 0 0 0 0 0 0.6194 -0.0973 -0.1341 C 0 0 0 0 0 0 -0.6381 0.5390 -0.1153 C 0 0 0 0 0 0 -1.7644 -0.1760 0.3398 C 0 0 0 0 0 0 -1.6452 -1.5205 0.7404 C 0 0 0 0 0 0 -0.3857 -2.1585 0.6964 C 0 0 0 0 0 0 -0.2941 -3.4643 1.1069 O 0 0 0 0 0 0 -0.0642 -4.3924 0.0552 C 0 0 0 0 0 0 -0.2812 -5.8266 0.5032 C 0 0 0 0 0 0 0.4044 -6.8777 -0.1403 C 0 0 0 0 0 0 0.1911 -8.2126 0.2559 C 0 0 0 0 0 0 -0.7161 -8.5062 1.2945 C 0 0 0 0 0 0 -1.4072 -7.4577 1.9355 C 0 0 0 0 0 0 -1.1930 -6.1235 1.5384 C 0 0 0 0 0 0 -0.9430 -9.9408 1.7240 C 0 0 0 0 0 0 -2.8773 -2.2750 1.2098 C 0 0 0 0 0 0 -2.9232 -2.4610 2.7125 C 0 0 0 0 0 0 -4.0460 -2.4418 3.4470 C 0 0 0 0 0 0 -0.7273 1.9526 -0.5192 C 0 0 0 0 0 0 -1.5649 2.5606 -1.3983 C 0 0 0 0 0 0 -2.5321 1.8565 -2.2685 C 0 0 0 0 0 0 -2.6814 0.6388 -2.3386 O 0 0 0 0 0 0 -3.3028 2.6247 -3.0551 N 0 0 0 0 0 0 -3.2648 3.9585 -3.1587 C 0 0 0 0 0 0 -4.0138 4.5675 -3.9118 O 0 0 0 0 0 0 -2.3616 4.5925 -2.4016 N 0 0 0 0 0 0 -1.5009 4.0268 -1.5416 C 0 0 0 0 0 0 -0.7238 4.7534 -0.9219 O 0 0 0 0 0 0 4.4420 -2.7395 1.0241 H 0 0 0 0 0 0 4.1776 -3.2617 -0.6380 H 0 0 0 0 0 0 5.2529 -1.9047 -0.3010 H 0 0 0 0 0 0 3.0448 -1.0831 -1.1462 H 0 0 0 0 0 0 3.3109 -0.5579 0.5235 H 0 0 0 0 0 0 1.4710 0.4758 -0.4648 H 0 0 0 0 0 0 -2.7303 0.3056 0.3790 H 0 0 0 0 0 0 -0.7388 -4.1913 -0.7789 H 0 0 0 0 0 0 0.9539 -4.2927 -0.3211 H 0 0 0 0 0 0 1.0984 -6.6612 -0.9392 H 0 0 0 0 0 0 0.7268 -9.0083 -0.2414 H 0 0 0 0 0 0 -2.1036 -7.6697 2.7337 H 0 0 0 0 0 0 -1.7281 -5.3252 2.0323 H 0 0 0 0 0 0 -0.7968 -10.6257 0.8883 H 0 0 0 0 0 0 -0.2445 -10.2103 2.5164 H 0 0 0 0 0 0 -1.9578 -10.0792 2.0981 H 0 0 0 0 0 0 -3.7841 -1.7774 0.8640 H 0 0 0 0 0 0 -2.8742 -3.2607 0.7430 H 0 0 0 0 0 0 -1.9731 -2.6409 3.1970 H 0 0 0 0 0 0 -4.0116 -2.5920 4.5162 H 0 0 0 0 0 0 -5.0125 -2.2767 2.9936 H 0 0 0 0 0 0 -0.0580 2.5870 0.0457 H 0 0 0 0 0 0 -3.9692 2.1430 -3.6376 H 0 0 0 0 0 0 -2.3232 5.5960 -2.4859 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 22 1 0 0 0 7 8 2 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 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 18 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 53 1 0 0 0 23 30 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 54 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 31 2 0 0 0 M END > ZINC01135678 > -30.901 > 0.000101291 > 1 > ZINC01135678-381 $$$$ ZINC01141761 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -4.0980 6.7263 9.4352 C 0 0 0 0 0 0 -4.7671 5.8538 8.3699 C 0 0 0 0 0 0 -3.7969 5.4554 7.4169 O 0 0 0 0 0 0 -4.1726 4.6779 6.3897 C 0 0 0 0 0 0 -5.3177 4.2690 6.1907 O 0 0 0 0 0 0 -3.0036 4.3430 5.4614 C 0 0 0 0 0 0 -3.4392 3.4939 4.4065 O 0 0 0 0 0 0 -2.5059 3.0866 3.4820 C 0 0 0 0 0 0 -2.9576 2.2211 2.4639 C 0 0 0 0 0 0 -2.0737 1.7533 1.4716 C 0 0 0 0 0 0 -0.7250 2.1520 1.4992 C 0 0 0 0 0 0 -0.2574 3.0197 2.5035 C 0 0 0 0 0 0 -1.1441 3.4850 3.4958 C 0 0 0 0 0 0 0.3893 1.5892 0.2138 S 0 0 0 0 0 0 0.5408 0.1324 0.3160 O 0 0 0 0 0 0 1.5621 2.4746 0.1831 O 0 0 0 0 0 0 -0.4950 1.8872 -1.2230 N 0 0 1 0 0 0 -0.6649 3.2776 -1.6465 C 0 0 0 0 0 0 -1.6992 3.3695 -2.7786 C 0 0 0 0 0 0 -1.9118 4.7936 -3.2639 C 0 0 0 0 0 0 -1.4471 5.2157 -4.4561 C 0 0 0 0 0 0 -1.6648 6.6123 -5.0112 C 0 0 0 0 0 0 -2.7657 7.3762 -4.2569 C 0 0 0 0 0 0 -2.6267 7.1901 -2.7412 C 0 0 0 0 0 0 -2.7201 5.7052 -2.3464 C 0 0 0 0 0 0 -3.3070 6.1800 9.9494 H 0 0 0 0 0 0 -3.6577 7.6192 8.9910 H 0 0 0 0 0 0 -4.8229 7.0477 10.1831 H 0 0 0 0 0 0 -5.5662 6.4088 7.8759 H 0 0 0 0 0 0 -5.2164 4.9734 8.8320 H 0 0 0 0 0 0 -2.2222 3.8520 6.0421 H 0 0 0 0 0 0 -2.6008 5.2716 5.0561 H 0 0 0 0 0 0 -3.9939 1.9151 2.4470 H 0 0 0 0 0 0 -2.4179 1.0929 0.6891 H 0 0 0 0 0 0 0.7795 3.3235 2.5050 H 0 0 0 0 0 0 -0.7540 4.1476 4.2532 H 0 0 0 0 0 0 -0.1065 1.3023 -1.9606 H 0 0 0 0 0 0 -0.9771 3.8746 -0.7894 H 0 0 0 0 0 0 0.2996 3.6727 -1.9708 H 0 0 0 0 0 0 -1.3780 2.7502 -3.6172 H 0 0 0 0 0 0 -2.6592 2.9672 -2.4516 H 0 0 0 0 0 0 -0.8714 4.5449 -5.0780 H 0 0 0 0 0 0 -0.7192 7.1519 -4.9482 H 0 0 0 0 0 0 -1.9202 6.5438 -6.0692 H 0 0 0 0 0 0 -2.7306 8.4351 -4.5162 H 0 0 0 0 0 0 -3.7449 7.0143 -4.5742 H 0 0 0 0 0 0 -1.6653 7.5925 -2.4183 H 0 0 0 0 0 0 -3.3915 7.7638 -2.2163 H 0 0 0 0 0 0 -3.7598 5.3774 -2.3821 H 0 0 0 0 0 0 -2.3942 5.5904 -1.3130 H 0 0 0 0 0 0 1 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 7 1 0 0 0 6 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 14 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 36 1 0 0 0 14 15 2 0 0 0 14 16 2 0 0 0 14 17 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 20 1 0 0 0 19 40 1 0 0 0 19 41 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 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 47 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC01141761 > -0.674507 > 8.83048e-05 > 1 > 17_R_14_18_37 > 17_R_14_18_37 > ZINC01141761-382 $$$$ ZINC01152629 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.3191 1.3133 -1.0921 C 0 0 0 0 0 0 -0.3762 0.8182 0.0099 C 0 0 0 0 0 0 -0.8335 1.2112 1.3332 N 0 0 0 0 0 0 -0.2214 0.9289 2.5301 C 0 0 0 0 0 0 -0.8462 1.4037 3.5893 N 0 0 0 0 0 0 -0.2136 1.1024 4.7085 C 0 0 0 0 0 0 0.9059 0.4187 4.8515 N 0 0 0 0 0 0 1.4028 0.0149 3.6922 C 0 0 0 0 0 0 0.8946 0.2318 2.4808 N 0 0 0 0 0 0 2.5563 -0.6911 3.8168 O 0 0 0 0 0 0 3.1725 -1.1741 2.6846 C 0 0 0 0 0 0 2.8616 -2.4617 2.2017 C 0 0 0 0 0 0 3.5054 -2.9647 1.0539 C 0 0 0 0 0 0 4.4787 -2.1890 0.3776 C 0 0 0 0 0 0 4.7950 -0.9050 0.8774 C 0 0 0 0 0 0 4.1509 -0.4024 2.0250 C 0 0 0 0 0 0 5.1762 -2.6898 -0.8421 C 0 0 0 0 0 0 6.0287 -2.0449 -1.4553 O 0 0 0 0 0 0 4.7809 -3.9146 -1.2034 O 0 0 0 0 0 0 5.3588 -4.5213 -2.3483 C 0 0 0 0 0 0 4.7571 -5.9090 -2.5664 C 0 0 0 0 0 0 3.8955 -6.3832 -1.8234 O 0 0 0 0 0 0 5.2734 -6.5240 -3.6389 O 0 0 0 0 0 0 4.8149 -7.8225 -3.9726 C 0 0 0 0 0 0 -0.8400 1.5843 5.8413 N 0 0 0 0 0 0 -0.5149 1.4986 7.2653 C 0 0 0 0 0 0 0.8363 2.1767 7.5658 C 0 0 0 0 0 0 -1.6119 2.2441 8.0466 C 0 0 0 0 0 0 -0.4959 0.0326 7.7411 C 0 0 0 0 0 0 -1.3925 2.4013 -1.0948 H 0 0 0 0 0 0 -0.9553 1.0066 -2.0733 H 0 0 0 0 0 0 -2.3227 0.9040 -0.9716 H 0 0 0 0 0 0 -0.2923 -0.2692 -0.0246 H 0 0 0 0 0 0 0.6287 1.2135 -0.1466 H 0 0 0 0 0 0 -1.6825 1.7453 1.4174 H 0 0 0 0 0 0 2.1212 -3.0629 2.7088 H 0 0 0 0 0 0 3.2407 -3.9519 0.7019 H 0 0 0 0 0 0 5.5369 -0.2966 0.3791 H 0 0 0 0 0 0 4.4026 0.5804 2.3960 H 0 0 0 0 0 0 5.1761 -3.9083 -3.2318 H 0 0 0 0 0 0 6.4381 -4.6144 -2.2205 H 0 0 0 0 0 0 5.0097 -8.5244 -3.1605 H 0 0 0 0 0 0 3.7432 -7.8162 -4.1764 H 0 0 0 0 0 0 5.3291 -8.1816 -4.8640 H 0 0 0 0 0 0 -1.6816 2.0886 5.6158 H 0 0 0 0 0 0 0.8494 3.2133 7.2276 H 0 0 0 0 0 0 1.0486 2.1792 8.6355 H 0 0 0 0 0 0 1.6671 1.6634 7.0812 H 0 0 0 0 0 0 -2.5955 1.8022 7.8808 H 0 0 0 0 0 0 -1.4232 2.2147 9.1207 H 0 0 0 0 0 0 -1.6680 3.2949 7.7589 H 0 0 0 0 0 0 0.2970 -0.5417 7.2613 H 0 0 0 0 0 0 -0.3255 -0.0323 8.8162 H 0 0 0 0 0 0 -1.4396 -0.4707 7.5286 H 0 0 0 0 0 0 1 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 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 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 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 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 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 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 27 46 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 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01152629 > -186.286 > 0.000112422 > 1 > ZINC01152629-383 $$$$ ZINC01192428 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.7454 2.4437 0.1146 C 0 0 0 0 0 0 3.9444 2.9334 1.3279 C 0 0 0 0 0 0 2.6765 3.5506 0.9342 N 0 0 0 0 0 0 2.7752 5.0040 0.7871 C 0 0 0 0 0 0 2.3676 5.7396 2.0700 C 0 0 0 0 0 0 1.5249 2.8478 0.7205 C 0 0 0 0 0 0 1.5176 1.4320 0.7289 C 0 0 0 0 0 0 0.3315 0.7062 0.5111 C 0 0 0 0 0 0 -0.8893 1.3688 0.2723 C 0 0 0 0 0 0 -0.8965 2.7808 0.2603 C 0 0 0 0 0 0 0.2915 3.5044 0.4826 C 0 0 0 0 0 0 -2.0552 3.4664 0.0245 O 0 0 0 0 0 0 -2.1456 0.6244 0.0576 C 0 0 0 0 0 0 -2.3770 -0.4715 -0.7018 C 0 0 0 0 0 0 -1.4877 -1.1713 -1.6118 C 0 0 0 0 0 0 -0.3239 -0.9349 -1.9204 O 0 0 0 0 0 0 -2.2018 -2.1720 -2.1103 N 0 0 0 0 0 0 -3.5085 -2.1710 -1.6353 N 0 0 0 0 0 0 -3.6586 -1.1494 -0.7728 C 0 0 0 0 0 0 -4.6856 -0.8536 -0.1615 O 0 0 0 0 0 0 -4.4499 -3.1583 -2.0487 C 0 0 0 0 0 0 -5.8328 -2.8714 -2.1306 C 0 0 0 0 0 0 -6.7430 -3.8542 -2.5643 C 0 0 0 0 0 0 -6.2835 -5.1355 -2.9269 C 0 0 0 0 0 0 -4.9081 -5.4297 -2.8500 C 0 0 0 0 0 0 -3.9969 -4.4472 -2.4170 C 0 0 0 0 0 0 -7.2650 -6.1933 -3.3878 C 0 0 0 0 0 0 5.6836 1.9870 0.4295 H 0 0 0 0 0 0 4.1926 1.7020 -0.4617 H 0 0 0 0 0 0 4.9873 3.2688 -0.5554 H 0 0 0 0 0 0 4.5456 3.6511 1.8884 H 0 0 0 0 0 0 3.7668 2.1152 2.0263 H 0 0 0 0 0 0 3.7977 5.2803 0.5247 H 0 0 0 0 0 0 2.1720 5.3414 -0.0564 H 0 0 0 0 0 0 3.0093 5.4589 2.9053 H 0 0 0 0 0 0 2.4480 6.8186 1.9385 H 0 0 0 0 0 0 1.3391 5.5168 2.3534 H 0 0 0 0 0 0 2.4207 0.8671 0.8948 H 0 0 0 0 0 0 0.3712 -0.3721 0.5335 H 0 0 0 0 0 0 0.2253 4.5801 0.4681 H 0 0 0 0 0 0 -2.7702 2.8964 -0.2114 H 0 0 0 0 0 0 -2.9702 0.9725 0.6644 H 0 0 0 0 0 0 -1.9813 -2.8392 -2.8315 H 0 0 0 0 0 0 -6.2131 -1.8951 -1.8661 H 0 0 0 0 0 0 -7.7962 -3.6172 -2.6160 H 0 0 0 0 0 0 -4.5467 -6.4122 -3.1186 H 0 0 0 0 0 0 -2.9506 -4.7066 -2.3552 H 0 0 0 0 0 0 -7.6376 -6.7584 -2.5331 H 0 0 0 0 0 0 -8.1162 -5.7396 -3.8965 H 0 0 0 0 0 0 -6.7926 -6.8899 -4.0810 H 0 0 0 0 0 0 1 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 6 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 5 36 1 0 0 0 5 37 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 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 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 43 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 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 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01192428 > 10.1806 > 9.07988e-05 > 1 > ZINC01192428-384 $$$$ ZINC01206415 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 5.8056 -0.0089 4.8721 C 0 0 0 0 0 0 4.7415 1.0803 4.7148 C 0 0 0 0 0 0 3.4681 0.5342 5.0127 O 0 0 0 0 0 0 2.3851 1.3177 4.9216 C 0 0 0 0 0 0 2.3921 2.5056 4.5961 O 0 0 0 0 0 0 1.0988 0.5639 5.2695 C 0 0 0 0 0 0 -0.1598 1.3921 5.0173 C 0 0 0 0 0 0 -0.7109 1.7618 3.8279 C 0 0 0 0 0 0 -1.9822 2.6087 3.7650 C 0 0 2 0 0 0 -1.7244 3.5263 3.2332 H 0 0 0 0 0 0 -2.4121 3.0488 5.1520 C 0 0 0 0 0 0 -1.7859 2.6216 6.2692 C 0 0 0 0 0 0 -0.7173 1.7630 6.2212 O 0 0 0 0 0 0 -2.1143 2.9663 7.5663 N 0 0 0 0 0 0 -3.5083 3.9630 5.2114 C 0 0 0 0 0 0 -4.3802 4.7201 5.3066 N 0 0 0 0 0 0 -3.1226 1.9229 3.0169 C 0 0 0 0 0 0 -3.7109 0.7503 3.5362 C 0 0 0 0 0 0 -4.7586 0.1117 2.8450 C 0 0 0 0 0 0 -5.2339 0.6375 1.6181 C 0 0 0 0 0 0 -4.6387 1.8069 1.1059 C 0 0 0 0 0 0 -3.5926 2.4480 1.7960 C 0 0 0 0 0 0 -6.2502 0.0780 0.8752 O 0 0 0 0 0 0 -6.8903 -1.0828 1.3836 C 0 0 0 0 0 0 -0.1433 1.4073 2.4952 C 0 0 0 0 0 0 -0.2531 2.1305 1.5034 O 0 0 0 0 0 0 0.4823 0.2129 2.4733 O 0 0 0 0 0 0 1.0362 -0.2883 1.2650 C 0 0 0 0 0 0 -0.0159 -1.0801 0.4780 C 0 0 0 0 0 0 5.8210 -0.3972 5.8906 H 0 0 0 0 0 0 5.6154 -0.8428 4.1962 H 0 0 0 0 0 0 6.7975 0.3838 4.6485 H 0 0 0 0 0 0 4.7488 1.4694 3.6954 H 0 0 0 0 0 0 4.9530 1.9143 5.3859 H 0 0 0 0 0 0 1.1406 0.3031 6.3267 H 0 0 0 0 0 0 1.0576 -0.3782 4.7253 H 0 0 0 0 0 0 -2.8443 3.6293 7.7954 H 0 0 0 0 0 0 -1.5595 2.6431 8.3471 H 0 0 0 0 0 0 -3.3592 0.3327 4.4689 H 0 0 0 0 0 0 -5.1805 -0.7821 3.2774 H 0 0 0 0 0 0 -4.9901 2.2156 0.1699 H 0 0 0 0 0 0 -3.1483 3.3387 1.3748 H 0 0 0 0 0 0 -6.1905 -1.9140 1.4788 H 0 0 0 0 0 0 -7.3574 -0.8894 2.3502 H 0 0 0 0 0 0 -7.6760 -1.3912 0.6940 H 0 0 0 0 0 0 1.8690 -0.9435 1.5207 H 0 0 0 0 0 0 1.4514 0.5170 0.6568 H 0 0 0 0 0 0 -0.8530 -0.4435 0.1887 H 0 0 0 0 0 0 0.4140 -1.4961 -0.4329 H 0 0 0 0 0 0 -0.4109 -1.9054 1.0705 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 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 14 37 1 0 0 0 14 38 1 0 0 0 15 16 3 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 24 1 0 0 0 24 43 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 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 29 50 1 0 0 0 M END > ZINC01206415 > 9_S_8_11_17_10 > 24.3237 > 7.33913e-05 > 1 > 9_S_8_11_17_10 > 9_S_8_11_17_10 > ZINC01206415-385 $$$$ ZINC01206417 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -6.8175 0.2760 3.6503 C 0 0 0 0 0 0 -5.3850 -0.2637 3.6338 C 0 0 0 0 0 0 -5.1643 -0.9621 2.4209 O 0 0 0 0 0 0 -3.9626 -1.5090 2.1919 C 0 0 0 0 0 0 -3.0059 -1.4757 2.9684 O 0 0 0 0 0 0 -3.8969 -2.2031 0.8283 C 0 0 0 0 0 0 -2.5240 -2.8070 0.5430 C 0 0 0 0 0 0 -1.3775 -2.1580 0.2053 C 0 0 0 0 0 0 -0.0719 -2.9233 -0.0425 C 0 0 1 0 0 0 0.6209 -2.6065 0.7387 H 0 0 0 0 0 0 -0.2605 -4.4127 0.1800 C 0 0 0 0 0 0 -1.4539 -4.9463 0.5169 C 0 0 0 0 0 0 -2.5787 -4.1772 0.6704 O 0 0 0 0 0 0 -1.7098 -6.2853 0.7426 N 0 0 0 0 0 0 0.9072 -5.2243 0.0412 C 0 0 0 0 0 0 1.8361 -5.9126 -0.0355 N 0 0 0 0 0 0 0.5769 -2.6372 -1.3950 C 0 0 0 0 0 0 -0.1442 -2.8477 -2.5890 C 0 0 0 0 0 0 0.4499 -2.5786 -3.8371 C 0 0 0 0 0 0 1.7800 -2.0954 -3.9095 C 0 0 0 0 0 0 2.4939 -1.8929 -2.7123 C 0 0 0 0 0 0 1.9025 -2.1616 -1.4636 C 0 0 0 0 0 0 2.4376 -1.8033 -5.0842 O 0 0 0 0 0 0 1.7489 -2.0164 -6.3075 C 0 0 0 0 0 0 -1.3278 -0.6729 0.0536 C 0 0 0 0 0 0 -2.2934 0.0318 -0.2472 O 0 0 0 0 0 0 -0.0906 -0.1772 0.2477 O 0 0 0 0 0 0 0.1497 1.2058 0.0591 C 0 0 0 0 0 0 1.6532 1.4678 0.1764 C 0 0 0 0 0 0 -7.0160 0.8200 4.5736 H 0 0 0 0 0 0 -6.9879 0.9576 2.8166 H 0 0 0 0 0 0 -7.5424 -0.5348 3.5762 H 0 0 0 0 0 0 -5.2237 -0.9321 4.4809 H 0 0 0 0 0 0 -4.6722 0.5576 3.7230 H 0 0 0 0 0 0 -4.1758 -1.5004 0.0442 H 0 0 0 0 0 0 -4.6437 -2.9965 0.8135 H 0 0 0 0 0 0 -0.9965 -7.0026 0.7025 H 0 0 0 0 0 0 -2.6287 -6.5996 1.0237 H 0 0 0 0 0 0 -1.1604 -3.2141 -2.5533 H 0 0 0 0 0 0 -0.1377 -2.7504 -4.7255 H 0 0 0 0 0 0 3.5093 -1.5272 -2.7558 H 0 0 0 0 0 0 2.4733 -1.9939 -0.5617 H 0 0 0 0 0 0 0.8561 -1.3935 -6.3758 H 0 0 0 0 0 0 2.4013 -1.7490 -7.1386 H 0 0 0 0 0 0 1.4706 -3.0639 -6.4309 H 0 0 0 0 0 0 -0.2071 1.5168 -0.9241 H 0 0 0 0 0 0 -0.3985 1.7808 0.8067 H 0 0 0 0 0 0 1.8742 2.5259 0.0373 H 0 0 0 0 0 0 2.0274 1.1724 1.1567 H 0 0 0 0 0 0 2.2060 0.9083 -0.5787 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 13 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 17 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 14 37 1 0 0 0 14 38 1 0 0 0 15 16 3 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 24 1 0 0 0 24 43 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 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 29 50 1 0 0 0 M END > ZINC01206417 > 9_R_8_11_17_10 > 23.7551 > 8.9237e-05 > 1 > 9_R_8_11_17_10 > 9_R_8_11_17_10 > ZINC01206417-386 $$$$ ZINC01217911 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 0.4302 -4.4602 5.2563 C 0 0 0 0 0 0 -0.0317 -3.1147 5.8353 C 0 0 0 0 0 0 1.0297 -2.4975 6.7581 C 0 0 0 0 0 0 -0.4434 -2.1474 4.7336 C 0 0 0 0 0 0 -1.7711 -1.7102 4.6351 C 0 0 0 0 0 0 -2.1799 -0.8015 3.6328 C 0 0 0 0 0 0 -1.2030 -0.2592 2.7297 C 0 0 0 0 0 0 0.1332 -0.7855 2.7697 C 0 0 0 0 0 0 0.4906 -1.6940 3.7915 C 0 0 0 0 0 0 1.2316 -0.4258 1.7583 C 0 0 0 0 0 0 2.1560 0.6693 2.3155 C 0 0 0 0 0 0 2.0651 -1.6393 1.2985 C 0 0 0 0 0 0 -1.6451 1.0846 1.5443 S 0 0 0 0 0 0 -0.4634 1.8520 1.1296 O 0 0 0 0 0 0 -2.8345 1.8310 1.9794 O 0 0 0 0 0 0 -2.1181 0.2117 0.1347 N 0 0 0 0 0 0 -3.1768 -0.6112 0.0212 C 0 0 0 0 0 0 -4.4663 -0.0381 0.0018 C 0 0 0 0 0 0 -5.6113 -0.8470 -0.1061 C 0 0 0 0 0 0 -5.4762 -2.2420 -0.2105 C 0 0 0 0 0 0 -4.1950 -2.8250 -0.2019 C 0 0 0 0 0 0 -3.0329 -2.0263 -0.0771 C 0 0 0 0 0 0 -1.6825 -2.6940 -0.0790 C 0 0 0 0 0 0 -0.7030 -2.1777 -0.6063 O 0 0 0 0 0 0 -1.5869 -3.8382 0.5882 N 0 0 0 0 0 0 -3.6766 -0.4650 3.5962 C 0 0 0 0 0 0 -4.5799 -1.7109 3.6805 C 0 0 0 0 0 0 -4.0411 0.5607 4.6796 C 0 0 0 0 0 0 1.3187 -4.3488 4.6345 H 0 0 0 0 0 0 0.6706 -5.1671 6.0509 H 0 0 0 0 0 0 -0.3512 -4.9087 4.6425 H 0 0 0 0 0 0 -0.9107 -3.3143 6.4502 H 0 0 0 0 0 0 1.9540 -2.2773 6.2236 H 0 0 0 0 0 0 0.6704 -1.5648 7.1946 H 0 0 0 0 0 0 1.2763 -3.1705 7.5796 H 0 0 0 0 0 0 -2.4869 -2.0759 5.3548 H 0 0 0 0 0 0 1.5052 -2.0509 3.8692 H 0 0 0 0 0 0 0.7732 -0.0852 0.8347 H 0 0 0 0 0 0 2.6893 0.3267 3.2024 H 0 0 0 0 0 0 2.8974 0.9713 1.5756 H 0 0 0 0 0 0 1.5974 1.5617 2.5977 H 0 0 0 0 0 0 1.4258 -2.4489 0.9480 H 0 0 0 0 0 0 2.7152 -1.3615 0.4682 H 0 0 0 0 0 0 2.7102 -2.0339 2.0823 H 0 0 0 0 0 0 -1.2913 -0.1879 -0.2934 H 0 0 0 0 0 0 -4.5788 1.0350 0.0785 H 0 0 0 0 0 0 -6.5911 -0.3920 -0.1163 H 0 0 0 0 0 0 -6.3556 -2.8628 -0.3076 H 0 0 0 0 0 0 -4.1115 -3.8965 -0.3083 H 0 0 0 0 0 0 -2.3858 -4.1997 1.0812 H 0 0 0 0 0 0 -0.6853 -4.2836 0.6375 H 0 0 0 0 0 0 -3.9410 -0.0554 2.6319 H 0 0 0 0 0 0 -4.5333 -2.2071 4.6488 H 0 0 0 0 0 0 -5.6225 -1.4373 3.5152 H 0 0 0 0 0 0 -4.3131 -2.4371 2.9124 H 0 0 0 0 0 0 -3.4605 1.4765 4.5627 H 0 0 0 0 0 0 -5.0945 0.8355 4.6225 H 0 0 0 0 0 0 -3.8494 0.1736 5.6804 H 0 0 0 0 0 0 1 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 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 26 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 22 2 0 0 0 17 18 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 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 M END > ZINC01217911 > -4.2544 > 7.99467e-05 > 1 > ZINC01217911-387 $$$$ ZINC01218774 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.0757 8.7539 1.5195 C 0 0 0 0 0 0 -0.1850 8.1928 0.1160 C 0 0 0 0 0 0 -1.3514 7.3810 0.1096 O 0 0 0 0 0 0 -1.2823 6.0599 0.3682 C 0 0 0 0 0 0 -0.2078 5.4956 0.5977 O 0 0 0 0 0 0 -2.5847 5.3655 0.3047 C 0 0 0 0 0 0 -3.8848 5.9916 0.4475 C 0 0 0 0 0 0 -4.9202 5.0959 0.2917 C 0 0 0 0 0 0 -4.3308 3.4857 0.0050 S 0 0 0 0 0 0 -2.6604 3.9941 0.1033 C 0 0 0 0 0 0 -1.6086 3.1348 -0.0251 N 0 0 0 0 0 0 -1.5817 1.7969 -0.1489 C 0 0 0 0 0 0 -2.5690 1.0747 -0.2763 O 0 0 0 0 0 0 -0.1986 1.2122 -0.2151 C 0 0 0 0 0 0 0.8739 1.7763 0.5154 C 0 0 0 0 0 0 2.1617 1.2077 0.4505 C 0 0 0 0 0 0 2.4003 0.0566 -0.3403 C 0 0 0 0 0 0 1.3257 -0.5103 -1.0523 C 0 0 0 0 0 0 0.0378 0.0560 -0.9883 C 0 0 0 0 0 0 3.6242 -0.5636 -0.4627 O 0 0 0 0 0 0 4.7332 -0.0138 0.2347 C 0 0 0 0 0 0 5.9816 -0.8591 -0.0683 C 0 0 0 0 0 0 6.3499 -0.8081 -1.5597 C 0 0 0 0 0 0 7.1704 -0.4254 0.8023 C 0 0 0 0 0 0 -6.3943 5.2636 0.2811 C 0 0 0 0 0 0 -6.9216 6.3152 -0.0600 O 0 0 0 0 0 0 -7.1369 4.2492 0.7103 N 0 0 0 0 0 0 -4.1282 7.4525 0.7472 C 0 0 0 0 0 0 0.9460 9.4101 1.5174 H 0 0 0 0 0 0 -0.7773 9.3319 1.8758 H 0 0 0 0 0 0 0.2654 7.9547 2.2366 H 0 0 0 0 0 0 0.6841 7.6442 -0.2510 H 0 0 0 0 0 0 -0.3447 9.0169 -0.5795 H 0 0 0 0 0 0 -0.6939 3.5626 0.0256 H 0 0 0 0 0 0 0.7215 2.6440 1.1413 H 0 0 0 0 0 0 2.9499 1.6720 1.0228 H 0 0 0 0 0 0 1.4926 -1.3929 -1.6524 H 0 0 0 0 0 0 -0.7743 -0.3996 -1.5379 H 0 0 0 0 0 0 4.9013 1.0217 -0.0664 H 0 0 0 0 0 0 4.5318 -0.0268 1.3072 H 0 0 0 0 0 0 5.7486 -1.8947 0.1844 H 0 0 0 0 0 0 5.5267 -1.1650 -2.1799 H 0 0 0 0 0 0 6.5854 0.2080 -1.8773 H 0 0 0 0 0 0 7.2153 -1.4353 -1.7751 H 0 0 0 0 0 0 6.9313 -0.5053 1.8632 H 0 0 0 0 0 0 8.0435 -1.0518 0.6166 H 0 0 0 0 0 0 7.4537 0.6084 0.6019 H 0 0 0 0 0 0 -6.7010 3.3871 0.9956 H 0 0 0 0 0 0 -8.1370 4.3662 0.7161 H 0 0 0 0 0 0 -5.1228 7.6371 1.1516 H 0 0 0 0 0 0 -3.4336 7.8342 1.4950 H 0 0 0 0 0 0 -4.0278 8.0612 -0.1516 H 0 0 0 0 0 0 1 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 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 25 1 0 0 0 9 10 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 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 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 24 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01218774 > 2.50653 > 4.34512e-05 > 1 > ZINC01218774-388 $$$$ ZINC01223017 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 4.1823 5.2634 1.6269 C 0 0 0 0 0 0 2.8392 5.2649 0.8817 C 0 0 0 0 0 0 2.4569 3.9088 0.4627 N 0 0 0 0 0 0 2.8949 3.5483 -0.8956 C 0 0 0 0 0 0 1.8061 3.8374 -1.9404 C 0 0 0 0 0 0 1.7143 3.1118 1.2746 C 0 0 0 0 0 0 1.2738 3.4922 2.3593 O 0 0 0 0 0 0 1.3875 1.7411 0.8262 C 0 0 0 0 0 0 0.2201 1.1640 0.3852 C 0 0 0 0 0 0 0.3849 -0.2439 0.0832 C 0 0 0 0 0 0 1.6691 -0.7059 0.3433 C 0 0 0 0 0 0 2.6686 0.5840 0.9780 S 0 0 0 0 0 0 2.1235 -1.9800 0.1683 N 0 0 0 0 0 0 3.3703 -2.4762 0.2368 C 0 0 0 0 0 0 4.3939 -1.8051 0.3575 O 0 0 0 0 0 0 3.4542 -3.9600 0.0285 C 0 0 0 0 0 0 2.4396 -4.8254 0.5005 C 0 0 0 0 0 0 2.5432 -6.2153 0.3007 C 0 0 0 0 0 0 3.6626 -6.7596 -0.3617 C 0 0 0 0 0 0 4.6871 -5.8993 -0.8174 C 0 0 0 0 0 0 4.5808 -4.5097 -0.6188 C 0 0 0 0 0 0 5.7675 -6.3910 -1.4386 N 0 0 0 0 0 0 3.7517 -8.2612 -0.5700 C 0 0 0 0 0 0 -0.6657 -1.1440 -0.4366 C 0 0 0 0 0 0 -0.5971 -2.3768 -0.4127 O 0 0 0 0 0 0 -1.7171 -0.5086 -0.9806 O 0 0 0 0 0 0 -2.7873 -1.2606 -1.5275 C 0 0 0 0 0 0 -1.0568 1.9601 0.2618 C 0 0 0 0 0 0 4.9841 4.8640 1.0054 H 0 0 0 0 0 0 4.4629 6.2743 1.9230 H 0 0 0 0 0 0 4.1277 4.6585 2.5331 H 0 0 0 0 0 0 2.9031 5.9203 0.0123 H 0 0 0 0 0 0 2.0678 5.7087 1.5144 H 0 0 0 0 0 0 3.7935 4.1122 -1.1503 H 0 0 0 0 0 0 3.2029 2.5057 -0.9584 H 0 0 0 0 0 0 0.9105 3.2429 -1.7604 H 0 0 0 0 0 0 1.5175 4.8889 -1.9322 H 0 0 0 0 0 0 2.1612 3.6001 -2.9435 H 0 0 0 0 0 0 1.4150 -2.6666 -0.0547 H 0 0 0 0 0 0 1.5789 -4.4363 1.0257 H 0 0 0 0 0 0 1.7584 -6.8628 0.6636 H 0 0 0 0 0 0 5.3627 -3.8481 -0.9648 H 0 0 0 0 0 0 6.5783 -5.8010 -1.5554 H 0 0 0 0 0 0 5.9581 -7.3795 -1.3822 H 0 0 0 0 0 0 4.6088 -8.6662 -0.0321 H 0 0 0 0 0 0 2.8561 -8.7686 -0.2120 H 0 0 0 0 0 0 3.8663 -8.4885 -1.6302 H 0 0 0 0 0 0 -3.5507 -0.5891 -1.9201 H 0 0 0 0 0 0 -2.4395 -1.8954 -2.3436 H 0 0 0 0 0 0 -3.2476 -1.8923 -0.7667 H 0 0 0 0 0 0 -1.8884 1.4563 0.7548 H 0 0 0 0 0 0 -0.9829 2.9459 0.7214 H 0 0 0 0 0 0 -1.3278 2.1158 -0.7825 H 0 0 0 0 0 0 1 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 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 13 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 23 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 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 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01223017 > 19.1963 > 6.59988e-05 > 1 > ZINC01223017-389 $$$$ ZINC01247362 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.0996 3.7952 2.5232 C 0 0 0 0 0 0 4.2180 3.9358 1.2908 C 0 0 0 0 0 0 2.8615 4.0238 1.2448 C 0 0 0 0 0 0 2.1051 4.1620 -0.0911 C 0 0 1 0 0 0 1.0706 3.0753 -0.3230 C 0 0 0 0 0 0 1.2767 1.6845 -0.3864 C 0 0 0 0 0 0 0.1585 0.8573 -0.6335 C 0 0 0 0 0 0 -1.1289 1.4190 -0.8138 C 0 0 0 0 0 0 -1.3205 2.8169 -0.7467 C 0 0 0 0 0 0 -0.1948 3.6225 -0.4958 C 0 0 0 0 0 0 -0.1169 5.0183 -0.3798 N 0 0 0 0 0 0 1.1589 5.3854 -0.1484 C 0 0 0 0 0 0 1.5653 6.5401 -0.0157 O 0 0 0 0 0 0 -1.2577 5.9178 -0.5318 C 0 0 0 0 0 0 -1.5770 6.1543 -1.9953 C 0 0 0 0 0 0 -2.7849 5.9675 -2.5487 C 0 0 0 0 0 0 3.0928 4.1891 -1.2506 C 0 0 0 0 0 0 4.4281 4.0947 -1.0801 C 0 0 0 0 0 0 4.9937 3.9301 0.1561 O 0 0 0 0 0 0 5.3807 4.1374 -2.0805 N 0 0 0 0 0 0 2.5289 4.4002 -2.5471 C 0 0 0 0 0 0 2.0965 4.5921 -3.6046 N 0 0 0 0 0 0 2.0392 4.1524 2.4865 C 0 0 0 0 0 0 0.9222 3.6519 2.6149 O 0 0 0 0 0 0 2.6405 4.9158 3.4373 O 0 0 0 0 0 0 2.0509 5.2748 4.6912 C 0 0 0 0 0 0 1.7879 4.0351 5.5712 C 0 0 0 0 0 0 3.1271 6.1425 5.3642 C 0 0 0 0 0 0 0.7772 6.1235 4.4937 C 0 0 0 0 0 0 4.6628 3.1053 3.2457 H 0 0 0 0 0 0 6.0823 3.4100 2.2500 H 0 0 0 0 0 0 5.2415 4.7639 3.0029 H 0 0 0 0 0 0 2.2606 1.2588 -0.2500 H 0 0 0 0 0 0 0.2865 -0.2142 -0.6863 H 0 0 0 0 0 0 -1.9734 0.7726 -1.0039 H 0 0 0 0 0 0 -2.3011 3.2477 -0.8863 H 0 0 0 0 0 0 -2.1221 5.5086 -0.0083 H 0 0 0 0 0 0 -1.0418 6.8796 -0.0633 H 0 0 0 0 0 0 -0.7598 6.5014 -2.6135 H 0 0 0 0 0 0 -2.9471 6.1558 -3.6003 H 0 0 0 0 0 0 -3.6270 5.6249 -1.9652 H 0 0 0 0 0 0 6.3665 4.1139 -1.8569 H 0 0 0 0 0 0 5.1602 4.3231 -3.0510 H 0 0 0 0 0 0 2.6871 3.4278 5.6781 H 0 0 0 0 0 0 1.4650 4.3251 6.5713 H 0 0 0 0 0 0 1.0067 3.3962 5.1596 H 0 0 0 0 0 0 3.3601 7.0218 4.7623 H 0 0 0 0 0 0 2.8031 6.4919 6.3450 H 0 0 0 0 0 0 4.0554 5.5871 5.5024 H 0 0 0 0 0 0 -0.0363 5.5488 4.0510 H 0 0 0 0 0 0 0.4108 6.5103 5.4448 H 0 0 0 0 0 0 0.9680 6.9768 3.8418 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 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 17 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 14 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 37 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 16 41 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 42 1 0 0 0 20 43 1 0 0 0 21 22 3 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 28 1 0 0 0 26 29 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01247362 > 4_S_12_3_17_5 > 35.577 > 5.35746e-05 > 1 > 4_S_12_3_17_5 > 4_S_12_3_17_5 > ZINC01247362-390 $$$$ ZINC01253780 3D Structure written by MMmdl. 60 61 0 0 1 0 999 V2000 0.9064 1.8718 -0.8906 C 0 0 0 0 0 0 -0.2829 1.3979 -0.0435 C 0 0 0 0 0 0 -1.6209 1.5910 -0.7665 C 0 0 0 0 0 0 -0.1350 0.0122 0.2327 O 0 0 0 0 0 0 0.4536 -0.4016 1.3749 C 0 0 0 0 0 0 0.8706 0.3379 2.2698 O 0 0 0 0 0 0 0.5380 -1.9370 1.4688 C 0 0 2 0 0 0 -0.3061 -2.3330 0.9061 H 0 0 0 0 0 0 0.4401 -2.4578 2.9353 C 0 0 2 0 0 0 1.1826 -1.9191 3.5288 H 0 0 0 0 0 0 0.7711 -3.9758 3.0824 C 0 0 1 0 0 0 0.0034 -4.5155 2.5281 H 0 0 0 0 0 0 2.1366 -4.3599 2.4208 C 0 0 2 0 0 0 2.1556 -3.9178 0.9424 C 0 0 0 0 0 0 1.7911 -2.4477 0.7322 C 0 0 0 0 0 0 2.4335 -1.7778 -0.0795 O 0 0 0 0 0 0 2.4435 -5.8707 2.4842 C 0 0 0 0 0 0 3.2165 -3.7166 3.0781 O 0 0 0 0 0 0 0.6233 -4.4740 4.5396 C 0 0 0 0 0 0 0.9124 -3.7750 5.5126 O 0 0 0 0 0 0 0.1417 -5.7335 4.6027 O 0 0 0 0 0 0 -0.0859 -6.3562 5.8596 C 0 0 0 0 0 0 -1.3465 -7.2191 5.7316 C 0 0 0 0 0 0 1.1471 -7.1859 6.2443 C 0 0 0 0 0 0 -0.9479 -2.1328 3.5003 C 0 0 0 0 0 0 -2.1071 -2.7273 2.9537 C 0 0 0 0 0 0 -3.3742 -2.4204 3.4820 C 0 0 0 0 0 0 -3.4846 -1.5196 4.5555 C 0 0 0 0 0 0 -2.3437 -0.9145 5.1155 C 0 0 0 0 0 0 -1.0716 -1.2285 4.5778 C 0 0 0 0 0 0 -2.5580 -0.0450 6.1652 O 0 0 0 0 0 0 -1.4219 0.5719 6.7541 C 0 0 0 0 0 0 -4.7031 -1.2135 5.0770 O 0 0 0 0 0 0 1.8459 1.7329 -0.3543 H 0 0 0 0 0 0 0.9744 1.3153 -1.8257 H 0 0 0 0 0 0 0.8194 2.9308 -1.1333 H 0 0 0 0 0 0 -0.3150 1.9729 0.8837 H 0 0 0 0 0 0 -2.4500 1.2505 -0.1457 H 0 0 0 0 0 0 -1.7925 2.6421 -0.9990 H 0 0 0 0 0 0 -1.6514 1.0307 -1.7013 H 0 0 0 0 0 0 3.1340 -4.1001 0.4974 H 0 0 0 0 0 0 1.4424 -4.5116 0.3707 H 0 0 0 0 0 0 1.6291 -6.4563 2.0558 H 0 0 0 0 0 0 3.3493 -6.1223 1.9313 H 0 0 0 0 0 0 2.5911 -6.2181 3.5078 H 0 0 0 0 0 0 4.0398 -3.9780 2.6908 H 0 0 0 0 0 0 -0.2690 -5.6064 6.6315 H 0 0 0 0 0 0 -1.2283 -7.9856 4.9653 H 0 0 0 0 0 0 -1.5771 -7.7178 6.6732 H 0 0 0 0 0 0 -2.2087 -6.6080 5.4629 H 0 0 0 0 0 0 1.3647 -7.9467 5.4944 H 0 0 0 0 0 0 2.0282 -6.5507 6.3417 H 0 0 0 0 0 0 0.9981 -7.6882 7.2002 H 0 0 0 0 0 0 -2.0368 -3.4211 2.1294 H 0 0 0 0 0 0 -4.2626 -2.8732 3.0672 H 0 0 0 0 0 0 -0.1722 -0.7865 4.9792 H 0 0 0 0 0 0 -0.8837 1.1879 6.0322 H 0 0 0 0 0 0 -1.7448 1.2230 7.5663 H 0 0 0 0 0 0 -0.7404 -0.1682 7.1762 H 0 0 0 0 0 0 -4.5661 -0.5971 5.7843 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 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 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 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 25 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 17 1 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 46 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 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 33 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 56 1 0 0 0 31 32 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 33 60 1 0 0 0 M END > ZINC01253780 > 7_R_5_15_9_8 > 9_S_25_7_11_10 > 11_S_19_13_9_12 > 13_R_18_11_14_17 > 20.0375 > 7.28878e-05 > 1 > 7_R_5_15_9_8 > 9_S_25_7_11_10 > 11_S_19_13_9_12 > 13_R_18_11_14_17 > 7_R_5_15_9_8 > 9_S_25_7_11_10 > 11_S_19_13_9_12 > 13_R_18_11_14_17 > ZINC01253780-391 $$$$ ZINC01254337 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.3689 0.3462 7.9150 C 0 0 0 0 0 0 2.4736 0.9943 6.8576 C 0 0 0 0 0 0 2.4407 0.1436 5.7223 O 0 0 0 0 0 0 1.6597 0.5065 4.6443 C 0 0 0 0 0 0 0.9304 1.7188 4.5753 C 0 0 0 0 0 0 0.1525 2.0253 3.4447 C 0 0 0 0 0 0 0.0910 1.1295 2.3585 C 0 0 0 0 0 0 0.8188 -0.0787 2.4244 C 0 0 0 0 0 0 1.5977 -0.4010 3.5628 C 0 0 0 0 0 0 2.3206 -1.5699 3.6813 O 0 0 0 0 0 0 2.0838 -2.6127 2.7466 C 0 0 0 0 0 0 2.8610 -3.8488 3.2014 C 0 0 0 0 0 0 -0.7596 1.4726 1.1332 C 0 0 1 0 0 0 -1.0177 2.5274 1.2497 H 0 0 0 0 0 0 0.0176 1.3746 -0.2059 C 0 0 2 0 0 0 0.1953 0.3186 -0.4180 H 0 0 0 0 0 0 1.4145 2.0488 -0.2183 C 0 0 0 0 0 0 1.3367 3.5563 -0.4842 C 0 0 0 0 0 0 0.6681 3.8371 -1.8382 C 0 0 0 0 0 0 -0.5869 3.0085 -2.0332 C 0 0 0 0 0 0 -0.8885 1.9131 -1.3079 C 0 0 0 0 0 0 -2.2087 1.1797 -1.4618 C 0 0 2 0 0 0 -2.9528 1.1135 -0.1273 C 0 0 0 0 0 0 -2.1139 0.6985 1.1012 C 0 0 0 0 0 0 -2.8513 0.9931 2.3465 C 0 0 0 0 0 0 -3.4198 1.2333 3.3294 N 0 0 0 0 0 0 -1.9036 -0.7572 1.0386 C 0 0 0 0 0 0 -1.7275 -1.9010 0.9840 N 0 0 0 0 0 0 -4.1811 1.4294 -0.0639 N 0 0 0 0 0 0 -2.0199 -0.1543 -2.0545 C 0 0 0 0 0 0 -1.8672 -1.1977 -2.5246 N 0 0 0 0 0 0 2.9829 -0.6316 8.2038 H 0 0 0 0 0 0 4.3810 0.2066 7.5349 H 0 0 0 0 0 0 3.4271 0.9636 8.8112 H 0 0 0 0 0 0 2.8735 1.9731 6.5888 H 0 0 0 0 0 0 1.4692 1.1310 7.2616 H 0 0 0 0 0 0 0.9483 2.4331 5.3835 H 0 0 0 0 0 0 -0.3978 2.9555 3.4285 H 0 0 0 0 0 0 0.7792 -0.7592 1.5886 H 0 0 0 0 0 0 1.0192 -2.8482 2.6933 H 0 0 0 0 0 0 2.4199 -2.3153 1.7524 H 0 0 0 0 0 0 2.7106 -4.6802 2.5128 H 0 0 0 0 0 0 3.9298 -3.6406 3.2513 H 0 0 0 0 0 0 2.5356 -4.1689 4.1914 H 0 0 0 0 0 0 1.9716 1.8577 0.6990 H 0 0 0 0 0 0 2.0134 1.5961 -1.0105 H 0 0 0 0 0 0 0.7769 4.0411 0.3169 H 0 0 0 0 0 0 2.3355 3.9948 -0.4658 H 0 0 0 0 0 0 0.4180 4.8962 -1.9131 H 0 0 0 0 0 0 1.3554 3.6169 -2.6563 H 0 0 0 0 0 0 -1.2632 3.3557 -2.8023 H 0 0 0 0 0 0 -4.6175 1.6922 -0.9385 H 0 0 0 0 0 0 -2.8232 1.7269 -2.1772 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 13 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 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 51 1 0 0 0 21 22 1 0 0 0 22 30 1 0 0 0 22 53 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 29 2 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 3 0 0 0 27 28 3 0 0 0 29 52 1 0 0 0 30 31 3 0 0 0 M END > ZINC01254337 > 13_R_24_7_15_14 > 15_S_21_13_17_16 > 22_R_30_23_21_53 > 46.5151 > 6.96848e-05 > 1 > 13_R_24_7_15_14 > 15_S_21_13_17_16 > 22_R_30_23_21_53 > 13_R_24_7_15_14 > 15_S_21_13_17_16 > 22_R_30_23_21_53 > ZINC01254337-392 $$$$ ZINC01258865 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.1949 1.8766 2.5512 C 0 0 0 0 0 0 0.8613 2.4641 2.1456 C 0 0 0 0 0 0 -0.3206 1.6804 2.2553 C 0 0 0 0 0 0 -1.5375 2.2086 1.8887 C 0 0 0 0 0 0 -1.5586 3.4852 1.4280 N 0 0 0 0 0 0 -0.3766 4.2313 1.3324 C 0 0 0 0 0 0 0.8087 3.7139 1.6880 N 0 0 0 0 0 0 -0.6669 5.4382 0.8572 N 0 0 0 0 0 0 -2.0248 5.3649 0.6869 C 0 0 0 0 0 0 -2.6193 4.2201 1.0085 N 0 0 0 0 0 0 -2.7884 6.5468 0.1403 C 0 0 0 0 0 0 -3.9912 6.5038 -0.1223 O 0 0 0 0 0 0 -2.0128 7.6259 -0.0190 N 0 0 0 0 0 0 -2.3889 8.8198 -0.5488 N 0 0 0 0 0 0 -1.5163 9.7584 -0.6960 C 0 0 0 0 0 0 -0.0657 9.6621 -0.4311 C 0 0 0 0 0 0 0.7045 8.5586 -0.8562 C 0 0 0 0 0 0 2.0818 8.5028 -0.5797 C 0 0 0 0 0 0 2.7228 9.5594 0.1127 C 0 0 0 0 0 0 1.9622 10.6792 0.5219 C 0 0 0 0 0 0 0.5732 10.7229 0.2418 C 0 0 0 0 0 0 2.6374 11.6830 1.1862 O 0 0 0 0 0 0 1.9061 12.8115 1.6401 C 0 0 0 0 0 0 4.0681 9.5778 0.4267 O 0 0 0 0 0 0 4.9115 8.4927 0.0574 C 0 0 0 0 0 0 5.3127 8.6145 -1.4217 C 0 0 0 0 0 0 6.1384 8.5684 0.9715 C 0 0 0 0 0 0 -2.8413 1.4381 1.9752 C 0 0 0 0 0 0 2.4255 1.0021 1.9428 H 0 0 0 0 0 0 2.9982 2.6029 2.4210 H 0 0 0 0 0 0 2.1751 1.5769 3.5990 H 0 0 0 0 0 0 -0.2648 0.6622 2.6295 H 0 0 0 0 0 0 -1.0448 7.5045 0.2556 H 0 0 0 0 0 0 -1.8832 10.7277 -1.0356 H 0 0 0 0 0 0 0.2481 7.7463 -1.4043 H 0 0 0 0 0 0 2.6233 7.6339 -0.9180 H 0 0 0 0 0 0 -0.0270 11.5653 0.5490 H 0 0 0 0 0 0 2.5840 13.4956 2.1505 H 0 0 0 0 0 0 1.4547 13.3549 0.8091 H 0 0 0 0 0 0 1.1308 12.5249 2.3518 H 0 0 0 0 0 0 4.4279 7.5345 0.2493 H 0 0 0 0 0 0 4.4489 8.5739 -2.0838 H 0 0 0 0 0 0 5.8220 9.5601 -1.6097 H 0 0 0 0 0 0 5.9871 7.8089 -1.7122 H 0 0 0 0 0 0 5.8452 8.4878 2.0185 H 0 0 0 0 0 0 6.8408 7.7622 0.7599 H 0 0 0 0 0 0 6.6642 9.5155 0.8482 H 0 0 0 0 0 0 -3.5392 1.9551 2.6348 H 0 0 0 0 0 0 -3.3007 1.3667 0.9887 H 0 0 0 0 0 0 -2.6879 0.4297 2.3579 H 0 0 0 0 0 0 1 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 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 33 1 0 0 0 14 15 2 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 24 1 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 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 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 27 45 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 28 50 1 0 0 0 M END > ZINC01258865 > 17.9124 > 7.28609e-05 > 1 > ZINC01258865-393 $$$$ ZINC01258867 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 5.6721 -3.3854 -2.5302 C 0 0 0 0 0 0 5.2183 -1.9478 -2.4041 C 0 0 0 0 0 0 6.1583 -0.8923 -2.5628 C 0 0 0 0 0 0 5.7526 0.4180 -2.4494 C 0 0 0 0 0 0 4.4422 0.6525 -2.1849 N 0 0 0 0 0 0 3.5408 -0.4094 -2.0340 C 0 0 0 0 0 0 3.9383 -1.6856 -2.1449 N 0 0 0 0 0 0 2.3320 0.0842 -1.7830 N 0 0 0 0 0 0 2.5620 1.4351 -1.7940 C 0 0 0 0 0 0 3.8061 1.8406 -2.0292 N 0 0 0 0 0 0 1.4313 2.4042 -1.5462 C 0 0 0 0 0 0 1.5879 3.6264 -1.5465 O 0 0 0 0 0 0 0.2608 1.7898 -1.3303 N 0 0 0 0 0 0 -0.9232 2.4034 -1.0807 N 0 0 0 0 0 0 -1.9458 1.6468 -0.8987 C 0 0 0 0 0 0 -3.2842 2.1915 -0.6203 C 0 0 0 0 0 0 -3.5145 3.5808 -0.5346 C 0 0 0 0 0 0 -4.8044 4.0733 -0.2675 C 0 0 0 0 0 0 -5.8928 3.1854 -0.0824 C 0 0 0 0 0 0 -5.6695 1.7914 -0.1649 C 0 0 0 0 0 0 -4.3651 1.3053 -0.4341 C 0 0 0 0 0 0 -6.7639 0.9723 0.0260 O 0 0 0 0 0 0 -6.5843 -0.4336 -0.0454 C 0 0 0 0 0 0 -7.1866 3.5891 0.1862 O 0 0 0 0 0 0 -7.5217 4.9719 0.2173 C 0 0 0 0 0 0 -7.6570 5.5186 -1.2133 C 0 0 0 0 0 0 -8.8480 5.0774 0.9767 C 0 0 0 0 0 0 6.6925 1.5985 -2.6049 C 0 0 0 0 0 0 6.0907 -3.5661 -3.5201 H 0 0 0 0 0 0 6.4334 -3.6103 -1.7834 H 0 0 0 0 0 0 4.8383 -4.0731 -2.3832 H 0 0 0 0 0 0 7.1994 -1.1187 -2.7739 H 0 0 0 0 0 0 0.2930 0.7780 -1.3622 H 0 0 0 0 0 0 -1.8393 0.5616 -0.9483 H 0 0 0 0 0 0 -2.7019 4.2806 -0.6733 H 0 0 0 0 0 0 -4.9275 5.1429 -0.2136 H 0 0 0 0 0 0 -4.1751 0.2457 -0.5018 H 0 0 0 0 0 0 -7.5409 -0.9259 0.1291 H 0 0 0 0 0 0 -6.2311 -0.7411 -1.0305 H 0 0 0 0 0 0 -5.8889 -0.7863 0.7173 H 0 0 0 0 0 0 -6.7838 5.5429 0.7812 H 0 0 0 0 0 0 -6.7224 5.4456 -1.7681 H 0 0 0 0 0 0 -8.4112 4.9638 -1.7720 H 0 0 0 0 0 0 -7.9521 6.5679 -1.2055 H 0 0 0 0 0 0 -8.7466 4.6827 1.9880 H 0 0 0 0 0 0 -9.1784 6.1131 1.0555 H 0 0 0 0 0 0 -9.6339 4.5093 0.4782 H 0 0 0 0 0 0 6.6998 2.1946 -1.6917 H 0 0 0 0 0 0 7.7120 1.2760 -2.8142 H 0 0 0 0 0 0 6.3584 2.2386 -3.4221 H 0 0 0 0 0 0 1 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 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 33 1 0 0 0 14 15 2 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 24 1 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 38 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 27 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 27 45 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 28 50 1 0 0 0 M END > ZINC01258867 > 13.3834 > 7.63166e-05 > 1 > ZINC01258867-394 $$$$ ZINC01261519 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.0292 -0.5225 -3.8188 C 0 0 0 0 0 0 0.6393 -1.1234 -4.0424 C 0 0 0 0 0 0 -0.0996 -1.0071 -2.8405 O 0 0 0 0 0 0 -1.3112 -1.5761 -2.7349 C 0 0 0 0 0 0 -1.8374 -2.1919 -3.6638 O 0 0 0 0 0 0 -1.9220 -1.4104 -1.3750 C 0 0 0 0 0 0 -3.2697 -1.3088 -1.2680 C 0 0 0 0 0 0 -3.9108 -1.2729 -0.0588 O 0 0 0 0 0 0 -3.2399 -1.5300 1.1049 C 0 0 0 0 0 0 -1.8841 -1.6558 1.1540 C 0 0 0 0 0 0 -1.0158 -1.5324 -0.1240 C 0 0 2 0 0 0 -0.0645 -0.3493 -0.0148 C 0 0 0 0 0 0 -0.3918 1.0129 0.1187 C 0 0 0 0 0 0 0.6652 1.9463 0.2011 C 0 0 0 0 0 0 2.0135 1.5161 0.1526 C 0 0 0 0 0 0 2.3278 0.1454 0.0196 C 0 0 0 0 0 0 1.2608 -0.7682 -0.0651 C 0 0 0 0 0 0 1.3008 -2.1653 -0.2051 N 0 0 0 0 0 0 0.0466 -2.6594 -0.2473 C 0 0 0 0 0 0 -0.2571 -3.8478 -0.3644 O 0 0 0 0 0 0 2.5303 -2.9517 -0.2428 C 0 0 0 0 0 0 3.0221 -3.2539 1.1594 C 0 0 0 0 0 0 3.3069 -4.4833 1.6147 C 0 0 0 0 0 0 -1.1648 -2.0216 2.4286 C 0 0 0 0 0 0 -0.0066 -1.6916 2.6912 O 0 0 0 0 0 0 -1.9068 -2.7691 3.2776 O 0 0 0 0 0 0 -1.3286 -3.2340 4.4856 C 0 0 0 0 0 0 -2.3665 -4.0563 5.2535 C 0 0 0 0 0 0 -4.1346 -1.6054 2.1570 N 0 0 0 0 0 0 -4.2820 -1.1953 -2.3985 C 0 0 0 0 0 0 2.6296 -0.5818 -4.7263 H 0 0 0 0 0 0 1.9592 0.5260 -3.5281 H 0 0 0 0 0 0 2.5606 -1.0529 -3.0285 H 0 0 0 0 0 0 0.7260 -2.1724 -4.3301 H 0 0 0 0 0 0 0.1205 -0.6007 -4.8471 H 0 0 0 0 0 0 -1.4225 1.3353 0.1592 H 0 0 0 0 0 0 0.4421 2.9982 0.3060 H 0 0 0 0 0 0 2.8097 2.2429 0.2215 H 0 0 0 0 0 0 3.3561 -0.1828 -0.0129 H 0 0 0 0 0 0 2.3660 -3.8801 -0.7928 H 0 0 0 0 0 0 3.3013 -2.4059 -0.7859 H 0 0 0 0 0 0 3.1435 -2.4037 1.8169 H 0 0 0 0 0 0 3.1947 -5.3557 0.9870 H 0 0 0 0 0 0 3.6543 -4.6344 2.6263 H 0 0 0 0 0 0 -0.4520 -3.8451 4.2644 H 0 0 0 0 0 0 -0.9959 -2.3875 5.0883 H 0 0 0 0 0 0 -2.6989 -4.9128 4.6663 H 0 0 0 0 0 0 -1.9469 -4.4337 6.1860 H 0 0 0 0 0 0 -3.2414 -3.4546 5.4999 H 0 0 0 0 0 0 -3.8327 -2.0564 3.0121 H 0 0 0 0 0 0 -5.1211 -1.6881 1.9572 H 0 0 0 0 0 0 -5.2579 -0.8964 -2.0154 H 0 0 0 0 0 0 -3.9702 -0.4515 -3.1321 H 0 0 0 0 0 0 -4.3994 -2.1552 -2.9024 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 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 24 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 19 1 0 0 0 18 21 1 0 0 0 19 20 2 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 43 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 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 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01261519 > 11_S_19_10_6_12 > 39.9605 > 8.50799e-05 > 1 > 11_S_19_10_6_12 > 11_S_19_10_6_12 > ZINC01261519-395 $$$$ ZINC01261520 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.0048 0.4668 -3.4857 C 0 0 0 0 0 0 1.0579 -0.6497 -3.9326 C 0 0 0 0 0 0 0.6705 -1.3944 -2.7927 O 0 0 0 0 0 0 -0.2493 -2.3664 -2.9024 C 0 0 0 0 0 0 -0.7736 -2.6668 -3.9765 O 0 0 0 0 0 0 -0.5835 -3.0077 -1.5893 C 0 0 0 0 0 0 -0.8953 -4.3265 -1.5640 C 0 0 0 0 0 0 -1.3226 -4.9584 -0.4274 O 0 0 0 0 0 0 -1.6520 -4.2484 0.6941 C 0 0 0 0 0 0 -1.4006 -2.9142 0.8150 C 0 0 0 0 0 0 -0.7286 -2.1149 -0.3315 C 0 0 1 0 0 0 0.6227 -1.5738 0.1124 C 0 0 0 0 0 0 1.7524 -2.3036 0.5269 C 0 0 0 0 0 0 2.9122 -1.5843 0.8918 C 0 0 0 0 0 0 2.9298 -0.1691 0.8414 C 0 0 0 0 0 0 1.7882 0.5506 0.4240 C 0 0 0 0 0 0 0.6447 -0.1843 0.0615 C 0 0 0 0 0 0 -0.6003 0.2851 -0.3869 N 0 0 0 0 0 0 -1.4247 -0.7562 -0.6231 C 0 0 0 0 0 0 -2.5912 -0.6780 -1.0120 O 0 0 0 0 0 0 -0.9396 1.6991 -0.5252 C 0 0 0 0 0 0 -1.2416 2.3221 0.8237 C 0 0 0 0 0 0 -0.6770 3.4488 1.2842 C 0 0 0 0 0 0 -1.8463 -2.1241 2.0217 C 0 0 0 0 0 0 -1.3007 -1.0915 2.4159 O 0 0 0 0 0 0 -2.9281 -2.6432 2.6470 O 0 0 0 0 0 0 -3.4783 -1.9700 3.7668 C 0 0 0 0 0 0 -4.6836 -2.7598 4.2831 C 0 0 0 0 0 0 -2.2258 -5.0903 1.6297 N 0 0 0 0 0 0 -0.8142 -5.3182 -2.7152 C 0 0 0 0 0 0 2.3361 1.0605 -4.3373 H 0 0 0 0 0 0 1.5129 1.1361 -2.7797 H 0 0 0 0 0 0 2.8884 0.0567 -2.9958 H 0 0 0 0 0 0 1.5508 -1.3047 -4.6523 H 0 0 0 0 0 0 0.1787 -0.2244 -4.4192 H 0 0 0 0 0 0 1.7327 -3.3834 0.5664 H 0 0 0 0 0 0 3.7930 -2.1195 1.2159 H 0 0 0 0 0 0 3.8231 0.3658 1.1289 H 0 0 0 0 0 0 1.7959 1.6301 0.3912 H 0 0 0 0 0 0 -0.1246 2.2270 -1.0206 H 0 0 0 0 0 0 -1.8163 1.8140 -1.1648 H 0 0 0 0 0 0 -1.9682 1.8038 1.4350 H 0 0 0 0 0 0 0.0506 3.9947 0.7017 H 0 0 0 0 0 0 -0.9370 3.8408 2.2569 H 0 0 0 0 0 0 -2.7252 -1.8751 4.5505 H 0 0 0 0 0 0 -3.7828 -0.9624 3.4792 H 0 0 0 0 0 0 -5.1326 -2.2613 5.1422 H 0 0 0 0 0 0 -5.4498 -2.8523 3.5129 H 0 0 0 0 0 0 -4.3927 -3.7634 4.5937 H 0 0 0 0 0 0 -2.7592 -4.6774 2.3852 H 0 0 0 0 0 0 -2.5305 -6.0097 1.3438 H 0 0 0 0 0 0 -0.9018 -6.3420 -2.3508 H 0 0 0 0 0 0 -1.6235 -5.1447 -3.4252 H 0 0 0 0 0 0 0.1366 -5.2323 -3.2418 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 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 24 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 19 1 0 0 0 18 21 1 0 0 0 19 20 2 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 43 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 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 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01261520 > 11_R_19_10_6_12 > 39.9005 > 9.57527e-05 > 1 > 11_R_19_10_6_12 > 11_R_19_10_6_12 > ZINC01261520-396 $$$$ ZINC01267198 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.5939 2.9030 0.8757 C 0 0 0 0 0 0 -2.8818 4.1384 1.4516 C 0 0 0 0 0 0 -3.3409 4.3945 2.8948 C 0 0 0 0 0 0 -1.3472 4.0113 1.3844 C 0 0 0 0 0 0 -0.7822 4.0082 -0.0465 C 0 0 0 0 0 0 0.6751 3.9728 -0.0428 N 0 0 0 0 0 0 1.5076 2.8581 0.0159 C 0 0 0 0 0 0 2.7877 3.3029 -0.0061 C 0 0 0 0 0 0 2.8292 4.6915 -0.0675 N 0 0 0 0 0 0 1.5373 5.0164 -0.0779 C 0 0 0 0 0 0 1.0700 6.3164 -0.1062 N 0 0 0 0 0 0 1.7620 7.5857 -0.1348 C 0 0 0 0 0 0 0.7947 8.7483 -0.0731 C 0 0 0 0 0 0 0.6160 9.5881 -1.1897 C 0 0 0 0 0 0 -0.2991 10.6580 -1.1341 C 0 0 0 0 0 0 -1.0506 10.8994 0.0434 C 0 0 0 0 0 0 -0.8652 10.0511 1.1531 C 0 0 0 0 0 0 0.0492 8.9818 1.0994 C 0 0 0 0 0 0 -1.9663 11.9188 0.1850 O 0 0 0 0 0 0 -2.1586 12.8030 -0.9092 C 0 0 0 0 0 0 3.8411 2.3507 0.0422 N 0 0 0 0 0 0 3.5611 1.0118 0.1131 C 0 0 0 0 0 0 4.4399 0.1529 0.1568 O 0 0 0 0 0 0 2.2560 0.6345 0.1361 N 0 0 0 0 0 0 1.1752 1.4361 0.0966 C 0 0 0 0 0 0 0.0227 1.0114 0.1278 O 0 0 0 0 0 0 5.2303 2.8106 0.0181 C 0 0 0 0 0 0 -4.6767 2.9952 0.9660 H 0 0 0 0 0 0 -3.3745 2.7636 -0.1826 H 0 0 0 0 0 0 -3.2956 1.9926 1.3975 H 0 0 0 0 0 0 -3.1798 5.0054 0.8596 H 0 0 0 0 0 0 -2.8859 5.2982 3.3017 H 0 0 0 0 0 0 -4.4225 4.5241 2.9482 H 0 0 0 0 0 0 -3.0743 3.5646 3.5505 H 0 0 0 0 0 0 -1.0307 3.1060 1.9052 H 0 0 0 0 0 0 -0.8977 4.8425 1.9302 H 0 0 0 0 0 0 -1.1180 4.8896 -0.5927 H 0 0 0 0 0 0 -1.1504 3.1543 -0.6135 H 0 0 0 0 0 0 0.0675 6.4196 -0.0951 H 0 0 0 0 0 0 2.4497 7.6386 0.7106 H 0 0 0 0 0 0 2.3697 7.6418 -1.0390 H 0 0 0 0 0 0 1.1787 9.4137 -2.0955 H 0 0 0 0 0 0 -0.4068 11.2788 -2.0100 H 0 0 0 0 0 0 -1.4320 10.2269 2.0557 H 0 0 0 0 0 0 0.1793 8.3426 1.9609 H 0 0 0 0 0 0 -1.2369 13.3274 -1.1649 H 0 0 0 0 0 0 -2.5306 12.2745 -1.7880 H 0 0 0 0 0 0 -2.9005 13.5541 -0.6384 H 0 0 0 0 0 0 2.0818 -0.3543 0.1909 H 0 0 0 0 0 0 5.7484 2.5021 0.9269 H 0 0 0 0 0 0 5.7586 2.3833 -0.8350 H 0 0 0 0 0 0 5.3085 3.8954 -0.0551 H 0 0 0 0 0 0 1 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 37 1 0 0 0 5 38 1 0 0 0 6 10 1 0 0 0 6 7 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 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 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 49 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC01267198 > -44.2455 > 7.57601e-05 > 1 > ZINC01267198-397 $$$$ ZINC01272702 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 5.1625 2.2052 -3.4233 C 0 0 0 0 0 0 3.7901 1.8531 -2.8360 C 0 0 0 0 0 0 2.6279 2.3275 -3.7255 C 0 0 0 0 0 0 1.2957 1.9695 -3.1314 C 0 0 0 0 0 0 0.6477 2.6934 -2.2951 N 0 0 0 0 0 0 -0.4948 2.1170 -1.9441 N 0 0 0 0 0 0 -1.1246 2.5945 -1.3121 H 0 0 0 0 0 0 -0.8267 0.8805 -2.4667 C 0 0 0 0 0 0 -1.9184 0.2884 -2.1047 N 0 0 0 0 0 0 -2.2530 -0.9551 -2.6175 C 0 0 0 0 0 0 -1.7027 -1.6101 -3.5035 O 0 0 0 0 0 0 -3.4649 -1.5517 -1.8984 C 0 0 0 0 0 0 -3.0738 -2.2010 -0.5533 C 0 0 0 0 0 0 -3.1679 -1.2135 0.6097 C 0 0 0 0 0 0 -4.2342 -1.0791 1.2039 O 0 0 0 0 0 0 -2.0334 -0.5530 0.8956 N 0 0 0 0 0 0 -1.7986 0.4911 1.8275 C 0 0 0 0 0 0 -0.6415 1.2712 1.6393 C 0 0 0 0 0 0 -0.3373 2.3262 2.5192 C 0 0 0 0 0 0 -1.1762 2.6308 3.6190 C 0 0 0 0 0 0 -2.3297 1.8297 3.8047 C 0 0 0 0 0 0 -2.6382 0.7727 2.9273 C 0 0 0 0 0 0 -0.8821 3.6574 4.4682 N 0 0 0 0 0 0 0.3721 4.4118 4.4287 C 0 0 0 0 0 0 0.3112 5.5764 3.4319 C 0 0 0 0 0 0 -1.7893 4.1237 5.5189 C 0 0 0 0 0 0 -1.6198 3.3276 6.8192 C 0 0 0 0 0 0 0.5318 0.4358 -3.5857 S 0 0 0 0 0 0 5.9651 1.8585 -2.7716 H 0 0 0 0 0 0 5.3064 1.7420 -4.4000 H 0 0 0 0 0 0 5.2768 3.2831 -3.5432 H 0 0 0 0 0 0 3.7008 2.3001 -1.8442 H 0 0 0 0 0 0 3.7301 0.7730 -2.6922 H 0 0 0 0 0 0 2.7144 1.8871 -4.7193 H 0 0 0 0 0 0 2.6833 3.4079 -3.8642 H 0 0 0 0 0 0 -3.9075 -2.3076 -2.5478 H 0 0 0 0 0 0 -4.2343 -0.7885 -1.7641 H 0 0 0 0 0 0 -3.7618 -3.0199 -0.3409 H 0 0 0 0 0 0 -2.0808 -2.6511 -0.5956 H 0 0 0 0 0 0 -1.2812 -0.7343 0.2508 H 0 0 0 0 0 0 0.0243 1.0750 0.8116 H 0 0 0 0 0 0 0.5543 2.8983 2.3198 H 0 0 0 0 0 0 -3.0039 1.9986 4.6287 H 0 0 0 0 0 0 -3.5251 0.1893 3.1229 H 0 0 0 0 0 0 0.5988 4.8024 5.4221 H 0 0 0 0 0 0 1.2058 3.7491 4.1948 H 0 0 0 0 0 0 0.1142 5.2309 2.4173 H 0 0 0 0 0 0 -0.4760 6.2814 3.6994 H 0 0 0 0 0 0 1.2540 6.1231 3.4187 H 0 0 0 0 0 0 -1.6087 5.1810 5.7200 H 0 0 0 0 0 0 -2.8230 4.0800 5.1745 H 0 0 0 0 0 0 -1.8188 2.2662 6.6720 H 0 0 0 0 0 0 -0.6066 3.4228 7.2098 H 0 0 0 0 0 0 -2.3052 3.6895 7.5856 H 0 0 0 0 0 0 1 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 28 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 9 2 0 0 0 8 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 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 2 0 0 0 14 16 1 0 0 0 16 17 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 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC01272702 > -18.4317 > 9.61334e-05 > 1 > ZINC01272702-398 $$$$ ZINC01300867 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.1916 9.8480 9.2309 C 0 0 0 0 0 0 -2.5128 8.3535 9.3619 C 0 0 0 0 0 0 -3.3008 7.8606 8.2303 N 0 0 0 0 0 0 -4.7418 7.8973 8.4877 C 0 0 0 0 0 0 -5.2612 6.5630 9.0385 C 0 0 0 0 0 0 -2.7507 7.4169 7.0634 C 0 0 0 0 0 0 -3.5451 6.8006 6.0652 C 0 0 0 0 0 0 -2.9790 6.3408 4.8601 C 0 0 0 0 0 0 -1.5991 6.4846 4.6155 C 0 0 0 0 0 0 -0.7959 7.0974 5.6008 C 0 0 0 0 0 0 -1.3646 7.5551 6.8051 C 0 0 0 0 0 0 -1.0344 5.9947 3.3484 C 0 0 0 0 0 0 0.2157 6.1002 3.0691 N 0 0 0 0 0 0 0.6183 5.6086 1.8753 N 0 0 0 0 0 0 1.8896 5.5953 1.4496 C 0 0 0 0 0 0 2.8357 6.0500 2.0896 O 0 0 0 0 0 0 2.1375 4.9527 0.0868 C 0 0 0 0 0 0 2.2877 3.5089 0.2006 N 0 0 0 0 0 0 3.4520 2.8370 0.3093 C 0 0 0 0 0 0 3.3397 1.5086 0.3744 N 0 0 0 0 0 0 1.9621 1.3238 0.3255 C 0 0 0 0 0 0 1.3154 2.5073 0.2337 C 0 0 0 0 0 0 -0.1418 2.6100 0.1991 C 0 0 0 0 0 0 -0.6902 3.7176 0.1749 O 0 0 0 0 0 0 -0.7954 1.4131 0.2188 N 0 0 0 0 0 0 -0.1748 0.1828 0.3005 C 0 0 0 0 0 0 -0.8361 -0.8594 0.3207 O 0 0 0 0 0 0 1.1940 0.1364 0.3627 N 0 0 0 0 0 0 1.8816 -1.1539 0.4623 C 0 0 0 0 0 0 -2.2706 1.4156 0.1703 C 0 0 0 0 0 0 -1.6215 10.0613 8.3269 H 0 0 0 0 0 0 -3.1032 10.4446 9.1953 H 0 0 0 0 0 0 -1.6040 10.1926 10.0818 H 0 0 0 0 0 0 -3.0573 8.1847 10.2924 H 0 0 0 0 0 0 -1.5964 7.7722 9.4681 H 0 0 0 0 0 0 -4.9689 8.6915 9.2009 H 0 0 0 0 0 0 -5.2820 8.1755 7.5824 H 0 0 0 0 0 0 -4.7763 6.3121 9.9821 H 0 0 0 0 0 0 -6.3345 6.6123 9.2216 H 0 0 0 0 0 0 -5.0804 5.7414 8.3458 H 0 0 0 0 0 0 -4.6048 6.6584 6.2031 H 0 0 0 0 0 0 -3.6184 5.8744 4.1252 H 0 0 0 0 0 0 0.2657 7.2231 5.4406 H 0 0 0 0 0 0 -0.7042 8.0215 7.5184 H 0 0 0 0 0 0 -1.7176 5.5282 2.6359 H 0 0 0 0 0 0 -0.1004 5.1839 1.2965 H 0 0 0 0 0 0 3.0493 5.3710 -0.3417 H 0 0 0 0 0 0 1.3306 5.1886 -0.6070 H 0 0 0 0 0 0 4.4117 3.3346 0.3300 H 0 0 0 0 0 0 1.6592 -1.7723 -0.4082 H 0 0 0 0 0 0 2.9650 -1.0492 0.5230 H 0 0 0 0 0 0 1.5547 -1.6931 1.3524 H 0 0 0 0 0 0 -2.6267 0.7938 -0.6530 H 0 0 0 0 0 0 -2.6772 1.0038 1.0954 H 0 0 0 0 0 0 -2.7203 2.3997 0.0321 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 3 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 21 28 1 0 0 0 21 22 2 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 25 30 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC01300867 > -1.82072 > 9.38889e-05 > 1 > ZINC01300867-399 $$$$ ZINC01302484 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -9.5901 -1.3357 -0.6034 C 0 0 0 0 0 0 -8.4841 -1.9342 0.2748 C 0 0 0 0 0 0 -7.2864 -2.1003 -0.4719 O 0 0 0 0 0 0 -6.3786 -1.0961 -0.5469 C 0 0 0 0 0 0 -6.5524 -0.0028 -0.0051 O 0 0 0 0 0 0 -5.1660 -1.4480 -1.3589 C 0 0 0 0 0 0 -5.2313 -2.2677 -2.4454 C 0 0 0 0 0 0 -4.1164 -2.6183 -3.1619 O 0 0 0 0 0 0 -2.8618 -2.3554 -2.6746 C 0 0 0 0 0 0 -2.6632 -1.5465 -1.6057 C 0 0 0 0 0 0 -3.8290 -0.8121 -0.9210 C 0 0 2 0 0 0 -3.6564 -0.6924 0.5912 C 0 0 0 0 0 0 -3.5999 -1.7308 1.5407 C 0 0 0 0 0 0 -3.4093 -1.3831 2.8963 C 0 0 0 0 0 0 -3.2785 -0.0265 3.2811 C 0 0 0 0 0 0 -3.3372 1.0047 2.3173 C 0 0 0 0 0 0 -3.5298 0.6375 0.9726 C 0 0 0 0 0 0 -3.6184 1.4549 -0.1657 N 0 0 0 0 0 0 -3.7933 0.6960 -1.2671 C 0 0 0 0 0 0 -3.9087 1.1164 -2.4205 O 0 0 0 0 0 0 -3.4942 2.9096 -0.1419 C 0 0 0 0 0 0 -2.0379 3.3313 -0.1715 C 0 0 0 0 0 0 -1.5175 4.1983 -1.0531 C 0 0 0 0 0 0 -1.3008 -1.3434 -1.0399 C 0 0 0 0 0 0 -0.8357 -0.2415 -0.7436 O 0 0 0 0 0 0 -0.6394 -2.5081 -0.8611 O 0 0 0 0 0 0 0.6532 -2.5271 -0.2722 C 0 0 0 0 0 0 0.5154 -2.6772 1.2502 C 0 0 0 0 0 0 1.4307 -3.6900 -0.8990 C 0 0 0 0 0 0 -1.8047 -3.0810 -3.4932 C 0 0 0 0 0 0 -6.3578 -2.8545 -2.9934 N 0 0 0 0 0 0 -10.5186 -1.2376 -0.0410 H 0 0 0 0 0 0 -9.3143 -0.3431 -0.9613 H 0 0 0 0 0 0 -9.7890 -1.9643 -1.4712 H 0 0 0 0 0 0 -8.7967 -2.9140 0.6360 H 0 0 0 0 0 0 -8.3155 -1.3183 1.1599 H 0 0 0 0 0 0 -3.6941 -2.7646 1.2408 H 0 0 0 0 0 0 -3.3610 -2.1590 3.6464 H 0 0 0 0 0 0 -3.1320 0.2235 4.3218 H 0 0 0 0 0 0 -3.2349 2.0393 2.6097 H 0 0 0 0 0 0 -4.0302 3.3459 -0.9869 H 0 0 0 0 0 0 -3.9675 3.3044 0.7567 H 0 0 0 0 0 0 -1.3966 2.8895 0.5787 H 0 0 0 0 0 0 -0.4697 4.4591 -1.0240 H 0 0 0 0 0 0 -2.1279 4.6565 -1.8180 H 0 0 0 0 0 0 1.1883 -1.6027 -0.4972 H 0 0 0 0 0 0 1.4931 -2.7089 1.7311 H 0 0 0 0 0 0 -0.0332 -1.8366 1.6774 H 0 0 0 0 0 0 -0.0192 -3.5903 1.5127 H 0 0 0 0 0 0 1.5167 -3.5619 -1.9784 H 0 0 0 0 0 0 2.4401 -3.7516 -0.4920 H 0 0 0 0 0 0 0.9351 -4.6436 -0.7152 H 0 0 0 0 0 0 -1.4441 -3.9603 -2.9593 H 0 0 0 0 0 0 -2.2190 -3.4112 -4.4460 H 0 0 0 0 0 0 -0.9581 -2.4283 -3.7080 H 0 0 0 0 0 0 -7.2413 -2.8397 -2.5007 H 0 0 0 0 0 0 -6.2864 -3.4981 -3.7683 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 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 24 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 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 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 23 2 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 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 29 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC01302484 > 11_S_19_10_6_12 > 36.7647 > 0.000136408 > 1 > 11_S_19_10_6_12 > 11_S_19_10_6_12 > ZINC01302484-400 $$$$ ZINC01302485 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 2.4245 3.7561 -4.3284 C 0 0 0 0 0 0 1.0056 3.2440 -4.6110 C 0 0 0 0 0 0 0.2227 3.2616 -3.4249 O 0 0 0 0 0 0 0.2704 2.2215 -2.5576 C 0 0 0 0 0 0 0.9043 1.1915 -2.7950 O 0 0 0 0 0 0 -0.4895 2.4709 -1.2826 C 0 0 0 0 0 0 -1.6257 3.2203 -1.2637 C 0 0 0 0 0 0 -2.2804 3.5283 -0.1028 O 0 0 0 0 0 0 -1.7227 3.2516 1.1174 C 0 0 0 0 0 0 -0.5994 2.5042 1.2527 C 0 0 0 0 0 0 0.1556 1.9429 0.0224 C 0 0 1 0 0 0 0.1853 0.4211 0.0328 C 0 0 0 0 0 0 -0.9083 -0.4644 0.0135 C 0 0 0 0 0 0 -0.6418 -1.8514 0.0310 C 0 0 0 0 0 0 0.6905 -2.3300 0.0640 C 0 0 0 0 0 0 1.7791 -1.4300 0.0816 C 0 0 0 0 0 0 1.4928 -0.0522 0.0688 C 0 0 0 0 0 0 2.3798 1.0365 0.0876 N 0 0 0 0 0 0 1.6878 2.1937 0.0760 C 0 0 0 0 0 0 2.1760 3.3250 0.0900 O 0 0 0 0 0 0 3.8338 0.9143 0.0431 C 0 0 0 0 0 0 4.3193 0.7946 -1.3886 C 0 0 0 0 0 0 5.2474 1.5883 -1.9439 C 0 0 0 0 0 0 0.0206 2.3604 2.6097 C 0 0 0 0 0 0 0.0242 3.2446 3.4682 O 0 0 0 0 0 0 0.6176 1.1653 2.7886 O 0 0 0 0 0 0 1.3093 0.8514 3.9877 C 0 0 0 0 0 0 1.1373 -0.6524 4.2292 C 0 0 0 0 0 0 2.7867 1.2426 3.8391 C 0 0 0 0 0 0 -2.5559 3.8771 2.2265 C 0 0 0 0 0 0 -2.3009 3.7536 -2.3469 N 0 0 0 0 0 0 2.9423 3.1131 -3.6155 H 0 0 0 0 0 0 3.0171 3.7815 -5.2426 H 0 0 0 0 0 0 2.4028 4.7641 -3.9138 H 0 0 0 0 0 0 1.0336 2.2453 -5.0498 H 0 0 0 0 0 0 0.5252 3.8913 -5.3447 H 0 0 0 0 0 0 -1.9229 -0.0936 -0.0162 H 0 0 0 0 0 0 -1.4629 -2.5534 0.0147 H 0 0 0 0 0 0 0.8764 -3.3941 0.0721 H 0 0 0 0 0 0 2.7948 -1.7960 0.1021 H 0 0 0 0 0 0 4.2971 1.7755 0.5281 H 0 0 0 0 0 0 4.1509 0.0375 0.6066 H 0 0 0 0 0 0 3.8707 0.0083 -1.9807 H 0 0 0 0 0 0 5.5517 1.4525 -2.9715 H 0 0 0 0 0 0 5.7140 2.3857 -1.3834 H 0 0 0 0 0 0 0.8734 1.3869 4.8328 H 0 0 0 0 0 0 1.5380 -1.2342 3.3981 H 0 0 0 0 0 0 1.6486 -0.9665 5.1391 H 0 0 0 0 0 0 0.0832 -0.9103 4.3348 H 0 0 0 0 0 0 2.8918 2.3120 3.6519 H 0 0 0 0 0 0 3.3460 1.0111 4.7455 H 0 0 0 0 0 0 3.2555 0.7119 3.0108 H 0 0 0 0 0 0 -2.0395 4.7388 2.6506 H 0 0 0 0 0 0 -3.5176 4.2181 1.8425 H 0 0 0 0 0 0 -2.7508 3.1596 3.0239 H 0 0 0 0 0 0 -3.0213 4.4422 -2.1827 H 0 0 0 0 0 0 -1.8018 3.8613 -3.2211 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 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 24 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 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 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 23 2 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 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 29 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC01302485 > 11_R_19_10_6_12 > 38.7453 > 4.45624e-05 > 1 > 11_R_19_10_6_12 > 11_R_19_10_6_12 > ZINC01302485-401 $$$$ ZINC01311404 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.8652 2.6965 4.7707 C 0 0 0 0 0 0 -5.0796 3.0145 3.5040 C 0 0 0 0 0 0 -5.5055 2.5949 2.3011 C 0 0 0 0 0 0 -4.7248 2.8734 1.1225 C 0 0 0 0 0 0 -3.5567 3.5500 1.2193 C 0 0 0 0 0 0 -3.1173 4.0931 2.5184 C 0 0 0 0 0 0 -2.1288 4.8261 2.6196 O 0 0 0 0 0 0 -3.8738 3.7642 3.6142 N 0 0 0 0 0 0 -3.4041 4.2343 4.9363 C 0 0 0 0 0 0 -2.2405 3.3732 5.4638 C 0 0 1 0 0 0 -1.4343 3.3068 4.7301 H 0 0 0 0 0 0 -1.6702 3.8485 6.7980 C 0 0 0 0 0 0 -1.0746 2.5851 7.4041 C 0 0 0 0 0 0 -1.6548 1.4513 6.5546 C 0 0 0 0 0 0 -2.6791 2.0642 5.7857 O 0 0 0 0 0 0 -2.6802 3.8046 -0.0054 C 0 0 2 0 0 0 -2.5198 4.8822 -0.0678 H 0 0 0 0 0 0 -3.4058 3.4071 -1.2783 C 0 0 0 0 0 0 -4.5882 2.7540 -1.2573 C 0 0 0 0 0 0 -5.2109 2.4178 -0.0812 O 0 0 0 0 0 0 -5.3114 2.3460 -2.3618 N 0 0 0 0 0 0 -2.7776 3.7843 -2.5048 C 0 0 0 0 0 0 -2.3166 4.0956 -3.5214 N 0 0 0 0 0 0 -1.3246 3.1130 0.0901 C 0 0 0 0 0 0 -1.2484 1.7056 0.1680 C 0 0 0 0 0 0 0.0022 1.0656 0.2585 C 0 0 0 0 0 0 1.1914 1.8243 0.2731 C 0 0 0 0 0 0 1.1134 3.2317 0.1965 C 0 0 0 0 0 0 -0.1366 3.8726 0.1054 C 0 0 0 0 0 0 2.5408 1.1268 0.3738 C 0 0 0 0 0 0 3.4045 1.3902 -0.8687 C 0 0 0 0 0 0 3.2743 1.5080 1.6682 C 0 0 0 0 0 0 -6.6570 1.9753 4.5660 H 0 0 0 0 0 0 -5.2297 2.2531 5.5377 H 0 0 0 0 0 0 -6.3365 3.5944 5.1712 H 0 0 0 0 0 0 -6.4185 2.0236 2.2095 H 0 0 0 0 0 0 -3.0679 5.2696 4.8546 H 0 0 0 0 0 0 -4.1950 4.2890 5.6799 H 0 0 0 0 0 0 -0.9393 4.6486 6.6770 H 0 0 0 0 0 0 -2.4703 4.2179 7.4408 H 0 0 0 0 0 0 0.0146 2.5863 7.3507 H 0 0 0 0 0 0 -1.3599 2.4861 8.4519 H 0 0 0 0 0 0 -0.8960 1.0451 5.8838 H 0 0 0 0 0 0 -2.0497 0.6328 7.1571 H 0 0 0 0 0 0 -4.9908 2.4745 -3.3134 H 0 0 0 0 0 0 -6.1768 1.8340 -2.2581 H 0 0 0 0 0 0 -2.1504 1.1103 0.1608 H 0 0 0 0 0 0 0.0416 -0.0122 0.3180 H 0 0 0 0 0 0 2.0138 3.8280 0.2104 H 0 0 0 0 0 0 -0.1765 4.9514 0.0578 H 0 0 0 0 0 0 2.3563 0.0522 0.4139 H 0 0 0 0 0 0 3.6449 2.4479 -0.9768 H 0 0 0 0 0 0 4.3447 0.8409 -0.8181 H 0 0 0 0 0 0 2.8871 1.0746 -1.7753 H 0 0 0 0 0 0 2.6661 1.2738 2.5425 H 0 0 0 0 0 0 4.2131 0.9622 1.7639 H 0 0 0 0 0 0 3.5057 2.5728 1.7021 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 11 1 0 0 0 10 15 1 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 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 24 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 45 1 0 0 0 21 46 1 0 0 0 22 23 3 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 30 31 1 0 0 0 30 32 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC01311404 > 10_R_15_9_12_11 > 16_S_5_18_24_17 > 55.4814 > 5.46094e-05 > 1 > 10_R_15_9_12_11 > 16_S_5_18_24_17 > 10_R_15_9_12_11 > 16_S_5_18_24_17 > ZINC01311404-402 $$$$ ZINC01324354 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.2115 8.6188 -3.1392 C 0 0 0 0 0 0 1.8632 9.1783 -1.8606 C 0 0 0 0 0 0 1.7675 10.7124 -1.8387 C 0 0 0 0 0 0 1.2646 8.5710 -0.5701 C 0 0 0 0 0 0 1.5499 7.0747 -0.3989 C 0 0 0 0 0 0 2.7131 6.6787 -0.4203 O 0 0 0 0 0 0 0.4751 6.2872 -0.2315 N 0 0 0 0 0 0 0.3729 4.8793 -0.0646 C 0 0 0 0 0 0 1.4776 4.0102 0.0983 C 0 0 0 0 0 0 1.2847 2.6174 0.2604 C 0 0 0 0 0 0 -0.0271 2.0998 0.2653 C 0 0 0 0 0 0 -1.1327 2.9685 0.1064 C 0 0 0 0 0 0 -0.9395 4.3615 -0.0568 C 0 0 0 0 0 0 -1.9695 5.2700 -0.2130 O 0 0 0 0 0 0 -3.3045 4.7821 -0.2122 C 0 0 0 0 0 0 -0.1266 0.6927 0.4331 N 0 0 0 0 0 0 -1.1976 -0.1140 0.4834 C 0 0 0 0 0 0 -2.3682 0.2617 0.4900 O 0 0 0 0 0 0 -0.8713 -1.5737 0.6358 C 0 0 0 0 0 0 0.2621 -2.1416 0.0082 C 0 0 0 0 0 0 0.5408 -3.5162 0.1496 C 0 0 0 0 0 0 -0.3092 -4.3524 0.9104 C 0 0 0 0 0 0 -1.4493 -3.7831 1.5228 C 0 0 0 0 0 0 -1.7299 -2.4092 1.3823 C 0 0 0 0 0 0 -0.0146 -5.7930 1.0573 N 0 3 0 0 0 0 -0.7836 -6.4771 1.7252 O 0 0 0 0 0 0 0.9875 -6.2378 0.5060 O 0 5 0 0 0 0 2.3139 1.7080 0.4170 O 0 0 0 0 0 0 3.6492 2.1956 0.4084 C 0 0 0 0 0 0 1.3461 7.5395 -3.2202 H 0 0 0 0 0 0 0.1410 8.8245 -3.1657 H 0 0 0 0 0 0 1.6555 9.0623 -4.0311 H 0 0 0 0 0 0 2.9244 8.9227 -1.8934 H 0 0 0 0 0 0 2.2779 11.1274 -0.9688 H 0 0 0 0 0 0 2.2311 11.1487 -2.7242 H 0 0 0 0 0 0 0.7303 11.0481 -1.8077 H 0 0 0 0 0 0 0.1916 8.7618 -0.5303 H 0 0 0 0 0 0 1.6937 9.0705 0.2993 H 0 0 0 0 0 0 -0.4225 6.7474 -0.2669 H 0 0 0 0 0 0 2.4759 4.4119 0.1022 H 0 0 0 0 0 0 -2.1316 2.5679 0.1089 H 0 0 0 0 0 0 -3.4749 4.0829 -1.0321 H 0 0 0 0 0 0 -3.5526 4.2979 0.7335 H 0 0 0 0 0 0 -3.9932 5.6165 -0.3441 H 0 0 0 0 0 0 0.7674 0.2341 0.5217 H 0 0 0 0 0 0 0.9210 -1.5351 -0.5973 H 0 0 0 0 0 0 1.4116 -3.9335 -0.3360 H 0 0 0 0 0 0 -2.1181 -4.4035 2.1025 H 0 0 0 0 0 0 -2.6111 -1.9923 1.8513 H 0 0 0 0 0 0 3.8918 2.6808 -0.5382 H 0 0 0 0 0 0 3.8246 2.8943 1.2278 H 0 0 0 0 0 0 4.3387 1.3612 0.5357 H 0 0 0 0 0 0 1 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 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 28 1 0 0 0 11 12 2 0 0 0 11 16 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 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 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 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01324354 > 11.236 > 7.91825e-05 > 1 > ZINC01324354-403 $$$$ ZINC01325785 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.3247 3.8489 2.3966 C 0 0 0 0 0 0 -0.4994 4.3307 3.4354 C 0 0 0 0 0 0 -1.7375 3.7051 3.6904 C 0 0 0 0 0 0 -2.1656 2.6089 2.9140 C 0 0 0 0 0 0 -1.3418 2.1279 1.8748 C 0 0 0 0 0 0 -0.0996 2.7464 1.6266 C 0 0 0 0 0 0 0.9255 2.1394 0.2891 S 0 0 0 0 0 0 1.2480 0.7300 0.5441 O 0 0 0 0 0 0 1.9800 3.1252 0.0145 O 0 0 0 0 0 0 -0.1424 2.1626 -1.0492 N 0 0 1 0 0 0 -0.5131 3.4642 -1.6069 C 0 0 0 0 0 0 -1.6706 3.3090 -2.6049 C 0 0 0 0 0 0 -2.0943 4.6319 -3.2206 C 0 0 0 0 0 0 -1.8147 4.9424 -4.5015 C 0 0 0 0 0 0 -2.2481 6.2289 -5.1821 C 0 0 0 0 0 0 -3.3376 6.9709 -4.3904 C 0 0 0 0 0 0 -3.0119 6.9937 -2.8922 C 0 0 0 0 0 0 -2.8937 5.5691 -2.3211 C 0 0 0 0 0 0 -2.7765 4.2987 5.0230 S 0 0 0 0 0 0 -2.3023 5.6230 5.4487 O 0 0 0 0 0 0 -4.1768 4.0755 4.6394 O 0 0 0 0 0 0 -2.4370 3.1922 6.2918 N 0 0 2 0 0 0 -1.1334 3.1884 6.9598 C 0 0 0 0 0 0 -0.1562 2.2081 6.2779 C 0 0 0 0 0 0 0.3316 1.2598 7.3761 C 0 0 0 0 0 0 -0.7881 1.2604 8.4131 C 0 0 0 0 0 0 -1.2911 2.7030 8.4095 C 0 0 0 0 0 0 1.2758 4.3169 2.1856 H 0 0 0 0 0 0 -0.1907 5.1729 4.0386 H 0 0 0 0 0 0 -3.1225 2.1499 3.1182 H 0 0 0 0 0 0 -1.6491 1.2915 1.2631 H 0 0 0 0 0 0 0.2260 1.5316 -1.7590 H 0 0 0 0 0 0 -0.7926 4.1340 -0.7936 H 0 0 0 0 0 0 0.3588 3.9061 -2.0929 H 0 0 0 0 0 0 -1.3770 2.6226 -3.4004 H 0 0 0 0 0 0 -2.5374 2.8597 -2.1179 H 0 0 0 0 0 0 -1.2397 4.2579 -5.1089 H 0 0 0 0 0 0 -1.3681 6.8623 -5.2988 H 0 0 0 0 0 0 -2.6097 6.0017 -6.1855 H 0 0 0 0 0 0 -3.4504 7.9866 -4.7718 H 0 0 0 0 0 0 -4.2992 6.4777 -4.5409 H 0 0 0 0 0 0 -2.0722 7.5265 -2.7387 H 0 0 0 0 0 0 -3.7736 7.5518 -2.3463 H 0 0 0 0 0 0 -3.8877 5.1395 -2.1906 H 0 0 0 0 0 0 -2.4451 5.6199 -1.3294 H 0 0 0 0 0 0 -2.8450 2.2755 6.1234 H 0 0 0 0 0 0 -0.7314 4.2038 6.9624 H 0 0 0 0 0 0 -0.6532 1.6276 5.4994 H 0 0 0 0 0 0 0.6781 2.7279 5.8046 H 0 0 0 0 0 0 1.2440 1.6561 7.8245 H 0 0 0 0 0 0 0.5563 0.2610 6.9999 H 0 0 0 0 0 0 -0.4507 0.9362 9.3983 H 0 0 0 0 0 0 -1.5881 0.5894 8.0973 H 0 0 0 0 0 0 -0.6543 3.3051 9.0598 H 0 0 0 0 0 0 -2.3090 2.7940 8.7926 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 19 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 9 2 0 0 0 7 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 13 1 0 0 0 12 35 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 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 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 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 27 1 0 0 0 23 24 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 M END > ZINC01325785 > -1.01012 > 6.01545e-05 > 1 > 10_R_7_11_32 > 22_S_19_23_46 > 10_R_7_11_32 > 22_S_19_23_46 > ZINC01325785-404 $$$$ ZINC01350589 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.7827 -3.1677 -8.5578 C 0 0 0 0 0 0 7.2648 -2.3282 -7.3888 C 0 0 0 0 0 0 6.6365 -3.1978 -6.4585 O 0 0 0 0 0 0 6.0915 -2.6514 -5.3171 C 0 0 0 0 0 0 5.4723 -3.5404 -4.4179 C 0 0 0 0 0 0 4.8878 -3.0757 -3.2244 C 0 0 0 0 0 0 4.9190 -1.6979 -2.9068 C 0 0 0 0 0 0 5.5311 -0.8032 -3.8083 C 0 0 0 0 0 0 6.1147 -1.2712 -5.0012 C 0 0 0 0 0 0 4.3528 -1.1372 -1.7322 N 0 0 0 0 0 0 3.9290 -1.7269 -0.5984 C 0 0 0 0 0 0 3.9129 -2.9409 -0.4074 O 0 0 0 0 0 0 3.4517 -0.7998 0.5314 C 0 0 0 0 0 0 3.4273 0.6179 0.1597 N 0 0 0 0 0 0 2.3757 1.2905 -0.4017 C 0 0 0 0 0 0 1.1305 0.8369 -0.7613 C 0 0 0 0 0 0 0.4220 1.9091 -1.3070 C 0 0 0 0 0 0 1.3035 3.4535 -1.3693 S 0 0 0 0 0 0 2.5978 2.5703 -0.6491 C 0 0 0 0 0 0 3.9321 2.8256 -0.2242 C 0 0 0 0 0 0 4.4226 1.6189 0.2631 C 0 0 0 0 0 0 5.7602 1.3529 0.8140 C 0 0 0 0 0 0 6.4012 2.1894 1.4503 O 0 0 0 0 0 0 6.2239 0.1393 0.4837 O 0 0 0 0 0 0 7.5256 -0.2530 0.8755 C 0 0 0 0 0 0 7.7912 -1.6594 0.3310 C 0 0 0 0 0 0 4.6689 4.1340 -0.3245 C 0 0 0 0 0 0 5.7284 4.0649 -1.2551 O 0 0 0 0 0 0 -0.9746 1.8540 -1.8278 C 0 0 0 0 0 0 8.2751 -2.5413 -9.3014 H 0 0 0 0 0 0 8.5022 -3.9112 -8.2145 H 0 0 0 0 0 0 6.9655 -3.6951 -9.0503 H 0 0 0 0 0 0 6.5543 -1.5862 -7.7565 H 0 0 0 0 0 0 8.0970 -1.8030 -6.9174 H 0 0 0 0 0 0 5.4437 -4.5950 -4.6487 H 0 0 0 0 0 0 4.4181 -3.7984 -2.5752 H 0 0 0 0 0 0 5.5631 0.2550 -3.5907 H 0 0 0 0 0 0 6.5741 -0.5484 -5.6572 H 0 0 0 0 0 0 4.3170 -0.1272 -1.6991 H 0 0 0 0 0 0 4.0803 -0.9403 1.4102 H 0 0 0 0 0 0 2.4485 -1.1041 0.8298 H 0 0 0 0 0 0 0.7599 -0.1715 -0.6487 H 0 0 0 0 0 0 8.2610 0.4507 0.4824 H 0 0 0 0 0 0 7.6060 -0.2436 1.9634 H 0 0 0 0 0 0 7.0688 -2.3760 0.7231 H 0 0 0 0 0 0 7.7198 -1.6784 -0.7572 H 0 0 0 0 0 0 8.7880 -2.0027 0.6074 H 0 0 0 0 0 0 3.9766 4.9215 -0.6247 H 0 0 0 0 0 0 5.0577 4.4078 0.6571 H 0 0 0 0 0 0 6.2070 4.8789 -1.2200 H 0 0 0 0 0 0 -1.0078 2.1532 -2.8756 H 0 0 0 0 0 0 -1.3867 0.8474 -1.7531 H 0 0 0 0 0 0 -1.6232 2.5254 -1.2648 H 0 0 0 0 0 0 1 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 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 21 1 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 42 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 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 24 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 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01350589 > 20.261 > 4.26759e-05 > 1 > ZINC01350589-405 $$$$ ZINC01356052 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -7.8101 9.0670 -1.7420 C 0 0 0 0 0 0 -7.0685 9.5519 -0.4884 C 0 0 0 0 0 0 -7.6520 9.0133 0.7347 N 0 0 0 0 0 0 -8.7198 9.4426 1.4445 C 0 0 0 0 0 0 -8.9639 8.7137 2.5362 N 0 0 0 0 0 0 -8.0059 7.7289 2.5437 N 0 0 0 0 0 0 -7.2571 7.9454 1.4607 C 0 0 0 0 0 0 -5.8816 6.9436 0.9895 S 0 0 0 0 0 0 -5.8814 5.7675 2.3894 C 0 0 0 0 0 0 -4.7847 4.7033 2.3331 C 0 0 0 0 0 0 -4.6072 3.9802 3.3101 O 0 0 0 0 0 0 -4.0715 4.6362 1.1951 N 0 0 0 0 0 0 -3.0019 3.7736 0.8334 C 0 0 0 0 0 0 -2.2336 4.1374 -0.2913 C 0 0 0 0 0 0 -1.1651 3.3297 -0.7246 C 0 0 0 0 0 0 -0.8538 2.1289 -0.0439 C 0 0 0 0 0 0 -1.6224 1.7657 1.0813 C 0 0 0 0 0 0 -2.6907 2.5735 1.5147 C 0 0 0 0 0 0 0.2176 1.2664 -0.4056 N 0 0 0 0 0 0 0.9122 1.2018 -1.5547 C 0 0 0 0 0 0 0.7120 1.9057 -2.5405 O 0 0 0 0 0 0 2.0119 0.1499 -1.6045 C 0 0 0 0 0 0 -9.5578 10.6323 1.0610 C 0 0 0 0 0 0 -11.0230 10.2350 0.8260 C 0 0 0 0 0 0 -9.4286 11.7640 2.0912 C 0 0 0 0 0 0 -7.3578 9.4793 -2.6443 H 0 0 0 0 0 0 -7.7753 7.9798 -1.8232 H 0 0 0 0 0 0 -8.8584 9.3667 -1.7307 H 0 0 0 0 0 0 -7.0696 10.6404 -0.4341 H 0 0 0 0 0 0 -6.0183 9.2652 -0.5433 H 0 0 0 0 0 0 -6.8445 5.2579 2.4329 H 0 0 0 0 0 0 -5.7715 6.3217 3.3224 H 0 0 0 0 0 0 -4.3195 5.3487 0.5238 H 0 0 0 0 0 0 -2.4492 5.0467 -0.8328 H 0 0 0 0 0 0 -0.5947 3.6587 -1.5800 H 0 0 0 0 0 0 -1.4084 0.8566 1.6237 H 0 0 0 0 0 0 -3.2610 2.2454 2.3704 H 0 0 0 0 0 0 0.4674 0.5771 0.2846 H 0 0 0 0 0 0 1.5918 -0.8494 -1.4920 H 0 0 0 0 0 0 2.5335 0.1925 -2.5613 H 0 0 0 0 0 0 2.7419 0.3194 -0.8132 H 0 0 0 0 0 0 -9.1949 11.0264 0.1138 H 0 0 0 0 0 0 -11.6204 11.0896 0.5085 H 0 0 0 0 0 0 -11.1006 9.4691 0.0538 H 0 0 0 0 0 0 -11.4729 9.8326 1.7347 H 0 0 0 0 0 0 -8.3893 12.0742 2.2027 H 0 0 0 0 0 0 -10.0073 12.6389 1.7951 H 0 0 0 0 0 0 -9.7838 11.4450 3.0721 H 0 0 0 0 0 0 1 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 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 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 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 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 24 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC01356052 > -17.4275 > 7.04877e-05 > 1 > ZINC01356052-406 $$$$ ZINC01359144 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.6536 10.1230 5.7309 C 0 0 0 0 0 0 3.6891 9.0674 5.2308 C 0 0 0 0 0 0 2.6254 8.6347 6.0519 C 0 0 0 0 0 0 1.7242 7.6549 5.5900 C 0 0 0 0 0 0 1.8900 7.1102 4.3016 C 0 0 0 0 0 0 2.9465 7.5412 3.4786 C 0 0 0 0 0 0 3.8482 8.5197 3.9400 C 0 0 0 0 0 0 3.0484 6.9301 2.1532 C 0 0 0 0 0 0 2.1847 5.9815 1.7256 C 0 0 0 0 0 0 1.0877 5.5278 2.6022 C 0 0 0 0 0 0 0.2809 4.6489 2.3112 O 0 0 0 0 0 0 1.0047 6.1222 3.8080 N 0 0 0 0 0 0 0.2524 5.8153 4.4019 H 0 0 0 0 0 0 2.3089 5.3881 0.3227 C 0 0 0 0 0 0 2.4521 3.9210 0.3066 N 0 0 0 0 0 0 3.6368 3.4041 1.0193 C 0 0 0 0 0 0 4.7623 2.9911 0.0533 C 0 0 0 0 0 0 5.5413 4.1257 -0.2666 O 0 0 0 0 0 0 1.6453 3.1569 -0.4749 C 0 0 0 0 0 0 0.9184 3.6211 -1.3537 O 0 0 0 0 0 0 1.6486 1.6694 -0.2581 C 0 0 0 0 0 0 1.9313 0.8025 -1.3320 C 0 0 0 0 0 0 1.9201 -0.5926 -1.1415 C 0 0 0 0 0 0 1.6075 -1.1550 0.1188 C 0 0 0 0 0 0 1.2919 -0.2757 1.1841 C 0 0 0 0 0 0 1.3031 1.1199 0.9945 C 0 0 0 0 0 0 1.6035 -2.6854 0.2850 C 0 0 0 0 0 0 2.9994 -3.2447 -0.0538 C 0 0 0 0 0 0 1.2549 -3.1341 1.7209 C 0 0 0 0 0 0 0.5596 -3.3031 -0.6659 C 0 0 0 0 0 0 4.2974 11.1170 5.4594 H 0 0 0 0 0 0 4.7535 10.0782 6.8158 H 0 0 0 0 0 0 5.6442 9.9827 5.2972 H 0 0 0 0 0 0 2.4960 9.0530 7.0399 H 0 0 0 0 0 0 0.9145 7.3307 6.2272 H 0 0 0 0 0 0 4.6580 8.8490 3.3049 H 0 0 0 0 0 0 3.8479 7.2673 1.5104 H 0 0 0 0 0 0 3.1683 5.8165 -0.1943 H 0 0 0 0 0 0 1.4317 5.7220 -0.2346 H 0 0 0 0 0 0 4.0260 4.1249 1.7383 H 0 0 0 0 0 0 3.3574 2.5494 1.6320 H 0 0 0 0 0 0 5.4130 2.2652 0.5432 H 0 0 0 0 0 0 4.3877 2.5139 -0.8531 H 0 0 0 0 0 0 6.2194 3.8711 -0.8757 H 0 0 0 0 0 0 2.1564 1.2120 -2.3069 H 0 0 0 0 0 0 2.1464 -1.2313 -1.9821 H 0 0 0 0 0 0 1.0256 -0.6443 2.1623 H 0 0 0 0 0 0 1.0385 1.7753 1.8135 H 0 0 0 0 0 0 3.7633 -2.8090 0.5912 H 0 0 0 0 0 0 3.0380 -4.3266 0.0770 H 0 0 0 0 0 0 3.2868 -3.0382 -1.0845 H 0 0 0 0 0 0 0.2583 -2.8028 2.0157 H 0 0 0 0 0 0 1.2657 -4.2209 1.8099 H 0 0 0 0 0 0 1.9700 -2.7483 2.4484 H 0 0 0 0 0 0 0.7822 -3.0955 -1.7124 H 0 0 0 0 0 0 0.5124 -4.3871 -0.5580 H 0 0 0 0 0 0 -0.4370 -2.9094 -0.4621 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 2 0 0 0 8 37 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 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 19 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 44 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 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 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC01359144 > 20.0753 > 7.63298e-05 > 1 > ZINC01359144-407 $$$$ ZINC01359144 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.9267 8.5111 6.4197 C 0 0 0 0 0 0 3.7613 8.1597 5.5185 C 0 0 0 0 0 0 2.4472 8.4960 5.8983 C 0 0 0 0 0 0 1.3676 8.1712 5.0553 C 0 0 0 0 0 0 1.5706 7.5129 3.8273 C 0 0 0 0 0 0 2.8984 7.1807 3.4565 C 0 0 0 0 0 0 3.9871 7.5023 4.2932 C 0 0 0 0 0 0 3.1120 6.5258 2.2303 C 0 0 0 0 0 0 2.0057 6.2163 1.4156 C 0 0 0 0 0 0 0.7208 6.5850 1.8747 C 0 0 0 0 0 0 -0.3796 6.2889 1.1361 O 0 0 0 0 0 0 0.5162 7.2140 3.0439 N 0 0 0 0 0 0 -0.3467 5.3793 0.8462 H 0 0 0 0 0 0 2.2381 5.5365 0.0666 C 0 0 0 0 0 0 2.3715 4.0709 0.1349 N 0 0 0 0 0 0 3.7648 3.5992 0.1003 C 0 0 0 0 0 0 4.2966 3.4892 -1.3400 C 0 0 0 0 0 0 5.1915 4.5522 -1.5898 O 0 0 0 0 0 0 1.2888 3.2789 0.3464 C 0 0 0 0 0 0 0.1537 3.7365 0.4929 O 0 0 0 0 0 0 1.4741 1.7887 0.4036 C 0 0 0 0 0 0 1.9551 1.0672 -0.7095 C 0 0 0 0 0 0 2.1100 -0.3304 -0.6376 C 0 0 0 0 0 0 1.7751 -1.0424 0.5381 C 0 0 0 0 0 0 1.2664 -0.3121 1.6403 C 0 0 0 0 0 0 1.1105 1.0859 1.5694 C 0 0 0 0 0 0 1.9584 -2.5706 0.5765 C 0 0 0 0 0 0 3.4380 -2.9192 0.3205 C 0 0 0 0 0 0 1.5590 -3.1910 1.9330 C 0 0 0 0 0 0 1.0830 -3.2213 -0.5126 C 0 0 0 0 0 0 5.3194 9.4946 6.1604 H 0 0 0 0 0 0 4.6197 8.5291 7.4659 H 0 0 0 0 0 0 5.7312 7.7820 6.3196 H 0 0 0 0 0 0 2.2603 9.0040 6.8337 H 0 0 0 0 0 0 0.3589 8.4264 5.3400 H 0 0 0 0 0 0 4.9934 7.2472 3.9953 H 0 0 0 0 0 0 4.1126 6.2743 1.9134 H 0 0 0 0 0 0 3.1269 5.9763 -0.3886 H 0 0 0 0 0 0 1.4306 5.7954 -0.6209 H 0 0 0 0 0 0 4.3948 4.2611 0.6956 H 0 0 0 0 0 0 3.8683 2.6355 0.6001 H 0 0 0 0 0 0 4.8377 2.5497 -1.4646 H 0 0 0 0 0 0 3.4939 3.4976 -2.0791 H 0 0 0 0 0 0 5.5494 4.4612 -2.4618 H 0 0 0 0 0 0 2.1943 1.5790 -1.6291 H 0 0 0 0 0 0 2.4821 -0.8573 -1.5036 H 0 0 0 0 0 0 0.9795 -0.8003 2.5586 H 0 0 0 0 0 0 0.7110 1.6236 2.4183 H 0 0 0 0 0 0 4.0847 -2.4546 1.0659 H 0 0 0 0 0 0 3.6074 -3.9955 0.3654 H 0 0 0 0 0 0 3.7772 -2.5842 -0.6594 H 0 0 0 0 0 0 0.5077 -3.0138 2.1636 H 0 0 0 0 0 0 1.7043 -4.2718 1.9325 H 0 0 0 0 0 0 2.1583 -2.7906 2.7515 H 0 0 0 0 0 0 1.3586 -2.8921 -1.5143 H 0 0 0 0 0 0 1.1702 -4.3082 -0.4983 H 0 0 0 0 0 0 0.0303 -2.9753 -0.3677 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 12 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 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 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 19 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 44 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 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 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC01359144 > -24.0957 > 8.98873e-05 > 1 > ZINC01359144-408 $$$$ ZINC01364172 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.1415 4.1518 5.2523 C 0 0 0 0 0 0 1.7948 3.4848 4.0308 C 0 0 0 0 0 0 0.8054 3.2263 2.8911 C 0 0 0 0 0 0 -0.3803 3.0269 3.1469 O 0 0 0 0 0 0 1.3320 3.2197 1.6544 N 0 0 0 0 0 0 0.6945 3.0114 0.3977 C 0 0 0 0 0 0 -0.6949 3.2038 0.1995 C 0 0 0 0 0 0 -1.2863 3.0115 -1.0663 C 0 0 0 0 0 0 -0.4723 2.6155 -2.1516 C 0 0 0 0 0 0 0.9104 2.4359 -1.9689 C 0 0 0 0 0 0 1.5008 2.6351 -0.7042 C 0 0 0 0 0 0 2.9983 2.4288 -0.5495 C 0 0 0 0 0 0 -2.6916 3.2042 -1.1588 N 0 0 0 0 0 0 -3.4775 3.3630 -2.2380 C 0 0 0 0 0 0 -3.0738 3.3749 -3.3982 O 0 0 0 0 0 0 -4.9719 3.5501 -1.9723 C 0 0 0 0 0 0 -5.4232 3.7064 -0.2075 S 0 0 0 0 0 0 -7.1712 3.8841 -0.3729 C 0 0 0 0 0 0 -7.8182 3.8831 -1.5402 N 0 0 0 0 0 0 -9.1476 4.0438 -1.2301 N 0 0 0 0 0 0 -9.1954 4.1289 0.1011 C 0 0 0 0 0 0 -7.9855 4.0351 0.6933 N 0 0 0 0 0 0 -7.6546 4.0844 2.1096 C 0 0 0 0 0 0 -10.4798 4.3117 0.8624 C 0 0 0 0 0 0 -11.1567 5.6446 0.5094 C 0 0 0 0 0 0 -11.4254 3.1179 0.6625 C 0 0 0 0 0 0 1.8798 4.3573 6.0271 H 0 0 0 0 0 0 0.6693 5.0968 4.9808 H 0 0 0 0 0 0 0.3736 3.5112 5.6883 H 0 0 0 0 0 0 2.2362 2.5321 4.3242 H 0 0 0 0 0 0 2.6083 4.1158 3.6715 H 0 0 0 0 0 0 2.3316 3.3249 1.6122 H 0 0 0 0 0 0 -1.3263 3.5161 1.0169 H 0 0 0 0 0 0 -0.8851 2.4395 -3.1336 H 0 0 0 0 0 0 1.5137 2.1391 -2.8144 H 0 0 0 0 0 0 3.4853 3.3617 -0.2651 H 0 0 0 0 0 0 3.2039 1.6761 0.2123 H 0 0 0 0 0 0 3.4502 2.0880 -1.4815 H 0 0 0 0 0 0 -3.1891 3.2787 -0.2825 H 0 0 0 0 0 0 -5.3045 4.4403 -2.5074 H 0 0 0 0 0 0 -5.5013 2.7008 -2.4057 H 0 0 0 0 0 0 -7.9733 5.0396 2.5272 H 0 0 0 0 0 0 -8.1626 3.2742 2.6328 H 0 0 0 0 0 0 -6.5825 3.9791 2.2713 H 0 0 0 0 0 0 -10.2499 4.3517 1.9261 H 0 0 0 0 0 0 -11.4245 5.6821 -0.5475 H 0 0 0 0 0 0 -12.0671 5.7940 1.0898 H 0 0 0 0 0 0 -10.4921 6.4854 0.7101 H 0 0 0 0 0 0 -12.3395 3.2329 1.2448 H 0 0 0 0 0 0 -11.7085 3.0114 -0.3857 H 0 0 0 0 0 0 -10.9493 2.1866 0.9705 H 0 0 0 0 0 0 1 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 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 13 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 36 1 0 0 0 12 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 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 24 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC01364172 > -21.2999 > 0.000111736 > 1 > ZINC01364172-409 $$$$ ZINC01364184 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.0493 0.5529 3.2015 C 0 0 0 0 0 0 -1.0728 0.7068 2.0270 C 0 0 0 0 0 0 -0.8435 2.1060 1.6864 N 0 0 0 0 0 0 -1.5821 2.9414 0.9216 C 0 0 0 0 0 0 -1.0586 4.1642 0.8069 N 0 0 0 0 0 0 0.0935 4.1437 1.5551 N 0 0 0 0 0 0 0.1770 2.9097 2.0557 C 0 0 0 0 0 0 1.4779 2.3539 3.1123 S 0 0 0 0 0 0 2.5301 3.8491 3.0931 C 0 0 0 0 0 0 3.8142 3.7405 3.9162 C 0 0 0 0 0 0 4.6659 4.6185 3.8061 O 0 0 0 0 0 0 3.9234 2.6653 4.7165 N 0 0 0 0 0 0 4.9711 2.2753 5.5942 C 0 0 0 0 0 0 6.0132 3.1357 6.0140 C 0 0 0 0 0 0 7.0073 2.6734 6.8987 C 0 0 0 0 0 0 6.9791 1.3457 7.3871 C 0 0 0 0 0 0 5.9318 0.4935 6.9723 C 0 0 0 0 0 0 4.9374 0.9546 6.0879 C 0 0 0 0 0 0 8.0177 0.8260 8.3240 C 0 0 0 0 0 0 8.0177 -0.3232 8.7694 O 0 0 0 0 0 0 8.9550 1.7425 8.6331 O 0 0 0 0 0 0 10.0088 1.3923 9.5130 C 0 0 0 0 0 0 10.9318 2.5999 9.6980 C 0 0 0 0 0 0 -2.8680 2.5446 0.2482 C 0 0 0 0 0 0 -4.0428 3.4116 0.7255 C 0 0 0 0 0 0 -2.7276 2.5605 -1.2811 C 0 0 0 0 0 0 -2.2057 -0.4994 3.4408 H 0 0 0 0 0 0 -1.6655 1.0413 4.0981 H 0 0 0 0 0 0 -3.0226 0.9890 2.9754 H 0 0 0 0 0 0 -0.1209 0.2345 2.2701 H 0 0 0 0 0 0 -1.4405 0.1816 1.1456 H 0 0 0 0 0 0 2.8038 4.0805 2.0629 H 0 0 0 0 0 0 1.9585 4.6982 3.4695 H 0 0 0 0 0 0 3.1484 2.0240 4.6322 H 0 0 0 0 0 0 6.0716 4.1597 5.6772 H 0 0 0 0 0 0 7.7898 3.3564 7.1963 H 0 0 0 0 0 0 5.8879 -0.5245 7.3338 H 0 0 0 0 0 0 4.1501 0.2778 5.7893 H 0 0 0 0 0 0 9.5998 1.0797 10.4750 H 0 0 0 0 0 0 10.5683 0.5496 9.1040 H 0 0 0 0 0 0 11.7542 2.3597 10.3717 H 0 0 0 0 0 0 11.3599 2.9152 8.7461 H 0 0 0 0 0 0 10.3896 3.4464 10.1200 H 0 0 0 0 0 0 -3.1112 1.5222 0.5310 H 0 0 0 0 0 0 -3.8854 4.4615 0.4745 H 0 0 0 0 0 0 -4.9807 3.0967 0.2681 H 0 0 0 0 0 0 -4.1617 3.3466 1.8074 H 0 0 0 0 0 0 -3.6481 2.2386 -1.7681 H 0 0 0 0 0 0 -2.4906 3.5618 -1.6435 H 0 0 0 0 0 0 -1.9280 1.8949 -1.6071 H 0 0 0 0 0 0 1 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 24 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 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 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 41 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 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01364184 > -6.32357 > 0.000104204 > 1 > ZINC01364184-410 $$$$ ZINC01364189 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.3071 -0.3856 -2.9582 C 0 0 0 0 0 0 1.9892 0.0894 -1.5310 C 0 0 0 0 0 0 0.8988 1.1638 -1.4873 C 0 0 0 0 0 0 0.7510 1.9205 -2.4443 O 0 0 0 0 0 0 0.1534 1.1914 -0.3689 N 0 0 0 0 0 0 -0.9210 2.0548 -0.0189 C 0 0 0 0 0 0 -1.7563 1.6477 1.0419 C 0 0 0 0 0 0 -2.8318 2.4534 1.4613 C 0 0 0 0 0 0 -3.0832 3.6950 0.8316 C 0 0 0 0 0 0 -2.2476 4.1030 -0.2281 C 0 0 0 0 0 0 -1.1720 3.2974 -0.6473 C 0 0 0 0 0 0 -4.1549 4.5593 1.1827 N 0 0 0 0 0 0 -4.9270 4.5804 2.2834 C 0 0 0 0 0 0 -4.8148 3.8031 3.2279 O 0 0 0 0 0 0 -6.0059 5.6627 2.3397 C 0 0 0 0 0 0 -5.9116 6.9099 1.0060 S 0 0 0 0 0 0 -7.2923 7.9134 1.4578 C 0 0 0 0 0 0 -8.0997 7.6572 2.4887 N 0 0 0 0 0 0 -9.0393 8.6595 2.4831 N 0 0 0 0 0 0 -8.7269 9.4376 1.4441 C 0 0 0 0 0 0 -7.6311 9.0241 0.7684 N 0 0 0 0 0 0 -6.9763 9.6120 -0.3943 C 0 0 0 0 0 0 -7.6602 9.2051 -1.7070 C 0 0 0 0 0 0 -9.5239 10.6611 1.0800 C 0 0 0 0 0 0 -10.9813 10.3045 0.7506 C 0 0 0 0 0 0 -9.4294 11.7367 2.1722 C 0 0 0 0 0 0 2.6939 0.4313 -3.5692 H 0 0 0 0 0 0 3.0573 -1.1759 -2.9496 H 0 0 0 0 0 0 1.4162 -0.7749 -3.4525 H 0 0 0 0 0 0 2.8894 0.4967 -1.0699 H 0 0 0 0 0 0 1.6836 -0.7670 -0.9292 H 0 0 0 0 0 0 0.3592 0.4669 0.2991 H 0 0 0 0 0 0 -1.5891 0.7062 1.5439 H 0 0 0 0 0 0 -3.4541 2.0917 2.2656 H 0 0 0 0 0 0 -2.4163 5.0449 -0.7290 H 0 0 0 0 0 0 -0.5489 3.6602 -1.4507 H 0 0 0 0 0 0 -4.3536 5.3116 0.5389 H 0 0 0 0 0 0 -6.9790 5.1715 2.3063 H 0 0 0 0 0 0 -5.9352 6.1651 3.3052 H 0 0 0 0 0 0 -6.9619 10.6963 -0.2845 H 0 0 0 0 0 0 -5.9296 9.3081 -0.4104 H 0 0 0 0 0 0 -8.7025 9.5241 -1.7337 H 0 0 0 0 0 0 -7.1550 9.6534 -2.5631 H 0 0 0 0 0 0 -7.6395 8.1229 -1.8420 H 0 0 0 0 0 0 -9.1058 11.0954 0.1740 H 0 0 0 0 0 0 -11.5472 11.1854 0.4473 H 0 0 0 0 0 0 -11.0316 9.5802 -0.0629 H 0 0 0 0 0 0 -11.4845 9.8656 1.6133 H 0 0 0 0 0 0 -8.3923 12.0208 2.3522 H 0 0 0 0 0 0 -9.9773 12.6365 1.8923 H 0 0 0 0 0 0 -9.8403 11.3755 3.1160 H 0 0 0 0 0 0 1 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 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 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 16 1 0 0 0 15 38 1 0 0 0 15 39 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 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC01364189 > -15.2026 > 0.000137801 > 1 > ZINC01364189-411 $$$$ ZINC01364190 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.8851 5.6784 8.3662 C 0 0 0 0 0 0 -4.3409 5.7009 6.9285 C 0 0 0 0 0 0 -4.4560 4.3464 6.2235 C 0 0 0 0 0 0 -5.3468 3.5640 6.5474 O 0 0 0 0 0 0 -3.5518 4.1162 5.2561 N 0 0 0 0 0 0 -3.3838 2.9723 4.4271 C 0 0 0 0 0 0 -3.9218 1.6977 4.7246 C 0 0 0 0 0 0 -3.6960 0.6142 3.8559 C 0 0 0 0 0 0 -2.9241 0.7866 2.6924 C 0 0 0 0 0 0 -2.3608 2.0434 2.3901 C 0 0 0 0 0 0 -2.6028 3.1330 3.2623 C 0 0 0 0 0 0 -1.5989 2.1424 1.1934 N 0 0 0 0 0 0 -0.7273 3.0873 0.7983 C 0 0 0 0 0 0 -0.4324 4.0810 1.4579 O 0 0 0 0 0 0 -0.0685 2.8814 -0.5661 C 0 0 0 0 0 0 -0.3751 1.2474 -1.3270 S 0 0 0 0 0 0 0.5441 1.4541 -2.8205 C 0 0 0 0 0 0 1.1744 2.5793 -3.1624 N 0 0 0 0 0 0 1.7469 2.3276 -4.3857 N 0 0 0 0 0 0 1.4102 1.0713 -4.6873 C 0 0 0 0 0 0 0.6631 0.4679 -3.7353 N 0 0 0 0 0 0 0.1249 -0.8867 -3.6927 C 0 0 0 0 0 0 -1.1872 -1.0098 -4.4800 C 0 0 0 0 0 0 1.8391 0.4025 -5.9653 C 0 0 0 0 0 0 1.3073 1.1512 -7.1968 C 0 0 0 0 0 0 3.3631 0.2208 -6.0185 C 0 0 0 0 0 0 -5.9508 5.4454 8.3812 H 0 0 0 0 0 0 -4.3738 4.9277 8.9701 H 0 0 0 0 0 0 -4.7509 6.6454 8.8504 H 0 0 0 0 0 0 -3.2964 6.0137 6.9466 H 0 0 0 0 0 0 -4.8847 6.4408 6.3407 H 0 0 0 0 0 0 -2.9271 4.8822 5.0615 H 0 0 0 0 0 0 -4.5073 1.5251 5.6154 H 0 0 0 0 0 0 -4.1160 -0.3534 4.0883 H 0 0 0 0 0 0 -2.7625 -0.0598 2.0407 H 0 0 0 0 0 0 -2.2027 4.1104 3.0422 H 0 0 0 0 0 0 -1.6697 1.3671 0.5500 H 0 0 0 0 0 0 1.0065 3.0267 -0.4516 H 0 0 0 0 0 0 -0.4265 3.6643 -1.2357 H 0 0 0 0 0 0 0.8737 -1.5794 -4.0765 H 0 0 0 0 0 0 -0.0352 -1.1783 -2.6547 H 0 0 0 0 0 0 -1.0513 -0.7543 -5.5312 H 0 0 0 0 0 0 -1.5730 -2.0286 -4.4345 H 0 0 0 0 0 0 -1.9534 -0.3487 -4.0729 H 0 0 0 0 0 0 1.4021 -0.5934 -6.0039 H 0 0 0 0 0 0 1.5838 0.6433 -8.1207 H 0 0 0 0 0 0 0.2197 1.2243 -7.1698 H 0 0 0 0 0 0 1.7041 2.1664 -7.2428 H 0 0 0 0 0 0 3.7171 -0.3629 -5.1683 H 0 0 0 0 0 0 3.6703 -0.2957 -6.9279 H 0 0 0 0 0 0 3.8749 1.1838 -5.9925 H 0 0 0 0 0 0 1 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 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 12 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 16 1 0 0 0 15 38 1 0 0 0 15 39 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 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC01364190 > -9.72647 > 6.75694e-05 > 1 > ZINC01364190-412 $$$$ ZINC01364194 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -8.9208 0.7107 -4.9070 C 0 0 0 0 0 0 -9.5328 1.2829 -3.6180 C 0 0 0 0 0 0 -8.4940 1.5230 -2.5190 C 0 0 0 0 0 0 -7.3328 1.7863 -2.8249 O 0 0 0 0 0 0 -8.9523 1.4419 -1.2579 N 0 0 0 0 0 0 -8.2559 1.6107 -0.0269 C 0 0 0 0 0 0 -6.8515 1.4658 0.0877 C 0 0 0 0 0 0 -6.1999 1.6163 1.3293 C 0 0 0 0 0 0 -6.9682 1.9211 2.4756 C 0 0 0 0 0 0 -8.3647 2.0526 2.3755 C 0 0 0 0 0 0 -9.0150 1.8954 1.1345 C 0 0 0 0 0 0 -10.5255 2.0474 1.0697 C 0 0 0 0 0 0 -4.7852 1.4773 1.3373 N 0 0 0 0 0 0 -3.9355 1.2979 2.3636 C 0 0 0 0 0 0 -4.2736 1.2121 3.5415 O 0 0 0 0 0 0 -2.4519 1.1872 2.0091 C 0 0 0 0 0 0 -2.0969 1.1068 0.2176 S 0 0 0 0 0 0 -0.3349 1.0237 0.2778 C 0 0 0 0 0 0 0.3777 1.0065 1.4059 N 0 0 0 0 0 0 1.6934 0.9507 1.0135 N 0 0 0 0 0 0 1.6690 0.9446 -0.3215 C 0 0 0 0 0 0 0.4209 0.9776 -0.8404 N 0 0 0 0 0 0 -0.0105 0.9651 -2.2334 C 0 0 0 0 0 0 0.0418 2.3633 -2.8647 C 0 0 0 0 0 0 2.9214 0.8951 -1.1543 C 0 0 0 0 0 0 3.8245 2.1079 -0.8833 C 0 0 0 0 0 0 3.6701 -0.4319 -0.9618 C 0 0 0 0 0 0 -8.2042 1.4061 -5.3464 H 0 0 0 0 0 0 -8.3967 -0.2261 -4.7133 H 0 0 0 0 0 0 -9.6913 0.5150 -5.6524 H 0 0 0 0 0 0 -10.2994 0.5992 -3.2522 H 0 0 0 0 0 0 -10.0276 2.2300 -3.8347 H 0 0 0 0 0 0 -9.9432 1.2922 -1.1694 H 0 0 0 0 0 0 -6.2541 1.2228 -0.7775 H 0 0 0 0 0 0 -6.5096 2.0627 3.4428 H 0 0 0 0 0 0 -8.9320 2.2798 3.2663 H 0 0 0 0 0 0 -10.9909 1.1111 0.7612 H 0 0 0 0 0 0 -10.9387 2.3203 2.0412 H 0 0 0 0 0 0 -10.8012 2.8294 0.3616 H 0 0 0 0 0 0 -4.3343 1.4658 0.4331 H 0 0 0 0 0 0 -2.0497 0.2971 2.4944 H 0 0 0 0 0 0 -1.9369 2.0462 2.4404 H 0 0 0 0 0 0 0.6092 0.2638 -2.7919 H 0 0 0 0 0 0 -1.0240 0.5680 -2.2934 H 0 0 0 0 0 0 -0.6112 3.0580 -2.3347 H 0 0 0 0 0 0 1.0510 2.7755 -2.8478 H 0 0 0 0 0 0 -0.2860 2.3321 -3.9041 H 0 0 0 0 0 0 2.6459 0.9512 -2.2056 H 0 0 0 0 0 0 3.2936 3.0405 -1.0764 H 0 0 0 0 0 0 4.1566 2.1277 0.1557 H 0 0 0 0 0 0 4.7114 2.0924 -1.5166 H 0 0 0 0 0 0 3.0332 -1.2800 -1.2149 H 0 0 0 0 0 0 4.5579 -0.4825 -1.5920 H 0 0 0 0 0 0 3.9882 -0.5570 0.0742 H 0 0 0 0 0 0 1 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 2 0 0 0 3 5 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 13 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 37 1 0 0 0 12 38 1 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 16 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 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 25 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC01364194 > -13.5813 > 6.2987e-05 > 1 > ZINC01364194-413 $$$$ ZINC01364232 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -6.9423 9.7816 3.8564 C 0 0 0 0 0 0 -7.1162 9.9420 2.3424 C 0 0 0 0 0 0 -8.0937 8.9132 1.7520 C 0 0 0 0 0 0 -8.2573 9.0848 0.3143 N 0 0 0 0 0 0 -9.0613 9.9299 -0.3692 C 0 0 0 0 0 0 -8.9651 9.8033 -1.6947 N 0 0 0 0 0 0 -8.0251 8.8232 -1.9043 N 0 0 0 0 0 0 -7.6347 8.4319 -0.6900 C 0 0 0 0 0 0 -6.4138 7.1919 -0.3913 S 0 0 0 0 0 0 -6.1068 6.6623 -2.1142 C 0 0 0 0 0 0 -5.0775 5.5419 -2.2666 C 0 0 0 0 0 0 -4.9615 4.9862 -3.3555 O 0 0 0 0 0 0 -4.3602 5.2347 -1.1714 N 0 0 0 0 0 0 -3.3417 4.2611 -0.9847 C 0 0 0 0 0 0 -2.6585 3.6193 -2.0445 C 0 0 0 0 0 0 -1.6487 2.6757 -1.7721 C 0 0 0 0 0 0 -1.2951 2.3563 -0.4423 C 0 0 0 0 0 0 -1.9743 3.0068 0.6150 C 0 0 0 0 0 0 -2.9839 3.9510 0.3438 C 0 0 0 0 0 0 -0.2210 1.3506 -0.1931 C 0 0 0 0 0 0 0.3934 0.7726 -1.0912 O 0 0 0 0 0 0 0.0095 1.1391 1.1158 O 0 0 0 0 0 0 1.0040 0.2064 1.5006 C 0 0 0 0 0 0 -9.9892 10.9177 0.2851 C 0 0 0 0 0 0 -9.6557 12.3596 -0.1268 C 0 0 0 0 0 0 -11.4600 10.5693 0.0135 C 0 0 0 0 0 0 -7.8893 9.9140 4.3807 H 0 0 0 0 0 0 -6.5547 8.7937 4.1077 H 0 0 0 0 0 0 -6.2418 10.5203 4.2475 H 0 0 0 0 0 0 -6.1438 9.8424 1.8574 H 0 0 0 0 0 0 -7.4624 10.9537 2.1270 H 0 0 0 0 0 0 -9.0707 8.9812 2.2303 H 0 0 0 0 0 0 -7.7421 7.9011 1.9536 H 0 0 0 0 0 0 -5.7652 7.5165 -2.6998 H 0 0 0 0 0 0 -7.0451 6.3266 -2.5577 H 0 0 0 0 0 0 -4.6365 5.7570 -0.3530 H 0 0 0 0 0 0 -2.8842 3.8366 -3.0777 H 0 0 0 0 0 0 -1.1422 2.1960 -2.5982 H 0 0 0 0 0 0 -1.7294 2.7898 1.6446 H 0 0 0 0 0 0 -3.4853 4.4314 1.1713 H 0 0 0 0 0 0 1.0641 0.1536 2.5874 H 0 0 0 0 0 0 0.7692 -0.7896 1.1228 H 0 0 0 0 0 0 1.9821 0.5017 1.1184 H 0 0 0 0 0 0 -9.8485 10.8710 1.3632 H 0 0 0 0 0 0 -9.7781 12.5009 -1.2016 H 0 0 0 0 0 0 -10.3016 13.0769 0.3793 H 0 0 0 0 0 0 -8.6235 12.6078 0.1219 H 0 0 0 0 0 0 -11.6814 10.6042 -1.0542 H 0 0 0 0 0 0 -11.6950 9.5644 0.3654 H 0 0 0 0 0 0 -12.1325 11.2640 0.5166 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 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 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 22 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 25 1 0 0 0 24 26 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01364232 > -8.45368 > 8.49587e-05 > 1 > ZINC01364232-414 $$$$ ZINC01364233 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -6.7280 -0.5315 -3.4777 C 0 0 0 0 0 0 -6.4963 -0.4823 -1.9638 C 0 0 0 0 0 0 -6.7717 0.9097 -1.3730 C 0 0 0 0 0 0 -6.5583 0.9380 0.0681 N 0 0 0 0 0 0 -7.3893 0.5787 1.0721 C 0 0 0 0 0 0 -6.8656 0.7550 2.2874 N 0 0 0 0 0 0 -5.5998 1.2460 2.0758 N 0 0 0 0 0 0 -5.4626 1.3315 0.7515 C 0 0 0 0 0 0 -4.0016 1.9004 -0.0598 S 0 0 0 0 0 0 -2.8792 1.9735 1.3812 C 0 0 0 0 0 0 -1.4445 2.3862 1.0523 C 0 0 0 0 0 0 -0.5650 2.2039 1.8896 O 0 0 0 0 0 0 -1.2388 2.9236 -0.1628 N 0 0 0 0 0 0 -0.0373 3.3987 -0.7523 C 0 0 0 0 0 0 0.0023 3.4821 -2.1593 C 0 0 0 0 0 0 1.1527 3.9606 -2.8122 C 0 0 0 0 0 0 2.2711 4.3703 -2.0626 C 0 0 0 0 0 0 2.2462 4.3100 -0.6486 C 0 0 0 0 0 0 1.0854 3.8252 -0.0031 C 0 0 0 0 0 0 3.4083 4.7477 0.1778 C 0 0 0 0 0 0 3.4096 4.7524 1.4095 O 0 0 0 0 0 0 4.4613 5.1427 -0.5622 O 0 0 0 0 0 0 5.6390 5.5818 0.0913 C 0 0 0 0 0 0 -8.7784 0.0404 0.8588 C 0 0 0 0 0 0 -8.9333 -1.3665 1.4559 C 0 0 0 0 0 0 -9.8430 1.0103 1.3920 C 0 0 0 0 0 0 -6.5217 -1.5279 -3.8701 H 0 0 0 0 0 0 -7.7598 -0.2841 -3.7294 H 0 0 0 0 0 0 -6.0773 0.1703 -4.0005 H 0 0 0 0 0 0 -5.4667 -0.7731 -1.7492 H 0 0 0 0 0 0 -7.1305 -1.2264 -1.4801 H 0 0 0 0 0 0 -7.7908 1.2317 -1.5867 H 0 0 0 0 0 0 -6.1279 1.6525 -1.8444 H 0 0 0 0 0 0 -2.8512 0.9947 1.8619 H 0 0 0 0 0 0 -3.2749 2.6773 2.1142 H 0 0 0 0 0 0 -2.0591 2.9187 -0.7508 H 0 0 0 0 0 0 -0.8464 3.1716 -2.7511 H 0 0 0 0 0 0 1.1780 4.0140 -3.8909 H 0 0 0 0 0 0 3.1432 4.7352 -2.5864 H 0 0 0 0 0 0 1.0695 3.7930 1.0772 H 0 0 0 0 0 0 5.4342 6.4504 0.7187 H 0 0 0 0 0 0 6.0535 4.7906 0.7175 H 0 0 0 0 0 0 6.3909 5.8629 -0.6457 H 0 0 0 0 0 0 -8.9544 -0.0638 -0.2101 H 0 0 0 0 0 0 -9.9268 -1.7720 1.2649 H 0 0 0 0 0 0 -8.2046 -2.0550 1.0270 H 0 0 0 0 0 0 -8.7794 -1.3556 2.5358 H 0 0 0 0 0 0 -9.7563 1.9867 0.9146 H 0 0 0 0 0 0 -10.8499 0.6368 1.2057 H 0 0 0 0 0 0 -9.7356 1.1590 2.4674 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 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 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 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 2 0 0 0 20 22 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 25 1 0 0 0 24 26 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC01364233 > -12.2345 > 9.34911e-05 > 1 > ZINC01364233-415 $$$$ ZINC01364236 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -6.8994 9.2076 3.9341 C 0 0 0 0 0 0 -7.0620 9.5592 2.4515 C 0 0 0 0 0 0 -8.0503 8.6272 1.7325 C 0 0 0 0 0 0 -8.2029 8.9802 0.3271 N 0 0 0 0 0 0 -8.9907 9.9162 -0.2483 C 0 0 0 0 0 0 -8.8883 9.9554 -1.5789 N 0 0 0 0 0 0 -7.9610 8.9956 -1.9058 N 0 0 0 0 0 0 -7.5835 8.4493 -0.7486 C 0 0 0 0 0 0 -6.3820 7.1638 -0.6028 S 0 0 0 0 0 0 -6.0720 6.8502 -2.3772 C 0 0 0 0 0 0 -5.0577 5.7427 -2.6647 C 0 0 0 0 0 0 -4.9430 5.3264 -3.8143 O 0 0 0 0 0 0 -4.3514 5.2901 -1.6137 N 0 0 0 0 0 0 -3.3478 4.2859 -1.5464 C 0 0 0 0 0 0 -2.6674 3.7720 -2.6755 C 0 0 0 0 0 0 -1.6725 2.7870 -2.5194 C 0 0 0 0 0 0 -1.3314 2.2985 -1.2386 C 0 0 0 0 0 0 -2.0076 2.8213 -0.1109 C 0 0 0 0 0 0 -3.0023 3.8067 -0.2657 C 0 0 0 0 0 0 -0.2731 1.2540 -1.1124 C 0 0 0 0 0 0 0.3387 0.7838 -2.0730 O 0 0 0 0 0 0 -0.0544 0.8775 0.1629 O 0 0 0 0 0 0 0.9236 -0.1101 0.4382 C 0 0 0 0 0 0 0.9779 -0.3580 1.9482 C 0 0 0 0 0 0 -9.9085 10.8276 0.5209 C 0 0 0 0 0 0 -9.5523 12.3047 0.2947 C 0 0 0 0 0 0 -11.3824 10.5377 0.2015 C 0 0 0 0 0 0 -6.1909 9.8809 4.4178 H 0 0 0 0 0 0 -7.8476 9.2871 4.4669 H 0 0 0 0 0 0 -6.5274 8.1904 4.0610 H 0 0 0 0 0 0 -6.0882 9.5069 1.9619 H 0 0 0 0 0 0 -7.3925 10.5950 2.3634 H 0 0 0 0 0 0 -9.0291 8.6491 2.2115 H 0 0 0 0 0 0 -7.7143 7.5927 1.8069 H 0 0 0 0 0 0 -5.7149 7.7660 -2.8495 H 0 0 0 0 0 0 -7.0123 6.5866 -2.8633 H 0 0 0 0 0 0 -4.6252 5.7097 -0.7374 H 0 0 0 0 0 0 -2.8840 4.1202 -3.6742 H 0 0 0 0 0 0 -1.1678 2.4071 -3.3969 H 0 0 0 0 0 0 -1.7717 2.4733 0.8844 H 0 0 0 0 0 0 -3.5017 4.1870 0.6134 H 0 0 0 0 0 0 0.6750 -1.0339 -0.0865 H 0 0 0 0 0 0 1.8977 0.2218 0.0756 H 0 0 0 0 0 0 1.2403 0.5535 2.4857 H 0 0 0 0 0 0 0.0148 -0.7052 2.3230 H 0 0 0 0 0 0 1.7236 -1.1154 2.1897 H 0 0 0 0 0 0 -9.7750 10.6440 1.5852 H 0 0 0 0 0 0 -9.6662 12.5816 -0.7544 H 0 0 0 0 0 0 -10.1911 12.9624 0.8841 H 0 0 0 0 0 0 -8.5181 12.5045 0.5769 H 0 0 0 0 0 0 -11.6337 9.5002 0.4235 H 0 0 0 0 0 0 -12.0481 11.1736 0.7851 H 0 0 0 0 0 0 -11.5969 10.7096 -0.8542 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 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 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 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 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 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC01364236 > -7.37172 > 0.00011649 > 1 > ZINC01364236-416 $$$$ ZINC01364237 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -6.6171 10.3118 -2.5254 C 0 0 0 0 0 0 -7.3776 9.5906 -1.4075 C 0 0 0 0 0 0 -6.7892 9.8790 -0.0171 C 0 0 0 0 0 0 -7.5283 9.1951 1.0361 N 0 0 0 0 0 0 -8.6643 9.5602 1.6717 C 0 0 0 0 0 0 -9.0558 8.6910 2.6065 N 0 0 0 0 0 0 -8.1297 7.6764 2.5777 N 0 0 0 0 0 0 -7.2505 8.0169 1.6337 C 0 0 0 0 0 0 -5.8540 7.0375 1.1780 S 0 0 0 0 0 0 -6.0552 5.6659 2.3700 C 0 0 0 0 0 0 -4.9889 4.5738 2.2771 C 0 0 0 0 0 0 -4.9519 3.7038 3.1434 O 0 0 0 0 0 0 -4.1438 4.6476 1.2338 N 0 0 0 0 0 0 -3.0614 3.8023 0.8693 C 0 0 0 0 0 0 -2.1530 4.2965 -0.0890 C 0 0 0 0 0 0 -1.0616 3.5163 -0.5153 C 0 0 0 0 0 0 -0.8668 2.2141 0.0028 C 0 0 0 0 0 0 -1.7755 1.7204 0.9616 C 0 0 0 0 0 0 -2.8669 2.5006 1.3881 C 0 0 0 0 0 0 0.2173 1.3688 -0.3615 N 0 0 0 0 0 0 1.0443 1.4470 -1.4184 C 0 0 0 0 0 0 0.9839 2.2995 -2.2999 O 0 0 0 0 0 0 2.1137 0.3665 -1.5028 C 0 0 0 0 0 0 -9.4219 10.8259 1.3739 C 0 0 0 0 0 0 -10.8579 10.5269 0.9175 C 0 0 0 0 0 0 -9.3888 11.7924 2.5669 C 0 0 0 0 0 0 -6.6472 11.3937 -2.3918 H 0 0 0 0 0 0 -5.5706 10.0060 -2.5531 H 0 0 0 0 0 0 -7.0524 10.0866 -3.4996 H 0 0 0 0 0 0 -7.3585 8.5161 -1.5967 H 0 0 0 0 0 0 -8.4267 9.8874 -1.4390 H 0 0 0 0 0 0 -6.7829 10.9487 0.1917 H 0 0 0 0 0 0 -5.7443 9.5701 0.0208 H 0 0 0 0 0 0 -7.0299 5.1996 2.2225 H 0 0 0 0 0 0 -6.0444 6.0683 3.3838 H 0 0 0 0 0 0 -4.2887 5.4640 0.6573 H 0 0 0 0 0 0 -2.2774 5.2856 -0.5045 H 0 0 0 0 0 0 -0.3832 3.9445 -1.2376 H 0 0 0 0 0 0 -1.6530 0.7314 1.3779 H 0 0 0 0 0 0 -3.5451 2.0733 2.1109 H 0 0 0 0 0 0 0.3632 0.5731 0.2379 H 0 0 0 0 0 0 1.6568 -0.6186 -1.5958 H 0 0 0 0 0 0 2.7485 0.5293 -2.3745 H 0 0 0 0 0 0 2.7466 0.3821 -0.6156 H 0 0 0 0 0 0 -8.9403 11.3361 0.5420 H 0 0 0 0 0 0 -11.4224 10.0176 1.6999 H 0 0 0 0 0 0 -11.3926 11.4419 0.6627 H 0 0 0 0 0 0 -10.8617 9.8831 0.0374 H 0 0 0 0 0 0 -8.3629 12.0407 2.8402 H 0 0 0 0 0 0 -9.9072 12.7236 2.3386 H 0 0 0 0 0 0 -9.8653 11.3512 3.4435 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 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 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 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC01364237 > -18.8393 > 0.000101667 > 1 > ZINC01364237-417 $$$$ ZINC01364258 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -6.5256 10.3413 -2.4875 C 0 0 0 0 0 0 -7.3181 9.6179 -1.3936 C 0 0 0 0 0 0 -6.7488 9.8751 0.0107 C 0 0 0 0 0 0 -7.5182 9.1895 1.0409 N 0 0 0 0 0 0 -8.6583 9.5659 1.6624 C 0 0 0 0 0 0 -9.0815 8.6905 2.5774 N 0 0 0 0 0 0 -8.1735 7.6596 2.5491 N 0 0 0 0 0 0 -7.2721 7.9977 1.6253 C 0 0 0 0 0 0 -5.8858 6.9998 1.1789 S 0 0 0 0 0 0 -6.1341 5.6132 2.3445 C 0 0 0 0 0 0 -5.0870 4.5026 2.2523 C 0 0 0 0 0 0 -5.0821 3.6179 3.1044 O 0 0 0 0 0 0 -4.2217 4.5774 1.2257 N 0 0 0 0 0 0 -3.1491 3.7173 0.8668 C 0 0 0 0 0 0 -2.2123 4.2106 -0.0643 C 0 0 0 0 0 0 -1.1283 3.4165 -0.4837 C 0 0 0 0 0 0 -0.9700 2.1012 0.0134 C 0 0 0 0 0 0 -1.9069 1.6086 0.9453 C 0 0 0 0 0 0 -2.9908 2.4028 1.3650 C 0 0 0 0 0 0 0.1047 1.2416 -0.3449 N 0 0 0 0 0 0 0.9445 1.3131 -1.3922 C 0 0 0 0 0 0 0.9038 2.1798 -2.2625 O 0 0 0 0 0 0 2.0019 0.2080 -1.4708 C 0 0 0 0 0 0 2.4295 -0.1121 -2.9124 C 0 0 0 0 0 0 -9.3877 10.8495 1.3707 C 0 0 0 0 0 0 -10.8207 10.5835 0.8855 C 0 0 0 0 0 0 -9.3577 11.7976 2.5784 C 0 0 0 0 0 0 -6.5384 11.4215 -2.3384 H 0 0 0 0 0 0 -5.4844 10.0169 -2.5020 H 0 0 0 0 0 0 -6.9479 10.1384 -3.4722 H 0 0 0 0 0 0 -7.3151 8.5460 -1.5985 H 0 0 0 0 0 0 -8.3611 9.9342 -1.4386 H 0 0 0 0 0 0 -6.7268 10.9414 0.2355 H 0 0 0 0 0 0 -5.7105 9.5467 0.0617 H 0 0 0 0 0 0 -7.1146 5.1681 2.1722 H 0 0 0 0 0 0 -6.1338 5.9989 3.3648 H 0 0 0 0 0 0 -4.3404 5.4059 0.6607 H 0 0 0 0 0 0 -2.3087 5.2095 -0.4636 H 0 0 0 0 0 0 -0.4270 3.8438 -1.1843 H 0 0 0 0 0 0 -1.8123 0.6099 1.3453 H 0 0 0 0 0 0 -3.6916 1.9762 2.0663 H 0 0 0 0 0 0 0.2292 0.4374 0.2478 H 0 0 0 0 0 0 2.8698 0.5233 -0.8912 H 0 0 0 0 0 0 1.6190 -0.6989 -1.0020 H 0 0 0 0 0 0 2.8928 0.7535 -3.3882 H 0 0 0 0 0 0 3.1520 -0.9276 -2.9343 H 0 0 0 0 0 0 1.5742 -0.4060 -3.5220 H 0 0 0 0 0 0 -8.8827 11.3630 0.5548 H 0 0 0 0 0 0 -11.3343 11.5117 0.6354 H 0 0 0 0 0 0 -10.8209 9.9529 -0.0040 H 0 0 0 0 0 0 -11.4077 10.0732 1.6505 H 0 0 0 0 0 0 -8.3324 12.0232 2.8728 H 0 0 0 0 0 0 -9.8552 12.7414 2.3552 H 0 0 0 0 0 0 -9.8572 11.3525 3.4401 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 25 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 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 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 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC01364258 > -16.6144 > 7.84319e-05 > 1 > ZINC01364258-418 $$$$ ZINC01364259 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -2.7938 -0.6156 -3.1045 C 0 0 0 0 0 0 -1.7725 0.4812 -3.4241 C 0 0 0 0 0 0 -0.3359 0.0672 -3.0677 C 0 0 0 0 0 0 0.6246 1.1153 -3.3873 N 0 0 0 0 0 0 1.2243 1.4084 -4.5631 C 0 0 0 0 0 0 2.0718 2.4373 -4.4878 N 0 0 0 0 0 0 2.0180 2.8648 -3.1832 N 0 0 0 0 0 0 1.1480 2.0573 -2.5742 C 0 0 0 0 0 0 0.6975 2.1868 -0.8716 S 0 0 0 0 0 0 1.6608 3.6765 -0.4273 C 0 0 0 0 0 0 1.4942 4.1415 1.0198 C 0 0 0 0 0 0 2.1963 5.0596 1.4347 O 0 0 0 0 0 0 0.5789 3.4905 1.7591 N 0 0 0 0 0 0 0.1956 3.6899 3.1139 C 0 0 0 0 0 0 0.4084 4.9006 3.8137 C 0 0 0 0 0 0 -0.0169 5.0294 5.1487 C 0 0 0 0 0 0 -0.6653 3.9611 5.7951 C 0 0 0 0 0 0 -0.9047 2.7506 5.1032 C 0 0 0 0 0 0 -0.4650 2.6263 3.7668 C 0 0 0 0 0 0 -1.5336 1.6203 5.6965 N 0 0 0 0 0 0 -2.3545 1.5705 6.7597 C 0 0 0 0 0 0 -2.7346 2.5461 7.4003 O 0 0 0 0 0 0 -2.8483 0.1848 7.1522 C 0 0 0 0 0 0 0.9799 0.6519 -5.8409 C 0 0 0 0 0 0 0.4287 1.5714 -6.9412 C 0 0 0 0 0 0 2.2399 -0.0977 -6.2978 C 0 0 0 0 0 0 -2.5841 -1.5280 -3.6636 H 0 0 0 0 0 0 -2.7889 -0.8638 -2.0426 H 0 0 0 0 0 0 -3.8032 -0.2939 -3.3635 H 0 0 0 0 0 0 -2.0378 1.3882 -2.8784 H 0 0 0 0 0 0 -1.8376 0.7329 -4.4835 H 0 0 0 0 0 0 -0.0503 -0.8461 -3.5896 H 0 0 0 0 0 0 -0.2650 -0.1710 -2.0063 H 0 0 0 0 0 0 2.7199 3.4852 -0.6043 H 0 0 0 0 0 0 1.3724 4.5004 -1.0812 H 0 0 0 0 0 0 0.1456 2.7192 1.2729 H 0 0 0 0 0 0 0.8912 5.7461 3.3463 H 0 0 0 0 0 0 0.1554 5.9537 5.6803 H 0 0 0 0 0 0 -0.9658 4.0917 6.8245 H 0 0 0 0 0 0 -0.6367 1.7030 3.2340 H 0 0 0 0 0 0 -1.3768 0.7403 5.2338 H 0 0 0 0 0 0 -2.0088 -0.4742 7.3733 H 0 0 0 0 0 0 -3.4748 0.2449 8.0428 H 0 0 0 0 0 0 -3.4418 -0.2525 6.3495 H 0 0 0 0 0 0 0.2134 -0.0998 -5.6631 H 0 0 0 0 0 0 1.1416 2.3583 -7.1913 H 0 0 0 0 0 0 0.2133 1.0148 -7.8532 H 0 0 0 0 0 0 -0.4947 2.0543 -6.6202 H 0 0 0 0 0 0 3.0561 0.5958 -6.5057 H 0 0 0 0 0 0 2.5840 -0.7893 -5.5284 H 0 0 0 0 0 0 2.0529 -0.6739 -7.2040 H 0 0 0 0 0 0 1 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 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 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 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 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 21 22 2 0 0 0 21 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC01364259 > -11.4551 > 8.43184e-05 > 1 > ZINC01364259-419 $$$$ ZINC01364680 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.4916 2.1608 2.6260 C 0 0 0 0 0 0 -1.3149 3.6332 2.2312 C 0 0 0 0 0 0 -0.5147 3.7804 1.0228 N 0 0 0 0 0 0 -0.9095 3.7859 -0.2671 C 0 0 0 0 0 0 0.0914 3.9197 -1.1380 N 0 0 0 0 0 0 1.2279 4.0316 -0.3709 N 0 0 0 0 0 0 0.8196 3.9389 0.8969 C 0 0 0 0 0 0 1.8916 4.0036 2.2975 S 0 0 0 0 0 0 3.5013 4.0218 1.4307 C 0 0 0 0 0 0 4.7245 4.0384 2.3482 C 0 0 0 0 0 0 5.8378 3.8763 1.8557 O 0 0 0 0 0 0 4.4883 4.2283 3.6584 N 0 0 0 0 0 0 5.3899 4.2937 4.7552 C 0 0 0 0 0 0 6.7890 4.4578 4.6207 C 0 0 0 0 0 0 7.6122 4.5271 5.7620 C 0 0 0 0 0 0 7.0561 4.4400 7.0602 C 0 0 0 0 0 0 5.6581 4.2853 7.1892 C 0 0 0 0 0 0 4.8342 4.2159 6.0490 C 0 0 0 0 0 0 7.9011 4.5089 8.2881 C 0 0 0 0 0 0 7.4460 4.4399 9.4314 O 0 0 0 0 0 0 9.2126 4.6548 8.0182 O 0 0 0 0 0 0 10.1395 4.7337 9.0867 C 0 0 0 0 0 0 11.5515 4.8947 8.5168 C 0 0 0 0 0 0 -2.3359 3.6027 -0.6776 C 0 0 0 0 0 0 -2.9246 4.3961 -1.8237 C 0 0 0 0 0 0 -3.3693 4.6762 -0.4119 C 0 0 0 0 0 0 -2.0909 2.0711 3.5325 H 0 0 0 0 0 0 -0.5289 1.6855 2.8188 H 0 0 0 0 0 0 -1.9927 1.5944 1.8405 H 0 0 0 0 0 0 -2.2863 4.1012 2.0756 H 0 0 0 0 0 0 -0.8414 4.1877 3.0419 H 0 0 0 0 0 0 3.5706 3.1437 0.7873 H 0 0 0 0 0 0 3.5526 4.8968 0.7820 H 0 0 0 0 0 0 3.5058 4.2879 3.8827 H 0 0 0 0 0 0 7.2586 4.5397 3.6522 H 0 0 0 0 0 0 8.6765 4.6499 5.6225 H 0 0 0 0 0 0 5.2099 4.2186 8.1709 H 0 0 0 0 0 0 3.7687 4.0969 6.1817 H 0 0 0 0 0 0 9.8934 5.5808 9.7289 H 0 0 0 0 0 0 10.0800 3.8308 9.6963 H 0 0 0 0 0 0 12.2880 4.9582 9.3178 H 0 0 0 0 0 0 11.8173 4.0478 7.8839 H 0 0 0 0 0 0 11.6306 5.8014 7.9165 H 0 0 0 0 0 0 -2.6341 2.5611 -0.5763 H 0 0 0 0 0 0 -2.2834 5.1314 -2.3070 H 0 0 0 0 0 0 -3.6202 3.8807 -2.4826 H 0 0 0 0 0 0 -4.3672 4.3525 -0.1237 H 0 0 0 0 0 0 -3.0293 5.6051 0.0423 H 0 0 0 0 0 0 1 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 24 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 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 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 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 26 1 0 0 0 24 25 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 > ZINC01364680 > 0.485955 > 8.55534e-05 > 1 > ZINC01364680-420 $$$$ ZINC01366447 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 4.9922 9.0329 3.0130 C 0 0 0 0 0 0 3.7990 8.5862 3.8391 C 0 0 0 0 0 0 3.5864 9.1556 5.1123 C 0 0 0 0 0 0 2.4885 8.7586 5.8995 C 0 0 0 0 0 0 1.5868 7.7840 5.4256 C 0 0 0 0 0 0 1.7987 7.2122 4.1511 C 0 0 0 0 0 0 2.8955 7.6093 3.3578 C 0 0 0 0 0 0 3.0250 6.9579 2.0477 C 0 0 0 0 0 0 2.1618 6.0134 1.6125 C 0 0 0 0 0 0 1.0300 5.5989 2.4597 C 0 0 0 0 0 0 0.2201 4.7243 2.1636 O 0 0 0 0 0 0 0.9165 6.2262 3.6441 N 0 0 0 0 0 0 0.1404 5.9477 4.2197 H 0 0 0 0 0 0 2.3235 5.3837 0.2296 C 0 0 0 0 0 0 2.4659 3.9169 0.2578 N 0 0 0 0 0 0 3.6288 3.4194 1.0189 C 0 0 0 0 0 0 4.7852 2.9902 0.0978 C 0 0 0 0 0 0 5.5745 4.1192 -0.2172 O 0 0 0 0 0 0 1.6840 3.1322 -0.5285 C 0 0 0 0 0 0 0.9861 3.5726 -1.4424 O 0 0 0 0 0 0 1.6795 1.6509 -0.2721 C 0 0 0 0 0 0 1.9959 0.7559 -1.3131 C 0 0 0 0 0 0 1.9778 -0.6337 -1.0859 C 0 0 0 0 0 0 1.6249 -1.1623 0.1785 C 0 0 0 0 0 0 1.2761 -0.2550 1.2094 C 0 0 0 0 0 0 1.2941 1.1350 0.9830 C 0 0 0 0 0 0 1.6147 -2.6878 0.3852 C 0 0 0 0 0 0 3.0205 -3.2555 0.1061 C 0 0 0 0 0 0 1.2203 -3.0981 1.8207 C 0 0 0 0 0 0 0.6013 -3.3310 -0.5817 C 0 0 0 0 0 0 0.4084 7.3651 6.2862 C 0 0 0 0 0 0 4.6603 9.4735 2.0725 H 0 0 0 0 0 0 5.5870 9.7788 3.5406 H 0 0 0 0 0 0 5.6403 8.1847 2.7905 H 0 0 0 0 0 0 4.2661 9.9036 5.4947 H 0 0 0 0 0 0 2.3451 9.2088 6.8712 H 0 0 0 0 0 0 3.8453 7.2561 1.4137 H 0 0 0 0 0 0 3.1968 5.7978 -0.2755 H 0 0 0 0 0 0 1.4619 5.7024 -0.3599 H 0 0 0 0 0 0 3.9929 4.1559 1.7349 H 0 0 0 0 0 0 3.3329 2.5765 1.6402 H 0 0 0 0 0 0 5.4197 2.2737 0.6216 H 0 0 0 0 0 0 4.4403 2.4963 -0.8115 H 0 0 0 0 0 0 6.2714 3.8537 -0.7997 H 0 0 0 0 0 0 2.2521 1.1392 -2.2908 H 0 0 0 0 0 0 2.2304 -1.2945 -1.9015 H 0 0 0 0 0 0 0.9788 -0.5975 2.1881 H 0 0 0 0 0 0 1.0043 1.8120 1.7755 H 0 0 0 0 0 0 3.7637 -2.8025 0.7632 H 0 0 0 0 0 0 3.0543 -4.3335 0.2668 H 0 0 0 0 0 0 3.3407 -3.0764 -0.9201 H 0 0 0 0 0 0 0.2151 -2.7594 2.0746 H 0 0 0 0 0 0 1.2278 -4.1822 1.9389 H 0 0 0 0 0 0 1.9122 -2.6929 2.5601 H 0 0 0 0 0 0 0.8573 -3.1513 -1.6257 H 0 0 0 0 0 0 0.5502 -4.4117 -0.4465 H 0 0 0 0 0 0 -0.4010 -2.9323 -0.4203 H 0 0 0 0 0 0 0.4608 6.2995 6.5111 H 0 0 0 0 0 0 0.3943 7.9069 7.2323 H 0 0 0 0 0 0 -0.5306 7.5679 5.7704 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 31 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 37 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 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 19 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 44 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 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 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC01366447 > 17.2797 > 8.60498e-05 > 1 > ZINC01366447-421 $$$$ ZINC01368352 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.6424 2.4443 1.5755 C 0 0 0 0 0 0 0.3511 1.6238 0.7947 C 0 0 0 0 0 0 1.0189 2.1384 -0.2891 C 0 0 0 0 0 0 2.0409 0.9499 -1.0346 S 0 0 0 0 0 0 1.5875 -0.2778 0.1290 C 0 0 0 0 0 0 0.7068 0.2489 1.0578 C 0 0 0 0 0 0 0.1695 -0.5747 2.1906 C 0 0 0 0 0 0 -0.0782 -1.7733 2.0993 O 0 0 0 0 0 0 0.0691 0.0489 3.3579 N 0 0 0 0 0 0 2.0313 -1.5657 0.0840 N 0 0 0 0 0 0 3.0753 -2.0881 -0.5818 C 0 0 0 0 0 0 3.8757 -1.4310 -1.2439 O 0 0 0 0 0 0 3.2377 -3.6105 -0.4868 C 0 0 0 0 0 0 4.6177 -4.0158 -0.1524 N 0 0 0 0 0 0 5.5575 -4.0425 -1.3014 C 0 0 0 0 0 0 5.8740 -5.4699 -1.8041 C 0 0 0 0 0 0 6.7466 -5.4223 -3.0697 C 0 0 0 0 0 0 8.0321 -4.6119 -2.8299 C 0 0 0 0 0 0 7.7163 -3.1917 -2.3298 C 0 0 0 0 0 0 6.8492 -3.2277 -1.0606 C 0 0 0 0 0 0 4.9552 -4.5142 1.0706 C 0 0 0 0 0 0 6.0141 -5.1076 1.2784 O 0 0 0 0 0 0 4.0247 -4.3749 2.2225 C 0 0 0 0 0 0 3.8427 -5.2071 3.2945 C 0 0 0 0 0 0 2.8638 -4.6011 4.1301 C 0 0 0 0 0 0 2.5312 -3.4256 3.5216 C 0 0 0 0 0 0 3.2389 -3.2651 2.3702 O 0 0 0 0 0 0 0.9426 3.5178 -0.8587 C 0 0 0 0 0 0 -0.1763 2.9131 2.4419 H 0 0 0 0 0 0 -1.0735 3.2417 0.9700 H 0 0 0 0 0 0 -1.4813 1.8413 1.9236 H 0 0 0 0 0 0 0.3517 1.0129 3.4232 H 0 0 0 0 0 0 -0.2654 -0.4672 4.1547 H 0 0 0 0 0 0 1.5090 -2.2110 0.6634 H 0 0 0 0 0 0 2.4894 -4.0491 0.1732 H 0 0 0 0 0 0 2.9835 -4.0175 -1.4659 H 0 0 0 0 0 0 5.0645 -3.5451 -2.1379 H 0 0 0 0 0 0 6.3970 -6.0446 -1.0394 H 0 0 0 0 0 0 4.9493 -6.0074 -2.0164 H 0 0 0 0 0 0 6.1811 -4.9766 -3.8892 H 0 0 0 0 0 0 6.9992 -6.4353 -3.3846 H 0 0 0 0 0 0 8.6165 -4.5604 -3.7493 H 0 0 0 0 0 0 8.6560 -5.1256 -2.0969 H 0 0 0 0 0 0 7.1974 -2.6334 -3.1104 H 0 0 0 0 0 0 8.6424 -2.6518 -2.1301 H 0 0 0 0 0 0 6.5958 -2.2092 -0.7622 H 0 0 0 0 0 0 7.4350 -3.6529 -0.2456 H 0 0 0 0 0 0 4.3618 -6.1427 3.4471 H 0 0 0 0 0 0 2.4618 -4.9738 5.0612 H 0 0 0 0 0 0 1.8486 -2.6235 3.7619 H 0 0 0 0 0 0 1.0850 4.2698 -0.0827 H 0 0 0 0 0 0 1.7122 3.6739 -1.6154 H 0 0 0 0 0 0 -0.0256 3.6899 -1.3290 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 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 10 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 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 14 1 0 0 0 13 35 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 20 1 0 0 0 15 16 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 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 27 1 0 0 0 23 24 2 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 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC01368352 > 4.30026 > 8.26674e-05 > 1 > ZINC01368352-422 $$$$ ZINC01384325 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -4.7691 4.3285 11.4659 C 0 0 0 0 0 0 -5.8105 3.8232 10.4479 C 0 0 0 0 0 0 -6.6766 5.0298 10.0253 C 0 0 0 0 0 0 -6.7369 2.7971 11.1297 C 0 0 0 0 0 0 -5.0897 3.1566 9.2619 C 0 0 0 0 0 0 -4.2538 2.0395 9.4951 C 0 0 0 0 0 0 -3.5797 1.4027 8.4356 C 0 0 0 0 0 0 -3.7153 1.8748 7.1145 C 0 0 0 0 0 0 -4.5628 2.9784 6.8681 C 0 0 0 0 0 0 -5.2374 3.6137 7.9294 C 0 0 0 0 0 0 -2.9970 1.1777 5.9954 C 0 0 0 0 0 0 -2.8060 -0.0355 6.0327 O 0 0 0 0 0 0 -2.5494 1.9933 5.0280 N 0 0 0 0 0 0 -1.8633 1.6656 3.8257 C 0 0 0 0 0 0 -1.2106 0.4346 3.5891 C 0 0 0 0 0 0 -0.5588 0.2426 2.3593 C 0 0 0 0 0 0 -0.5634 1.2811 1.4019 C 0 0 0 0 0 0 -1.1856 2.4607 1.6335 N 0 0 0 0 0 0 -1.8077 2.6402 2.8132 C 0 0 0 0 0 0 0.1139 1.1437 0.0338 C 0 0 0 0 0 0 -0.4141 -0.0671 -0.7646 C 0 0 0 0 0 0 0.2535 -1.0819 -0.9898 O 0 0 0 0 0 0 -1.6840 0.1057 -1.1770 O 0 0 0 0 0 0 -2.3230 -0.9306 -1.9016 C 0 0 0 0 0 0 1.6560 1.1534 0.0903 C 0 0 0 0 0 0 2.2939 0.9520 1.1277 O 0 0 0 0 0 0 2.2198 1.4312 -1.1030 O 0 0 0 0 0 0 3.6325 1.4579 -1.2067 C 0 0 0 0 0 0 -4.0849 5.0423 11.0057 H 0 0 0 0 0 0 -5.2456 4.8282 12.3099 H 0 0 0 0 0 0 -4.1661 3.5179 11.8749 H 0 0 0 0 0 0 -7.4621 4.7375 9.3275 H 0 0 0 0 0 0 -7.1705 5.4828 10.8856 H 0 0 0 0 0 0 -6.0777 5.8110 9.5558 H 0 0 0 0 0 0 -6.1852 1.9459 11.5286 H 0 0 0 0 0 0 -7.2822 3.2425 11.9623 H 0 0 0 0 0 0 -7.4734 2.4060 10.4267 H 0 0 0 0 0 0 -4.1237 1.6546 10.4954 H 0 0 0 0 0 0 -2.9520 0.5456 8.6378 H 0 0 0 0 0 0 -4.7183 3.3406 5.8625 H 0 0 0 0 0 0 -5.8728 4.4517 7.6891 H 0 0 0 0 0 0 -2.7813 2.9645 5.1615 H 0 0 0 0 0 0 -1.1799 -0.3591 4.3190 H 0 0 0 0 0 0 -0.0449 -0.6883 2.1634 H 0 0 0 0 0 0 -2.2846 3.5999 2.9500 H 0 0 0 0 0 0 -0.1646 2.0251 -0.5434 H 0 0 0 0 0 0 -1.7873 -1.1455 -2.8272 H 0 0 0 0 0 0 -2.3734 -1.8447 -1.3085 H 0 0 0 0 0 0 -3.3401 -0.6335 -2.1569 H 0 0 0 0 0 0 3.9266 1.6913 -2.2298 H 0 0 0 0 0 0 4.0565 2.2167 -0.5476 H 0 0 0 0 0 0 4.0588 0.4895 -0.9415 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 13 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 20 1 0 0 0 18 19 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01384325 > 8.61845 > 7.89658e-05 > 1 > ZINC01384325-423 $$$$ ZINC01386576 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.5532 3.6330 9.7684 C 0 0 0 0 0 0 1.1242 4.1995 8.4675 C 0 0 0 0 0 0 0.9573 3.2262 7.4477 O 0 0 0 0 0 0 1.3971 3.5208 6.1738 C 0 0 0 0 0 0 2.0205 4.7507 5.8288 C 0 0 0 0 0 0 2.4309 4.9471 4.5012 C 0 0 0 0 0 0 2.2353 3.9751 3.5305 C 0 0 0 0 0 0 1.6219 2.7518 3.8444 C 0 0 0 0 0 0 1.2010 2.5202 5.1820 C 0 0 0 0 0 0 0.5867 1.3534 5.5864 O 0 0 0 0 0 0 0.4569 0.2976 4.6473 C 0 0 0 0 0 0 2.6881 4.4327 2.1683 C 0 0 2 0 0 0 3.3513 3.6930 1.7167 H 0 0 0 0 0 0 3.4426 5.7566 2.4620 C 0 0 0 0 0 0 3.0909 6.1115 3.9091 C 0 0 0 0 0 0 3.3742 7.1770 4.4530 O 0 0 0 0 0 0 1.5169 4.6691 1.3265 N 0 0 1 0 0 0 1.5088 4.0828 -0.2806 S 0 0 0 0 0 0 2.8261 4.3868 -0.8574 O 0 0 0 0 0 0 0.2685 4.5709 -0.8972 O 0 0 0 0 0 0 1.3594 2.3153 -0.0321 C 0 0 0 0 0 0 0.1288 1.7779 0.3837 C 0 0 0 0 0 0 0.0113 0.3905 0.5986 C 0 0 0 0 0 0 1.1151 -0.4748 0.3982 C 0 0 0 0 0 0 2.3496 0.0906 -0.0131 C 0 0 0 0 0 0 2.4719 1.4781 -0.2275 C 0 0 0 0 0 0 0.9365 -1.9898 0.6124 C 0 0 0 0 0 0 -0.1657 -2.5167 -0.3277 C 0 0 0 0 0 0 2.2220 -2.7947 0.3222 C 0 0 0 0 0 0 0.5344 -2.2636 2.0741 C 0 0 0 0 0 0 -0.5060 3.3996 9.6590 H 0 0 0 0 0 0 1.0698 2.7162 10.0532 H 0 0 0 0 0 0 0.6582 4.3465 10.5855 H 0 0 0 0 0 0 2.1814 4.4332 8.6026 H 0 0 0 0 0 0 0.5988 5.1196 8.2068 H 0 0 0 0 0 0 2.1926 5.5393 6.5457 H 0 0 0 0 0 0 1.4794 2.0224 3.0620 H 0 0 0 0 0 0 -0.1846 0.5815 3.8121 H 0 0 0 0 0 0 1.4301 -0.0154 4.2672 H 0 0 0 0 0 0 0.0008 -0.5641 5.1344 H 0 0 0 0 0 0 4.5206 5.6100 2.4012 H 0 0 0 0 0 0 3.1676 6.5579 1.7762 H 0 0 0 0 0 0 0.6237 4.5093 1.7888 H 0 0 0 0 0 0 -0.7199 2.4318 0.5239 H 0 0 0 0 0 0 -0.9442 -0.0069 0.9080 H 0 0 0 0 0 0 3.2231 -0.5197 -0.1836 H 0 0 0 0 0 0 3.4124 1.9025 -0.5486 H 0 0 0 0 0 0 0.0807 -2.3189 -1.3717 H 0 0 0 0 0 0 -0.2985 -3.5940 -0.2225 H 0 0 0 0 0 0 -1.1339 -2.0573 -0.1296 H 0 0 0 0 0 0 3.0422 -2.4982 0.9772 H 0 0 0 0 0 0 2.0639 -3.8624 0.4785 H 0 0 0 0 0 0 2.5504 -2.6722 -0.7107 H 0 0 0 0 0 0 -0.4014 -1.7744 2.3439 H 0 0 0 0 0 0 0.4000 -3.3305 2.2561 H 0 0 0 0 0 0 1.3022 -1.9122 2.7634 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 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 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 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 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 43 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 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 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01386576 > 12_S_17_7_14_13 > 3.53019 > 5.64645e-05 > 1 > 12_S_17_7_14_13 > 17_S_18_12_43 > 12_S_17_7_14_13 > 17_S_18_12_43 > ZINC01386576-424 $$$$ ZINC01386577 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.8725 5.7099 0.4428 C 0 0 0 0 0 0 -2.4088 5.2722 0.3702 C 0 0 0 0 0 0 -2.3742 3.8638 0.1969 O 0 0 0 0 0 0 -1.1482 3.2371 0.1108 C 0 0 0 0 0 0 0.0893 3.9331 0.1760 C 0 0 0 0 0 0 1.2801 3.1978 0.0744 C 0 0 0 0 0 0 1.2709 1.8186 -0.0805 C 0 0 0 0 0 0 0.0623 1.1064 -0.1428 C 0 0 0 0 0 0 -1.1616 1.8238 -0.0502 C 0 0 0 0 0 0 -2.3988 1.2160 -0.1029 O 0 0 0 0 0 0 -2.4562 -0.1933 -0.2633 C 0 0 0 0 0 0 2.6620 1.2384 -0.1088 C 0 0 1 0 0 0 2.7789 0.6070 -0.9914 H 0 0 0 0 0 0 3.5761 2.4915 -0.1838 C 0 0 0 0 0 0 2.6597 3.6822 0.1071 C 0 0 0 0 0 0 3.0551 4.8325 0.2860 O 0 0 0 0 0 0 2.8964 0.4724 1.1163 N 0 0 2 0 0 0 3.8241 -0.9648 1.0381 S 0 0 0 0 0 0 3.8203 -1.5381 2.3899 O 0 0 0 0 0 0 3.3269 -1.7303 -0.1141 O 0 0 0 0 0 0 5.4603 -0.3431 0.6653 C 0 0 0 0 0 0 6.0348 -0.5706 -0.5978 C 0 0 0 0 0 0 7.3059 -0.0384 -0.8932 C 0 0 0 0 0 0 8.0137 0.7273 0.0689 C 0 0 0 0 0 0 7.4146 0.9401 1.3351 C 0 0 0 0 0 0 6.1449 0.4092 1.6346 C 0 0 0 0 0 0 9.4023 1.3277 -0.2182 C 0 0 0 0 0 0 10.4254 0.7636 0.7872 C 0 0 0 0 0 0 9.9152 1.0071 -1.6390 C 0 0 0 0 0 0 9.3388 2.8615 -0.0785 C 0 0 0 0 0 0 -4.4038 5.4429 -0.4708 H 0 0 0 0 0 0 -4.3812 5.2282 1.2781 H 0 0 0 0 0 0 -3.9526 6.7886 0.5763 H 0 0 0 0 0 0 -1.8953 5.5562 1.2901 H 0 0 0 0 0 0 -1.9180 5.7717 -0.4665 H 0 0 0 0 0 0 0.1505 5.0040 0.2977 H 0 0 0 0 0 0 0.0958 0.0332 -0.2553 H 0 0 0 0 0 0 -3.4991 -0.5087 -0.2893 H 0 0 0 0 0 0 -1.9940 -0.5077 -1.2000 H 0 0 0 0 0 0 -1.9772 -0.7096 0.5696 H 0 0 0 0 0 0 3.9843 2.6150 -1.1865 H 0 0 0 0 0 0 4.4052 2.4556 0.5219 H 0 0 0 0 0 0 2.0445 0.3131 1.6523 H 0 0 0 0 0 0 5.4987 -1.1506 -1.3349 H 0 0 0 0 0 0 7.7152 -0.2355 -1.8719 H 0 0 0 0 0 0 7.9268 1.5159 2.0918 H 0 0 0 0 0 0 5.6870 0.5751 2.5992 H 0 0 0 0 0 0 10.4783 -0.3241 0.7255 H 0 0 0 0 0 0 11.4269 1.1510 0.5970 H 0 0 0 0 0 0 10.1763 1.0190 1.8171 H 0 0 0 0 0 0 9.2520 1.4053 -2.4078 H 0 0 0 0 0 0 10.8988 1.4452 -1.8125 H 0 0 0 0 0 0 10.0155 -0.0672 -1.7993 H 0 0 0 0 0 0 9.0605 3.1733 0.9280 H 0 0 0 0 0 0 10.3027 3.3219 -0.2984 H 0 0 0 0 0 0 8.6080 3.2893 -0.7658 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 15 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 12 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 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 14 1 0 0 0 12 17 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 17 18 1 0 0 0 17 43 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 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 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01386577 > 12_R_17_7_14_13 > 5.77156 > 9.72578e-05 > 1 > 12_R_17_7_14_13 > 17_R_18_12_43 > 12_R_17_7_14_13 > 17_R_18_12_43 > ZINC01386577-425 $$$$ ZINC01406502 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.2421 -2.2766 0.0004 C 0 0 0 0 0 0 1.2435 -0.7974 -0.0148 N 0 0 0 0 0 0 0.0622 -0.1366 -0.0024 C 0 0 0 0 0 0 -1.0204 -0.7334 0.0263 O 0 0 0 0 0 0 -0.0024 1.4049 -0.0120 C 0 0 0 0 0 0 1.4284 1.9801 -0.0378 C 0 0 0 0 0 0 1.5335 3.2128 -0.0579 O 0 0 0 0 0 0 2.5178 1.1784 -0.0469 N 0 0 0 0 0 0 2.4576 -0.1817 -0.0368 C 0 0 0 0 0 0 3.4905 -0.8570 -0.0475 O 0 0 0 0 0 0 3.8339 1.8526 -0.0760 C 0 0 0 0 0 0 -0.7934 1.8933 -1.2668 C 0 0 0 0 0 0 -0.1915 1.5073 -2.6160 C 0 0 0 0 0 0 -0.5748 0.3042 -3.2458 C 0 0 0 0 0 0 -0.0017 -0.0604 -4.4776 C 0 0 0 0 0 0 0.9517 0.7779 -5.0817 C 0 0 0 0 0 0 1.3418 1.9872 -4.4754 C 0 0 0 0 0 0 0.7536 2.3519 -3.2397 C 0 0 0 0 0 0 2.2883 2.7371 -5.1424 O 0 0 0 0 0 0 2.7584 3.9230 -4.5173 C 0 0 0 0 0 0 1.5192 0.4325 -6.2685 O 0 0 0 0 0 0 -0.7530 1.9133 1.2595 C 0 0 0 0 0 0 -0.1276 1.5180 2.5952 C 0 0 0 0 0 0 0.8136 2.3661 3.2165 C 0 0 0 0 0 0 1.4057 1.9892 4.4355 C 0 0 0 0 0 0 1.0556 0.7669 5.0354 C 0 0 0 0 0 0 0.1122 -0.0904 4.4375 C 0 0 0 0 0 0 -0.4866 0.3004 3.2150 C 0 0 0 0 0 0 -0.1593 -1.2699 5.0993 O 0 0 0 0 0 0 -1.0438 -2.1922 4.4785 C 0 0 0 0 0 0 1.6271 0.3873 6.2098 O 0 0 0 0 0 0 1.7673 -2.6650 -0.8741 H 0 0 0 0 0 0 1.7595 -2.6454 0.8877 H 0 0 0 0 0 0 0.2557 -2.7418 -0.0013 H 0 0 0 0 0 0 4.6972 1.1866 -0.0461 H 0 0 0 0 0 0 3.9324 2.4497 -0.9840 H 0 0 0 0 0 0 3.9367 2.5250 0.7777 H 0 0 0 0 0 0 -1.8161 1.5141 -1.2305 H 0 0 0 0 0 0 -0.8957 2.9795 -1.2396 H 0 0 0 0 0 0 -1.3047 -0.3499 -2.7884 H 0 0 0 0 0 0 -0.2899 -0.9831 -4.9601 H 0 0 0 0 0 0 1.0239 3.2751 -2.7490 H 0 0 0 0 0 0 1.9567 4.6519 -4.3920 H 0 0 0 0 0 0 3.2095 3.7116 -3.5465 H 0 0 0 0 0 0 3.5243 4.3811 -5.1430 H 0 0 0 0 0 0 2.1268 1.1153 -6.5194 H 0 0 0 0 0 0 -0.8333 3.0014 1.2314 H 0 0 0 0 0 0 -1.7839 1.5554 1.2485 H 0 0 0 0 0 0 1.0930 3.3069 2.7619 H 0 0 0 0 0 0 2.1299 2.6344 4.9114 H 0 0 0 0 0 0 -1.2192 -0.3287 2.7314 H 0 0 0 0 0 0 -1.1256 -3.0858 5.0972 H 0 0 0 0 0 0 -2.0453 -1.7733 4.3717 H 0 0 0 0 0 0 -0.6755 -2.5023 3.4992 H 0 0 0 0 0 0 1.2669 -0.4531 6.4598 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 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 12 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 35 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 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 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC01406502 > -16.8515 > 0.000110453 > 1 > ZINC01406502-426 $$$$ ZINC01423558 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.2606 0.5841 -0.8257 C 0 0 0 0 0 0 1.3670 -0.1513 0.5127 C 0 0 0 0 0 0 0.6004 0.5351 1.4870 O 0 0 0 0 0 0 0.5284 0.0396 2.7312 C 0 0 0 0 0 0 1.0195 -1.0267 3.1046 O 0 0 0 0 0 0 -0.2875 0.9318 3.6687 C 0 0 0 0 0 0 0.2651 0.9860 5.0616 C 0 0 0 0 0 0 1.0746 1.9006 5.6812 C 0 0 0 0 0 0 1.2236 1.3982 6.9916 C 0 0 0 0 0 0 0.5777 0.2689 7.2110 N 0 0 0 0 0 0 -0.0031 0.0213 6.0164 N 0 0 0 0 0 0 -0.5442 -0.8196 5.8591 H 0 0 0 0 0 0 1.9775 1.9800 7.9748 O 0 0 0 0 0 0 2.7578 3.0542 7.5912 C 0 0 0 0 0 0 2.7084 3.6131 6.3471 C 0 0 0 0 0 0 1.7453 3.1691 5.2384 C 0 0 1 0 0 0 1.0019 3.9618 5.1502 H 0 0 0 0 0 0 2.4157 2.9868 3.8831 C 0 0 0 0 0 0 3.4118 2.0028 3.7109 C 0 0 0 0 0 0 4.0029 1.7987 2.4498 C 0 0 0 0 0 0 3.6086 2.5826 1.3376 C 0 0 0 0 0 0 2.6238 3.5727 1.5226 C 0 0 0 0 0 0 2.0289 3.7771 2.7819 C 0 0 0 0 0 0 4.1048 2.4382 0.0595 O 0 0 0 0 0 0 5.1208 1.4761 -0.1926 C 0 0 0 0 0 0 6.5093 1.9467 0.2515 C 0 0 0 0 0 0 7.4950 1.1730 -0.6332 C 0 0 0 0 0 0 6.6999 0.7176 -1.8677 C 0 0 0 0 0 0 5.2891 1.2917 -1.6988 C 0 0 0 0 0 0 3.5536 4.7154 6.0100 C 0 0 0 0 0 0 4.2368 5.6237 5.7834 N 0 0 0 0 0 0 3.5886 3.4688 8.6199 N 0 0 0 0 0 0 1.8562 0.0852 -1.5899 H 0 0 0 0 0 0 0.2283 0.6202 -1.1733 H 0 0 0 0 0 0 1.6224 1.6088 -0.7394 H 0 0 0 0 0 0 1.0067 -1.1758 0.4081 H 0 0 0 0 0 0 2.4087 -0.2009 0.8328 H 0 0 0 0 0 0 -0.3243 1.9372 3.2498 H 0 0 0 0 0 0 -1.3125 0.5634 3.6868 H 0 0 0 0 0 0 3.7098 1.3818 4.5442 H 0 0 0 0 0 0 4.7478 1.0237 2.3646 H 0 0 0 0 0 0 2.3163 4.1765 0.6814 H 0 0 0 0 0 0 1.2693 4.5376 2.8897 H 0 0 0 0 0 0 4.8770 0.5040 0.2392 H 0 0 0 0 0 0 6.6074 3.0152 0.0538 H 0 0 0 0 0 0 6.6952 1.7960 1.3147 H 0 0 0 0 0 0 7.8825 0.3040 -0.0997 H 0 0 0 0 0 0 8.3495 1.7940 -0.9057 H 0 0 0 0 0 0 6.6587 -0.3721 -1.8973 H 0 0 0 0 0 0 7.1593 1.0512 -2.7989 H 0 0 0 0 0 0 4.5172 0.6548 -2.1317 H 0 0 0 0 0 0 5.2303 2.2623 -2.1937 H 0 0 0 0 0 0 4.2651 4.2164 8.5300 H 0 0 0 0 0 0 3.5906 2.9827 9.5071 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 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 30 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 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 29 1 0 0 0 25 26 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 3 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC01423558 > 16_R_8_15_18_17 > 63.6441 > 7.13657e-05 > 1 > 16_R_8_15_18_17 > 16_R_8_15_18_17 > ZINC01423558-427 $$$$ ZINC01426753 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 6.5762 12.3109 -2.4797 C 0 0 0 0 0 0 6.5653 11.9053 -1.0037 C 0 0 0 0 0 0 5.2242 11.7524 -0.5754 O 0 0 0 0 0 0 4.9767 11.3752 0.6875 C 0 0 0 0 0 0 5.8302 11.1378 1.5434 O 0 0 0 0 0 0 3.4867 11.2380 0.9914 C 0 0 0 0 0 0 2.8173 10.0858 0.4119 N 0 0 0 0 0 0 3.0343 8.7379 0.6434 C 0 0 0 0 0 0 2.1207 8.0822 -0.1304 C 0 0 0 0 0 0 1.3816 9.0890 -0.8213 C 0 0 0 0 0 0 1.8059 10.2917 -0.4648 N 0 0 0 0 0 0 0.2927 8.9894 -1.8496 C 0 0 0 0 0 0 2.0271 6.6703 -0.2254 N 0 0 0 0 0 0 0.9327 5.9206 -0.4191 C 0 0 0 0 0 0 -0.2002 6.3725 -0.5621 O 0 0 0 0 0 0 1.1483 4.4052 -0.4372 C 0 0 0 0 0 0 2.5090 4.1058 -0.1210 O 0 0 0 0 0 0 2.8934 2.7841 -0.0916 C 0 0 0 0 0 0 4.2423 2.5195 0.2150 C 0 0 0 0 0 0 4.7248 1.1971 0.2676 C 0 0 0 0 0 0 3.8636 0.1057 0.0133 C 0 0 0 0 0 0 2.5095 0.3710 -0.2943 C 0 0 0 0 0 0 2.0260 1.6937 -0.3472 C 0 0 0 0 0 0 4.3678 -1.2824 0.0679 N 0 3 0 0 0 0 5.5513 -1.4579 0.3399 O 0 0 0 0 0 0 3.5793 -2.1939 -0.1616 O 0 5 0 0 0 0 4.0795 8.2218 1.5794 C 0 0 0 0 0 0 6.0918 11.5539 -3.0968 H 0 0 0 0 0 0 6.0498 13.2537 -2.6302 H 0 0 0 0 0 0 7.5969 12.4355 -2.8409 H 0 0 0 0 0 0 7.0630 12.6650 -0.3992 H 0 0 0 0 0 0 7.1077 10.9685 -0.8669 H 0 0 0 0 0 0 2.9825 12.1415 0.6479 H 0 0 0 0 0 0 3.3518 11.1990 2.0718 H 0 0 0 0 0 0 -0.6792 8.8624 -1.3736 H 0 0 0 0 0 0 0.2441 9.8863 -2.4670 H 0 0 0 0 0 0 0.4556 8.1420 -2.5143 H 0 0 0 0 0 0 2.8599 6.1343 -0.0305 H 0 0 0 0 0 0 0.8906 4.0320 -1.4294 H 0 0 0 0 0 0 0.4745 3.9515 0.2912 H 0 0 0 0 0 0 4.9167 3.3401 0.4124 H 0 0 0 0 0 0 5.7643 1.0212 0.5050 H 0 0 0 0 0 0 1.8323 -0.4477 -0.4922 H 0 0 0 0 0 0 0.9835 1.8407 -0.5863 H 0 0 0 0 0 0 5.0637 8.2502 1.1120 H 0 0 0 0 0 0 4.1205 8.8198 2.4898 H 0 0 0 0 0 0 3.8722 7.1928 1.8714 H 0 0 0 0 0 0 1 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 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 27 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 35 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 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 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 24 25 2 0 0 0 24 26 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01426753 > 3.17685 > 9.33026e-05 > 1 > ZINC01426753-428 $$$$ ZINC01426764 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -12.7612 6.0087 3.7976 C 0 0 0 0 0 0 -11.2987 5.9075 3.3568 C 0 0 0 0 0 0 -11.2312 5.2155 2.1220 O 0 0 0 0 0 0 -10.0355 5.0224 1.5441 C 0 0 0 0 0 0 -8.9541 5.3714 2.0213 O 0 0 0 0 0 0 -10.1501 4.2684 0.2168 C 0 0 0 0 0 0 -8.9787 4.2287 -0.6452 N 0 0 0 0 0 0 -7.7522 3.6157 -0.4449 C 0 0 0 0 0 0 -7.0307 3.8631 -1.5766 C 0 0 0 0 0 0 -7.8700 4.6411 -2.4285 C 0 0 0 0 0 0 -9.0486 4.8325 -1.8561 N 0 0 0 0 0 0 -7.6146 5.2606 -3.7714 C 0 0 0 0 0 0 -5.6878 3.4514 -1.7690 N 0 0 0 0 0 0 -5.0877 3.0842 -2.9101 C 0 0 0 0 0 0 -5.6419 3.0569 -4.0059 O 0 0 0 0 0 0 -3.6223 2.6574 -2.7941 C 0 0 0 0 0 0 -3.2316 2.6368 -1.4202 O 0 0 0 0 0 0 -1.9341 2.2885 -1.1186 C 0 0 0 0 0 0 -0.9633 1.9196 -2.0783 C 0 0 0 0 0 0 0.3406 1.5810 -1.6708 C 0 0 0 0 0 0 0.7144 1.6025 -0.3080 C 0 0 0 0 0 0 -0.2655 1.9608 0.6609 C 0 0 0 0 0 0 -1.5703 2.3022 0.2411 C 0 0 0 0 0 0 0.0317 1.9733 2.1531 C 0 0 0 0 0 0 2.1056 1.2454 0.0484 N 0 3 0 0 0 0 2.6486 1.8308 0.9793 O 0 0 0 0 0 0 2.6636 0.3923 -0.6343 O 0 5 0 0 0 0 -7.3958 2.8561 0.7921 C 0 0 0 0 0 0 -13.3557 6.5486 3.0602 H 0 0 0 0 0 0 -13.2015 5.0198 3.9266 H 0 0 0 0 0 0 -12.8441 6.5385 4.7466 H 0 0 0 0 0 0 -10.7134 5.3789 4.1108 H 0 0 0 0 0 0 -10.8688 6.9043 3.2468 H 0 0 0 0 0 0 -10.9729 4.7069 -0.3483 H 0 0 0 0 0 0 -10.4406 3.2411 0.4327 H 0 0 0 0 0 0 -7.7880 4.5397 -4.5699 H 0 0 0 0 0 0 -8.2689 6.1143 -3.9475 H 0 0 0 0 0 0 -6.5869 5.6124 -3.8530 H 0 0 0 0 0 0 -5.1177 3.3254 -0.9455 H 0 0 0 0 0 0 -3.0117 3.3628 -3.3595 H 0 0 0 0 0 0 -3.5139 1.6677 -3.2404 H 0 0 0 0 0 0 -1.1887 1.8879 -3.1336 H 0 0 0 0 0 0 1.0718 1.3047 -2.4171 H 0 0 0 0 0 0 -2.3151 2.5784 0.9735 H 0 0 0 0 0 0 0.6591 2.8277 2.4097 H 0 0 0 0 0 0 -0.8825 2.0424 2.7432 H 0 0 0 0 0 0 0.5474 1.0613 2.4560 H 0 0 0 0 0 0 -6.9810 3.5249 1.5462 H 0 0 0 0 0 0 -8.2674 2.3615 1.2195 H 0 0 0 0 0 0 -6.6541 2.0876 0.5766 H 0 0 0 0 0 0 1 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 11 1 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 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 36 1 0 0 0 12 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 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 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01426764 > 13.4945 > 0.000104772 > 1 > ZINC01426764-429 $$$$ ZINC01426769 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.1966 -4.2194 -4.5278 C 0 0 0 0 0 0 -0.0404 -3.3045 -4.1157 C 0 0 0 0 0 0 -0.4785 -2.4353 -3.0858 O 0 0 0 0 0 0 0.3851 -1.5481 -2.5675 C 0 0 0 0 0 0 1.5506 -1.3966 -2.9376 O 0 0 0 0 0 0 -0.2525 -0.6975 -1.4660 C 0 0 0 0 0 0 0.6205 0.1570 -0.6761 N 0 0 0 0 0 0 1.3536 1.2680 -1.0602 C 0 0 0 0 0 0 1.9683 1.7112 0.0749 C 0 0 0 0 0 0 1.5812 0.8173 1.1179 C 0 0 0 0 0 0 0.7479 -0.0987 0.6485 N 0 0 0 0 0 0 1.9807 0.7466 2.5629 C 0 0 0 0 0 0 2.8606 2.8128 0.1107 N 0 0 0 0 0 0 3.0784 3.6739 1.1167 C 0 0 0 0 0 0 2.5146 3.6260 2.2071 O 0 0 0 0 0 0 4.1025 4.7786 0.8468 C 0 0 0 0 0 0 4.1949 4.9927 -0.5594 O 0 0 0 0 0 0 5.3813 5.4803 -1.0575 C 0 0 0 0 0 0 6.1607 6.4072 -0.3236 C 0 0 0 0 0 0 7.3525 6.9273 -0.8596 C 0 0 0 0 0 0 7.7794 6.5343 -2.1411 C 0 0 0 0 0 0 7.0043 5.6199 -2.8813 C 0 0 0 0 0 0 5.8072 5.0813 -2.3538 C 0 0 0 0 0 0 5.0377 4.1100 -3.1628 N 0 3 0 0 0 0 5.1532 4.1642 -4.3835 O 0 0 0 0 0 0 4.3391 3.2773 -2.5892 O 0 5 0 0 0 0 9.0586 7.0984 -2.7254 C 0 0 0 0 0 0 1.3912 1.7948 -2.4585 C 0 0 0 0 0 0 -1.5401 -4.8196 -3.6850 H 0 0 0 0 0 0 -2.0432 -3.6398 -4.8960 H 0 0 0 0 0 0 -0.8875 -4.9012 -5.3200 H 0 0 0 0 0 0 0.3029 -2.7218 -4.9719 H 0 0 0 0 0 0 0.8038 -3.8996 -3.7639 H 0 0 0 0 0 0 -0.7773 -1.3687 -0.7859 H 0 0 0 0 0 0 -1.0141 -0.0659 -1.9214 H 0 0 0 0 0 0 3.0278 1.0162 2.6945 H 0 0 0 0 0 0 1.3786 1.4263 3.1652 H 0 0 0 0 0 0 1.8478 -0.2579 2.9644 H 0 0 0 0 0 0 3.3236 3.0484 -0.7592 H 0 0 0 0 0 0 3.7920 5.6967 1.3471 H 0 0 0 0 0 0 5.0567 4.4621 1.2717 H 0 0 0 0 0 0 5.8464 6.7455 0.6527 H 0 0 0 0 0 0 7.9317 7.6365 -0.2847 H 0 0 0 0 0 0 7.3302 5.3186 -3.8669 H 0 0 0 0 0 0 9.7745 7.3395 -1.9389 H 0 0 0 0 0 0 9.5302 6.3819 -3.3988 H 0 0 0 0 0 0 8.8471 8.0087 -3.2871 H 0 0 0 0 0 0 0.4559 1.6045 -2.9833 H 0 0 0 0 0 0 1.5584 2.8715 -2.4637 H 0 0 0 0 0 0 2.1988 1.3268 -3.0216 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 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 11 1 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 13 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 36 1 0 0 0 12 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 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 2 0 0 0 24 26 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 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01426769 > 13.9013 > 7.10759e-05 > 1 > ZINC01426769-430 $$$$ ZINC01429836 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.5841 -2.3756 0.4640 C 0 0 0 0 0 0 1.1177 -1.0383 -0.0569 C 0 0 0 0 0 0 0.0560 -0.1014 -0.1093 O 0 0 0 0 0 0 0.3002 1.1512 -0.5420 C 0 0 0 0 0 0 1.4127 1.5403 -0.9010 O 0 0 0 0 0 0 -0.9160 2.0161 -0.5399 C 0 0 0 0 0 0 -2.1770 1.5364 -0.1135 C 0 0 0 0 0 0 -3.3053 2.3798 -0.1247 C 0 0 0 0 0 0 -3.2021 3.7151 -0.5677 C 0 0 0 0 0 0 -1.9401 4.2008 -0.9847 C 0 0 0 0 0 0 -0.8125 3.3566 -0.9727 C 0 0 0 0 0 0 -4.3842 4.5053 -0.5318 N 0 0 0 0 0 0 -4.6501 5.6736 -1.1416 C 0 0 0 0 0 0 -3.8787 6.2671 -1.8908 O 0 0 0 0 0 0 -6.0349 6.2688 -0.8840 C 0 0 0 0 0 0 -5.9503 7.7075 -0.3452 C 0 0 0 0 0 0 -7.3300 8.3619 -0.1831 C 0 0 0 0 0 0 -7.2184 9.6964 0.3784 N 0 0 0 0 0 0 -7.0207 10.9104 -0.2632 C 0 0 0 0 0 0 -6.9961 11.8426 0.7401 C 0 0 0 0 0 0 -7.1627 11.1258 1.9595 C 0 0 0 0 0 0 -7.2941 9.8287 1.7231 N 0 0 0 0 0 0 -7.2098 11.6176 3.3785 C 0 0 0 0 0 0 -6.8309 13.2992 0.5938 N 0 3 0 0 0 0 -6.8058 13.7687 -0.5388 O 0 0 0 0 0 0 -6.7329 13.9754 1.6116 O 0 5 0 0 0 0 -6.8793 11.0354 -1.7502 C 0 0 0 0 0 0 1.3814 -3.1172 0.5147 H 0 0 0 0 0 0 0.1639 -2.2671 1.4640 H 0 0 0 0 0 0 -0.1961 -2.7673 -0.1890 H 0 0 0 0 0 0 1.5484 -1.1661 -1.0513 H 0 0 0 0 0 0 1.9075 -0.6670 0.5979 H 0 0 0 0 0 0 -2.2933 0.5176 0.2268 H 0 0 0 0 0 0 -4.2541 1.9839 0.2068 H 0 0 0 0 0 0 -1.8063 5.2209 -1.3123 H 0 0 0 0 0 0 0.1407 3.7492 -1.2987 H 0 0 0 0 0 0 -5.1440 4.1190 0.0033 H 0 0 0 0 0 0 -6.5784 6.2584 -1.8293 H 0 0 0 0 0 0 -6.5985 5.6439 -0.1905 H 0 0 0 0 0 0 -5.4383 7.7038 0.6187 H 0 0 0 0 0 0 -5.3365 8.3178 -1.0097 H 0 0 0 0 0 0 -7.8519 8.4199 -1.1384 H 0 0 0 0 0 0 -7.9591 7.7600 0.4748 H 0 0 0 0 0 0 -8.0103 12.3449 3.5131 H 0 0 0 0 0 0 -7.3821 10.8023 4.0817 H 0 0 0 0 0 0 -6.2721 12.0996 3.6548 H 0 0 0 0 0 0 -7.8031 11.4060 -2.1942 H 0 0 0 0 0 0 -6.0811 11.7319 -2.0066 H 0 0 0 0 0 0 -6.6338 10.0850 -2.2219 H 0 0 0 0 0 0 1 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 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 42 1 0 0 0 17 43 1 0 0 0 18 22 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 27 1 0 0 0 20 21 1 0 0 0 20 24 1 0 0 0 21 22 2 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 2 0 0 0 24 26 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01429836 > 2.8227 > 9.82676e-05 > 1 > ZINC01429836-431 $$$$ ZINC01434174 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.4690 -1.7105 5.2389 C 0 0 0 0 0 0 -0.2713 -1.3655 3.9397 C 0 0 0 0 0 0 -0.7963 0.0828 3.9198 C 0 0 0 0 0 0 -1.5848 0.4261 2.6511 C 0 0 0 0 0 0 -1.4085 -0.2228 1.6221 O 0 0 0 0 0 0 -2.4257 1.4695 2.7526 N 0 0 0 0 0 0 -3.2918 2.0081 1.7635 C 0 0 0 0 0 0 -3.6664 3.3625 1.8879 C 0 0 0 0 0 0 -4.5356 3.9537 0.9501 C 0 0 0 0 0 0 -5.0491 3.1946 -0.1272 C 0 0 0 0 0 0 -4.7042 1.8306 -0.2292 C 0 0 0 0 0 0 -3.8304 1.2402 0.7044 C 0 0 0 0 0 0 -5.9695 3.8087 -1.1428 C 0 0 0 0 0 0 -6.8757 3.1584 -1.6603 O 0 0 0 0 0 0 -5.6565 5.0669 -1.4812 N 0 0 0 0 0 0 -6.2755 5.7957 -2.4455 N 0 0 0 0 0 0 -5.7763 6.9275 -2.8118 C 0 0 0 0 0 0 -4.4895 7.4971 -2.3635 C 0 0 0 0 0 0 -3.3128 6.7172 -2.3103 C 0 0 0 0 0 0 -2.0954 7.2730 -1.8523 C 0 0 0 0 0 0 -2.0666 8.6352 -1.4760 C 0 0 0 0 0 0 -3.2256 9.4395 -1.5539 C 0 0 0 0 0 0 -4.4365 8.8576 -2.0008 C 0 0 0 0 0 0 -3.1044 10.7586 -1.1681 O 0 0 0 0 0 0 -4.2257 11.6159 -1.3199 C 0 0 0 0 0 0 -0.8920 9.1979 -1.0504 O 0 0 0 0 0 0 -0.6400 8.9930 0.3288 C 0 0 0 0 0 0 -0.9197 6.5581 -1.7475 O 0 0 0 0 0 0 -0.9367 5.1714 -2.0564 C 0 0 0 0 0 0 0.8294 -2.7395 5.2172 H 0 0 0 0 0 0 1.3327 -1.0614 5.3866 H 0 0 0 0 0 0 -0.1829 -1.6071 6.1069 H 0 0 0 0 0 0 -1.1024 -2.0591 3.8016 H 0 0 0 0 0 0 0.3987 -1.5248 3.0930 H 0 0 0 0 0 0 0.0387 0.7793 4.0003 H 0 0 0 0 0 0 -1.4343 0.2470 4.7888 H 0 0 0 0 0 0 -2.3995 1.9633 3.6293 H 0 0 0 0 0 0 -3.2860 3.9626 2.7018 H 0 0 0 0 0 0 -4.8126 4.9905 1.0746 H 0 0 0 0 0 0 -5.1094 1.2321 -1.0337 H 0 0 0 0 0 0 -3.5921 0.1919 0.5952 H 0 0 0 0 0 0 -4.8619 5.5015 -1.0399 H 0 0 0 0 0 0 -6.3600 7.5286 -3.5103 H 0 0 0 0 0 0 -3.3608 5.6892 -2.6369 H 0 0 0 0 0 0 -5.3433 9.4403 -2.0602 H 0 0 0 0 0 0 -3.9481 12.6258 -1.0181 H 0 0 0 0 0 0 -4.5559 11.6621 -2.3586 H 0 0 0 0 0 0 -5.0569 11.3007 -0.6879 H 0 0 0 0 0 0 0.2934 9.4828 0.6053 H 0 0 0 0 0 0 -1.4365 9.4179 0.9413 H 0 0 0 0 0 0 -0.5447 7.9323 0.5646 H 0 0 0 0 0 0 0.0559 4.7540 -1.8873 H 0 0 0 0 0 0 -1.6348 4.6266 -1.4189 H 0 0 0 0 0 0 -1.1909 4.9991 -3.1030 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 37 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 13 1 0 0 0 11 12 1 0 0 0 11 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 17 2 0 0 0 17 18 1 0 0 0 17 43 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 28 1 0 0 0 21 22 2 0 0 0 21 26 1 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 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01434174 > 37.5998 > 8.44514e-05 > 1 > ZINC01434174-432 $$$$ ZINC01438912 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.8151 2.6944 -2.6836 C 0 0 0 0 0 0 0.2577 2.2773 -1.7015 C 0 0 0 0 0 0 1.1231 1.2705 -1.8983 C 0 0 0 0 0 0 2.1216 0.9520 -0.8751 C 0 0 0 0 0 0 2.9029 0.0238 -1.0836 O 0 0 0 0 0 0 2.1098 1.7944 0.3595 C 0 0 0 0 0 0 1.1770 2.7890 0.4405 C 0 0 0 0 0 0 0.2615 3.0377 -0.5614 O 0 0 0 0 0 0 1.0136 3.6677 1.5028 N 0 0 0 0 0 0 0.0360 4.6564 1.5056 N 0 0 0 0 0 0 -0.1066 5.5015 2.5318 C 0 0 0 0 0 0 0.6152 5.4524 3.5271 O 0 0 0 0 0 0 -1.2162 6.5510 2.4271 C 0 0 0 0 0 0 -1.9070 6.4013 1.1869 O 0 0 0 0 0 0 -2.9455 7.2634 0.9136 C 0 0 0 0 0 0 -3.3783 8.2944 1.7806 C 0 0 0 0 0 0 -4.4520 9.1286 1.4147 C 0 0 0 0 0 0 -5.1231 8.9619 0.1812 C 0 0 0 0 0 0 -4.6836 7.9280 -0.6802 C 0 0 0 0 0 0 -3.6100 7.0935 -0.3149 C 0 0 0 0 0 0 -6.2923 9.8963 -0.1794 C 0 0 0 0 0 0 -6.9127 9.5793 -1.5575 C 0 0 0 0 0 0 -7.4054 9.7602 0.8781 C 0 0 0 0 0 0 -5.7944 11.3547 -0.2139 C 0 0 0 0 0 0 3.0988 1.5434 1.4680 C 0 0 0 0 0 0 3.1204 2.2175 2.5011 O 0 0 0 0 0 0 4.1483 0.4344 1.3936 C 0 0 0 0 0 0 -1.1107 3.7302 -2.5137 H 0 0 0 0 0 0 -0.4564 2.6076 -3.7097 H 0 0 0 0 0 0 -1.6968 2.0633 -2.5703 H 0 0 0 0 0 0 1.1063 0.6783 -2.8010 H 0 0 0 0 0 0 1.6178 3.6154 2.3257 H 0 0 0 0 0 0 -0.5623 4.7042 0.6915 H 0 0 0 0 0 0 -1.8988 6.4175 3.2676 H 0 0 0 0 0 0 -0.7636 7.5410 2.4997 H 0 0 0 0 0 0 -2.9054 8.4700 2.7346 H 0 0 0 0 0 0 -4.7579 9.9060 2.0985 H 0 0 0 0 0 0 -5.1533 7.7490 -1.6344 H 0 0 0 0 0 0 -3.2922 6.3112 -0.9881 H 0 0 0 0 0 0 -7.3149 8.5662 -1.5951 H 0 0 0 0 0 0 -7.7370 10.2559 -1.7856 H 0 0 0 0 0 0 -6.1838 9.6857 -2.3618 H 0 0 0 0 0 0 -7.0653 10.0454 1.8734 H 0 0 0 0 0 0 -8.2614 10.3926 0.6403 H 0 0 0 0 0 0 -7.7645 8.7321 0.9393 H 0 0 0 0 0 0 -4.9907 11.4775 -0.9409 H 0 0 0 0 0 0 -6.5939 12.0429 -0.4899 H 0 0 0 0 0 0 -5.4115 11.6823 0.7524 H 0 0 0 0 0 0 3.6703 -0.5405 1.3001 H 0 0 0 0 0 0 4.8089 0.5880 0.5406 H 0 0 0 0 0 0 4.7575 0.4279 2.2974 H 0 0 0 0 0 0 1 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 7 2 0 0 0 6 25 1 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 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 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 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01438912 > 13.606 > 8.80267e-05 > 1 > ZINC01438912-433 $$$$ ZINC01462487 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 9.7113 0.3210 -0.2986 C 0 0 0 0 0 0 8.3571 -0.3884 -0.3456 C 0 0 0 0 0 0 8.5866 -1.7891 -0.3149 O 0 0 0 0 0 0 7.4929 -2.6306 -0.3614 C 0 0 0 0 0 0 6.1455 -2.1975 -0.4171 C 0 0 0 0 0 0 5.0895 -3.1313 -0.4648 C 0 0 0 0 0 0 5.3855 -4.5110 -0.4360 C 0 0 0 0 0 0 6.7202 -4.9592 -0.3865 C 0 0 0 0 0 0 7.7654 -4.0118 -0.3465 C 0 0 0 0 0 0 9.0702 -4.3969 -0.2830 O 0 0 0 0 0 0 7.0079 -6.4505 -0.3723 C 0 0 0 0 0 0 7.1584 -7.0060 1.0284 C 0 0 0 0 0 0 6.6404 -8.1715 1.4459 C 0 0 0 0 0 0 3.7022 -2.6362 -0.4872 C 0 0 0 0 0 0 2.6720 -2.9484 -1.3173 C 0 0 0 0 0 0 2.7958 -3.8052 -2.5089 C 0 0 0 0 0 0 3.8364 -4.3006 -2.9332 O 0 0 0 0 0 0 1.6716 -4.0532 -3.1866 N 0 0 0 0 0 0 0.4494 -3.5778 -2.9301 C 0 0 0 0 0 0 -0.4842 -3.9153 -3.6550 O 0 0 0 0 0 0 0.3131 -2.7360 -1.8720 N 0 0 0 0 0 0 1.3396 -2.3737 -1.0495 C 0 0 0 0 0 0 1.1447 -1.5963 -0.1072 O 0 0 0 0 0 0 -0.9837 -2.1952 -1.6177 C 0 0 0 0 0 0 -1.8519 -2.8396 -0.6935 C 0 0 0 0 0 0 -3.1385 -2.3177 -0.4296 C 0 0 0 0 0 0 -3.5239 -1.1505 -1.1069 C 0 0 0 0 0 0 -2.6855 -0.5214 -2.0036 C 0 0 0 0 0 0 -1.4025 -1.0158 -2.2863 C 0 0 0 0 0 0 -3.3025 0.5760 -2.5104 O 0 0 0 0 0 0 -4.5677 0.6201 -1.9017 C 0 0 0 0 0 0 -4.6934 -0.4681 -1.0225 O 0 0 0 0 0 0 10.2552 0.0646 0.6108 H 0 0 0 0 0 0 10.3299 0.0386 -1.1507 H 0 0 0 0 0 0 9.5858 1.4036 -0.3199 H 0 0 0 0 0 0 7.8278 -0.1084 -1.2578 H 0 0 0 0 0 0 7.7528 -0.0822 0.5099 H 0 0 0 0 0 0 5.8991 -1.1473 -0.4254 H 0 0 0 0 0 0 4.5862 -5.2369 -0.4558 H 0 0 0 0 0 0 9.6023 -3.6127 -0.2767 H 0 0 0 0 0 0 6.2248 -6.9859 -0.9101 H 0 0 0 0 0 0 7.9331 -6.6382 -0.9187 H 0 0 0 0 0 0 7.7459 -6.4072 1.7107 H 0 0 0 0 0 0 6.0584 -8.7974 0.7853 H 0 0 0 0 0 0 6.7938 -8.5155 2.4584 H 0 0 0 0 0 0 3.4888 -1.9829 0.3477 H 0 0 0 0 0 0 1.7567 -4.6558 -3.9895 H 0 0 0 0 0 0 -1.5338 -3.7364 -0.1823 H 0 0 0 0 0 0 -3.8063 -2.7976 0.2700 H 0 0 0 0 0 0 -0.7654 -0.5054 -2.9927 H 0 0 0 0 0 0 -4.6746 1.5529 -1.3467 H 0 0 0 0 0 0 -5.3436 0.5641 -2.6662 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 14 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 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 2 0 0 0 12 43 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 46 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 47 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 48 1 0 0 0 26 27 1 0 0 0 26 49 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 50 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC01462487 > 3.73594 > 9.75632e-05 > 1 > ZINC01462487-434 $$$$ ZINC01475227 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.0393 6.6970 9.0812 C 0 0 0 0 0 0 -3.4376 7.8984 8.3258 C 0 0 0 0 0 0 -2.4388 8.5965 9.2742 C 0 0 0 0 0 0 -4.5548 8.9080 7.9965 C 0 0 0 0 0 0 -2.7840 7.4102 7.0201 C 0 0 0 0 0 0 -3.5736 6.7501 6.0498 C 0 0 0 0 0 0 -3.0101 6.2897 4.8440 C 0 0 0 0 0 0 -1.6389 6.4785 4.5773 C 0 0 0 0 0 0 -0.8422 7.1366 5.5397 C 0 0 0 0 0 0 -1.4071 7.5966 6.7453 C 0 0 0 0 0 0 -1.0760 5.9863 3.3104 C 0 0 0 0 0 0 0.1652 6.1298 3.0086 N 0 0 0 0 0 0 0.5650 5.6305 1.8171 N 0 0 0 0 0 0 1.8289 5.6519 1.3702 C 0 0 0 0 0 0 2.7695 6.1506 1.9849 O 0 0 0 0 0 0 2.0762 4.9911 0.0160 C 0 0 0 0 0 0 2.2770 3.5557 0.1554 N 0 0 0 0 0 0 3.4650 2.9256 0.2582 C 0 0 0 0 0 0 3.3988 1.5958 0.3514 N 0 0 0 0 0 0 2.0277 1.3640 0.3291 C 0 0 0 0 0 0 1.3399 2.5230 0.2243 C 0 0 0 0 0 0 -0.1203 2.5761 0.2115 C 0 0 0 0 0 0 -0.7062 3.6639 0.1729 O 0 0 0 0 0 0 -0.7326 1.3586 0.2669 N 0 0 0 0 0 0 -0.0696 0.1517 0.3631 C 0 0 0 0 0 0 -0.6947 -0.9114 0.4157 O 0 0 0 0 0 0 1.3009 0.1526 0.4029 N 0 0 0 0 0 0 2.0333 -1.1117 0.5169 C 0 0 0 0 0 0 -2.2076 1.3106 0.2434 C 0 0 0 0 0 0 -3.2734 5.9551 9.3109 H 0 0 0 0 0 0 -4.4906 7.0046 10.0249 H 0 0 0 0 0 0 -4.8162 6.1948 8.5050 H 0 0 0 0 0 0 -1.9937 9.4788 8.8126 H 0 0 0 0 0 0 -2.9289 8.9311 10.1892 H 0 0 0 0 0 0 -1.6318 7.9268 9.5740 H 0 0 0 0 0 0 -5.3455 8.4651 7.3913 H 0 0 0 0 0 0 -5.0242 9.2930 8.9024 H 0 0 0 0 0 0 -4.1610 9.7617 7.4435 H 0 0 0 0 0 0 -4.6270 6.5900 6.2239 H 0 0 0 0 0 0 -3.6425 5.7895 4.1250 H 0 0 0 0 0 0 0.2123 7.2938 5.3595 H 0 0 0 0 0 0 -0.7520 8.0923 7.4444 H 0 0 0 0 0 0 -1.7535 5.4838 2.6174 H 0 0 0 0 0 0 -0.1483 5.1710 1.2588 H 0 0 0 0 0 0 2.9662 5.4311 -0.4359 H 0 0 0 0 0 0 1.2505 5.1859 -0.6683 H 0 0 0 0 0 0 4.4075 3.4555 0.2534 H 0 0 0 0 0 0 1.8168 -1.7557 -0.3364 H 0 0 0 0 0 0 3.1134 -0.9697 0.5559 H 0 0 0 0 0 0 1.7402 -1.6423 1.4238 H 0 0 0 0 0 0 -2.5558 0.6613 -0.5619 H 0 0 0 0 0 0 -2.5850 0.9036 1.1828 H 0 0 0 0 0 0 -2.6926 2.2762 0.0943 H 0 0 0 0 0 0 1 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 12 2 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 21 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 21 2 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 29 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01475227 > 3.274 > 5.33141e-05 > 1 > ZINC01475227-435 $$$$ ZINC01475227 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.5482 7.5493 9.2236 C 0 0 0 0 0 0 -3.3847 8.4294 8.7261 C 0 0 0 0 0 0 -2.2849 8.4096 9.8099 C 0 0 0 0 0 0 -3.8706 9.8848 8.5789 C 0 0 0 0 0 0 -2.8930 7.9105 7.3622 C 0 0 0 0 0 0 -3.7893 7.8682 6.2690 C 0 0 0 0 0 0 -3.3754 7.4016 5.0065 C 0 0 0 0 0 0 -2.0506 6.9638 4.8048 C 0 0 0 0 0 0 -1.1481 7.0023 5.8904 C 0 0 0 0 0 0 -1.5636 7.4696 7.1526 C 0 0 0 0 0 0 -1.6450 6.4809 3.4753 C 0 0 0 0 0 0 -0.4552 6.0573 3.2323 N 0 0 0 0 0 0 -0.1863 5.6346 1.9752 N 0 0 0 0 0 0 1.0142 5.1779 1.5927 C 0 0 0 0 0 0 1.9923 5.0940 2.3373 O 0 0 0 0 0 0 1.1598 4.6912 0.1479 C 0 0 0 0 0 0 1.8268 3.3717 0.1005 N 0 0 0 0 0 0 3.1501 3.2313 0.3436 C 0 0 0 0 0 0 2.2932 1.2244 0.0072 C 0 0 0 0 0 0 1.2948 2.1196 -0.0941 C 0 0 0 0 0 0 -0.1059 1.6528 -0.3317 C 0 0 0 0 0 0 -1.0232 2.4727 -0.3879 O 0 0 0 0 0 0 -0.2472 0.3020 -0.4655 N 0 0 0 0 0 0 0.7793 -0.6110 -0.3738 C 0 0 0 0 0 0 0.5775 -1.8172 -0.5022 O 0 0 0 0 0 0 2.0493 -0.1591 -0.1331 N 0 0 0 0 0 0 3.1501 -1.1245 -0.0213 C 0 0 0 0 0 0 -1.5973 -0.2412 -0.7164 C 0 0 0 0 0 0 -4.2395 6.5077 9.3203 H 0 0 0 0 0 0 -4.9055 7.8763 10.2008 H 0 0 0 0 0 0 -5.4030 7.5746 8.5481 H 0 0 0 0 0 0 -1.4381 9.0407 9.5375 H 0 0 0 0 0 0 -2.6621 8.7817 10.7631 H 0 0 0 0 0 0 -1.9129 7.4002 9.9895 H 0 0 0 0 0 0 -4.7071 9.9728 7.8859 H 0 0 0 0 0 0 -4.2047 10.2920 9.5339 H 0 0 0 0 0 0 -3.0725 10.5301 8.2100 H 0 0 0 0 0 0 -4.8105 8.1976 6.3916 H 0 0 0 0 0 0 -4.0885 7.3851 4.1950 H 0 0 0 0 0 0 -0.1257 6.6749 5.7642 H 0 0 0 0 0 0 -0.8337 7.4794 7.9469 H 0 0 0 0 0 0 -2.3969 6.4920 2.6844 H 0 0 0 0 0 0 -0.9563 5.6745 1.3234 H 0 0 0 0 0 0 1.7686 5.4073 -0.4063 H 0 0 0 0 0 0 0.1952 4.6419 -0.3559 H 0 0 0 0 0 0 3.8314 4.0348 0.5950 H 0 0 0 0 0 0 3.2327 -1.7198 -0.9333 H 0 0 0 0 0 0 4.1191 -0.6578 0.1496 H 0 0 0 0 0 0 2.9695 -1.8159 0.8047 H 0 0 0 0 0 0 -1.6099 -0.8297 -1.6359 H 0 0 0 0 0 0 -1.8996 -0.9004 0.0994 H 0 0 0 0 0 0 -2.3814 0.5108 -0.8198 H 0 0 0 0 0 0 3.4451 1.9157 0.2809 N 0 3 0 0 0 0 4.3634 1.5207 0.4509 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 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 16 45 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 18 46 1 0 0 0 18 53 2 0 0 0 19 26 1 0 0 0 19 20 2 0 0 0 19 53 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 28 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC01475227 > 40.3471 > 6.10346e-05 > 1 > ZINC01475227-436 $$$$ ZINC01475261 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.1464 0.3106 0.3568 C 0 0 0 0 0 0 -0.7500 1.4792 -0.0789 C 0 0 0 0 0 0 -0.0177 2.4310 -1.0364 C 0 0 0 0 0 0 -1.3173 2.2243 1.1219 C 0 0 0 0 0 0 -0.4607 2.8856 2.0278 C 0 0 0 0 0 0 -0.9905 3.5734 3.1368 C 0 0 0 0 0 0 -2.3863 3.6103 3.3567 C 0 0 0 0 0 0 -3.2404 2.9479 2.4490 C 0 0 0 0 0 0 -2.7105 2.2598 1.3397 C 0 0 0 0 0 0 -2.9697 4.3215 4.5049 C 0 0 0 0 0 0 -2.2470 4.9418 5.3681 N 0 0 0 0 0 0 -2.8995 5.5626 6.3769 N 0 0 0 0 0 0 -2.3040 6.2919 7.3314 C 0 0 0 0 0 0 -1.0891 6.4621 7.4124 O 0 0 0 0 0 0 -3.2290 6.9483 8.3537 C 0 0 0 0 0 0 -3.7382 8.2225 7.8665 N 0 0 0 0 0 0 -3.2122 9.4381 8.1203 C 0 0 0 0 0 0 -3.8706 10.4676 7.5836 N 0 0 0 0 0 0 -4.9048 9.8360 6.9011 C 0 0 0 0 0 0 -4.8364 8.4940 7.0481 C 0 0 0 0 0 0 -5.7812 7.5806 6.4091 C 0 0 0 0 0 0 -5.6442 6.3576 6.5246 O 0 0 0 0 0 0 -6.7652 8.1938 5.6906 N 0 0 0 0 0 0 -6.8787 9.5594 5.5241 C 0 0 0 0 0 0 -7.7953 10.0409 4.8520 O 0 0 0 0 0 0 -5.9510 10.3763 6.1171 N 0 0 0 0 0 0 -6.0376 11.8296 5.9490 C 0 0 0 0 0 0 -7.7765 7.3526 5.0212 C 0 0 0 0 0 0 1.0205 0.6558 0.9094 H 0 0 0 0 0 0 -0.3999 -0.3804 0.9996 H 0 0 0 0 0 0 0.5028 -0.2541 -0.5050 H 0 0 0 0 0 0 -1.5883 1.0515 -0.6311 H 0 0 0 0 0 0 0.3360 1.9026 -1.9219 H 0 0 0 0 0 0 -0.6793 3.2300 -1.3726 H 0 0 0 0 0 0 0.8471 2.8953 -0.5620 H 0 0 0 0 0 0 0.6089 2.8694 1.8775 H 0 0 0 0 0 0 -0.3159 4.0734 3.8181 H 0 0 0 0 0 0 -4.3106 2.9622 2.5966 H 0 0 0 0 0 0 -3.3816 1.7593 0.6569 H 0 0 0 0 0 0 -4.0565 4.3101 4.6079 H 0 0 0 0 0 0 -3.9130 5.4973 6.3657 H 0 0 0 0 0 0 -4.0592 6.2889 8.6068 H 0 0 0 0 0 0 -2.6733 7.1186 9.2768 H 0 0 0 0 0 0 -2.3267 9.5745 8.7257 H 0 0 0 0 0 0 -5.9905 12.0951 4.8920 H 0 0 0 0 0 0 -6.9803 12.2040 6.3499 H 0 0 0 0 0 0 -5.2312 12.3601 6.4556 H 0 0 0 0 0 0 -7.7048 7.4692 3.9387 H 0 0 0 0 0 0 -7.6960 6.2860 5.2351 H 0 0 0 0 0 0 -8.7821 7.6536 5.3203 H 0 0 0 0 0 0 1 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 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 12 1 0 0 0 12 13 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 15 43 1 0 0 0 16 20 1 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 19 26 1 0 0 0 19 20 2 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 28 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 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 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01475261 > 3.93167 > 9.52409e-05 > 1 > ZINC01475261-437 $$$$ ZINC01475261 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 1.2865 0.4516 0.3566 C 0 0 0 0 0 0 -0.0949 0.9664 -0.0744 C 0 0 0 0 0 0 -0.0011 1.8871 -1.3001 C 0 0 0 0 0 0 -0.8219 1.6451 1.0790 C 0 0 0 0 0 0 -0.2934 2.8090 1.6766 C 0 0 0 0 0 0 -0.9692 3.4317 2.7440 C 0 0 0 0 0 0 -2.1851 2.8988 3.2303 C 0 0 0 0 0 0 -2.7109 1.7342 2.6303 C 0 0 0 0 0 0 -2.0348 1.1118 1.5626 C 0 0 0 0 0 0 -2.9146 3.5262 4.3437 C 0 0 0 0 0 0 -2.4948 4.5944 4.9243 N 0 0 0 0 0 0 -3.2416 5.0900 5.9382 N 0 0 0 0 0 0 -2.9099 6.1902 6.6278 C 0 0 0 0 0 0 -1.8996 6.8625 6.4144 O 0 0 0 0 0 0 -3.8748 6.6595 7.7206 C 0 0 0 0 0 0 -4.1437 8.1091 7.6002 N 0 0 0 0 0 0 -3.2184 9.0373 7.9354 C 0 0 0 0 0 0 -4.9931 10.0859 7.1442 C 0 0 0 0 0 0 -5.2407 8.7650 7.0951 C 0 0 0 0 0 0 -6.5245 8.2667 6.5121 C 0 0 0 0 0 0 -6.7326 7.0552 6.4356 O 0 0 0 0 0 0 -7.3837 9.2416 6.0954 N 0 0 0 0 0 0 -7.1324 10.5938 6.1587 C 0 0 0 0 0 0 -7.9539 11.4177 5.7604 O 0 0 0 0 0 0 -5.9396 11.0232 6.6762 N 0 0 0 0 0 0 -5.6555 12.4625 6.7376 C 0 0 0 0 0 0 -8.6812 8.8346 5.5194 C 0 0 0 0 0 0 1.9455 1.2652 0.6601 H 0 0 0 0 0 0 1.2009 -0.2370 1.1978 H 0 0 0 0 0 0 1.7773 -0.0839 -0.4566 H 0 0 0 0 0 0 -0.6820 0.0960 -0.3721 H 0 0 0 0 0 0 0.4685 1.3751 -2.1405 H 0 0 0 0 0 0 -0.9919 2.2076 -1.6237 H 0 0 0 0 0 0 0.5851 2.7820 -1.0906 H 0 0 0 0 0 0 0.6354 3.2293 1.3191 H 0 0 0 0 0 0 -0.5435 4.3211 3.1867 H 0 0 0 0 0 0 -3.6377 1.3058 2.9834 H 0 0 0 0 0 0 -2.4531 0.2205 1.1172 H 0 0 0 0 0 0 -3.8409 3.0507 4.6705 H 0 0 0 0 0 0 -4.0871 4.5811 6.1515 H 0 0 0 0 0 0 -4.8100 6.1013 7.6941 H 0 0 0 0 0 0 -3.4228 6.4707 8.6957 H 0 0 0 0 0 0 -2.2224 8.8266 8.3050 H 0 0 0 0 0 0 -5.6645 12.8969 5.7356 H 0 0 0 0 0 0 -6.4177 12.9796 7.3246 H 0 0 0 0 0 0 -4.6900 12.6942 7.1851 H 0 0 0 0 0 0 -9.5061 9.2875 6.0729 H 0 0 0 0 0 0 -8.7588 9.1685 4.4831 H 0 0 0 0 0 0 -8.8639 7.7587 5.5174 H 0 0 0 0 0 0 -3.7359 10.2541 7.6647 N 0 3 0 0 0 0 -3.2456 11.1323 7.7937 H 0 0 0 0 0 0 1 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 12 1 0 0 0 12 13 1 0 0 0 12 40 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 15 42 1 0 0 0 16 19 1 0 0 0 16 17 1 0 0 0 17 43 1 0 0 0 17 50 2 0 0 0 18 25 1 0 0 0 18 19 2 0 0 0 18 50 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 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 44 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 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC01475261 > 41.0053 > 6.58518e-05 > 1 > ZINC01475261-438 $$$$ ZINC01485730 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 3.5884 3.3492 -0.8681 C 0 0 0 0 0 0 3.5333 1.9560 -0.6049 O 0 0 0 0 0 0 2.3013 1.3762 -0.3817 C 0 0 0 0 0 0 1.0830 2.0972 -0.3789 C 0 0 0 0 0 0 -0.1400 1.4474 -0.1300 C 0 0 0 0 0 0 -0.1833 0.0539 0.1087 C 0 0 0 0 0 0 1.0392 -0.6596 0.0850 C 0 0 0 0 0 0 2.2794 -0.0134 -0.1342 C 0 0 0 0 0 0 3.4940 -0.6703 -0.1249 O 0 0 0 0 0 0 3.5810 -1.9704 0.4475 C 0 0 0 0 0 0 3.3758 -1.9810 1.9672 C 0 0 0 0 0 0 4.1014 -3.2389 2.4585 C 0 0 0 0 0 0 5.1332 -3.5888 1.3739 C 0 0 0 0 0 0 5.0034 -2.5049 0.2974 C 0 0 0 0 0 0 -1.4975 -0.7022 0.3976 C 0 0 0 0 0 0 -1.7516 -1.7276 -0.7429 C 0 0 0 0 0 0 -3.0658 -2.5285 -0.6101 C 0 0 0 0 0 0 -4.2644 -1.6131 -0.3755 C 0 0 0 0 0 0 -5.3304 -1.7852 -0.9580 O 0 0 0 0 0 0 -4.0847 -0.4965 0.6493 C 0 0 0 0 0 0 -2.7399 0.2353 0.4497 C 0 0 0 0 0 0 -1.3477 -1.3955 1.6997 C 0 0 0 0 0 0 -1.1391 -1.9790 2.7516 C 0 0 0 0 0 0 -0.8051 -2.6804 3.9762 C 0 0 0 0 0 0 -1.7869 -2.9250 4.9459 C 0 0 0 0 0 0 -1.3615 -3.6093 6.0918 C 0 0 0 0 0 0 -0.0870 -4.0037 6.2493 N 0 0 0 0 0 0 0.7367 -3.7192 5.2628 C 0 0 0 0 0 0 0.4658 -3.0831 4.1429 N 0 0 0 0 0 0 2.0213 -4.1177 5.4238 N 0 0 0 0 0 0 4.6255 3.6424 -1.0303 H 0 0 0 0 0 0 3.0285 3.6075 -1.7679 H 0 0 0 0 0 0 3.2103 3.9292 -0.0253 H 0 0 0 0 0 0 1.0596 3.1605 -0.5577 H 0 0 0 0 0 0 -1.0319 2.0537 -0.1273 H 0 0 0 0 0 0 1.0096 -1.7223 0.2605 H 0 0 0 0 0 0 2.9075 -2.6729 -0.0453 H 0 0 0 0 0 0 3.8450 -1.0966 2.4006 H 0 0 0 0 0 0 2.3256 -1.9677 2.2594 H 0 0 0 0 0 0 3.3920 -4.0599 2.5750 H 0 0 0 0 0 0 4.5705 -3.0711 3.4285 H 0 0 0 0 0 0 4.9037 -4.5672 0.9494 H 0 0 0 0 0 0 6.1476 -3.6364 1.7716 H 0 0 0 0 0 0 5.2061 -2.8775 -0.7071 H 0 0 0 0 0 0 5.7155 -1.7032 0.4997 H 0 0 0 0 0 0 -1.7632 -1.2000 -1.6984 H 0 0 0 0 0 0 -0.9260 -2.4363 -0.8154 H 0 0 0 0 0 0 -3.0039 -3.2298 0.2216 H 0 0 0 0 0 0 -3.2402 -3.1193 -1.5095 H 0 0 0 0 0 0 -4.1451 -0.9310 1.6467 H 0 0 0 0 0 0 -4.9140 0.2051 0.5583 H 0 0 0 0 0 0 -2.6231 0.9779 1.2405 H 0 0 0 0 0 0 -2.8156 0.7933 -0.4850 H 0 0 0 0 0 0 -2.8119 -2.6079 4.8250 H 0 0 0 0 0 0 -2.0492 -3.8398 6.8920 H 0 0 0 0 0 0 2.2929 -4.3666 6.3597 H 0 0 0 0 0 0 2.6999 -3.6757 4.8277 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 15 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 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 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 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 21 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 3 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 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC01485730 > -117.892 > 9.73593e-05 > 1 > ZINC01485730-439 $$$$ ZINC01504693 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.2473 4.2893 -3.0767 C 0 0 0 0 0 0 -1.6245 3.6243 -2.9738 C 0 0 0 0 0 0 -1.7118 2.3094 -3.7638 C 0 0 0 0 0 0 -3.0717 1.6503 -3.6051 C 0 0 0 0 0 0 -3.3082 0.8542 -2.4681 C 0 0 0 0 0 0 -4.5651 0.2643 -2.2174 C 0 0 0 0 0 0 -5.5974 0.4658 -3.1734 C 0 0 0 0 0 0 -5.3517 1.2316 -4.3336 C 0 0 0 0 0 0 -4.0967 1.8487 -4.5556 C 0 0 0 0 0 0 -3.8147 2.6383 -5.6509 O 0 0 0 0 0 0 -4.8577 2.9085 -6.5757 C 0 0 0 0 0 0 -6.8364 -0.1166 -3.0404 O 0 0 0 0 0 0 -7.7521 0.4331 -2.2214 C 0 0 0 0 0 0 -7.6287 1.4835 -1.5923 O 0 0 0 0 0 0 -9.0176 -0.4029 -2.1245 C 0 0 0 0 0 0 -4.7591 -0.5116 -0.9692 C 0 0 0 0 0 0 -4.4900 0.0101 0.3221 C 0 0 0 0 0 0 -4.7386 -0.8750 1.3916 C 0 0 0 0 0 0 -5.1801 -2.1300 1.1987 N 0 0 0 0 0 0 -5.3819 -2.4891 -0.0495 C 0 0 0 0 0 0 -5.1943 -1.7776 -1.1365 N 0 0 0 0 0 0 -5.8335 -3.7505 -0.2371 N 0 0 0 0 0 0 -4.5286 -0.4655 2.8364 C 0 0 0 0 0 0 -3.9982 1.3833 0.5409 C 0 0 0 0 0 0 -4.8504 2.4922 0.3526 C 0 0 0 0 0 0 -4.3691 3.8045 0.5162 C 0 0 0 0 0 0 -3.0275 4.0291 0.8733 C 0 0 0 0 0 0 -2.1577 2.9235 1.0541 C 0 0 0 0 0 0 -2.6533 1.6145 0.9055 C 0 0 0 0 0 0 -0.8298 3.1013 1.3687 O 0 0 0 0 0 0 -0.3430 4.4164 1.1263 C 0 0 0 0 0 0 -1.3350 5.4421 1.6967 C 0 0 0 0 0 0 -2.5834 5.3229 1.0241 O 0 0 0 0 0 0 0.0022 4.5201 -4.1128 H 0 0 0 0 0 0 -0.2255 5.2230 -2.5142 H 0 0 0 0 0 0 0.5341 3.6420 -2.6776 H 0 0 0 0 0 0 -2.3891 4.3139 -3.3342 H 0 0 0 0 0 0 -1.8535 3.4369 -1.9239 H 0 0 0 0 0 0 -0.9441 1.6160 -3.4187 H 0 0 0 0 0 0 -1.5006 2.4869 -4.8189 H 0 0 0 0 0 0 -2.5142 0.7114 -1.7506 H 0 0 0 0 0 0 -6.1613 1.3430 -5.0373 H 0 0 0 0 0 0 -5.6988 3.4090 -6.0940 H 0 0 0 0 0 0 -4.4831 3.5717 -7.3554 H 0 0 0 0 0 0 -5.2070 1.9958 -7.0600 H 0 0 0 0 0 0 -8.7811 -1.3902 -1.7278 H 0 0 0 0 0 0 -9.7380 0.0756 -1.4615 H 0 0 0 0 0 0 -9.4702 -0.5191 -3.1086 H 0 0 0 0 0 0 -5.7265 -4.3738 0.5446 H 0 0 0 0 0 0 -5.7266 -4.1211 -1.1656 H 0 0 0 0 0 0 -5.0375 0.4762 3.0421 H 0 0 0 0 0 0 -4.9206 -1.2174 3.5219 H 0 0 0 0 0 0 -3.4664 -0.3375 3.0418 H 0 0 0 0 0 0 -5.8829 2.3438 0.0704 H 0 0 0 0 0 0 -5.0323 4.6431 0.3650 H 0 0 0 0 0 0 -1.9782 0.7826 1.0426 H 0 0 0 0 0 0 0.6323 4.5253 1.6007 H 0 0 0 0 0 0 -0.2009 4.5677 0.0554 H 0 0 0 0 0 0 -1.4756 5.2915 2.7680 H 0 0 0 0 0 0 -0.9558 6.4548 1.5593 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 3 39 1 0 0 0 3 40 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 24 1 0 0 0 18 19 1 0 0 0 18 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 27 33 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 33 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M END > ZINC01504693 > -93.8098 > 7.88031e-05 > 1 > ZINC01504693-440 $$$$ ZINC01504697 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.5213 1.6041 -4.0560 C 0 0 0 0 0 0 -1.6870 0.8857 -4.7468 C 0 0 0 0 0 0 -2.9896 1.0589 -3.9832 C 0 0 0 0 0 0 -3.2291 0.2416 -2.8616 C 0 0 0 0 0 0 -4.3916 0.3773 -2.0734 C 0 0 0 0 0 0 -5.3470 1.3561 -2.4585 C 0 0 0 0 0 0 -5.1251 2.1546 -3.6010 C 0 0 0 0 0 0 -3.9401 2.0308 -4.3662 C 0 0 0 0 0 0 -3.6585 2.8079 -5.4707 O 0 0 0 0 0 0 -4.5691 3.8392 -5.8220 C 0 0 0 0 0 0 -6.5347 1.5171 -1.7836 O 0 0 0 0 0 0 -6.5680 2.2337 -0.6452 C 0 0 0 0 0 0 -5.6266 2.8466 -0.1429 O 0 0 0 0 0 0 -7.9390 2.2142 0.0106 C 0 0 0 0 0 0 -4.5564 -0.4850 -0.8794 C 0 0 0 0 0 0 -3.5971 -0.5665 0.1621 C 0 0 0 0 0 0 -3.9296 -1.4400 1.2183 C 0 0 0 0 0 0 -5.0658 -2.1584 1.2268 N 0 0 0 0 0 0 -5.8645 -1.9939 0.1961 C 0 0 0 0 0 0 -5.6857 -1.2224 -0.8508 N 0 0 0 0 0 0 -7.0101 -2.7135 0.2138 N 0 0 0 0 0 0 -3.0261 -1.6226 2.4223 C 0 0 0 0 0 0 -2.3456 0.2137 0.1574 C 0 0 0 0 0 0 -2.3640 1.6052 0.3909 C 0 0 0 0 0 0 -1.1749 2.3567 0.3509 C 0 0 0 0 0 0 0.0532 1.7277 0.0794 C 0 0 0 0 0 0 0.0836 0.3319 -0.1709 C 0 0 0 0 0 0 -1.1091 -0.4134 -0.1124 C 0 0 0 0 0 0 1.2596 -0.3155 -0.4744 O 0 0 0 0 0 0 2.3173 0.5494 -0.8729 C 0 0 0 0 0 0 2.4064 1.7326 0.1037 C 0 0 0 0 0 0 1.2008 2.4866 0.0487 O 0 0 0 0 0 0 0.4062 1.4689 -4.6119 H 0 0 0 0 0 0 -0.7135 2.6749 -3.9811 H 0 0 0 0 0 0 -0.3644 1.2234 -3.0463 H 0 0 0 0 0 0 -1.4659 -0.1789 -4.8299 H 0 0 0 0 0 0 -1.7942 1.2472 -5.7698 H 0 0 0 0 0 0 -2.4938 -0.4973 -2.5808 H 0 0 0 0 0 0 -5.8865 2.8722 -3.8623 H 0 0 0 0 0 0 -4.1833 4.3796 -6.6863 H 0 0 0 0 0 0 -5.5438 3.4336 -6.0959 H 0 0 0 0 0 0 -4.6898 4.5587 -5.0109 H 0 0 0 0 0 0 -8.2184 1.1900 0.2573 H 0 0 0 0 0 0 -7.9289 2.8031 0.9274 H 0 0 0 0 0 0 -8.6866 2.6291 -0.6644 H 0 0 0 0 0 0 -7.0311 -3.4860 0.8569 H 0 0 0 0 0 0 -7.4814 -2.8097 -0.6691 H 0 0 0 0 0 0 -2.7582 -0.6550 2.8464 H 0 0 0 0 0 0 -3.5169 -2.2077 3.2004 H 0 0 0 0 0 0 -2.1116 -2.1393 2.1329 H 0 0 0 0 0 0 -3.2966 2.1106 0.5972 H 0 0 0 0 0 0 -1.2054 3.4212 0.5297 H 0 0 0 0 0 0 -1.0708 -1.4751 -0.3067 H 0 0 0 0 0 0 3.2512 -0.0127 -0.8761 H 0 0 0 0 0 0 2.1462 0.8994 -1.8921 H 0 0 0 0 0 0 2.5784 1.3827 1.1226 H 0 0 0 0 0 0 3.2409 2.3820 -0.1607 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 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 15 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 20 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 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC01504697 > -94.7819 > 8.08587e-05 > 1 > ZINC01504697-441 $$$$ ZINC01506626 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 0.9178 3.0264 -2.2522 C 0 0 0 0 0 0 1.0092 1.6790 -1.5660 C 0 0 0 0 0 0 -0.1465 0.8830 -1.4113 C 0 0 0 0 0 0 -0.0600 -0.3707 -0.7733 C 0 0 0 0 0 0 1.1833 -0.8221 -0.2899 C 0 0 0 0 0 0 2.3383 -0.0286 -0.4322 C 0 0 0 0 0 0 2.2508 1.2227 -1.0736 C 0 0 0 0 0 0 1.3035 -2.4321 0.4898 S 0 0 0 0 0 0 2.4615 -2.4378 1.3953 O 0 0 0 0 0 0 -0.0260 -2.8416 0.9638 O 0 0 0 0 0 0 1.6968 -3.4697 -0.8272 N 0 0 1 0 0 0 2.8599 -3.2180 -1.5531 N 0 0 0 0 0 0 2.5915 -2.8659 -2.7622 C 0 0 0 0 0 0 3.6243 -2.4569 -3.7398 C 0 0 0 0 0 0 3.1924 -2.2434 -5.0649 C 0 0 0 0 0 0 4.0764 -1.8444 -6.0843 C 0 0 0 0 0 0 5.4514 -1.6620 -5.7488 C 0 0 0 0 0 0 5.9181 -1.8395 -4.4089 C 0 0 0 0 0 0 4.9943 -2.2485 -3.4196 C 0 0 0 0 0 0 5.4651 -2.4277 -2.1460 O 0 0 0 0 0 0 7.3956 -1.5859 -4.1081 C 0 0 0 0 0 0 8.1464 -0.8019 -5.1684 C 0 0 0 0 0 0 7.7959 -1.4105 -6.5049 C 0 0 0 0 0 0 6.3788 -1.2358 -6.7761 N 0 0 0 0 0 0 5.9592 -1.3626 -8.1624 C 0 0 0 0 0 0 4.5811 -0.7734 -8.3527 C 0 0 0 0 0 0 3.6259 -1.6079 -7.5221 C 0 0 0 0 0 0 0.7651 3.8147 -1.5147 H 0 0 0 0 0 0 1.8334 3.2444 -2.8031 H 0 0 0 0 0 0 0.0876 3.0517 -2.9587 H 0 0 0 0 0 0 -1.1017 1.2291 -1.7799 H 0 0 0 0 0 0 -0.9371 -0.9899 -0.6525 H 0 0 0 0 0 0 3.2849 -0.3913 -0.0573 H 0 0 0 0 0 0 3.1399 1.8272 -1.1854 H 0 0 0 0 0 0 1.6832 -4.4313 -0.4882 H 0 0 0 0 0 0 1.5549 -2.8511 -3.1073 H 0 0 0 0 0 0 2.1524 -2.3875 -5.3188 H 0 0 0 0 0 0 4.7760 -2.7383 -1.5681 H 0 0 0 0 0 0 7.4800 -1.0682 -3.1524 H 0 0 0 0 0 0 7.8658 -2.5596 -3.9702 H 0 0 0 0 0 0 7.8510 0.2482 -5.1486 H 0 0 0 0 0 0 9.2204 -0.8385 -4.9845 H 0 0 0 0 0 0 8.3813 -0.9266 -7.2878 H 0 0 0 0 0 0 8.0492 -2.4718 -6.5280 H 0 0 0 0 0 0 6.6678 -0.8386 -8.8053 H 0 0 0 0 0 0 5.9790 -2.4128 -8.4586 H 0 0 0 0 0 0 4.2892 -0.7838 -9.4031 H 0 0 0 0 0 0 4.5705 0.2669 -8.0238 H 0 0 0 0 0 0 3.4966 -2.5849 -7.9889 H 0 0 0 0 0 0 2.6435 -1.1355 -7.5147 H 0 0 0 0 0 0 1 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 13 2 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 27 1 0 0 0 16 17 1 0 0 0 17 24 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 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 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 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC01506626 > 41.3472 > 8.88953e-05 > 1 > 11_R_8_12_35 > 11_R_8_12_35 > ZINC01506626-442 $$$$ ZINC01508638 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.0481 8.2739 1.5478 C 0 0 0 0 0 0 -1.3858 6.7787 1.5174 C 0 0 0 0 0 0 -1.4503 6.2165 0.0905 C 0 0 0 0 0 0 -1.7709 4.7316 0.0759 C 0 0 0 0 0 0 -0.7103 3.8040 0.1057 C 0 0 0 0 0 0 -0.9470 2.4146 0.0578 C 0 0 0 0 0 0 -2.2888 1.9614 0.0311 C 0 0 0 0 0 0 -3.3532 2.8836 0.0114 C 0 0 0 0 0 0 -3.1089 4.2795 0.0268 C 0 0 0 0 0 0 -4.1068 5.2325 0.0004 O 0 0 0 0 0 0 -5.4547 4.7921 -0.0689 C 0 0 0 0 0 0 -2.5796 0.6271 0.0309 O 0 0 0 0 0 0 0.1996 1.4870 0.0179 C 0 0 0 0 0 0 1.4328 1.5615 -0.7080 C 0 0 0 0 0 0 2.1451 0.4537 -0.3512 C 0 0 0 0 0 0 1.3435 -0.2401 0.5246 N 0 0 0 0 0 0 1.5848 -1.1173 0.9690 H 0 0 0 0 0 0 0.1598 0.3691 0.7466 N 0 0 0 0 0 0 1.8647 2.5715 -1.6664 C 0 0 0 0 0 0 3.0903 2.9348 -2.1528 C 0 0 0 0 0 0 2.8564 4.0014 -3.0672 C 0 0 0 0 0 0 1.5048 4.2122 -3.0843 C 0 0 0 0 0 0 0.8960 3.3253 -2.2491 O 0 0 0 0 0 0 0.6937 5.1834 -3.8133 C 0 0 0 0 0 0 1.1774 6.0001 -4.5986 O 0 0 0 0 0 0 -0.6136 5.0842 -3.5179 O 0 0 0 0 0 0 -1.5396 5.9582 -4.1352 C 0 0 0 0 0 0 -2.9541 5.5984 -3.6720 C 0 0 0 0 0 0 -1.7970 8.8575 1.0117 H 0 0 0 0 0 0 -1.0118 8.6429 2.5731 H 0 0 0 0 0 0 -0.0781 8.4694 1.0897 H 0 0 0 0 0 0 -2.3432 6.6137 2.0139 H 0 0 0 0 0 0 -0.6415 6.2278 2.0938 H 0 0 0 0 0 0 -0.4995 6.3768 -0.4196 H 0 0 0 0 0 0 -2.1950 6.7579 -0.4936 H 0 0 0 0 0 0 0.3069 4.1641 0.1431 H 0 0 0 0 0 0 -4.3555 2.4864 -0.0146 H 0 0 0 0 0 0 -5.7249 4.1973 0.8046 H 0 0 0 0 0 0 -6.1149 5.6589 -0.0939 H 0 0 0 0 0 0 -5.6381 4.2118 -0.9742 H 0 0 0 0 0 0 -1.7892 0.1431 0.2568 H 0 0 0 0 0 0 3.1213 0.1041 -0.6539 H 0 0 0 0 0 0 4.0391 2.4984 -1.8775 H 0 0 0 0 0 0 3.5815 4.5588 -3.6425 H 0 0 0 0 0 0 -1.3061 6.9907 -3.8712 H 0 0 0 0 0 0 -1.4661 5.8705 -5.2203 H 0 0 0 0 0 0 -3.6943 6.2474 -4.1391 H 0 0 0 0 0 0 -3.2005 4.5678 -3.9283 H 0 0 0 0 0 0 -3.0522 5.7042 -2.5919 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 7 8 2 0 0 0 7 12 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 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 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 42 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 19 23 1 0 0 0 19 20 2 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 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 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 > ZINC01508638 > 23.0517 > 7.5814e-05 > 1 > ZINC01508638-443 $$$$ ZINC01508638 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.0255 8.3319 1.3629 C 0 0 0 0 0 0 -1.3246 6.8289 1.4109 C 0 0 0 0 0 0 -1.5211 6.2215 0.0150 C 0 0 0 0 0 0 -1.8003 4.7290 0.0758 C 0 0 0 0 0 0 -0.7147 3.8323 0.0584 C 0 0 0 0 0 0 -0.9045 2.4349 0.0768 C 0 0 0 0 0 0 -2.2315 1.9434 0.1796 C 0 0 0 0 0 0 -3.3228 2.8374 0.2085 C 0 0 0 0 0 0 -3.1222 4.2387 0.1477 C 0 0 0 0 0 0 -4.1466 5.1628 0.1628 O 0 0 0 0 0 0 -5.4845 4.6926 0.2273 C 0 0 0 0 0 0 -2.4861 0.6000 0.2554 O 0 0 0 0 0 0 0.2667 1.5508 0.0086 C 0 0 0 0 0 0 1.4556 1.6054 -0.6740 C 0 0 0 0 0 0 2.1856 0.4572 -0.2536 C 0 0 0 0 0 0 1.5003 -0.2797 0.6095 N 0 0 0 0 0 0 -0.4375 0.0436 1.3037 H 0 0 0 0 0 0 0.3369 0.3937 0.7523 N 0 0 0 0 0 0 1.8987 2.5832 -1.6600 C 0 0 0 0 0 0 3.1267 2.9166 -2.1607 C 0 0 0 0 0 0 2.9044 3.9651 -3.0990 C 0 0 0 0 0 0 1.5560 4.1960 -3.1143 C 0 0 0 0 0 0 0.9380 3.3376 -2.2568 O 0 0 0 0 0 0 0.7541 5.1633 -3.8578 C 0 0 0 0 0 0 1.2422 5.9600 -4.6606 O 0 0 0 0 0 0 -0.5534 5.0870 -3.5514 O 0 0 0 0 0 0 -1.4713 5.9659 -4.1735 C 0 0 0 0 0 0 -2.8907 5.6010 -3.7288 C 0 0 0 0 0 0 -1.8410 8.8813 0.8915 H 0 0 0 0 0 0 -0.8923 8.7338 2.3676 H 0 0 0 0 0 0 -0.1137 8.5356 0.8006 H 0 0 0 0 0 0 -2.2203 6.6574 2.0096 H 0 0 0 0 0 0 -0.5092 6.3152 1.9219 H 0 0 0 0 0 0 -0.6321 6.3881 -0.5949 H 0 0 0 0 0 0 -2.3351 6.7290 -0.5034 H 0 0 0 0 0 0 0.2900 4.2253 0.0129 H 0 0 0 0 0 0 -4.3178 2.4290 0.2809 H 0 0 0 0 0 0 -5.6664 4.1327 1.1456 H 0 0 0 0 0 0 -6.1645 5.5444 0.2217 H 0 0 0 0 0 0 -5.7303 4.0696 -0.6336 H 0 0 0 0 0 0 -3.3964 0.3755 0.1361 H 0 0 0 0 0 0 3.1679 0.1292 -0.5614 H 0 0 0 0 0 0 4.0692 2.4707 -1.8785 H 0 0 0 0 0 0 3.6357 4.4973 -3.6899 H 0 0 0 0 0 0 -1.2399 6.9957 -3.8979 H 0 0 0 0 0 0 -1.3861 5.8876 -5.2585 H 0 0 0 0 0 0 -3.6246 6.2622 -4.1890 H 0 0 0 0 0 0 -3.1374 4.5772 -4.0108 H 0 0 0 0 0 0 -2.9983 5.6830 -2.6473 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 7 8 2 0 0 0 7 12 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 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 16 2 0 0 0 16 18 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 43 1 0 0 0 21 22 2 0 0 0 21 44 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 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 28 49 1 0 0 0 M END > ZINC01508638 > 19.4144 > 5.32466e-05 > 1 > ZINC01508638-444 $$$$ ZINC01508638 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.0255 8.3319 1.3629 C 0 0 0 0 0 0 -1.3246 6.8289 1.4109 C 0 0 0 0 0 0 -1.5211 6.2215 0.0150 C 0 0 0 0 0 0 -1.8003 4.7290 0.0758 C 0 0 0 0 0 0 -0.7147 3.8323 0.0584 C 0 0 0 0 0 0 -0.9045 2.4349 0.0768 C 0 0 0 0 0 0 -2.2315 1.9434 0.1796 C 0 0 0 0 0 0 -3.3228 2.8374 0.2085 C 0 0 0 0 0 0 -3.1222 4.2387 0.1477 C 0 0 0 0 0 0 -4.1466 5.1628 0.1628 O 0 0 0 0 0 0 -5.4845 4.6926 0.2273 C 0 0 0 0 0 0 -2.4861 0.6000 0.2554 O 0 0 0 0 0 0 0.2667 1.5508 0.0086 C 0 0 0 0 0 0 1.4556 1.6054 -0.6740 C 0 0 0 0 0 0 2.1856 0.4572 -0.2536 C 0 0 0 0 0 0 1.5003 -0.2797 0.6095 N 0 0 0 0 0 0 -0.4375 0.0436 1.3037 H 0 0 0 0 0 0 0.3369 0.3937 0.7523 N 0 0 0 0 0 0 1.8987 2.5832 -1.6600 C 0 0 0 0 0 0 3.1267 2.9166 -2.1607 C 0 0 0 0 0 0 2.9044 3.9651 -3.0990 C 0 0 0 0 0 0 1.5560 4.1960 -3.1143 C 0 0 0 0 0 0 0.9380 3.3376 -2.2568 O 0 0 0 0 0 0 0.7541 5.1633 -3.8578 C 0 0 0 0 0 0 1.2422 5.9600 -4.6606 O 0 0 0 0 0 0 -0.5534 5.0870 -3.5514 O 0 0 0 0 0 0 -1.4713 5.9659 -4.1735 C 0 0 0 0 0 0 -2.8907 5.6010 -3.7288 C 0 0 0 0 0 0 -1.8410 8.8813 0.8915 H 0 0 0 0 0 0 -0.8923 8.7338 2.3676 H 0 0 0 0 0 0 -0.1137 8.5356 0.8006 H 0 0 0 0 0 0 -2.2203 6.6574 2.0096 H 0 0 0 0 0 0 -0.5092 6.3152 1.9219 H 0 0 0 0 0 0 -0.6321 6.3881 -0.5949 H 0 0 0 0 0 0 -2.3351 6.7290 -0.5034 H 0 0 0 0 0 0 0.2900 4.2253 0.0129 H 0 0 0 0 0 0 -4.3178 2.4290 0.2809 H 0 0 0 0 0 0 -5.6664 4.1327 1.1456 H 0 0 0 0 0 0 -6.1645 5.5444 0.2217 H 0 0 0 0 0 0 -5.7303 4.0696 -0.6336 H 0 0 0 0 0 0 -3.3964 0.3755 0.1361 H 0 0 0 0 0 0 3.1679 0.1292 -0.5614 H 0 0 0 0 0 0 4.0692 2.4707 -1.8785 H 0 0 0 0 0 0 3.6357 4.4973 -3.6899 H 0 0 0 0 0 0 -1.2399 6.9957 -3.8979 H 0 0 0 0 0 0 -1.3861 5.8876 -5.2585 H 0 0 0 0 0 0 -3.6246 6.2622 -4.1890 H 0 0 0 0 0 0 -3.1374 4.5772 -4.0108 H 0 0 0 0 0 0 -2.9983 5.6830 -2.6473 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 7 8 2 0 0 0 7 12 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 11 38 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 42 1 0 0 0 15 16 2 0 0 0 16 18 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 43 1 0 0 0 21 22 2 0 0 0 21 44 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 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 28 49 1 0 0 0 M END > ZINC01508638 > 19.4144 > 5.32466e-05 > 1 > ZINC01508638-445 $$$$ ZINC01508848 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 0.3147 0.9899 1.0139 C 0 0 0 0 0 0 -0.7257 1.6597 1.9184 C 0 0 0 0 0 0 -2.1280 1.0547 1.7499 C 0 0 0 0 0 0 -3.1572 1.6641 2.6971 C 0 0 0 0 0 0 -3.5189 0.9201 3.8407 C 0 0 0 0 0 0 -4.4548 1.4072 4.7685 C 0 0 0 0 0 0 -5.0387 2.6725 4.5379 C 0 0 0 0 0 0 -4.6995 3.4256 3.3935 C 0 0 0 0 0 0 -3.7402 2.9421 2.4640 C 0 0 0 0 0 0 -3.3640 3.7742 1.2959 C 0 0 0 0 0 0 -2.6938 5.0151 1.3851 C 0 0 0 0 0 0 -2.4670 5.6790 0.1708 C 0 0 0 0 0 0 -2.8469 5.1649 -1.0140 N 0 0 0 0 0 0 -3.4551 4.0011 -0.9657 C 0 0 0 0 0 0 -3.7448 3.2830 0.0964 N 0 0 0 0 0 0 -3.8355 3.4790 -2.1548 N 0 0 0 0 0 0 -2.2704 5.6269 2.6361 C 0 0 0 0 0 0 -2.5189 6.8920 2.9842 N 0 0 0 0 0 0 -1.9960 7.2221 4.2360 C 0 0 0 0 0 0 -1.3261 6.1835 4.8312 C 0 0 0 0 0 0 -1.3274 4.7518 3.8401 S 0 0 0 0 0 0 -2.2003 8.5998 4.7792 C 0 0 0 0 0 0 -5.2530 4.6740 3.2332 O 0 0 0 0 0 0 -6.5108 4.7991 2.7716 C 0 0 0 0 0 0 -7.2868 3.8810 2.5109 O 0 0 0 0 0 0 -6.9157 6.2530 2.5899 C 0 0 0 0 0 0 -4.7344 0.6068 5.8544 O 0 0 0 0 0 0 -5.7423 1.0345 6.7589 C 0 0 0 0 0 0 0.4026 -0.0749 1.2319 H 0 0 0 0 0 0 1.2983 1.4394 1.1531 H 0 0 0 0 0 0 0.0479 1.0963 -0.0383 H 0 0 0 0 0 0 -0.4110 1.5672 2.9587 H 0 0 0 0 0 0 -0.7488 2.7257 1.6953 H 0 0 0 0 0 0 -2.4634 1.1470 0.7173 H 0 0 0 0 0 0 -2.0770 -0.0200 1.9297 H 0 0 0 0 0 0 -3.0715 -0.0472 4.0197 H 0 0 0 0 0 0 -5.7563 3.0919 5.2255 H 0 0 0 0 0 0 -1.9687 6.6370 0.1426 H 0 0 0 0 0 0 -4.5251 2.7477 -2.1143 H 0 0 0 0 0 0 -3.8607 4.1189 -2.9303 H 0 0 0 0 0 0 -0.8292 6.1706 5.7894 H 0 0 0 0 0 0 -1.7333 9.3467 4.1370 H 0 0 0 0 0 0 -3.2613 8.8402 4.8474 H 0 0 0 0 0 0 -1.7725 8.7063 5.7759 H 0 0 0 0 0 0 -6.0766 6.8352 2.2086 H 0 0 0 0 0 0 -7.7416 6.3285 1.8831 H 0 0 0 0 0 0 -7.2310 6.6761 3.5429 H 0 0 0 0 0 0 -5.4636 1.9655 7.2541 H 0 0 0 0 0 0 -6.7014 1.1650 6.2555 H 0 0 0 0 0 0 -5.8766 0.2779 7.5319 H 0 0 0 0 0 0 1 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 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 27 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 23 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 17 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 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 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 22 42 1 0 0 0 22 43 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 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01508848 > -111.167 > 5.62814e-05 > 1 > ZINC01508848-446 $$$$ ZINC01516550 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.1336 -3.8553 -1.5136 C 0 0 0 0 0 0 -0.1707 -3.0512 -1.4597 C 0 0 0 0 0 0 -0.2182 -2.0809 -0.2707 C 0 0 0 0 0 0 -1.5097 -1.2813 -0.2378 C 0 0 0 0 0 0 -1.5547 -0.0261 -0.8756 C 0 0 0 0 0 0 -2.7190 0.7723 -0.8659 C 0 0 0 0 0 0 -3.8694 0.2693 -0.1971 C 0 0 0 0 0 0 -3.8328 -1.0003 0.4179 C 0 0 0 0 0 0 -2.6554 -1.7861 0.4140 C 0 0 0 0 0 0 -2.5606 -3.0285 1.0061 O 0 0 0 0 0 0 -3.6998 -3.5470 1.6764 C 0 0 0 0 0 0 -5.0655 0.9497 -0.1731 O 0 0 0 0 0 0 -5.2135 2.0320 0.6144 C 0 0 0 0 0 0 -4.3720 2.4892 1.3867 O 0 0 0 0 0 0 -6.5751 2.6869 0.4500 C 0 0 0 0 0 0 -2.6873 2.0888 -1.5452 C 0 0 0 0 0 0 -1.7151 3.0835 -1.3004 C 0 0 0 0 0 0 -1.8150 4.2485 -2.0734 C 0 0 0 0 0 0 -2.7844 4.4211 -2.9923 N 0 0 0 0 0 0 -3.6317 3.4258 -3.1248 C 0 0 0 0 0 0 -3.6437 2.2791 -2.4813 N 0 0 0 0 0 0 -4.6123 3.5992 -4.0416 N 0 0 0 0 0 0 -0.6584 2.9590 -0.3107 C 0 0 0 0 0 0 0.6478 3.0504 -0.5717 N 0 0 0 0 0 0 1.4366 2.8881 0.5693 C 0 0 0 0 0 0 0.7009 2.6808 1.7086 C 0 0 0 0 0 0 -1.0117 2.6850 1.3917 S 0 0 0 0 0 0 2.9254 2.9532 0.4505 C 0 0 0 0 0 0 1.9989 -3.1989 -1.6103 H 0 0 0 0 0 0 1.2647 -4.4539 -0.6116 H 0 0 0 0 0 0 1.1358 -4.5353 -2.3659 H 0 0 0 0 0 0 -1.0161 -3.7382 -1.4004 H 0 0 0 0 0 0 -0.2907 -2.4950 -2.3903 H 0 0 0 0 0 0 0.6256 -1.3912 -0.3172 H 0 0 0 0 0 0 -0.1051 -2.6267 0.6669 H 0 0 0 0 0 0 -0.6736 0.3434 -1.3809 H 0 0 0 0 0 0 -4.7349 -1.3484 0.8954 H 0 0 0 0 0 0 -3.4568 -4.5240 2.0938 H 0 0 0 0 0 0 -4.0044 -2.9027 2.5023 H 0 0 0 0 0 0 -4.5384 -3.6809 0.9918 H 0 0 0 0 0 0 -6.6958 3.0416 -0.5734 H 0 0 0 0 0 0 -7.3676 1.9724 0.6699 H 0 0 0 0 0 0 -6.6711 3.5358 1.1265 H 0 0 0 0 0 0 -1.1139 5.0612 -1.9515 H 0 0 0 0 0 0 -5.0859 2.7656 -4.3451 H 0 0 0 0 0 0 -4.4658 4.3379 -4.7084 H 0 0 0 0 0 0 1.0560 2.5292 2.7165 H 0 0 0 0 0 0 3.2953 2.2050 -0.2506 H 0 0 0 0 0 0 3.2465 3.9306 0.0902 H 0 0 0 0 0 0 3.4128 2.7775 1.4094 H 0 0 0 0 0 0 1 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 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 16 1 0 0 0 7 8 2 0 0 0 7 12 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 11 38 1 0 0 0 11 39 1 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 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 23 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 45 1 0 0 0 22 46 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 28 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC01516550 > -118.414 > 5.03717e-05 > 1 > ZINC01516550-447 $$$$ ZINC01516860 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.1693 2.4655 -1.5703 C 0 0 0 0 0 0 2.1871 1.3859 -1.1417 C 0 0 0 0 0 0 2.4813 0.1669 -0.6298 C 0 0 0 0 0 0 1.3738 -0.8459 -0.2677 C 0 0 2 0 0 0 1.7019 -1.6896 0.9654 C 0 0 0 0 0 0 1.9340 -1.2525 2.2834 C 0 0 0 0 0 0 2.2251 -2.2260 3.2657 C 0 0 0 0 0 0 2.2781 -3.6013 2.9284 C 0 0 0 0 0 0 2.0437 -4.0275 1.6018 C 0 0 0 0 0 0 1.7607 -3.0400 0.6444 C 0 0 0 0 0 0 1.5131 -3.1921 -0.7170 N 0 0 0 0 0 0 1.3035 -2.0044 -1.2951 C 0 0 0 0 0 0 1.0737 -1.8449 -2.4915 O 0 0 0 0 0 0 0.0061 -0.1237 -0.2292 C 0 0 0 0 0 0 -0.1525 1.1060 -0.7948 C 0 0 0 0 0 0 0.8967 1.8087 -1.3253 O 0 0 0 0 0 0 -1.3219 1.8367 -0.9074 N 0 0 0 0 0 0 -1.1703 -0.9080 0.2804 C 0 0 0 0 0 0 -1.1453 -1.6285 1.2781 O 0 0 0 0 0 0 -2.2846 -0.7423 -0.4940 O 0 0 0 0 0 0 -3.5256 -1.4288 -0.2962 C 0 0 0 0 0 0 -4.1767 -1.0508 1.0506 C 0 0 0 0 0 0 -4.4146 -0.9116 -1.4394 C 0 0 0 0 0 0 -3.3583 -2.9553 -0.4484 C 0 0 0 0 0 0 3.9028 -0.1754 -0.3349 C 0 0 0 0 0 0 4.6973 0.5992 0.2027 O 0 0 0 0 0 0 4.2222 -1.4389 -0.6870 O 0 0 0 0 0 0 5.5224 -1.9594 -0.4497 C 0 0 0 0 0 0 5.5648 -2.6277 0.9321 C 0 0 0 0 0 0 5.8321 -2.9521 -1.5758 C 0 0 0 0 0 0 3.9478 2.0529 -2.2125 H 0 0 0 0 0 0 2.6594 3.2523 -2.1265 H 0 0 0 0 0 0 3.6404 2.9203 -0.6985 H 0 0 0 0 0 0 1.8871 -0.2033 2.5369 H 0 0 0 0 0 0 2.4036 -1.9170 4.2856 H 0 0 0 0 0 0 2.4977 -4.3309 3.6940 H 0 0 0 0 0 0 2.0840 -5.0743 1.3392 H 0 0 0 0 0 0 1.5098 -4.0767 -1.1972 H 0 0 0 0 0 0 -2.1995 1.3355 -0.8499 H 0 0 0 0 0 0 -1.3325 2.6351 -1.5256 H 0 0 0 0 0 0 -4.2609 0.0305 1.1615 H 0 0 0 0 0 0 -5.1797 -1.4700 1.1332 H 0 0 0 0 0 0 -3.6078 -1.4242 1.9020 H 0 0 0 0 0 0 -3.9769 -1.1350 -2.4134 H 0 0 0 0 0 0 -5.4045 -1.3682 -1.4125 H 0 0 0 0 0 0 -4.5502 0.1689 -1.3821 H 0 0 0 0 0 0 -2.7631 -3.3866 0.3565 H 0 0 0 0 0 0 -4.3243 -3.4604 -0.4334 H 0 0 0 0 0 0 -2.8685 -3.2072 -1.3896 H 0 0 0 0 0 0 6.2647 -1.1603 -0.4879 H 0 0 0 0 0 0 4.8465 -3.4443 0.9997 H 0 0 0 0 0 0 6.5546 -3.0327 1.1421 H 0 0 0 0 0 0 5.3274 -1.9126 1.7206 H 0 0 0 0 0 0 5.1093 -3.7682 -1.5936 H 0 0 0 0 0 0 5.8005 -2.4587 -2.5476 H 0 0 0 0 0 0 6.8256 -3.3844 -1.4562 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 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 11 38 1 0 0 0 12 13 2 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 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 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01516860 > 4_S_12_14_3_5 > 22.9118 > 9.88838e-05 > 1 > 4_S_12_14_3_5 > 4_S_12_14_3_5 > ZINC01516860-448 $$$$ ZINC01535832 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.3211 7.2661 3.7459 C 0 0 0 0 0 0 -6.2658 6.2982 3.1981 C 0 0 0 0 0 0 -6.8877 5.0876 2.4864 C 0 0 0 0 0 0 -5.8303 4.1203 1.9396 C 0 0 0 0 0 0 -6.6027 2.7030 1.1081 S 0 0 0 0 0 0 -5.2679 1.6197 0.6359 C 0 0 0 0 0 0 -3.8792 2.0119 0.8117 C 0 0 0 0 0 0 -2.8329 1.2261 0.4601 C 0 0 0 0 0 0 -3.1177 -0.1210 -0.0713 C 0 0 0 0 0 0 -2.2997 -0.9881 -0.3735 O 0 0 0 0 0 0 -4.4236 -0.4218 -0.2243 N 0 0 0 0 0 0 -4.6245 -1.3268 -0.6132 H 0 0 0 0 0 0 -5.5061 0.3909 0.1242 C 0 0 0 0 0 0 -6.8408 -0.1547 -0.1680 C 0 0 0 0 0 0 -7.6745 0.4620 -1.1184 C 0 0 0 0 0 0 -8.9364 -0.0879 -1.4068 C 0 0 0 0 0 0 -9.3760 -1.2671 -0.7534 C 0 0 0 0 0 0 -8.5333 -1.8940 0.1952 C 0 0 0 0 0 0 -7.2632 -1.3317 0.4789 C 0 0 0 0 0 0 -9.0115 -3.0408 0.7967 O 0 0 0 0 0 0 -8.2026 -3.6843 1.7695 C 0 0 0 0 0 0 -8.9605 -4.9110 2.2881 C 0 0 0 0 0 0 -8.1739 -5.6876 3.3510 C 0 0 0 0 0 0 -10.6006 -1.8579 -0.9906 O 0 0 0 0 0 0 -11.4757 -1.2462 -1.9250 C 0 0 0 0 0 0 -1.4643 1.7247 0.7329 C 0 0 0 0 0 0 0.5438 2.3125 0.4617 N 0 0 0 0 0 0 0.1219 2.7846 1.6399 N 0 0 0 0 0 0 -1.1590 2.4444 1.8297 N 0 0 0 0 0 0 -7.9696 6.7734 4.4709 H 0 0 0 0 0 0 -6.8488 8.1128 4.2446 H 0 0 0 0 0 0 -7.9488 7.6597 2.9459 H 0 0 0 0 0 0 -5.6314 5.9547 4.0167 H 0 0 0 0 0 0 -5.6104 6.8315 2.5078 H 0 0 0 0 0 0 -7.5196 5.4298 1.6659 H 0 0 0 0 0 0 -7.5400 4.5521 3.1774 H 0 0 0 0 0 0 -5.2031 3.7542 2.7538 H 0 0 0 0 0 0 -5.1816 4.6375 1.2315 H 0 0 0 0 0 0 -3.6355 2.9763 1.2248 H 0 0 0 0 0 0 -7.3448 1.3592 -1.6228 H 0 0 0 0 0 0 -9.5478 0.4172 -2.1373 H 0 0 0 0 0 0 -6.5944 -1.7795 1.1975 H 0 0 0 0 0 0 -7.2545 -3.9952 1.3274 H 0 0 0 0 0 0 -7.9908 -3.0037 2.5959 H 0 0 0 0 0 0 -9.9178 -4.5932 2.7027 H 0 0 0 0 0 0 -9.1918 -5.5709 1.4512 H 0 0 0 0 0 0 -7.2247 -6.0480 2.9530 H 0 0 0 0 0 0 -7.9576 -5.0608 4.2167 H 0 0 0 0 0 0 -8.7388 -6.5525 3.6988 H 0 0 0 0 0 0 -11.7461 -0.2357 -1.6156 H 0 0 0 0 0 0 -11.0353 -1.2156 -2.9224 H 0 0 0 0 0 0 -12.3950 -1.8280 -1.9889 H 0 0 0 0 0 0 -0.4520 1.6527 -0.1462 N 0 5 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 6 13 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 26 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 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 24 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 42 1 0 0 0 20 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 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 29 2 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 M CHG 1 53 -1 M END > ZINC01535832 > 24.904 > 9.23178e-05 > 1 > ZINC01535832-449 $$$$ ZINC01542061 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 6.9706 2.5119 -0.1064 C 0 0 0 0 0 0 5.5808 3.1531 -0.0756 C 0 0 0 0 0 0 4.5986 2.1332 -0.0201 O 0 0 0 0 0 0 3.3051 2.4744 0.0153 C 0 0 0 0 0 0 2.8671 3.6274 0.0021 O 0 0 0 0 0 0 2.3831 1.2593 0.0743 C 0 0 0 0 0 0 0.9992 1.6960 0.1320 N 0 0 0 0 0 0 -0.0634 0.8921 0.1954 C 0 0 0 0 0 0 0.0515 -0.3333 0.2048 O 0 0 0 0 0 0 -1.3911 1.6241 0.2418 C 0 0 0 0 0 0 -2.6255 0.9869 -0.0678 C 0 0 0 0 0 0 -3.8040 1.7684 0.0188 C 0 0 0 0 0 0 -3.7270 3.1243 0.3820 C 0 0 0 0 0 0 -2.4601 3.6469 0.6855 C 0 0 0 0 0 0 -1.3248 2.9329 0.6028 N 0 0 0 0 0 0 -4.9749 3.9448 0.4964 C 0 0 0 0 0 0 -6.0338 3.4234 0.8370 O 0 0 0 0 0 0 -4.8766 5.2344 0.1409 N 0 0 0 0 0 0 -5.9796 6.1889 0.1576 C 0 0 0 0 0 0 -6.7546 6.1423 -1.1751 C 0 0 0 0 0 0 -7.8743 7.1949 -1.2118 C 0 0 0 0 0 0 -7.3262 8.6052 -0.9428 C 0 0 0 0 0 0 -6.5587 8.6549 0.3878 C 0 0 0 0 0 0 -5.4355 7.6059 0.4238 C 0 0 0 0 0 0 -2.6391 -0.3395 -0.4519 O 0 0 0 0 0 0 -3.8884 -0.9951 -0.6184 C 0 0 0 0 0 0 7.1435 1.9077 0.7845 H 0 0 0 0 0 0 7.0858 1.8674 -0.9781 H 0 0 0 0 0 0 7.7482 3.2745 -0.1492 H 0 0 0 0 0 0 5.4291 3.7663 -0.9653 H 0 0 0 0 0 0 5.4867 3.8064 0.7933 H 0 0 0 0 0 0 2.6204 0.6605 0.9540 H 0 0 0 0 0 0 2.5398 0.6359 -0.8064 H 0 0 0 0 0 0 0.8044 2.6899 0.1693 H 0 0 0 0 0 0 -4.7751 1.3507 -0.2010 H 0 0 0 0 0 0 -2.3419 4.6752 0.9952 H 0 0 0 0 0 0 -3.9868 5.5736 -0.1861 H 0 0 0 0 0 0 -6.6641 5.9308 0.9696 H 0 0 0 0 0 0 -6.0734 6.3103 -2.0103 H 0 0 0 0 0 0 -7.1846 5.1502 -1.3224 H 0 0 0 0 0 0 -8.6305 6.9472 -0.4653 H 0 0 0 0 0 0 -8.3778 7.1684 -2.1789 H 0 0 0 0 0 0 -8.1450 9.3258 -0.9276 H 0 0 0 0 0 0 -6.6678 8.9057 -1.7593 H 0 0 0 0 0 0 -7.2487 8.4797 1.2146 H 0 0 0 0 0 0 -6.1428 9.6515 0.5407 H 0 0 0 0 0 0 -4.9377 7.6397 1.3940 H 0 0 0 0 0 0 -4.6820 7.8644 -0.3216 H 0 0 0 0 0 0 -4.4885 -0.9531 0.2918 H 0 0 0 0 0 0 -4.4552 -0.5706 -1.4480 H 0 0 0 0 0 0 -3.7122 -2.0464 -0.8464 H 0 0 0 0 0 0 1 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 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 15 2 0 0 0 10 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 14 2 0 0 0 13 16 1 0 0 0 14 15 1 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 19 24 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 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 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC01542061 > -25.7131 > 7.6136e-05 > 1 > ZINC01542061-450 $$$$ ZINC01546132 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.1703 -4.6547 1.8960 C 0 0 0 0 0 0 -1.2724 -3.6185 1.9770 C 0 0 0 0 0 0 -2.4095 -3.7307 1.1518 C 0 0 0 0 0 0 -3.4352 -2.7666 1.2241 C 0 0 0 0 0 0 -3.3162 -1.6838 2.1185 C 0 0 0 0 0 0 -2.1752 -1.5537 2.9350 C 0 0 0 0 0 0 -1.1591 -2.5337 2.8697 C 0 0 0 0 0 0 -2.0899 -0.4852 3.7971 O 0 0 0 0 0 0 -0.8987 0.1957 3.8601 C 0 0 0 0 0 0 -0.4819 0.9971 2.8316 C 0 0 0 0 0 0 0.8237 1.6691 2.9595 C 0 0 0 0 0 0 1.3656 2.3794 2.1140 O 0 0 0 0 0 0 1.4990 1.4502 4.1527 N 0 0 0 0 0 0 2.3896 1.9071 4.2623 H 0 0 0 0 0 0 1.0605 0.6664 5.2016 C 0 0 0 0 0 0 1.7550 0.5476 6.2068 O 0 0 0 0 0 0 -0.1756 0.0228 5.0354 N 0 0 0 0 0 0 -0.6584 -0.7493 6.1755 C 0 0 0 0 0 0 -1.1496 0.0837 7.1824 O 0 0 0 0 0 0 -2.2897 0.8619 6.8374 C 0 0 0 0 0 0 -2.7300 1.6598 8.0663 C 0 0 0 0 0 0 -1.8129 2.7175 8.2875 O 0 0 0 0 0 0 -1.9683 3.4960 9.3597 C 0 0 0 0 0 0 -2.8724 3.4062 10.1889 O 0 0 0 0 0 0 -0.8881 4.5594 9.4700 C 0 0 0 0 0 0 -1.3354 1.2564 1.5767 C 0 0 0 0 0 0 -0.7706 0.5481 0.3327 C 0 0 0 0 0 0 -1.6158 2.7489 1.3100 C 0 0 0 0 0 0 -4.6565 -2.8886 0.3363 C 0 0 0 0 0 0 0.5624 -4.3654 1.1422 H 0 0 0 0 0 0 0.3430 -4.7558 2.8527 H 0 0 0 0 0 0 -0.5729 -5.6315 1.6264 H 0 0 0 0 0 0 -2.4953 -4.5583 0.4616 H 0 0 0 0 0 0 -4.0974 -0.9398 2.1762 H 0 0 0 0 0 0 -0.2835 -2.4472 3.4964 H 0 0 0 0 0 0 -1.4272 -1.4540 5.8576 H 0 0 0 0 0 0 0.1644 -1.3436 6.5796 H 0 0 0 0 0 0 -2.0854 1.5436 6.0111 H 0 0 0 0 0 0 -3.0972 0.1990 6.5240 H 0 0 0 0 0 0 -3.7219 2.0818 7.8987 H 0 0 0 0 0 0 -2.7927 1.0110 8.9412 H 0 0 0 0 0 0 0.0985 4.0987 9.4274 H 0 0 0 0 0 0 -0.9773 5.2723 8.6511 H 0 0 0 0 0 0 -0.9813 5.0970 10.4133 H 0 0 0 0 0 0 -2.3192 0.8313 1.7573 H 0 0 0 0 0 0 -0.6461 -0.5209 0.5101 H 0 0 0 0 0 0 0.2009 0.9527 0.0465 H 0 0 0 0 0 0 -1.4390 0.6608 -0.5212 H 0 0 0 0 0 0 -2.3643 2.8689 0.5263 H 0 0 0 0 0 0 -1.9967 3.2444 2.2036 H 0 0 0 0 0 0 -0.7257 3.2871 0.9841 H 0 0 0 0 0 0 -4.4870 -2.3719 -0.6087 H 0 0 0 0 0 0 -4.8792 -3.9341 0.1211 H 0 0 0 0 0 0 -5.5328 -2.4507 0.8151 H 0 0 0 0 0 0 1 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 9 1 0 0 0 9 17 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 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 1 0 0 0 18 36 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 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 24 2 0 0 0 23 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 28 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 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01546132 > -29.7313 > 9.76144e-05 > 1 > ZINC01546132-451 $$$$ ZINC01552174 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 6.2284 0.9426 -5.5818 C 0 0 0 0 0 0 6.9549 0.7697 -6.7765 C 0 0 0 0 0 0 8.2761 0.2857 -6.7320 C 0 0 0 0 0 0 8.8752 -0.0107 -5.4888 C 0 0 0 0 0 0 8.1463 0.1655 -4.2965 C 0 0 0 0 0 0 6.8191 0.6389 -4.3286 C 0 0 0 0 0 0 6.1819 0.7792 -3.1152 O 0 0 0 0 0 0 4.8408 1.2441 -3.1072 C 0 0 0 0 0 0 4.3667 1.3069 -1.6510 C 0 0 0 0 0 0 2.9087 1.7730 -1.5219 C 0 0 0 0 0 0 2.4369 1.8524 -0.0616 C 0 0 0 0 0 0 1.0104 2.2853 0.0561 C 0 0 0 0 0 0 0.6120 3.5464 0.1428 N 0 0 0 0 0 0 -0.7633 3.4527 0.2235 N 0 0 0 0 0 0 -1.1561 2.2130 0.1760 N 0 0 0 0 0 0 -0.0408 1.4509 0.0443 N 0 0 0 0 0 0 -0.1233 -0.0043 -0.0337 C 0 0 0 0 0 0 -1.1738 -0.4760 -1.0634 C 0 0 0 0 0 0 -1.2332 -2.0110 -1.1373 C 0 0 0 0 0 0 -1.5101 -2.6220 0.2461 C 0 0 0 0 0 0 -0.4746 -2.1542 1.2819 C 0 0 0 0 0 0 -0.4083 -0.6189 1.3516 C 0 0 0 0 0 0 10.3181 -0.4837 -5.4682 C 0 0 0 0 0 0 10.6816 -1.2606 -6.7480 C 0 0 0 0 0 0 10.1645 -0.5678 -8.0141 C 0 0 0 0 0 0 10.7807 -0.6595 -9.0705 O 0 0 0 0 0 0 9.0097 0.1069 -7.9298 N 0 0 0 0 0 0 5.2173 1.3116 -5.6552 H 0 0 0 0 0 0 6.4873 1.0051 -7.7213 H 0 0 0 0 0 0 8.6046 -0.0562 -3.3438 H 0 0 0 0 0 0 4.2032 0.5658 -3.6767 H 0 0 0 0 0 0 4.7800 2.2354 -3.5598 H 0 0 0 0 0 0 5.0195 1.9801 -1.0936 H 0 0 0 0 0 0 4.4800 0.3217 -1.1967 H 0 0 0 0 0 0 2.2605 1.0940 -2.0776 H 0 0 0 0 0 0 2.7954 2.7540 -1.9869 H 0 0 0 0 0 0 3.0516 2.5684 0.4853 H 0 0 0 0 0 0 2.5676 0.8958 0.4438 H 0 0 0 0 0 0 0.8453 -0.3694 -0.3744 H 0 0 0 0 0 0 -2.1606 -0.0941 -0.7963 H 0 0 0 0 0 0 -0.9435 -0.0652 -2.0473 H 0 0 0 0 0 0 -0.2917 -2.3986 -1.5289 H 0 0 0 0 0 0 -2.0083 -2.3187 -1.8405 H 0 0 0 0 0 0 -1.5061 -3.7108 0.1803 H 0 0 0 0 0 0 -2.5110 -2.3393 0.5765 H 0 0 0 0 0 0 0.5072 -2.5538 1.0244 H 0 0 0 0 0 0 -0.7231 -2.5598 2.2635 H 0 0 0 0 0 0 0.3607 -0.3148 2.0628 H 0 0 0 0 0 0 -1.3523 -0.2310 1.7386 H 0 0 0 0 0 0 10.9638 0.3895 -5.3676 H 0 0 0 0 0 0 10.4904 -1.1096 -4.5923 H 0 0 0 0 0 0 11.7596 -1.4088 -6.8164 H 0 0 0 0 0 0 10.2279 -2.2514 -6.7173 H 0 0 0 0 0 0 8.6471 0.4983 -8.7845 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 23 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 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 37 1 0 0 0 11 38 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 16 17 1 0 0 0 17 22 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 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 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 54 1 0 0 0 M END > ZINC01552174 > 14.1874 > 8.54347e-05 > 1 > ZINC01552174-452 $$$$ ZINC01552243 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.5221 8.3583 -1.7589 C 0 0 0 0 0 0 0.5548 7.4734 -0.9581 C 0 0 0 0 0 0 -0.6700 8.2808 -0.4873 C 0 0 0 0 0 0 0.2203 6.1941 -1.7276 C 0 0 0 0 0 0 1.2003 5.1259 -1.6647 C 0 0 0 0 0 0 0.9885 3.8017 -1.7202 C 0 0 0 0 0 0 -0.2733 3.0828 -1.8549 C 0 0 0 0 0 0 -1.3196 3.5725 -2.5683 C 0 0 0 0 0 0 -1.4330 4.9209 -3.1604 C 0 0 0 0 0 0 -2.0973 5.0671 -4.1876 O 0 0 0 0 0 0 -0.9143 6.1037 -2.4556 C 0 0 0 0 0 0 -2.4060 2.8284 -2.8219 O 0 0 0 0 0 0 -0.4016 1.6996 -1.1882 C 0 0 0 0 0 0 0.3175 1.5676 0.1771 C 0 0 0 0 0 0 -0.4486 2.1637 1.3146 C 0 0 0 0 0 0 -1.3085 1.5241 2.1705 C 0 0 0 0 0 0 -1.8866 2.3961 3.1387 C 0 0 0 0 0 0 -1.4615 3.6916 3.0057 C 0 0 0 0 0 0 -0.3435 3.8673 1.6823 S 0 0 0 0 0 0 -0.0232 0.5706 -2.1616 C 0 0 0 0 0 0 1.3160 0.6161 -2.7316 C 0 0 0 0 0 0 1.7390 0.1787 -3.9279 C 0 0 0 0 0 0 0.9637 -0.4610 -4.9746 C 0 0 0 0 0 0 -0.0928 -1.2629 -4.7162 C 0 0 0 0 0 0 -0.7302 -1.5174 -3.4143 C 0 0 0 0 0 0 -1.2620 -2.6079 -3.1999 O 0 0 0 0 0 0 -0.8954 -0.4389 -2.4172 C 0 0 0 0 0 0 -2.0501 -0.5640 -1.7469 O 0 0 0 0 0 0 1.4348 -0.2288 -6.4120 C 0 0 0 0 0 0 2.6218 -1.1422 -6.7544 C 0 0 0 0 0 0 0.3298 -0.3411 -7.4801 C 0 0 0 0 0 0 1.0664 8.7013 -2.6886 H 0 0 0 0 0 0 1.8134 9.2402 -1.1875 H 0 0 0 0 0 0 2.4358 7.8226 -2.0173 H 0 0 0 0 0 0 1.0760 7.1536 -0.0535 H 0 0 0 0 0 0 -1.3844 7.6456 0.0383 H 0 0 0 0 0 0 -0.3686 9.0671 0.2055 H 0 0 0 0 0 0 -1.1882 8.7680 -1.3135 H 0 0 0 0 0 0 2.2332 5.4333 -1.5828 H 0 0 0 0 0 0 1.8826 3.2001 -1.6836 H 0 0 0 0 0 0 -1.5693 6.9568 -2.5168 H 0 0 0 0 0 0 -2.9148 3.3409 -3.4392 H 0 0 0 0 0 0 -1.4555 1.5897 -0.9356 H 0 0 0 0 0 0 0.4454 0.5059 0.3928 H 0 0 0 0 0 0 1.3302 1.9669 0.1553 H 0 0 0 0 0 0 -1.5442 0.4702 2.1311 H 0 0 0 0 0 0 -2.5856 2.0457 3.8846 H 0 0 0 0 0 0 -1.7370 4.5531 3.5964 H 0 0 0 0 0 0 2.0857 1.0219 -2.0930 H 0 0 0 0 0 0 2.7956 0.2950 -4.1232 H 0 0 0 0 0 0 -0.5844 -1.7636 -5.5337 H 0 0 0 0 0 0 -2.4038 -1.4011 -2.0245 H 0 0 0 0 0 0 1.7932 0.8018 -6.4498 H 0 0 0 0 0 0 2.3346 -2.1937 -6.7186 H 0 0 0 0 0 0 3.0005 -0.9363 -7.7561 H 0 0 0 0 0 0 3.4503 -1.0028 -6.0596 H 0 0 0 0 0 0 -0.5380 0.2659 -7.2184 H 0 0 0 0 0 0 0.6911 0.0148 -8.4455 H 0 0 0 0 0 0 -0.0029 -1.3690 -7.6262 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 11 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 13 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 11 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 20 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 20 27 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC01552243 > 34.4465 > 0.000113074 > 1 > ZINC01552243-453 $$$$ ZINC01553849 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.4851 -0.4022 1.5322 C 0 0 0 0 0 0 -1.9149 -0.0681 1.9231 C 0 0 0 0 0 0 -2.6048 -0.8308 2.7877 C 0 0 0 0 0 0 -3.9634 -0.4371 3.1835 C 0 0 0 0 0 0 -4.6723 -1.2442 3.7850 O 0 0 0 0 0 0 -4.3677 0.9650 2.8508 C 0 0 0 0 0 0 -3.5474 1.6860 2.0165 C 0 0 0 0 0 0 -2.4804 1.0615 1.3322 N 0 0 0 0 0 0 -2.4919 1.0994 -0.1380 C 0 0 0 0 0 0 -3.8032 0.6131 -0.7327 C 0 0 0 0 0 0 -4.7269 1.5371 -1.2656 C 0 0 0 0 0 0 -5.9619 1.0896 -1.7731 C 0 0 0 0 0 0 -6.2773 -0.2826 -1.7505 C 0 0 0 0 0 0 -5.3576 -1.2077 -1.2202 C 0 0 0 0 0 0 -4.1226 -0.7609 -0.7121 C 0 0 0 0 0 0 -3.7919 3.0366 1.7460 N 0 0 0 0 0 0 -4.9946 3.6482 2.1506 C 0 0 0 0 0 0 -5.2719 4.7982 1.7980 O 0 0 0 0 0 0 -5.8442 2.9058 2.9839 N 0 0 0 0 0 0 -5.5921 1.5777 3.3929 C 0 0 0 0 0 0 -6.3859 1.0078 4.1463 O 0 0 0 0 0 0 -7.0836 3.5348 3.4173 C 0 0 0 0 0 0 -8.2507 3.2837 2.4448 C 0 0 0 0 0 0 -9.5417 3.9847 2.8905 C 0 0 0 0 0 0 -10.7107 3.7449 1.9205 C 0 0 0 0 0 0 -11.9920 4.4982 2.3157 C 0 0 1 0 0 0 -11.7673 5.5590 2.4405 H 0 0 0 0 0 0 -13.1032 4.3362 1.2730 C 0 0 0 0 0 0 -12.4648 3.9854 3.5426 O 0 0 0 0 0 0 -2.8208 3.9460 1.1740 C 0 0 0 0 0 0 0.0042 0.4244 1.0156 H 0 0 0 0 0 0 0.1059 -0.6233 2.4219 H 0 0 0 0 0 0 -0.4615 -1.2796 0.8849 H 0 0 0 0 0 0 -2.1808 -1.7199 3.2313 H 0 0 0 0 0 0 -1.7017 0.4726 -0.5507 H 0 0 0 0 0 0 -2.2739 2.0983 -0.5094 H 0 0 0 0 0 0 -4.5008 2.5937 -1.2744 H 0 0 0 0 0 0 -6.6705 1.7996 -2.1750 H 0 0 0 0 0 0 -7.2267 -0.6256 -2.1361 H 0 0 0 0 0 0 -5.6028 -2.2600 -1.1974 H 0 0 0 0 0 0 -3.4265 -1.4746 -0.2950 H 0 0 0 0 0 0 -7.3126 3.1765 4.4224 H 0 0 0 0 0 0 -6.8913 4.6011 3.5472 H 0 0 0 0 0 0 -7.9764 3.6304 1.4476 H 0 0 0 0 0 0 -8.4318 2.2108 2.3621 H 0 0 0 0 0 0 -9.8191 3.6330 3.8855 H 0 0 0 0 0 0 -9.3600 5.0560 2.9827 H 0 0 0 0 0 0 -10.4078 4.0606 0.9214 H 0 0 0 0 0 0 -10.9174 2.6756 1.8525 H 0 0 0 0 0 0 -14.0045 4.8775 1.5615 H 0 0 0 0 0 0 -12.7872 4.7215 0.3031 H 0 0 0 0 0 0 -13.3714 3.2873 1.1398 H 0 0 0 0 0 0 -13.1867 4.5160 3.8441 H 0 0 0 0 0 0 -3.1358 4.1585 0.1516 H 0 0 0 0 0 0 -2.7946 4.8546 1.7802 H 0 0 0 0 0 0 -1.8341 3.4868 1.2142 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 6 1 0 0 0 6 20 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 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 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 38 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 41 1 0 0 0 16 17 1 0 0 0 16 30 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 23 1 0 0 0 22 42 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 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 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01553849 > 26_R_29_25_28_27 > 30.1838 > 5.69889e-05 > 1 > 26_R_29_25_28_27 > 26_R_29_25_28_27 > ZINC01553849-454 $$$$ ZINC01554017 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -6.7306 -11.4797 3.3211 C 0 0 0 0 0 0 -6.2969 -10.0929 2.8227 C 0 0 0 0 0 0 -5.8164 -9.1911 3.9697 C 0 0 0 0 0 0 -4.9799 -10.2578 1.5440 S 0 0 0 0 0 0 -4.9248 -11.6502 1.0842 O 0 0 0 0 0 0 -3.7707 -9.5599 1.9998 O 0 0 0 0 0 0 -5.6386 -9.3596 0.2509 N 0 0 1 0 0 0 -5.2591 -7.9601 0.0423 C 0 0 0 0 0 0 -3.9209 -7.8398 -0.7159 C 0 0 1 0 0 0 -3.1508 -8.3598 -0.1450 H 0 0 0 0 0 0 -3.9693 -8.5034 -2.1042 C 0 0 0 0 0 0 -3.4948 -6.3806 -0.8126 C 0 0 0 0 0 0 -4.1971 -5.4723 -1.6361 C 0 0 0 0 0 0 -3.7986 -4.1237 -1.7109 C 0 0 0 0 0 0 -2.6958 -3.6691 -0.9602 C 0 0 0 0 0 0 -2.2917 -2.3203 -1.0293 C 0 0 0 0 0 0 -1.1917 -1.8547 -0.2813 C 0 0 0 0 0 0 -0.4919 -2.7667 0.5480 C 0 0 0 0 0 0 -0.8907 -4.1156 0.6211 C 0 0 0 0 0 0 -1.9908 -4.5725 -0.1307 C 0 0 0 0 0 0 -2.3923 -5.9219 -0.0596 C 0 0 0 0 0 0 -0.8704 -0.5214 -0.4133 O 0 0 0 0 0 0 0.2341 -0.0178 0.3278 C 0 0 0 0 0 0 0.3705 1.4796 0.0289 C 0 0 0 0 0 0 -0.7968 2.2103 0.5016 N 0 0 0 0 0 0 -0.9256 2.6590 1.7968 C 0 0 0 0 0 0 -0.0879 2.5518 2.6896 O 0 0 0 0 0 0 -2.1222 3.2307 1.9290 O 0 0 0 0 0 0 -2.4907 3.7636 3.1897 C 0 0 0 0 0 0 -7.5140 -11.4064 4.0752 H 0 0 0 0 0 0 -7.1164 -12.0871 2.5015 H 0 0 0 0 0 0 -5.8892 -12.0182 3.7592 H 0 0 0 0 0 0 -7.1461 -9.6218 2.3304 H 0 0 0 0 0 0 -5.5275 -8.2081 3.5960 H 0 0 0 0 0 0 -6.5956 -9.0466 4.7178 H 0 0 0 0 0 0 -4.9460 -9.6198 4.4681 H 0 0 0 0 0 0 -5.7368 -9.9291 -0.5879 H 0 0 0 0 0 0 -5.1846 -7.4664 1.0130 H 0 0 0 0 0 0 -6.0552 -7.4555 -0.5051 H 0 0 0 0 0 0 -4.7470 -8.0748 -2.7356 H 0 0 0 0 0 0 -3.0168 -8.3825 -2.6211 H 0 0 0 0 0 0 -4.1569 -9.5742 -2.0271 H 0 0 0 0 0 0 -5.0466 -5.8026 -2.2153 H 0 0 0 0 0 0 -4.3436 -3.4406 -2.3458 H 0 0 0 0 0 0 -2.8274 -1.6278 -1.6613 H 0 0 0 0 0 0 0.3553 -2.4585 1.1409 H 0 0 0 0 0 0 -0.3472 -4.7976 1.2585 H 0 0 0 0 0 0 -1.8535 -6.6078 0.5789 H 0 0 0 0 0 0 1.1488 -0.5324 0.0295 H 0 0 0 0 0 0 0.0914 -0.1758 1.3984 H 0 0 0 0 0 0 1.2734 1.8742 0.4987 H 0 0 0 0 0 0 0.4805 1.6399 -1.0436 H 0 0 0 0 0 0 -1.5994 2.3246 -0.0968 H 0 0 0 0 0 0 -2.4936 2.9849 3.9536 H 0 0 0 0 0 0 -1.7978 4.5482 3.4965 H 0 0 0 0 0 0 -3.4909 4.1927 3.1353 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 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 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 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 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 22 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 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC01554017 > 9_S_8_12_11_10 > -74.3794 > 8.64107e-05 > 1 > 7_R_4_8_37 > 9_S_8_12_11_10 > 7_R_4_8_37 > 9_S_8_12_11_10 > ZINC01554017-455 $$$$ ZINC01613707 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.7000 6.2340 3.0884 C 0 0 0 0 0 0 -5.0173 7.4796 3.6143 C 0 0 0 0 0 0 -5.1795 7.8600 4.9640 C 0 0 0 0 0 0 -4.5368 9.0143 5.4543 C 0 0 0 0 0 0 -3.7362 9.7851 4.5896 C 0 0 0 0 0 0 -3.5830 9.4199 3.2379 C 0 0 0 0 0 0 -4.2233 8.2639 2.7508 C 0 0 0 0 0 0 -2.8557 11.2046 5.2359 S 0 0 0 0 0 0 -2.3044 11.9525 4.0963 O 0 0 0 0 0 0 -3.7458 11.8786 6.1924 O 0 0 0 0 0 0 -1.4618 10.5074 6.2073 C 0 0 0 0 0 0 -0.5220 9.6705 5.3523 C 0 0 0 0 0 0 0.5196 10.1765 4.9432 O 0 0 0 0 0 0 -0.8451 8.2474 5.1491 C 0 0 0 0 0 0 -0.8127 7.5159 4.0054 C 0 0 0 0 0 0 -0.4924 7.9277 2.6336 C 0 0 0 0 0 0 -0.6718 7.1529 1.6945 O 0 0 0 0 0 0 -0.0216 9.1647 2.4395 N 0 0 0 0 0 0 0.3038 9.7579 1.1438 C 0 0 0 0 0 0 1.8327 9.7869 0.9030 C 0 0 0 0 0 0 2.1007 10.2860 -0.5343 C 0 0 0 0 0 0 1.5287 11.7124 -0.6975 C 0 0 0 0 0 0 2.2234 12.6594 0.3049 C 0 0 0 0 0 0 1.9602 12.1640 1.7432 C 0 0 0 0 0 0 2.5256 10.7366 1.9088 C 0 0 0 0 0 0 0.4402 12.1550 2.0097 C 0 0 0 0 0 0 -0.2533 11.1977 1.0136 C 0 0 0 0 0 0 0.0068 11.7004 -0.4244 C 0 0 0 0 0 0 -1.1546 6.2249 4.0894 O 0 0 0 0 0 0 -6.6757 6.4861 2.6723 H 0 0 0 0 0 0 -5.1033 5.7656 2.3049 H 0 0 0 0 0 0 -5.8437 5.5009 3.8827 H 0 0 0 0 0 0 -5.7952 7.2680 5.6265 H 0 0 0 0 0 0 -4.6555 9.3139 6.4855 H 0 0 0 0 0 0 -2.9661 10.0185 2.5830 H 0 0 0 0 0 0 -4.0945 7.9798 1.7155 H 0 0 0 0 0 0 -0.9156 11.3491 6.6267 H 0 0 0 0 0 0 -1.8770 9.9229 7.0233 H 0 0 0 0 0 0 -1.1473 7.7238 6.0439 H 0 0 0 0 0 0 0.2051 9.7241 3.2575 H 0 0 0 0 0 0 -0.1566 9.1563 0.3570 H 0 0 0 0 0 0 2.2385 8.7801 1.0112 H 0 0 0 0 0 0 3.1714 10.2815 -0.7420 H 0 0 0 0 0 0 1.6458 9.6105 -1.2600 H 0 0 0 0 0 0 1.7123 12.0633 -1.7138 H 0 0 0 0 0 0 1.8523 13.6779 0.1826 H 0 0 0 0 0 0 3.2957 12.6987 0.1086 H 0 0 0 0 0 0 2.4480 12.8327 2.4536 H 0 0 0 0 0 0 3.6032 10.7380 1.7417 H 0 0 0 0 0 0 2.3809 10.3878 2.9316 H 0 0 0 0 0 0 0.0327 13.1613 1.9060 H 0 0 0 0 0 0 0.2339 11.8622 3.0372 H 0 0 0 0 0 0 -1.3275 11.1969 1.2016 H 0 0 0 0 0 0 -0.5025 11.0617 -1.1472 H 0 0 0 0 0 0 -0.4087 12.7005 -0.5547 H 0 0 0 0 0 0 -1.1163 5.9100 3.1904 H 0 0 0 0 0 0 1 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 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 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 29 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 27 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 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 28 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 25 1 0 0 0 24 26 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC01613707 > -20.7604 > 7.0506e-05 > 1 > ZINC01613707-456 $$$$ ZINC01613707 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.9656 7.4929 5.2480 C 0 0 0 0 0 0 -7.4679 7.3311 5.0868 C 0 0 0 0 0 0 -6.8341 7.7680 3.9036 C 0 0 0 0 0 0 -5.4413 7.6173 3.7519 C 0 0 0 0 0 0 -4.6884 7.0235 4.7835 C 0 0 0 0 0 0 -5.3121 6.5952 5.9715 C 0 0 0 0 0 0 -6.7052 6.7466 6.1208 C 0 0 0 0 0 0 -2.9129 6.8884 4.6144 S 0 0 0 0 0 0 -2.4495 5.8279 5.5220 O 0 0 0 0 0 0 -2.6022 6.8127 3.1790 O 0 0 0 0 0 0 -2.3082 8.4868 5.2752 C 0 0 0 0 0 0 -0.9018 8.8057 4.7940 C 0 0 0 0 0 0 -0.7007 9.9357 4.3480 O 0 0 0 0 0 0 0.1535 7.7911 4.9845 C 0 0 0 0 0 0 1.3120 7.7312 4.2890 C 0 0 0 0 0 0 2.2581 6.6775 4.6239 C 0 0 0 0 0 0 2.3585 6.1327 5.7201 O 0 0 0 0 0 0 3.0342 6.3544 3.5813 N 0 0 0 0 0 0 4.0695 5.3269 3.5866 C 0 0 0 0 0 0 5.1356 5.6139 2.5003 C 0 0 0 0 0 0 6.2687 4.5707 2.6215 C 0 0 0 0 0 0 5.6892 3.1550 2.4040 C 0 0 0 0 0 0 5.0634 3.0657 0.9953 C 0 0 0 0 0 0 3.9327 4.1097 0.8692 C 0 0 0 0 0 0 4.5137 5.5239 1.0854 C 0 0 0 0 0 0 2.8493 3.8245 1.9321 C 0 0 0 0 0 0 3.4763 3.9155 3.3436 C 0 0 0 0 0 0 4.6050 2.8686 3.4666 C 0 0 0 0 0 0 1.6411 8.6015 3.3167 O 0 0 0 0 0 0 -9.4702 7.4356 4.2830 H 0 0 0 0 0 0 -9.3764 6.7102 5.8867 H 0 0 0 0 0 0 -9.1946 8.4590 5.6984 H 0 0 0 0 0 0 -7.4119 8.2179 3.1084 H 0 0 0 0 0 0 -4.9471 7.9469 2.8487 H 0 0 0 0 0 0 -4.7209 6.1462 6.7570 H 0 0 0 0 0 0 -7.1842 6.4110 7.0299 H 0 0 0 0 0 0 -2.9736 9.2655 4.9114 H 0 0 0 0 0 0 -2.3553 8.4578 6.3598 H 0 0 0 0 0 0 -0.0382 7.0441 5.7438 H 0 0 0 0 0 0 2.7855 6.7488 2.6883 H 0 0 0 0 0 0 4.5566 5.3452 4.5647 H 0 0 0 0 0 0 5.5554 6.6092 2.6526 H 0 0 0 0 0 0 7.0514 4.7750 1.8898 H 0 0 0 0 0 0 6.7419 4.6380 3.6021 H 0 0 0 0 0 0 6.4881 2.4175 2.4932 H 0 0 0 0 0 0 4.6729 2.0626 0.8182 H 0 0 0 0 0 0 5.8236 3.2366 0.2318 H 0 0 0 0 0 0 3.4903 4.0458 -0.1259 H 0 0 0 0 0 0 5.2710 5.7363 0.3296 H 0 0 0 0 0 0 3.7366 6.2763 0.9503 H 0 0 0 0 0 0 2.4213 2.8333 1.7767 H 0 0 0 0 0 0 2.0209 4.5267 1.8322 H 0 0 0 0 0 0 2.7144 3.7028 4.0955 H 0 0 0 0 0 0 5.0376 2.8968 4.4677 H 0 0 0 0 0 0 4.2026 1.8632 3.3364 H 0 0 0 0 0 0 2.5829 8.5814 3.2391 H 0 0 0 0 0 0 1 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 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 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 29 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 27 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 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 28 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 25 1 0 0 0 24 26 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC01613707 > -12.9365 > 0.00015156 > 1 > ZINC01613707-457 $$$$ ZINC01613707 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -9.3622 6.0963 6.2417 C 0 0 0 0 0 0 -8.0149 6.7667 6.0670 C 0 0 0 0 0 0 -7.0173 6.6149 7.0541 C 0 0 0 0 0 0 -5.7637 7.2382 6.8926 C 0 0 0 0 0 0 -5.5162 8.0176 5.7460 C 0 0 0 0 0 0 -6.5025 8.1645 4.7517 C 0 0 0 0 0 0 -7.7553 7.5401 4.9150 C 0 0 0 0 0 0 -3.9065 8.7628 5.5106 S 0 0 0 0 0 0 -4.0637 9.9290 4.6282 O 0 0 0 0 0 0 -3.2751 8.9253 6.8288 O 0 0 0 0 0 0 -2.9555 7.4757 4.5969 C 0 0 0 0 0 0 -1.7380 8.0731 3.8988 C 0 0 0 0 0 0 -1.6697 7.5556 2.6593 O 0 0 0 0 0 0 -0.8842 8.9648 4.4645 C 0 0 0 0 0 0 0.3077 9.6526 3.9024 C 0 0 0 0 0 0 0.6167 9.6313 2.3842 C 0 0 0 0 0 0 0.4840 8.6406 1.6643 O 0 0 0 0 0 0 1.0717 10.8160 1.9625 N 0 0 0 0 0 0 1.4964 11.1370 0.6063 C 0 0 0 0 0 0 2.9610 10.7013 0.3466 C 0 0 0 0 0 0 3.3102 10.9716 -1.1334 C 0 0 0 0 0 0 3.1678 12.4817 -1.4271 C 0 0 0 0 0 0 4.1366 13.2739 -0.5227 C 0 0 0 0 0 0 3.7922 13.0042 0.9581 C 0 0 0 0 0 0 3.9326 11.4948 1.2524 C 0 0 0 0 0 0 2.3423 13.4550 1.2383 C 0 0 0 0 0 0 1.3714 12.6566 0.3348 C 0 0 0 0 0 0 1.7166 12.9317 -1.1457 C 0 0 0 0 0 0 1.0528 10.3081 4.6352 O 0 0 0 0 0 0 -10.1507 6.6730 5.7570 H 0 0 0 0 0 0 -9.3470 5.0986 5.8024 H 0 0 0 0 0 0 -9.6177 6.0029 7.2977 H 0 0 0 0 0 0 -7.2089 6.0226 7.9378 H 0 0 0 0 0 0 -4.9941 7.1299 7.6436 H 0 0 0 0 0 0 -6.2934 8.7600 3.8742 H 0 0 0 0 0 0 -8.5137 7.6588 4.1541 H 0 0 0 0 0 0 -2.6693 6.7021 5.3069 H 0 0 0 0 0 0 -3.6410 7.0357 3.8730 H 0 0 0 0 0 0 -1.0813 9.2475 5.4883 H 0 0 0 0 0 0 1.1993 11.5134 2.6830 H 0 0 0 0 0 0 0.8380 10.6048 -0.0845 H 0 0 0 0 0 0 3.0675 9.6336 0.5450 H 0 0 0 0 0 0 4.3262 10.6382 -1.3485 H 0 0 0 0 0 0 2.6546 10.3949 -1.7872 H 0 0 0 0 0 0 3.4110 12.6725 -2.4732 H 0 0 0 0 0 0 4.0688 14.3411 -0.7386 H 0 0 0 0 0 0 5.1682 12.9854 -0.7294 H 0 0 0 0 0 0 4.4767 13.5637 1.5971 H 0 0 0 0 0 0 4.9588 11.1708 1.0751 H 0 0 0 0 0 0 3.7309 11.2915 2.3048 H 0 0 0 0 0 0 2.2386 14.5238 1.0465 H 0 0 0 0 0 0 2.0995 13.3151 2.2919 H 0 0 0 0 0 0 0.3469 12.9798 0.5250 H 0 0 0 0 0 0 1.0232 12.4024 -1.8007 H 0 0 0 0 0 0 1.5996 13.9926 -1.3704 H 0 0 0 0 0 0 -0.8880 7.8877 2.2140 H 0 0 0 0 0 0 1 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 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 56 1 0 0 0 14 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 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 27 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 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 28 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 25 1 0 0 0 24 26 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC01613707 > 38.7754 > 6.05099e-05 > 1 > ZINC01613707-458 $$$$ ZINC01613707 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.0107 11.7634 -3.5098 C 0 0 0 0 0 0 -3.6914 11.2111 -2.1358 C 0 0 0 0 0 0 -4.6952 10.5610 -1.3854 C 0 0 0 0 0 0 -4.3998 10.0455 -0.1072 C 0 0 0 0 0 0 -3.1014 10.1910 0.4178 C 0 0 0 0 0 0 -2.0923 10.8262 -0.3306 C 0 0 0 0 0 0 -2.3886 11.3406 -1.6081 C 0 0 0 0 0 0 -2.6980 9.4940 2.0150 S 0 0 0 0 0 0 -1.6539 10.3331 2.6225 O 0 0 0 0 0 0 -3.9512 9.2525 2.7446 O 0 0 0 0 0 0 -1.9605 7.8590 1.5877 C 0 0 0 0 0 0 -1.4481 7.1279 2.8311 C 0 0 0 0 0 0 -2.2660 6.0938 3.0861 O 0 0 0 0 0 0 -0.3693 7.3617 3.6194 C 0 0 0 0 0 0 0.6707 8.4099 3.4846 C 0 0 0 0 0 0 1.1189 8.8825 2.0817 C 0 0 0 0 0 0 1.2478 8.1287 1.1154 O 0 0 0 0 0 0 1.3494 10.1989 2.0547 N 0 0 0 0 0 0 1.7726 10.9768 0.9002 C 0 0 0 0 0 0 3.3088 10.9373 0.7061 C 0 0 0 0 0 0 3.6653 11.6852 -0.5977 C 0 0 0 0 0 0 3.1989 13.1547 -0.4912 C 0 0 0 0 0 0 3.9149 13.8335 0.6966 C 0 0 0 0 0 0 3.5638 13.0872 2.0020 C 0 0 0 0 0 0 4.0250 11.6174 1.8965 C 0 0 0 0 0 0 2.0373 13.1352 2.2258 C 0 0 0 0 0 0 1.3208 12.4518 1.0369 C 0 0 0 0 0 0 1.6703 13.2029 -0.2666 C 0 0 0 0 0 0 1.2090 8.8992 4.4808 O 0 0 0 0 0 0 -5.0550 12.0709 -3.5738 H 0 0 0 0 0 0 -3.3919 12.6328 -3.7345 H 0 0 0 0 0 0 -3.8285 11.0059 -4.2725 H 0 0 0 0 0 0 -5.6939 10.4549 -1.7851 H 0 0 0 0 0 0 -5.1613 9.5463 0.4752 H 0 0 0 0 0 0 -1.0993 10.9142 0.0827 H 0 0 0 0 0 0 -1.6135 11.8321 -2.1790 H 0 0 0 0 0 0 -2.7485 7.2899 1.0955 H 0 0 0 0 0 0 -1.1887 8.0115 0.8387 H 0 0 0 0 0 0 -0.2135 6.7173 4.4707 H 0 0 0 0 0 0 1.1965 10.6805 2.9308 H 0 0 0 0 0 0 1.2958 10.5455 0.0173 H 0 0 0 0 0 0 3.6418 9.9015 0.6235 H 0 0 0 0 0 0 4.7405 11.6412 -0.7754 H 0 0 0 0 0 0 3.1943 11.1987 -1.4528 H 0 0 0 0 0 0 3.4476 13.6821 -1.4130 H 0 0 0 0 0 0 3.6188 14.8810 0.7686 H 0 0 0 0 0 0 4.9944 13.8313 0.5390 H 0 0 0 0 0 0 4.0692 13.5667 2.8414 H 0 0 0 0 0 0 5.1060 11.5706 1.7602 H 0 0 0 0 0 0 3.8150 11.0854 2.8253 H 0 0 0 0 0 0 1.7038 14.1694 2.3200 H 0 0 0 0 0 0 1.7769 12.6501 3.1671 H 0 0 0 0 0 0 0.2425 12.4956 1.1964 H 0 0 0 0 0 0 1.1487 12.7551 -1.1134 H 0 0 0 0 0 0 1.3291 14.2374 -0.2091 H 0 0 0 0 0 0 -1.9779 5.6702 3.8817 H 0 0 0 0 0 0 1 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 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 14 2 0 0 0 12 13 1 0 0 0 13 56 1 0 0 0 14 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 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 27 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 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 28 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 25 1 0 0 0 24 26 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC01613707 > 38.8486 > 6.84627e-05 > 1 > ZINC01613707-459 $$$$ ZINC01613707 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -9.0105 7.2826 7.2480 C 0 0 0 0 0 0 -7.8007 7.2253 6.3379 C 0 0 0 0 0 0 -7.6197 8.2089 5.3417 C 0 0 0 0 0 0 -6.4957 8.1561 4.4935 C 0 0 0 0 0 0 -5.5598 7.1142 4.6418 C 0 0 0 0 0 0 -5.7278 6.1352 5.6403 C 0 0 0 0 0 0 -6.8528 6.1901 6.4873 C 0 0 0 0 0 0 -4.1024 7.0826 3.6052 S 0 0 0 0 0 0 -3.5915 5.7039 3.5727 O 0 0 0 0 0 0 -4.4221 7.7757 2.3493 O 0 0 0 0 0 0 -2.8952 8.0944 4.5384 C 0 0 0 0 0 0 -1.7128 8.5305 3.6818 C 0 0 0 0 0 0 -1.2580 9.6656 3.8388 O 0 0 0 0 0 0 -1.0884 7.5044 2.7227 C 0 0 0 0 0 0 0.2894 7.9498 2.2320 C 0 0 0 0 0 0 0.3217 9.0235 1.1254 C 0 0 0 0 0 0 -0.6237 9.2438 0.3691 O 0 0 0 0 0 0 1.4869 9.6794 1.1080 N 0 0 0 0 0 0 1.8176 10.8038 0.2434 C 0 0 0 0 0 0 3.3523 10.9725 0.1224 C 0 0 0 0 0 0 3.6555 12.0958 -0.8939 C 0 0 0 0 0 0 3.0360 13.4207 -0.3955 C 0 0 0 0 0 0 3.6478 13.7927 0.9726 C 0 0 0 0 0 0 3.3493 12.6703 1.9902 C 0 0 0 0 0 0 3.9701 11.3473 1.4915 C 0 0 0 0 0 0 1.8212 12.5037 2.1387 C 0 0 0 0 0 0 1.2090 12.1299 0.7680 C 0 0 0 0 0 0 1.5072 13.2555 -0.2464 C 0 0 0 0 0 0 1.3232 7.4690 2.7089 O 0 0 0 0 0 0 -9.8619 7.7338 6.7373 H 0 0 0 0 0 0 -9.3054 6.2830 7.5692 H 0 0 0 0 0 0 -8.7882 7.8765 8.1348 H 0 0 0 0 0 0 -8.3414 9.0048 5.2224 H 0 0 0 0 0 0 -6.3507 8.9032 3.7257 H 0 0 0 0 0 0 -4.9993 5.3438 5.7456 H 0 0 0 0 0 0 -6.9856 5.4341 7.2485 H 0 0 0 0 0 0 -3.4130 8.9865 4.8825 H 0 0 0 0 0 0 -2.5612 7.5264 5.4024 H 0 0 0 0 0 0 -0.9964 6.5394 3.2194 H 0 0 0 0 0 0 2.1699 9.3710 1.7854 H 0 0 0 0 0 0 1.4087 10.5903 -0.7472 H 0 0 0 0 0 0 3.7955 10.0423 -0.2359 H 0 0 0 0 0 0 4.7326 12.2075 -1.0241 H 0 0 0 0 0 0 3.2541 11.8367 -1.8746 H 0 0 0 0 0 0 3.2467 14.2134 -1.1145 H 0 0 0 0 0 0 3.2381 14.7405 1.3246 H 0 0 0 0 0 0 4.7243 13.9413 0.8779 H 0 0 0 0 0 0 3.7811 12.9331 2.9568 H 0 0 0 0 0 0 5.0516 11.4526 1.3979 H 0 0 0 0 0 0 3.8082 10.5546 2.2224 H 0 0 0 0 0 0 1.3751 13.4279 2.5078 H 0 0 0 0 0 0 1.5897 11.7409 2.8832 H 0 0 0 0 0 0 0.1276 12.0236 0.8694 H 0 0 0 0 0 0 1.0548 13.0223 -1.2113 H 0 0 0 0 0 0 1.0551 14.1911 0.0848 H 0 0 0 0 0 0 -1.7431 7.3693 1.8613 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 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 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 14 1 0 0 0 12 13 2 0 0 0 14 56 1 0 0 0 14 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 29 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 27 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 25 1 0 0 0 20 21 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 28 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 25 1 0 0 0 24 26 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC01613707 > -9.13675 > 6.57691e-05 > 1 > ZINC01613707-460 $$$$ ZINC01620628 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.4325 6.5877 -3.5935 C 0 0 0 0 0 0 -0.4811 7.7672 -3.8189 C 0 0 0 0 0 0 0.0543 8.5406 -2.7500 C 0 0 0 0 0 0 0.9011 9.5791 -3.0334 N 0 3 0 0 0 0 1.2314 9.8780 -4.3212 C 0 0 0 0 0 0 2.0995 10.9570 -4.6159 C 0 0 0 0 0 0 2.4334 11.2659 -5.9487 C 0 0 0 0 0 0 1.9015 10.4992 -7.0017 C 0 0 0 0 0 0 1.0352 9.4251 -6.7206 C 0 0 0 0 0 0 0.6930 9.1066 -5.3849 C 0 0 0 0 0 0 -0.1482 8.0738 -5.1043 N 0 3 0 0 0 0 -0.6336 7.3921 -6.0540 O 0 5 0 0 0 0 1.3685 10.2980 -2.0979 O 0 5 0 0 0 0 -0.3347 8.2682 -1.3330 C 0 0 0 0 0 0 -1.5131 8.1411 -0.9952 O 0 0 0 0 0 0 0.7695 8.0835 -0.3658 C 0 0 0 0 0 0 0.9440 8.7873 0.7784 C 0 0 0 0 0 0 0.1063 9.8938 1.2218 C 0 0 0 0 0 0 -0.3104 9.9805 2.3737 O 0 0 0 0 0 0 -0.0827 10.8499 0.3003 N 0 0 0 0 0 0 -0.9325 12.0283 0.4728 C 0 0 0 0 0 0 -2.1729 11.9775 -0.4525 C 0 0 0 0 0 0 -3.1054 13.1565 -0.0952 C 0 0 0 0 0 0 -2.3541 14.4898 -0.3147 C 0 0 0 0 0 0 -1.9385 14.6052 -1.7973 C 0 0 0 0 0 0 -1.0089 13.4273 -2.1603 C 0 0 0 0 0 0 -1.7579 12.0961 -1.9371 C 0 0 0 0 0 0 0.2489 13.4749 -1.2662 C 0 0 0 0 0 0 -0.1661 13.3495 0.2176 C 0 0 0 0 0 0 -1.0922 14.5333 0.5781 C 0 0 0 0 0 0 1.9325 8.4540 1.6167 O 0 0 0 0 0 0 -1.2102 6.0497 -2.6731 H 0 0 0 0 0 0 -2.4600 6.9478 -3.5425 H 0 0 0 0 0 0 -1.3774 5.8486 -4.3930 H 0 0 0 0 0 0 2.5128 11.5538 -3.8154 H 0 0 0 0 0 0 3.0976 12.0922 -6.1607 H 0 0 0 0 0 0 2.1547 10.7330 -8.0265 H 0 0 0 0 0 0 0.6282 8.8418 -7.5345 H 0 0 0 0 0 0 1.4857 7.3150 -0.6093 H 0 0 0 0 0 0 0.4253 10.7645 -0.5808 H 0 0 0 0 0 0 -1.2900 12.0520 1.5045 H 0 0 0 0 0 0 -2.7071 11.0391 -0.2950 H 0 0 0 0 0 0 -4.0072 13.1242 -0.7076 H 0 0 0 0 0 0 -3.4373 13.0752 0.9409 H 0 0 0 0 0 0 -3.0100 15.3222 -0.0564 H 0 0 0 0 0 0 -1.4328 15.5552 -1.9754 H 0 0 0 0 0 0 -2.8207 14.6031 -2.4389 H 0 0 0 0 0 0 -0.7124 13.5064 -3.2069 H 0 0 0 0 0 0 -2.6393 12.0474 -2.5774 H 0 0 0 0 0 0 -1.1301 11.2563 -2.2253 H 0 0 0 0 0 0 0.7873 14.4097 -1.4257 H 0 0 0 0 0 0 0.9448 12.6838 -1.5382 H 0 0 0 0 0 0 0.7217 13.3845 0.8504 H 0 0 0 0 0 0 -1.3726 14.4872 1.6314 H 0 0 0 0 0 0 -0.5660 15.4792 0.4440 H 0 0 0 0 0 0 1.7787 8.9669 2.4018 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 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 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 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 31 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 29 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 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 30 1 0 0 0 24 25 1 0 0 0 24 45 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 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M CHG 4 4 1 11 1 12 -1 13 -1 M END > ZINC01620628 > 32.1569 > 0.000140942 > 1 > ZINC01620628-461 $$$$ ZINC01620628 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -2.5817 8.7357 -4.0529 C 0 0 0 0 0 0 -1.0656 8.6159 -4.2368 C 0 0 0 0 0 0 -0.1360 9.2146 -3.3401 C 0 0 0 0 0 0 1.2072 9.0560 -3.5609 N 0 3 0 0 0 0 1.6553 8.3356 -4.6264 C 0 0 0 0 0 0 3.0423 8.1692 -4.8582 C 0 0 0 0 0 0 3.5026 7.4248 -5.9616 C 0 0 0 0 0 0 2.5797 6.8384 -6.8468 C 0 0 0 0 0 0 1.1980 6.9976 -6.6271 C 0 0 0 0 0 0 0.7249 7.7434 -5.5210 C 0 0 0 0 0 0 -0.6095 7.8999 -5.3032 N 0 3 0 0 0 0 -1.4364 7.3735 -6.1050 O 0 5 0 0 0 0 2.0555 9.5852 -2.7786 O 0 5 0 0 0 0 -0.6168 10.0271 -2.1774 C 0 0 0 0 0 0 -1.4071 10.9600 -2.3384 O 0 0 0 0 0 0 -0.1845 9.6572 -0.8148 C 0 0 0 0 0 0 0.1316 8.4106 -0.3936 C 0 0 0 0 0 0 0.5749 8.2479 0.9806 C 0 0 0 0 0 0 0.2003 8.9259 1.9324 O 0 0 0 0 0 0 1.4430 7.2360 1.1033 N 0 0 0 0 0 0 2.0332 6.7791 2.3566 C 0 0 0 0 0 0 3.3822 6.0630 2.0994 C 0 0 0 0 0 0 4.0273 5.7067 3.4571 C 0 0 0 0 0 0 3.0895 4.7597 4.2387 C 0 0 0 0 0 0 2.8695 3.4663 3.4246 C 0 0 0 0 0 0 2.2278 3.8189 2.0651 C 0 0 0 0 0 0 3.1666 4.7645 1.2847 C 0 0 0 0 0 0 0.8694 4.5139 2.3035 C 0 0 0 0 0 0 1.0907 5.8114 3.1171 C 0 0 0 0 0 0 1.7304 5.4545 4.4768 C 0 0 0 0 0 0 0.0326 7.3090 -1.1620 O 0 0 0 0 0 0 -3.1316 7.9277 -4.5352 H 0 0 0 0 0 0 -2.8649 8.7051 -3.0015 H 0 0 0 0 0 0 -2.9312 9.6768 -4.4771 H 0 0 0 0 0 0 3.7594 8.6183 -4.1860 H 0 0 0 0 0 0 4.5644 7.3077 -6.1276 H 0 0 0 0 0 0 2.9279 6.2677 -7.6964 H 0 0 0 0 0 0 0.4944 6.5459 -7.3119 H 0 0 0 0 0 0 -0.1230 10.4813 -0.1180 H 0 0 0 0 0 0 1.8109 6.8377 0.2543 H 0 0 0 0 0 0 2.2212 7.6576 2.9791 H 0 0 0 0 0 0 4.0530 6.7297 1.5552 H 0 0 0 0 0 0 4.9984 5.2346 3.3028 H 0 0 0 0 0 0 4.2168 6.6122 4.0353 H 0 0 0 0 0 0 3.5430 4.5109 5.1992 H 0 0 0 0 0 0 2.2304 2.7763 3.9773 H 0 0 0 0 0 0 3.8179 2.9490 3.2732 H 0 0 0 0 0 0 2.0728 2.9042 1.4913 H 0 0 0 0 0 0 4.1242 4.2745 1.1035 H 0 0 0 0 0 0 2.7521 4.9841 0.3009 H 0 0 0 0 0 0 0.1956 3.8462 2.8421 H 0 0 0 0 0 0 0.3807 4.7321 1.3541 H 0 0 0 0 0 0 0.1313 6.2991 3.2974 H 0 0 0 0 0 0 1.8653 6.3549 5.0779 H 0 0 0 0 0 0 1.0669 4.8036 5.0476 H 0 0 0 0 0 0 0.0931 6.5685 -0.5733 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 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 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 14 15 2 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 17 31 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 29 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 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 30 1 0 0 0 24 25 1 0 0 0 24 45 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 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M CHG 4 4 1 11 1 12 -1 13 -1 M END > ZINC01620628 > 34.085 > 0.000111654 > 1 > ZINC01620628-462 $$$$ ZINC01620628 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -0.6109 5.8758 -3.4450 C 0 0 0 0 0 0 0.1673 6.7952 -4.3843 C 0 0 0 0 0 0 0.5048 8.1331 -4.0341 C 0 0 0 0 0 0 1.2334 8.8844 -4.9143 N 0 3 0 0 0 0 1.6145 8.3760 -6.1199 C 0 0 0 0 0 0 2.3609 9.1574 -7.0347 C 0 0 0 0 0 0 2.7498 8.6283 -8.2807 C 0 0 0 0 0 0 2.3959 7.3109 -8.6256 C 0 0 0 0 0 0 1.6540 6.5240 -7.7237 C 0 0 0 0 0 0 1.2588 7.0461 -6.4692 C 0 0 0 0 0 0 0.5457 6.2900 -5.5906 N 0 3 0 0 0 0 0.2286 5.1025 -5.8980 O 0 5 0 0 0 0 1.5533 10.0762 -4.6172 O 0 5 0 0 0 0 0.0817 8.7337 -2.7436 C 0 0 0 0 0 0 -1.2542 8.7296 -2.5744 O 0 0 0 0 0 0 0.9945 9.2574 -1.8853 C 0 0 0 0 0 0 0.8212 9.9552 -0.5893 C 0 0 0 0 0 0 -0.5529 10.5184 -0.1542 C 0 0 0 0 0 0 -1.6155 9.9084 -0.2806 O 0 0 0 0 0 0 -0.4376 11.7389 0.3790 N 0 0 0 0 0 0 -1.5357 12.5688 0.8574 C 0 0 0 0 0 0 -2.2499 13.3049 -0.3053 C 0 0 0 0 0 0 -3.4637 14.0753 0.2592 C 0 0 0 0 0 0 -2.9771 15.1117 1.2964 C 0 0 0 0 0 0 -2.0148 16.1077 0.6139 C 0 0 0 0 0 0 -0.8009 15.3407 0.0461 C 0 0 0 0 0 0 -1.2866 14.3035 -0.9897 C 0 0 0 0 0 0 -0.0650 14.6205 1.1966 C 0 0 0 0 0 0 -1.0290 13.6185 1.8770 C 0 0 0 0 0 0 -2.2403 14.3897 2.4468 C 0 0 0 0 0 0 1.7899 10.1493 0.1480 O 0 0 0 0 0 0 -0.2678 4.8438 -3.5212 H 0 0 0 0 0 0 -0.5001 6.1632 -2.4008 H 0 0 0 0 0 0 -1.6697 5.9004 -3.7009 H 0 0 0 0 0 0 2.6358 10.1709 -6.7793 H 0 0 0 0 0 0 3.3188 9.2361 -8.9703 H 0 0 0 0 0 0 2.6917 6.9007 -9.5812 H 0 0 0 0 0 0 1.3856 5.5125 -7.9940 H 0 0 0 0 0 0 2.0295 9.1764 -2.1850 H 0 0 0 0 0 0 0.5047 12.0931 0.4681 H 0 0 0 0 0 0 -2.2522 11.9138 1.3591 H 0 0 0 0 0 0 -2.6043 12.5793 -1.0391 H 0 0 0 0 0 0 -4.0039 14.5721 -0.5476 H 0 0 0 0 0 0 -4.1703 13.3825 0.7184 H 0 0 0 0 0 0 -3.8346 15.6536 1.6977 H 0 0 0 0 0 0 -1.6846 16.8642 1.3273 H 0 0 0 0 0 0 -2.5296 16.6446 -0.1840 H 0 0 0 0 0 0 -0.1212 16.0446 -0.4363 H 0 0 0 0 0 0 -1.7922 14.8053 -1.8157 H 0 0 0 0 0 0 -0.4379 13.7799 -1.4312 H 0 0 0 0 0 0 0.2937 15.3485 1.9254 H 0 0 0 0 0 0 0.8229 14.1130 0.8186 H 0 0 0 0 0 0 -0.5136 13.1150 2.6962 H 0 0 0 0 0 0 -2.9181 13.7054 2.9589 H 0 0 0 0 0 0 -1.9110 15.1109 3.1960 H 0 0 0 0 0 0 -1.4750 9.1505 -1.7428 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 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 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 14 16 2 0 0 0 14 15 1 0 0 0 15 56 1 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 2 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 29 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 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 30 1 0 0 0 24 25 1 0 0 0 24 45 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 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 4 4 1 11 1 12 -1 13 -1 M END > ZINC01620628 > 63.7369 > 8.76823e-05 > 1 > ZINC01620628-463 $$$$ ZINC01620628 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -0.1138 8.2377 -4.7692 C 0 0 0 0 0 0 -1.1218 9.2243 -4.1865 C 0 0 0 0 0 0 -1.2278 9.4690 -2.7900 C 0 0 0 0 0 0 -2.1397 10.3866 -2.3393 N 0 3 0 0 0 0 -2.9444 11.0522 -3.2161 C 0 0 0 0 0 0 -3.8934 11.9972 -2.7568 C 0 0 0 0 0 0 -4.7238 12.6820 -3.6650 C 0 0 0 0 0 0 -4.6168 12.4266 -5.0443 C 0 0 0 0 0 0 -3.6804 11.4853 -5.5134 C 0 0 0 0 0 0 -2.8401 10.7932 -4.6095 C 0 0 0 0 0 0 -1.9354 9.8807 -5.0571 N 0 3 0 0 0 0 -1.8511 9.6332 -6.2970 O 0 5 0 0 0 0 -2.2392 10.6294 -1.0942 O 0 5 0 0 0 0 -0.3833 8.7370 -1.8055 C 0 0 0 0 0 0 -0.6163 7.4140 -1.7545 O 0 0 0 0 0 0 0.5049 9.3087 -0.9628 C 0 0 0 0 0 0 0.7925 10.7508 -0.9970 C 0 0 0 0 0 0 0.8374 11.4344 0.3723 C 0 0 0 0 0 0 1.8430 11.4604 1.0819 O 0 0 0 0 0 0 -0.3528 11.9550 0.6883 N 0 0 0 0 0 0 -0.6593 12.6973 1.9031 C 0 0 0 0 0 0 -2.1842 12.7077 2.1717 C 0 0 0 0 0 0 -2.4503 13.3902 3.5317 C 0 0 0 0 0 0 -1.9319 14.8453 3.4859 C 0 0 0 0 0 0 -2.6719 15.6206 2.3745 C 0 0 0 0 0 0 -2.4114 14.9392 1.0137 C 0 0 0 0 0 0 -2.9274 13.4855 1.0599 C 0 0 0 0 0 0 -0.8959 14.9386 0.7180 C 0 0 0 0 0 0 -0.1549 14.1618 1.8319 C 0 0 0 0 0 0 -0.4153 14.8483 3.1908 C 0 0 0 0 0 0 0.9390 11.3889 -2.0428 O 0 0 0 0 0 0 0.3268 8.6284 -5.6870 H 0 0 0 0 0 0 0.7108 8.0321 -4.0892 H 0 0 0 0 0 0 -0.6125 7.2984 -5.0062 H 0 0 0 0 0 0 -3.9912 12.1960 -1.7003 H 0 0 0 0 0 0 -5.4436 13.4016 -3.3006 H 0 0 0 0 0 0 -5.2521 12.9495 -5.7455 H 0 0 0 0 0 0 -3.6037 11.2921 -6.5741 H 0 0 0 0 0 0 1.0419 8.7297 -0.2270 H 0 0 0 0 0 0 -1.1139 11.7632 0.0374 H 0 0 0 0 0 0 -0.1617 12.1889 2.7322 H 0 0 0 0 0 0 -2.5559 11.6825 2.2075 H 0 0 0 0 0 0 -3.5168 13.3754 3.7594 H 0 0 0 0 0 0 -1.9583 12.8387 4.3341 H 0 0 0 0 0 0 -2.1153 15.3267 4.4474 H 0 0 0 0 0 0 -2.3347 16.6578 2.3484 H 0 0 0 0 0 0 -3.7421 15.6518 2.5833 H 0 0 0 0 0 0 -2.9339 15.4857 0.2277 H 0 0 0 0 0 0 -4.0021 13.4706 1.2445 H 0 0 0 0 0 0 -2.7798 13.0052 0.0936 H 0 0 0 0 0 0 -0.5218 15.9614 0.6617 H 0 0 0 0 0 0 -0.6987 14.4907 -0.2568 H 0 0 0 0 0 0 0.9176 14.1722 1.6313 H 0 0 0 0 0 0 0.1265 14.3312 3.9839 H 0 0 0 0 0 0 -0.0339 15.8700 3.1763 H 0 0 0 0 0 0 -0.1140 7.0510 -1.0406 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 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 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 14 16 2 0 0 0 14 15 1 0 0 0 15 56 1 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 2 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 29 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 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 30 1 0 0 0 24 25 1 0 0 0 24 45 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 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 4 4 1 11 1 12 -1 13 -1 M END > ZINC01620628 > 55.8931 > 0.000104867 > 1 > ZINC01620628-464 $$$$ ZINC01620628 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -1.2533 6.2534 -4.0679 C 0 0 0 0 0 0 -0.3657 7.4959 -4.1779 C 0 0 0 0 0 0 -0.1889 8.4410 -3.1287 C 0 0 0 0 0 0 0.6064 9.5339 -3.3418 N 0 3 0 0 0 0 1.2524 9.7059 -4.5302 C 0 0 0 0 0 0 2.0830 10.8313 -4.7498 C 0 0 0 0 0 0 2.7492 11.0023 -5.9788 C 0 0 0 0 0 0 2.5913 10.0498 -7.0024 C 0 0 0 0 0 0 1.7658 8.9276 -6.7965 C 0 0 0 0 0 0 1.0918 8.7473 -5.5657 C 0 0 0 0 0 0 0.2863 7.6698 -5.3592 N 0 3 0 0 0 0 0.1373 6.8109 -6.2772 O 0 5 0 0 0 0 0.7402 10.4137 -2.4396 O 0 5 0 0 0 0 -0.9010 8.2688 -1.8279 C 0 0 0 0 0 0 -2.1125 8.4489 -1.6968 O 0 0 0 0 0 0 -0.1002 7.6829 -0.6629 C 0 0 0 0 0 0 0.7242 8.7658 0.0203 C 0 0 0 0 0 0 -0.0627 9.8462 0.7812 C 0 0 0 0 0 0 -0.7156 9.5927 1.7928 O 0 0 0 0 0 0 0.0114 11.0431 0.1899 N 0 0 0 0 0 0 -0.7017 12.2369 0.6265 C 0 0 0 0 0 0 -2.1385 12.2867 0.0477 C 0 0 0 0 0 0 -2.8802 13.4972 0.6558 C 0 0 0 0 0 0 -2.1331 14.7973 0.2826 C 0 0 0 0 0 0 -2.0966 14.9436 -1.2543 C 0 0 0 0 0 0 -1.3572 13.7341 -1.8662 C 0 0 0 0 0 0 -2.1004 12.4334 -1.4916 C 0 0 0 0 0 0 0.0853 13.6865 -1.3179 C 0 0 0 0 0 0 0.0478 13.5298 0.2204 C 0 0 0 0 0 0 -0.6884 14.7439 0.8302 C 0 0 0 0 0 0 1.9556 8.7446 -0.0302 O 0 0 0 0 0 0 -0.6545 5.3571 -4.2334 H 0 0 0 0 0 0 -1.7632 6.1369 -3.1139 H 0 0 0 0 0 0 -2.0187 6.2834 -4.8442 H 0 0 0 0 0 0 2.2132 11.5687 -3.9706 H 0 0 0 0 0 0 3.3819 11.8653 -6.1335 H 0 0 0 0 0 0 3.1011 10.1774 -7.9472 H 0 0 0 0 0 0 1.6462 8.2005 -7.5872 H 0 0 0 0 0 0 0.5597 6.8950 -1.0223 H 0 0 0 0 0 0 0.5093 11.0772 -0.7004 H 0 0 0 0 0 0 -0.7612 12.2062 1.7172 H 0 0 0 0 0 0 -2.6736 11.3736 0.3135 H 0 0 0 0 0 0 -3.9076 13.5322 0.2913 H 0 0 0 0 0 0 -2.9439 13.3944 1.7400 H 0 0 0 0 0 0 -2.6542 15.6521 0.7157 H 0 0 0 0 0 0 -1.5984 15.8727 -1.5341 H 0 0 0 0 0 0 -3.1102 15.0078 -1.6523 H 0 0 0 0 0 0 -1.3291 13.8355 -2.9517 H 0 0 0 0 0 0 -3.1148 12.4499 -1.8913 H 0 0 0 0 0 0 -1.6123 11.5719 -1.9476 H 0 0 0 0 0 0 0.6198 14.5977 -1.5884 H 0 0 0 0 0 0 0.6404 12.8695 -1.7766 H 0 0 0 0 0 0 1.0667 13.4987 0.6090 H 0 0 0 0 0 0 -0.6994 14.6718 1.9186 H 0 0 0 0 0 0 -0.1587 15.6666 0.5904 H 0 0 0 0 0 0 -0.7819 7.2445 0.0654 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 4 2 0 0 0 3 14 1 0 0 0 4 5 1 0 0 0 4 13 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 14 16 1 0 0 0 14 15 2 0 0 0 16 56 1 0 0 0 16 39 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 2 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 29 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 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 30 1 0 0 0 24 25 1 0 0 0 24 45 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 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 4 4 1 11 1 12 -1 13 -1 M END > ZINC01620628 > 26.1067 > 8.9868e-05 > 1 > ZINC01620628-465 $$$$ ZINC01628288 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 1.1947 5.7593 -0.8247 C 0 0 0 0 0 0 0.0336 5.0699 -0.3845 O 0 0 0 0 0 0 0.1607 3.7465 -0.0077 C 0 0 0 0 0 0 1.3844 3.0320 -0.0355 C 0 0 0 0 0 0 1.4557 1.6789 0.3619 C 0 0 0 0 0 0 0.2739 1.0428 0.7950 C 0 0 0 0 0 0 -0.9492 1.7357 0.8291 C 0 0 0 0 0 0 -1.0118 3.0892 0.4244 C 0 0 0 0 0 0 -2.1966 3.8711 0.4263 N 0 0 0 0 0 0 -3.4618 3.5328 0.6903 C 0 0 0 0 0 0 -3.8572 2.4133 1.0086 O 0 0 0 0 0 0 -4.2737 4.5894 0.5600 N 0 0 0 0 0 0 -5.3803 4.8509 1.4319 C 0 0 0 0 0 0 -5.5892 4.5138 -0.0031 C 0 0 0 0 0 0 2.7361 0.9479 0.3245 C 0 0 0 0 0 0 3.9249 1.5505 0.7856 C 0 0 0 0 0 0 5.1480 0.8577 0.7486 C 0 0 0 0 0 0 5.2035 -0.4617 0.2428 C 0 0 0 0 0 0 4.0239 -1.0854 -0.2189 C 0 0 0 0 0 0 2.8004 -0.3716 -0.1740 C 0 0 0 0 0 0 4.1445 -2.3769 -0.6956 O 0 0 0 0 0 0 2.9762 -3.0322 -1.1679 C 0 0 0 0 0 0 6.3876 -1.2408 0.1678 N 0 0 0 0 0 0 7.6570 -0.9224 0.4366 C 0 0 0 0 0 0 8.0580 0.1703 0.8315 O 0 0 0 0 0 0 8.4662 -1.9659 0.2150 N 0 0 0 0 0 0 9.5861 -2.2912 1.0475 C 0 0 0 0 0 0 9.7728 -1.8476 -0.3613 C 0 0 0 0 0 0 0.9287 6.7849 -1.0804 H 0 0 0 0 0 0 1.9541 5.8019 -0.0427 H 0 0 0 0 0 0 1.6187 5.2974 -1.7173 H 0 0 0 0 0 0 2.2931 3.5054 -0.3720 H 0 0 0 0 0 0 0.2997 0.0122 1.1176 H 0 0 0 0 0 0 -1.8226 1.2045 1.1750 H 0 0 0 0 0 0 -2.0568 4.8328 0.1598 H 0 0 0 0 0 0 -5.6248 4.0959 2.1788 H 0 0 0 0 0 0 -5.5171 5.8829 1.7472 H 0 0 0 0 0 0 -5.8715 5.3111 -0.6870 H 0 0 0 0 0 0 -5.9782 3.5257 -0.2482 H 0 0 0 0 0 0 3.9047 2.5541 1.1846 H 0 0 0 0 0 0 6.0269 1.3621 1.1196 H 0 0 0 0 0 0 1.8862 -0.8190 -0.5308 H 0 0 0 0 0 0 3.2375 -4.0356 -1.5037 H 0 0 0 0 0 0 2.2290 -3.1335 -0.3796 H 0 0 0 0 0 0 2.5386 -2.5050 -2.0167 H 0 0 0 0 0 0 6.2432 -2.1799 -0.1677 H 0 0 0 0 0 0 9.8427 -1.5940 1.8449 H 0 0 0 0 0 0 9.7272 -3.3439 1.2826 H 0 0 0 0 0 0 10.0440 -2.5914 -1.1073 H 0 0 0 0 0 0 10.1585 -0.8438 -0.5379 H 0 0 0 0 0 0 1 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 15 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 14 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 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 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 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 26 1 0 0 0 26 28 1 0 0 0 26 27 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 > ZINC01628288 > -0.442869 > 8.31388e-05 > 1 > ZINC01628288-466 $$$$ ZINC01655361 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.0174 1.5603 4.9669 C 0 0 0 0 0 0 -0.8786 1.8720 3.7406 C 0 0 0 0 0 0 -0.2381 1.3631 2.5806 O 0 0 0 0 0 0 -0.8078 1.5370 1.3859 C 0 0 0 0 0 0 -1.8778 2.1080 1.1676 O 0 0 0 0 0 0 0.0519 0.9320 0.2701 C 0 0 2 0 0 0 0.2848 -0.1078 0.5019 H 0 0 0 0 0 0 1.3467 1.7559 0.0810 C 0 0 0 0 0 0 2.2398 1.2636 -1.0414 C 0 0 0 0 0 0 3.1204 0.1820 -0.8262 C 0 0 0 0 0 0 3.9098 -0.3083 -1.8849 C 0 0 0 0 0 0 3.8238 0.2860 -3.1592 C 0 0 0 0 0 0 2.9679 1.3825 -3.3683 C 0 0 0 0 0 0 2.1817 1.8760 -2.3108 C 0 0 0 0 0 0 4.5552 -0.1932 -4.2022 O 0 0 0 0 0 0 -0.9384 0.0556 -1.8493 C 0 0 0 0 0 0 -0.1029 -1.1446 -2.0926 C 0 0 1 0 0 0 0.8648 -1.1059 -1.5961 H 0 0 0 0 0 0 -0.9515 -2.3477 -1.6084 C 0 0 0 0 0 0 -2.3467 -2.4098 -2.2857 C 0 0 0 0 0 0 -3.0080 -1.0104 -2.4178 C 0 0 0 0 0 0 -2.0137 0.1067 -2.8623 C 0 0 2 0 0 0 -1.1816 -0.2017 -4.1582 C 0 0 2 0 0 0 0.0051 -1.0879 -3.6299 C 0 0 0 0 0 0 -0.6129 1.0868 -4.8060 C 0 0 0 0 0 0 -2.0242 -0.8774 -5.2102 N 0 3 0 0 0 0 -3.1069 -0.3609 -5.4637 O 0 0 0 0 0 0 -1.5905 -1.8763 -5.7691 O 0 5 0 0 0 0 -2.6630 1.3688 -2.8215 O 0 0 0 0 0 0 0.1206 0.4859 5.0907 H 0 0 0 0 0 0 0.9680 2.0197 4.8848 H 0 0 0 0 0 0 -0.4856 1.9411 5.8751 H 0 0 0 0 0 0 -1.0199 2.9499 3.6460 H 0 0 0 0 0 0 -1.8659 1.4202 3.8498 H 0 0 0 0 0 0 1.1080 2.8075 -0.0905 H 0 0 0 0 0 0 1.9315 1.7401 1.0031 H 0 0 0 0 0 0 3.1948 -0.2820 0.1477 H 0 0 0 0 0 0 4.5760 -1.1415 -1.7106 H 0 0 0 0 0 0 2.9235 1.8489 -4.3428 H 0 0 0 0 0 0 1.5381 2.7264 -2.4853 H 0 0 0 0 0 0 5.2686 -0.7661 -3.9602 H 0 0 0 0 0 0 -1.0767 -2.2938 -0.5248 H 0 0 0 0 0 0 -0.4157 -3.2812 -1.7915 H 0 0 0 0 0 0 -3.0031 -3.0867 -1.7363 H 0 0 0 0 0 0 -2.2432 -2.8565 -3.2756 H 0 0 0 0 0 0 -3.4471 -0.7439 -1.4538 H 0 0 0 0 0 0 -3.8570 -1.0759 -3.1000 H 0 0 0 0 0 0 0.9626 -0.6490 -3.9133 H 0 0 0 0 0 0 0.0262 -2.0985 -4.0377 H 0 0 0 0 0 0 -0.0248 1.6773 -4.1057 H 0 0 0 0 0 0 0.0286 0.8440 -5.6544 H 0 0 0 0 0 0 -1.4081 1.7296 -5.1856 H 0 0 0 0 0 0 -3.2926 1.4038 -3.5364 H 0 0 0 0 0 0 -0.8228 0.9516 -0.9205 N 0 3 0 0 0 0 -1.5655 1.6614 -0.8814 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 54 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 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 41 1 0 0 0 16 22 1 0 0 0 16 17 1 0 0 0 16 54 2 0 0 0 17 18 1 0 0 0 17 24 1 0 0 0 17 19 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 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 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 25 52 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 53 1 0 0 0 54 55 1 0 0 0 M CHG 3 26 1 28 -1 54 1 M END > ZINC01655361 > 6_S_54_4_8_7 > 17_S_16_24_19_18 > 22_S_29_16_23_21 > 23_R_26_22_24_25 > 32.1605 > 6.44215e-05 > 1 > 6_S_54_4_8_7 > 17_S_16_24_19_18 > 22_S_29_16_23_21 > 23_R_26_22_24_25 > 6_S_54_4_8_7 > 17_S_16_24_19_18 > 22_S_29_16_23_21 > 23_R_26_22_24_25 > ZINC01655361-467 $$$$ ZINC01778967 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -4.4690 3.4676 1.2664 C 0 0 0 0 0 0 -3.1466 3.0244 0.6755 C 0 0 0 0 0 0 -1.9510 3.2008 1.3990 C 0 0 0 0 0 0 -0.7236 2.7846 0.8490 C 0 0 0 0 0 0 -0.6742 2.1810 -0.4260 C 0 0 0 0 0 0 -1.8785 2.0118 -1.1514 C 0 0 0 0 0 0 -3.1056 2.4285 -0.6004 C 0 0 0 0 0 0 0.6067 1.8022 -0.9127 N 0 0 0 0 0 0 0.9465 1.0244 -1.9570 C 0 0 0 0 0 0 0.1457 0.4719 -2.7067 O 0 0 0 0 0 0 2.4459 0.8214 -2.1999 C 0 0 0 0 0 0 3.2110 1.4483 -1.1707 O 0 0 0 0 0 0 4.5444 1.3688 -1.2128 C 0 0 0 0 0 0 5.2019 0.7914 -2.0809 O 0 0 0 0 0 0 5.2138 2.0852 -0.0434 C 0 0 0 0 0 0 6.6558 1.9531 -0.1606 N 0 0 0 0 0 0 7.5196 2.3601 0.7686 C 0 0 0 0 0 0 7.1651 2.9308 1.7972 O 0 0 0 0 0 0 8.9697 2.1478 0.4502 C 0 0 0 0 0 0 9.3948 1.0228 -0.2915 C 0 0 0 0 0 0 10.7668 0.8253 -0.5784 C 0 0 0 0 0 0 11.7094 1.7622 -0.0992 C 0 0 0 0 0 0 11.3040 2.8853 0.6575 C 0 0 0 0 0 0 9.9271 3.0641 0.9314 C 0 0 0 0 0 0 12.2897 3.7488 1.0901 O 0 0 0 0 0 0 11.9061 4.8872 1.8464 C 0 0 0 0 0 0 13.0370 1.5797 -0.3878 O 0 0 0 0 0 0 13.7458 0.9230 0.6486 C 0 0 0 0 0 0 11.2535 -0.2469 -1.2980 O 0 0 0 0 0 0 10.3285 -1.1752 -1.8431 C 0 0 0 0 0 0 -4.3313 4.3103 1.9445 H 0 0 0 0 0 0 -5.1609 3.7773 0.4826 H 0 0 0 0 0 0 -4.9251 2.6488 1.8233 H 0 0 0 0 0 0 -1.9702 3.6555 2.3791 H 0 0 0 0 0 0 0.1795 2.9310 1.4231 H 0 0 0 0 0 0 -1.8915 1.5701 -2.1361 H 0 0 0 0 0 0 -4.0151 2.2878 -1.1665 H 0 0 0 0 0 0 1.3990 2.1299 -0.3824 H 0 0 0 0 0 0 2.6531 -0.2500 -2.2323 H 0 0 0 0 0 0 2.7014 1.2388 -3.1757 H 0 0 0 0 0 0 4.9369 3.1398 -0.0467 H 0 0 0 0 0 0 4.8741 1.6512 0.8978 H 0 0 0 0 0 0 6.9965 1.5238 -1.0095 H 0 0 0 0 0 0 8.6573 0.3107 -0.6266 H 0 0 0 0 0 0 9.5759 3.9049 1.5108 H 0 0 0 0 0 0 11.4177 4.6006 2.7787 H 0 0 0 0 0 0 12.7950 5.4628 2.1041 H 0 0 0 0 0 0 11.2447 5.5407 1.2760 H 0 0 0 0 0 0 13.3235 -0.0625 0.8504 H 0 0 0 0 0 0 14.7854 0.7881 0.3507 H 0 0 0 0 0 0 13.7340 1.5040 1.5716 H 0 0 0 0 0 0 9.7688 -1.6869 -1.0592 H 0 0 0 0 0 0 9.6328 -0.6902 -2.5293 H 0 0 0 0 0 0 10.8719 -1.9332 -2.4071 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 12 1 0 0 0 11 39 1 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 41 1 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 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 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC01778967 > -21.774 > 0.000119643 > 1 > ZINC01778967-468 $$$$ ZINC01781034 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.0636 11.0942 -1.6263 C 0 0 0 0 0 0 6.8780 10.3276 -1.7775 O 0 0 0 0 0 0 6.1249 10.0656 -0.6539 C 0 0 0 0 0 0 6.4590 10.5015 0.6510 C 0 0 0 0 0 0 5.6305 10.1874 1.7460 C 0 0 0 0 0 0 4.4477 9.4302 1.5642 C 0 0 0 0 0 0 4.1161 8.9963 0.2603 C 0 0 0 0 0 0 4.9497 9.3130 -0.8350 C 0 0 0 0 0 0 2.9280 8.2330 0.0590 N 0 0 0 0 0 0 3.0192 6.8776 0.1998 C 0 0 0 0 0 0 4.1106 6.3193 0.3709 O 0 0 0 0 0 0 1.7567 6.1328 0.1182 C 0 0 0 0 0 0 1.7989 4.7850 0.3065 C 0 0 0 0 0 0 0.7056 3.8047 0.3904 C 0 0 0 0 0 0 0.6483 2.7512 -0.5440 C 0 0 0 0 0 0 -0.3730 1.7727 -0.4707 C 0 0 0 0 0 0 -1.3238 1.8674 0.5689 C 0 0 0 0 0 0 -1.2711 2.8992 1.5262 C 0 0 0 0 0 0 -0.2405 3.8643 1.4352 C 0 0 0 0 0 0 -2.2481 2.8885 2.5019 O 0 0 0 0 0 0 -2.2334 3.9260 3.4715 C 0 0 0 0 0 0 -2.3267 0.9517 0.6813 O 0 0 0 0 0 0 -0.4983 0.7224 -1.3571 O 0 0 0 0 0 0 0.4487 0.6070 -2.4074 C 0 0 0 0 0 0 0.5603 6.9688 -0.1618 C 0 0 0 0 0 0 0.5596 8.2236 -0.3014 N 0 0 0 0 0 0 1.7652 8.9203 -0.1790 C 0 0 0 0 0 0 1.7671 10.1442 -0.3088 O 0 0 0 0 0 0 -0.6180 6.2796 -0.3111 O 0 0 0 0 0 0 3.5886 9.0817 2.5872 O 0 0 0 0 0 0 3.8830 9.5434 3.8966 C 0 0 0 0 0 0 7.8474 12.0901 -1.2372 H 0 0 0 0 0 0 8.7793 10.5962 -0.9708 H 0 0 0 0 0 0 8.5387 11.2170 -2.5995 H 0 0 0 0 0 0 7.3492 11.0806 0.8408 H 0 0 0 0 0 0 5.9286 10.5415 2.7201 H 0 0 0 0 0 0 4.6887 8.9784 -1.8278 H 0 0 0 0 0 0 2.7628 4.3340 0.5004 H 0 0 0 0 0 0 1.3983 2.7159 -1.3188 H 0 0 0 0 0 0 -0.1610 4.6665 2.1519 H 0 0 0 0 0 0 -2.3488 4.9068 3.0079 H 0 0 0 0 0 0 -3.0667 3.7874 4.1602 H 0 0 0 0 0 0 -1.3145 3.9093 4.0591 H 0 0 0 0 0 0 -2.8510 1.1770 1.4358 H 0 0 0 0 0 0 1.4595 0.4725 -2.0199 H 0 0 0 0 0 0 0.2088 -0.2679 -3.0114 H 0 0 0 0 0 0 0.4239 1.4775 -3.0641 H 0 0 0 0 0 0 -1.2507 6.9422 -0.5446 H 0 0 0 0 0 0 4.8337 9.1463 4.2546 H 0 0 0 0 0 0 3.9053 10.6332 3.9394 H 0 0 0 0 0 0 3.1058 9.2032 4.5808 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 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 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 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 23 1 0 0 0 17 18 2 0 0 0 17 22 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 21 41 1 0 0 0 21 42 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 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01781034 > 9.5755 > 4.71878e-05 > 1 > ZINC01781034-469 $$$$ ZINC01800281 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 4.6977 6.9814 -1.7364 C 0 0 0 0 0 0 5.0984 5.7559 -0.9040 C 0 0 0 0 0 0 6.3448 6.0255 -0.0535 C 0 0 0 0 0 0 4.0673 5.3522 -0.0204 O 0 0 0 0 0 0 2.7510 4.5530 -0.5433 P 0 0 0 0 0 0 2.7109 4.2075 -1.9931 O 0 0 0 0 0 0 1.3065 5.6076 0.0247 C 0 0 1 0 0 0 1.4438 5.7953 1.0884 H 0 0 0 0 0 0 1.3778 6.9458 -0.6996 C 0 0 0 0 0 0 1.1304 7.0383 -2.0873 C 0 0 0 0 0 0 1.1921 8.2829 -2.7434 C 0 0 0 0 0 0 1.4934 9.4620 -2.0182 C 0 0 0 0 0 0 1.7241 9.3648 -0.6322 C 0 0 0 0 0 0 1.6643 8.1212 0.0253 C 0 0 0 0 0 0 1.5791 10.7178 -2.5779 O 0 0 0 0 0 0 1.3483 10.8451 -3.9731 C 0 0 0 0 0 0 0.0224 4.9550 -0.2024 N 0 0 0 0 0 0 -0.5530 3.9921 0.5409 C 0 0 0 0 0 0 -0.1215 3.6882 1.8516 C 0 0 0 0 0 0 -0.7512 2.6668 2.5862 C 0 0 0 0 0 0 -1.8178 1.9443 2.0194 C 0 0 0 0 0 0 -2.2659 2.2380 0.7110 C 0 0 0 0 0 0 -1.6249 3.2671 -0.0168 C 0 0 0 0 0 0 -3.3819 1.4815 0.1111 N 0 3 0 0 0 0 -3.9114 0.6017 0.7827 O 0 0 0 0 0 0 -3.7255 1.7632 -1.0325 O 0 5 0 0 0 0 2.7008 3.2845 0.4745 O 0 0 0 0 0 0 2.8297 1.9569 -0.0011 C 0 0 0 0 0 0 3.3328 1.0973 1.1637 C 0 0 0 0 0 0 1.5060 1.4305 -0.5744 C 0 0 0 0 0 0 3.8687 6.7511 -2.4041 H 0 0 0 0 0 0 4.3989 7.8151 -1.1010 H 0 0 0 0 0 0 5.5250 7.3185 -2.3609 H 0 0 0 0 0 0 5.3136 4.9275 -1.5819 H 0 0 0 0 0 0 6.6262 5.1387 0.5148 H 0 0 0 0 0 0 7.1953 6.3046 -0.6759 H 0 0 0 0 0 0 6.1687 6.8335 0.6570 H 0 0 0 0 0 0 0.9116 6.1493 -2.6616 H 0 0 0 0 0 0 1.0072 8.3039 -3.8062 H 0 0 0 0 0 0 1.9494 10.2582 -0.0684 H 0 0 0 0 0 0 1.8436 8.0760 1.0896 H 0 0 0 0 0 0 1.4506 11.8914 -4.2606 H 0 0 0 0 0 0 2.0746 10.2721 -4.5511 H 0 0 0 0 0 0 0.3398 10.5269 -4.2410 H 0 0 0 0 0 0 -0.1875 4.9244 -1.1890 H 0 0 0 0 0 0 0.6976 4.2177 2.3136 H 0 0 0 0 0 0 -0.4128 2.4372 3.5862 H 0 0 0 0 0 0 -2.2940 1.1613 2.5926 H 0 0 0 0 0 0 -1.9661 3.4957 -1.0161 H 0 0 0 0 0 0 3.5829 1.9464 -0.7918 H 0 0 0 0 0 0 2.6213 1.1004 1.9899 H 0 0 0 0 0 0 3.4855 0.0632 0.8544 H 0 0 0 0 0 0 4.2830 1.4749 1.5420 H 0 0 0 0 0 0 0.7344 1.3841 0.1926 H 0 0 0 0 0 0 1.1408 2.0645 -1.3825 H 0 0 0 0 0 0 1.6293 0.4259 -0.9791 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 5 27 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 17 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 13 40 1 0 0 0 14 41 1 0 0 0 15 16 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC01800281 > 7_S_5_17_9_8 > 1.70804 > 8.33214e-05 > 1 > 7_S_5_17_9_8 > 7_S_5_17_9_8 > ZINC01800281-470 $$$$ ZINC01806189 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.1842 1.4927 -0.2669 C 0 0 0 0 0 0 0.0558 -0.0212 -0.1167 C 0 0 0 0 0 0 -1.2175 -0.6859 0.4582 C 0 0 0 0 0 0 -1.2094 -2.1997 0.3103 C 0 0 0 0 0 0 -0.4847 -2.8878 -0.5960 C 0 0 0 0 0 0 -0.5159 -4.4079 -0.6773 C 0 0 1 0 0 0 0.5212 -4.7426 -0.6078 H 0 0 0 0 0 0 -1.2614 -4.9857 0.5272 C 0 0 0 0 0 0 -1.9636 -4.1913 1.3831 C 0 0 0 0 0 0 -2.0006 -2.8240 1.2435 O 0 0 0 0 0 0 -2.6886 -4.5894 2.4907 N 0 0 0 0 0 0 -1.1620 -6.4710 0.6491 C 0 0 0 0 0 0 -0.1708 -7.1097 0.2911 O 0 0 0 0 0 0 -2.2687 -7.0444 1.1736 O 0 0 0 0 0 0 -2.4402 -8.4532 1.0952 C 0 0 0 0 0 0 -3.2328 -8.8177 -0.1702 C 0 0 0 0 0 0 -2.3976 -8.7166 -1.3123 O 0 0 0 0 0 0 -3.0798 -8.9934 -2.5227 C 0 0 0 0 0 0 -1.1129 -4.9079 -1.9932 C 0 0 0 0 0 0 -2.4016 -4.4958 -2.3955 C 0 0 0 0 0 0 -2.9580 -4.9831 -3.5921 C 0 0 0 0 0 0 -2.2324 -5.8911 -4.3872 C 0 0 0 0 0 0 -0.9426 -6.3210 -3.9963 C 0 0 0 0 0 0 -0.3905 -5.8156 -2.7974 C 0 0 0 0 0 0 -0.1933 -7.2910 -4.8204 N 0 3 0 0 0 0 -0.7690 -7.7981 -5.7793 O 0 0 0 0 0 0 0.9653 -7.5501 -4.5115 O 0 5 0 0 0 0 0.4221 -2.1563 -1.5121 C 0 0 0 0 0 0 1.2148 -2.7112 -2.2718 O 0 0 0 0 0 0 0.3606 -0.6239 -1.5108 C 0 0 0 0 0 0 1.2459 -0.2273 0.8478 C 0 0 0 0 0 0 0.6967 1.9978 -0.6657 H 0 0 0 0 0 0 -1.0131 1.7031 -0.9441 H 0 0 0 0 0 0 -0.4210 1.9564 0.6916 H 0 0 0 0 0 0 -1.3525 -0.4233 1.5086 H 0 0 0 0 0 0 -2.1031 -0.3217 -0.0646 H 0 0 0 0 0 0 -2.8964 -5.5690 2.6371 H 0 0 0 0 0 0 -3.2635 -3.9329 2.9989 H 0 0 0 0 0 0 -1.4936 -8.9942 1.1379 H 0 0 0 0 0 0 -3.0098 -8.7591 1.9725 H 0 0 0 0 0 0 -3.5931 -9.8439 -0.0855 H 0 0 0 0 0 0 -4.1074 -8.1724 -0.2681 H 0 0 0 0 0 0 -2.3822 -8.9340 -3.3579 H 0 0 0 0 0 0 -3.5094 -9.9959 -2.5169 H 0 0 0 0 0 0 -3.8764 -8.2694 -2.6991 H 0 0 0 0 0 0 -2.9700 -3.8105 -1.7825 H 0 0 0 0 0 0 -3.9442 -4.6653 -3.8982 H 0 0 0 0 0 0 -2.6705 -6.2639 -5.3017 H 0 0 0 0 0 0 0.5900 -6.1447 -2.4824 H 0 0 0 0 0 0 -0.4103 -0.3305 -2.2234 H 0 0 0 0 0 0 1.3038 -0.2353 -1.8956 H 0 0 0 0 0 0 1.0558 0.2349 1.8174 H 0 0 0 0 0 0 1.4552 -1.2812 1.0339 H 0 0 0 0 0 0 2.1594 0.2177 0.4509 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 30 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 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 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 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 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 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 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC01806189 > 6_S_8_5_19_7 > 45.768 > 9.63356e-05 > 1 > 6_S_8_5_19_7 > 6_S_8_5_19_7 > ZINC01806189-471 $$$$ ZINC01812927 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.1887 1.0972 0.4293 C 0 0 0 0 0 0 -5.7654 1.6009 0.1770 C 0 0 0 0 0 0 -4.9410 1.2269 1.2680 O 0 0 0 0 0 0 -3.6319 1.5689 1.2631 C 0 0 0 0 0 0 -3.1351 2.2263 0.3464 O 0 0 0 0 0 0 -2.8633 1.0615 2.4593 C 0 0 0 0 0 0 -3.4717 0.8046 3.6518 C 0 0 0 0 0 0 -2.8010 0.2717 4.7181 O 0 0 0 0 0 0 -1.5272 -0.2107 4.5824 C 0 0 0 0 0 0 -0.7898 -0.0105 3.4632 C 0 0 0 0 0 0 -1.3601 0.7501 2.2398 C 0 0 2 0 0 0 -0.5791 2.0303 1.9821 C 0 0 0 0 0 0 -0.4257 3.1366 2.8385 C 0 0 0 0 0 0 0.3581 4.2225 2.3890 C 0 0 0 0 0 0 0.9674 4.1928 1.1109 C 0 0 0 0 0 0 0.8042 3.0763 0.2612 C 0 0 0 0 0 0 0.0229 2.0039 0.7288 C 0 0 0 0 0 0 -0.2854 0.7925 0.0896 N 0 0 0 0 0 0 -1.0691 0.0394 0.8884 C 0 0 0 0 0 0 -1.5201 -1.0737 0.6134 O 0 0 0 0 0 0 0.1586 0.4427 -1.2573 C 0 0 0 0 0 0 -0.6677 1.1589 -2.3075 C 0 0 0 0 0 0 -0.1552 1.8764 -3.3189 C 0 0 0 0 0 0 0.5433 -0.6849 3.3432 C 0 0 0 0 0 0 0.7944 -1.8108 3.7770 O 0 0 0 0 0 0 1.4434 0.0508 2.6751 O 0 0 0 0 0 0 2.7283 -0.4744 2.4061 C 0 0 0 0 0 0 3.5178 0.5020 1.5624 C 0 0 0 0 0 0 4.6850 1.0519 1.9300 C 0 0 0 0 0 0 -1.1070 -0.9448 5.8473 C 0 0 0 0 0 0 -4.7895 1.0421 3.9986 N 0 0 0 0 0 0 -7.6041 1.5309 1.3390 H 0 0 0 0 0 0 -7.8454 1.3650 -0.3984 H 0 0 0 0 0 0 -7.2071 0.0120 0.5323 H 0 0 0 0 0 0 -5.7633 2.6862 0.0643 H 0 0 0 0 0 0 -5.3723 1.1734 -0.7468 H 0 0 0 0 0 0 -0.8945 3.1552 3.8120 H 0 0 0 0 0 0 0.4915 5.0850 3.0257 H 0 0 0 0 0 0 1.5602 5.0334 0.7809 H 0 0 0 0 0 0 1.2621 3.0536 -0.7166 H 0 0 0 0 0 0 0.0650 -0.6329 -1.4165 H 0 0 0 0 0 0 1.2165 0.6807 -1.3696 H 0 0 0 0 0 0 -1.7414 1.0658 -2.2130 H 0 0 0 0 0 0 -0.8011 2.3630 -4.0354 H 0 0 0 0 0 0 0.9113 1.9901 -3.4470 H 0 0 0 0 0 0 3.2540 -0.6720 3.3415 H 0 0 0 0 0 0 2.6408 -1.4189 1.8671 H 0 0 0 0 0 0 3.0854 0.7581 0.6059 H 0 0 0 0 0 0 5.1414 0.8188 2.8813 H 0 0 0 0 0 0 5.2005 1.7468 1.2831 H 0 0 0 0 0 0 -0.1183 -0.6249 6.1773 H 0 0 0 0 0 0 -1.8084 -0.7495 6.6588 H 0 0 0 0 0 0 -1.0860 -2.0211 5.6739 H 0 0 0 0 0 0 -5.1587 0.6316 4.8443 H 0 0 0 0 0 0 -5.4656 1.1786 3.2570 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 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 24 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 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 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 23 2 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 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 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC01812927 > 11_S_19_10_6_12 > 40.0222 > 8.89159e-05 > 1 > 11_S_19_10_6_12 > 11_S_19_10_6_12 > ZINC01812927-472 $$$$ ZINC01812928 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.9297 -1.8024 2.9641 C 0 0 0 0 0 0 -1.2120 -0.6873 1.9541 C 0 0 0 0 0 0 -0.0541 0.1192 1.8180 O 0 0 0 0 0 0 -0.0753 1.1775 0.9754 C 0 0 0 0 0 0 -1.0621 1.4423 0.2861 O 0 0 0 0 0 0 1.1995 1.9842 0.9794 C 0 0 0 0 0 0 2.4041 1.4288 1.2917 C 0 0 0 0 0 0 3.5543 2.1657 1.3688 O 0 0 0 0 0 0 3.5273 3.5330 1.2995 C 0 0 0 0 0 0 2.3989 4.2213 0.9924 C 0 0 0 0 0 0 1.0585 3.5043 0.7157 C 0 0 1 0 0 0 0.5849 3.7721 -0.7047 C 0 0 0 0 0 0 1.2275 3.4271 -1.9084 C 0 0 0 0 0 0 0.5949 3.7724 -3.1233 C 0 0 0 0 0 0 -0.6514 4.4446 -3.1222 C 0 0 0 0 0 0 -1.2857 4.7837 -1.9063 C 0 0 0 0 0 0 -0.6378 4.4342 -0.7069 C 0 0 0 0 0 0 -1.0522 4.6489 0.6178 N 0 0 0 0 0 0 -0.1368 4.1477 1.4716 C 0 0 0 0 0 0 -0.2023 4.1774 2.7025 O 0 0 0 0 0 0 -2.3175 5.2740 0.9915 C 0 0 0 0 0 0 -3.4450 4.2599 0.9846 C 0 0 0 0 0 0 -4.2752 4.0412 2.0155 C 0 0 0 0 0 0 2.3733 5.7184 1.0350 C 0 0 0 0 0 0 1.7441 6.4206 0.2424 O 0 0 0 0 0 0 3.0892 6.2309 2.0513 O 0 0 0 0 0 0 3.1327 7.6327 2.2380 C 0 0 0 0 0 0 4.0239 7.9762 3.4111 C 0 0 0 0 0 0 5.1370 8.7208 3.3254 C 0 0 0 0 0 0 4.9171 4.0923 1.5692 C 0 0 0 0 0 0 2.6809 0.0973 1.5441 N 0 0 0 0 0 0 -0.1067 -2.4352 2.6319 H 0 0 0 0 0 0 -0.6679 -1.3899 3.9389 H 0 0 0 0 0 0 -1.8069 -2.4361 3.0946 H 0 0 0 0 0 0 -2.0504 -0.0760 2.2919 H 0 0 0 0 0 0 -1.4841 -1.1133 0.9872 H 0 0 0 0 0 0 2.1766 2.9108 -1.9037 H 0 0 0 0 0 0 1.0659 3.5194 -4.0621 H 0 0 0 0 0 0 -1.1228 4.6998 -4.0599 H 0 0 0 0 0 0 -2.2377 5.2932 -1.9056 H 0 0 0 0 0 0 -2.2320 5.7365 1.9764 H 0 0 0 0 0 0 -2.5502 6.0786 0.2944 H 0 0 0 0 0 0 -3.5668 3.6879 0.0746 H 0 0 0 0 0 0 -5.0611 3.3032 1.9489 H 0 0 0 0 0 0 -4.1809 4.5924 2.9400 H 0 0 0 0 0 0 3.5075 8.1179 1.3353 H 0 0 0 0 0 0 2.1284 8.0147 2.4272 H 0 0 0 0 0 0 3.7190 7.5801 4.3692 H 0 0 0 0 0 0 5.7340 8.9315 4.2008 H 0 0 0 0 0 0 5.4688 9.1293 2.3816 H 0 0 0 0 0 0 4.9832 4.4790 2.5864 H 0 0 0 0 0 0 5.6719 3.3133 1.4583 H 0 0 0 0 0 0 5.1640 4.8927 0.8713 H 0 0 0 0 0 0 1.9127 -0.5184 1.7820 H 0 0 0 0 0 0 3.5730 -0.1559 1.9439 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 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 24 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 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 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 23 2 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 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 46 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC01812928 > 11_R_19_10_6_12 > 39.3334 > 6.25566e-05 > 1 > 11_R_19_10_6_12 > 11_R_19_10_6_12 > ZINC01812928-473 $$$$ ZINC01822405 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1175 1.8217 1.3151 C 0 0 0 0 0 0 -0.9512 0.9146 1.0899 O 0 0 0 0 0 0 -0.6418 -0.4088 0.8636 C 0 0 0 0 0 0 0.6773 -0.9255 0.8256 C 0 0 0 0 0 0 0.9001 -2.2953 0.5855 C 0 0 0 0 0 0 -0.1863 -3.1695 0.3809 C 0 0 0 0 0 0 -1.4995 -2.6599 0.4172 C 0 0 0 0 0 0 -1.7210 -1.2904 0.6570 C 0 0 0 0 0 0 0.0578 -4.6470 0.1039 C 0 0 0 0 0 0 0.1950 -4.9480 -1.3415 N 0 0 0 0 0 0 -0.9470 -5.2142 -2.0477 C 0 0 0 0 0 0 -2.0467 -5.2941 -1.4855 O 0 0 0 0 0 0 -0.7858 -5.4146 -3.4919 C 0 0 0 0 0 0 -1.8844 -5.7596 -4.2153 C 0 0 0 0 0 0 -1.9900 -6.1380 -5.6344 C 0 0 0 0 0 0 -2.6961 -5.2939 -6.5208 C 0 0 0 0 0 0 -2.8297 -5.6754 -7.8785 C 0 0 0 0 0 0 -2.2794 -6.8931 -8.3454 C 0 0 0 0 0 0 -1.6019 -7.7290 -7.4393 C 0 0 0 0 0 0 -1.4557 -7.3705 -6.0780 C 0 0 0 0 0 0 -0.8139 -8.1600 -5.1430 O 0 0 0 0 0 0 -0.2562 -9.3938 -5.5701 C 0 0 0 0 0 0 -2.3636 -7.3360 -9.6483 O 0 0 0 0 0 0 -3.0408 -6.5236 -10.5961 C 0 0 0 0 0 0 -3.2133 -4.1245 -5.9984 O 0 0 0 0 0 0 -3.9351 -3.2544 -6.8572 C 0 0 0 0 0 0 0.5999 -5.2396 -3.9953 C 0 0 0 0 0 0 1.6080 -4.9763 -3.2823 N 0 0 0 0 0 0 1.4430 -4.8269 -1.9035 C 0 0 0 0 0 0 2.4313 -4.5882 -1.2099 O 0 0 0 0 0 0 0.7532 -5.3396 -5.3573 O 0 0 0 0 0 0 0.7817 1.8770 0.4516 H 0 0 0 0 0 0 -0.2872 2.8195 1.4838 H 0 0 0 0 0 0 0.6945 1.5462 2.1989 H 0 0 0 0 0 0 1.5380 -0.2928 0.9759 H 0 0 0 0 0 0 1.9126 -2.6728 0.5554 H 0 0 0 0 0 0 -2.3433 -3.3166 0.2585 H 0 0 0 0 0 0 -2.7313 -0.9093 0.6825 H 0 0 0 0 0 0 0.9376 -4.9687 0.6644 H 0 0 0 0 0 0 -0.7460 -5.2270 0.5611 H 0 0 0 0 0 0 -2.8300 -5.8489 -3.7003 H 0 0 0 0 0 0 -3.3570 -5.0334 -8.5634 H 0 0 0 0 0 0 -1.2025 -8.6546 -7.8230 H 0 0 0 0 0 0 0.2142 -9.8884 -4.7204 H 0 0 0 0 0 0 -1.0233 -10.0653 -5.9583 H 0 0 0 0 0 0 0.5120 -9.2423 -6.3295 H 0 0 0 0 0 0 -3.0154 -7.0111 -11.5706 H 0 0 0 0 0 0 -4.0883 -6.3839 -10.3255 H 0 0 0 0 0 0 -2.5605 -5.5500 -10.7026 H 0 0 0 0 0 0 -4.2776 -2.3909 -6.2869 H 0 0 0 0 0 0 -3.3076 -2.8844 -7.6689 H 0 0 0 0 0 0 -4.8166 -3.7445 -7.2728 H 0 0 0 0 0 0 1.6761 -5.1995 -5.5002 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 29 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 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 25 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 2 0 0 0 18 23 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 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 M END > ZINC01822405 > 2.43792 > 0.000116127 > 1 > ZINC01822405-474 $$$$ ZINC01825620 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 7.5398 8.5963 -5.2625 C 0 0 0 0 0 0 6.4709 9.4598 -4.9053 O 0 0 0 0 0 0 5.9398 9.3458 -3.6392 C 0 0 0 0 0 0 4.8970 10.2312 -3.3026 C 0 0 0 0 0 0 4.2930 10.1864 -2.0317 C 0 0 0 0 0 0 4.7273 9.2485 -1.0738 C 0 0 0 0 0 0 5.7695 8.3580 -1.4012 C 0 0 0 0 0 0 6.3731 8.4040 -2.6729 C 0 0 0 0 0 0 4.0622 9.1865 0.2947 C 0 0 0 0 0 0 2.8106 8.3916 0.2908 N 0 0 0 0 0 0 2.9253 7.0318 0.3955 C 0 0 0 0 0 0 4.0196 6.4914 0.5981 O 0 0 0 0 0 0 1.6816 6.2607 0.2758 C 0 0 0 0 0 0 1.7567 4.9062 0.3943 C 0 0 0 0 0 0 0.6873 3.8968 0.4088 C 0 0 0 0 0 0 0.6441 2.9206 -0.6067 C 0 0 0 0 0 0 -0.3530 1.9147 -0.6021 C 0 0 0 0 0 0 -1.2926 1.9019 0.4516 C 0 0 0 0 0 0 -1.2524 2.8541 1.4886 C 0 0 0 0 0 0 -0.2465 3.8489 1.4652 C 0 0 0 0 0 0 -2.2165 2.7403 2.4706 O 0 0 0 0 0 0 -2.2125 3.6932 3.5234 C 0 0 0 0 0 0 -2.2719 0.9556 0.4999 O 0 0 0 0 0 0 -0.4644 0.9365 -1.5692 O 0 0 0 0 0 0 0.4672 0.9336 -2.6394 C 0 0 0 0 0 0 0.4664 7.0776 0.0281 C 0 0 0 0 0 0 0.4378 8.3357 -0.0639 N 0 0 0 0 0 0 1.6289 9.0543 0.0629 C 0 0 0 0 0 0 1.5953 10.2803 -0.0293 O 0 0 0 0 0 0 -0.6980 6.3682 -0.1334 O 0 0 0 0 0 0 7.8546 8.8166 -6.2824 H 0 0 0 0 0 0 8.4037 8.7412 -4.6123 H 0 0 0 0 0 0 7.2339 7.5497 -5.2309 H 0 0 0 0 0 0 4.5582 10.9543 -4.0299 H 0 0 0 0 0 0 3.4952 10.8769 -1.7967 H 0 0 0 0 0 0 6.1073 7.6295 -0.6776 H 0 0 0 0 0 0 7.1663 7.7032 -2.8817 H 0 0 0 0 0 0 3.9019 10.2070 0.6473 H 0 0 0 0 0 0 4.7752 8.7880 1.0191 H 0 0 0 0 0 0 2.7297 4.4670 0.5686 H 0 0 0 0 0 0 1.3851 2.9656 -1.3895 H 0 0 0 0 0 0 -0.1777 4.5924 2.2435 H 0 0 0 0 0 0 -2.3574 4.7061 3.1452 H 0 0 0 0 0 0 -3.0328 3.4772 4.2080 H 0 0 0 0 0 0 -1.2854 3.6499 4.0967 H 0 0 0 0 0 0 -2.7927 1.1050 1.2754 H 0 0 0 0 0 0 0.4098 1.8548 -3.2206 H 0 0 0 0 0 0 1.4873 0.7935 -2.2797 H 0 0 0 0 0 0 0.2385 0.1061 -3.3109 H 0 0 0 0 0 0 -1.3457 7.0206 -0.3551 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 28 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 26 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 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 50 1 0 0 0 M END > ZINC01825620 > -5.3794 > 5.97688e-05 > 1 > ZINC01825620-475 $$$$ ZINC01826154 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.5233 0.8019 -4.1310 C 0 0 0 0 0 0 -0.6067 0.6139 -2.9167 C 0 0 0 0 0 0 -1.2589 1.0855 -1.6094 C 0 0 0 0 0 0 -0.3401 0.8972 -0.3943 C 0 0 0 0 0 0 -0.9938 1.3684 0.9152 C 0 0 0 0 0 0 -0.0706 1.2060 2.1194 C 0 0 0 0 0 0 0.7365 2.2000 2.5797 C 0 0 0 0 0 0 1.5522 2.0129 3.7004 N 0 0 0 0 0 0 1.5557 0.8859 4.3376 C 0 0 0 0 0 0 0.7336 -0.1577 3.9005 N 0 0 0 0 0 0 0.7133 -1.0430 4.3750 H 0 0 0 0 0 0 -0.0837 -0.0800 2.8323 C 0 0 0 0 0 0 -0.7690 -1.0534 2.5218 O 0 0 0 0 0 0 2.3082 0.5508 5.4626 N 0 0 0 0 0 0 3.2324 1.2242 6.2347 C 0 0 0 0 0 0 3.7044 0.4900 7.2324 N 0 0 0 0 0 0 4.6136 1.0650 8.0409 C 0 0 0 0 0 0 5.0463 2.3895 7.8379 C 0 0 0 0 0 0 5.9976 3.0273 8.6637 C 0 0 0 0 0 0 6.3905 4.3548 8.4095 C 0 0 0 0 0 0 5.8163 5.0409 7.3119 C 0 0 0 0 0 0 4.8687 4.3978 6.4937 C 0 0 0 0 0 0 4.4729 3.0724 6.7431 C 0 0 0 0 0 0 3.5703 2.4742 5.9557 N 0 0 0 0 0 0 7.3220 4.8969 9.2642 O 0 0 0 0 0 0 7.7424 6.2348 9.0382 C 0 0 0 0 0 0 5.1346 0.1993 9.1729 C 0 0 0 0 0 0 0.8212 3.5684 1.9278 C 0 0 0 0 0 0 -2.4492 0.2371 -4.0176 H 0 0 0 0 0 0 -1.7852 1.8512 -4.2696 H 0 0 0 0 0 0 -1.0353 0.4584 -5.0435 H 0 0 0 0 0 0 0.3236 1.1595 -3.0804 H 0 0 0 0 0 0 -0.3348 -0.4391 -2.8312 H 0 0 0 0 0 0 -2.1884 0.5373 -1.4483 H 0 0 0 0 0 0 -1.5326 2.1378 -1.6982 H 0 0 0 0 0 0 -0.0693 -0.1560 -0.3043 H 0 0 0 0 0 0 0.5914 1.4417 -0.5543 H 0 0 0 0 0 0 -1.2979 2.4105 0.8228 H 0 0 0 0 0 0 -1.9168 0.8140 1.0923 H 0 0 0 0 0 0 2.2159 -0.3646 5.8600 H 0 0 0 0 0 0 6.4417 2.5140 9.5028 H 0 0 0 0 0 0 6.0851 6.0589 7.0767 H 0 0 0 0 0 0 4.4265 4.9138 5.6554 H 0 0 0 0 0 0 8.2177 6.3444 8.0625 H 0 0 0 0 0 0 6.9084 6.9337 9.1158 H 0 0 0 0 0 0 8.4762 6.5136 9.7944 H 0 0 0 0 0 0 6.2139 0.0729 9.0877 H 0 0 0 0 0 0 4.9113 0.6591 10.1356 H 0 0 0 0 0 0 4.6783 -0.7911 9.1596 H 0 0 0 0 0 0 -0.1080 4.1182 2.0767 H 0 0 0 0 0 0 1.6328 4.1569 2.3576 H 0 0 0 0 0 0 1.0060 3.4769 0.8576 H 0 0 0 0 0 0 1 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 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 7 28 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 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 25 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 25 26 1 0 0 0 26 44 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 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01826154 > -104.235 > 8.53885e-05 > 1 > ZINC01826154-476 $$$$ ZINC01826154 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.3245 1.0949 -4.0698 C 0 0 0 0 0 0 -0.4570 0.8016 -2.8406 C 0 0 0 0 0 0 -1.1254 1.2422 -1.5307 C 0 0 0 0 0 0 -0.2556 0.9480 -0.3006 C 0 0 0 0 0 0 -0.9261 1.3867 1.0122 C 0 0 0 0 0 0 -0.0504 1.1221 2.2339 C 0 0 0 0 0 0 0.7988 2.0432 2.7479 C 0 0 0 0 0 0 1.5600 1.7570 3.8647 N 0 0 0 0 0 0 1.4442 0.5190 4.4710 C 0 0 0 0 0 0 0.6484 -0.4096 4.0440 N 0 0 0 0 0 0 2.2039 2.4424 4.2527 H 0 0 0 0 0 0 -0.1512 -0.1887 2.9118 C 0 0 0 0 0 0 -0.9055 -1.0706 2.5065 O 0 0 0 0 0 0 2.2311 0.2893 5.5897 N 0 0 0 0 0 0 3.1605 1.0206 6.3027 C 0 0 0 0 0 0 3.6801 0.3789 7.3371 N 0 0 0 0 0 0 4.5928 1.0301 8.0779 C 0 0 0 0 0 0 4.9832 2.3463 7.7668 C 0 0 0 0 0 0 5.9381 3.0634 8.5200 C 0 0 0 0 0 0 6.2906 4.3779 8.1628 C 0 0 0 0 0 0 5.6721 4.9700 7.0355 C 0 0 0 0 0 0 4.7206 4.2489 6.2890 C 0 0 0 0 0 0 4.3656 2.9348 6.6428 C 0 0 0 0 0 0 3.4543 2.2635 5.9160 N 0 0 0 0 0 0 7.2287 5.0009 8.9521 O 0 0 0 0 0 0 7.6107 6.3289 8.6232 C 0 0 0 0 0 0 5.1639 0.2598 9.2540 C 0 0 0 0 0 0 1.0082 3.4346 2.1712 C 0 0 0 0 0 0 -2.2807 0.5739 -4.0107 H 0 0 0 0 0 0 -1.5290 2.1618 -4.1643 H 0 0 0 0 0 0 -0.8266 0.7701 -4.9837 H 0 0 0 0 0 0 0.5046 1.3046 -2.9503 H 0 0 0 0 0 0 -0.2421 -0.2673 -2.7995 H 0 0 0 0 0 0 -2.0848 0.7334 -1.4237 H 0 0 0 0 0 0 -1.3453 2.3097 -1.5750 H 0 0 0 0 0 0 -0.0437 -0.1219 -0.2542 H 0 0 0 0 0 0 0.7076 1.4482 -0.4070 H 0 0 0 0 0 0 -1.1783 2.4450 0.9642 H 0 0 0 0 0 0 -1.8782 0.8679 1.1356 H 0 0 0 0 0 0 2.1195 -0.6219 6.0027 H 0 0 0 0 0 0 6.4160 2.6216 9.3814 H 0 0 0 0 0 0 5.9111 5.9752 6.7244 H 0 0 0 0 0 0 4.2538 4.7064 5.4318 H 0 0 0 0 0 0 8.0597 6.3810 7.6304 H 0 0 0 0 0 0 6.7622 7.0127 8.6740 H 0 0 0 0 0 0 8.3557 6.6762 9.3391 H 0 0 0 0 0 0 6.2436 0.1522 9.1497 H 0 0 0 0 0 0 4.9527 0.7805 10.1880 H 0 0 0 0 0 0 4.7324 -0.7396 9.3223 H 0 0 0 0 0 0 0.0898 4.0177 2.2462 H 0 0 0 0 0 0 1.7951 3.9807 2.6921 H 0 0 0 0 0 0 1.2868 3.3708 1.1187 H 0 0 0 0 0 0 1 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 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 28 1 0 0 0 7 8 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 15 24 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 27 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 25 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 25 26 1 0 0 0 26 44 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 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC01826154 > -101.347 > 7.7553e-05 > 1 > ZINC01826154-477 $$$$ ZINC01831233 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.8964 1.7663 0.4534 C 0 0 0 0 0 0 -2.5204 0.4956 0.5618 O 0 0 0 0 0 0 -1.7320 -0.6272 0.4350 C 0 0 0 0 0 0 -0.3363 -0.5998 0.1906 C 0 0 0 0 0 0 0.3909 -1.8003 0.0735 C 0 0 0 0 0 0 -0.2603 -3.0438 0.1991 C 0 0 0 0 0 0 -1.6480 -3.0757 0.4419 C 0 0 0 0 0 0 -2.3740 -1.8751 0.5581 C 0 0 0 0 0 0 0.5256 -4.3401 0.0534 C 0 0 0 0 0 0 0.5985 -4.8147 -1.3493 N 0 0 0 0 0 0 -0.4365 -5.5795 -1.8152 C 0 0 0 0 0 0 -1.3314 -5.9816 -1.0611 O 0 0 0 0 0 0 -0.4154 -5.8987 -3.2468 C 0 0 0 0 0 0 -1.4893 -6.5474 -3.7732 C 0 0 0 0 0 0 -1.8061 -6.8367 -5.1803 C 0 0 0 0 0 0 -1.8761 -8.1763 -5.6040 C 0 0 0 0 0 0 -2.2047 -8.4865 -6.9348 C 0 0 0 0 0 0 -2.5001 -7.4555 -7.8586 C 0 0 0 0 0 0 -2.4659 -6.1095 -7.4226 C 0 0 0 0 0 0 -2.1049 -5.7909 -6.0847 C 0 0 0 0 0 0 -2.0670 -4.5027 -5.5906 O 0 0 0 0 0 0 -1.5048 -3.4995 -6.4250 C 0 0 0 0 0 0 -2.8022 -5.1216 -8.3126 O 0 0 0 0 0 0 -4.2022 -4.9217 -8.4184 C 0 0 0 0 0 0 -2.8396 -7.6854 -9.1764 O 0 0 0 0 0 0 -2.8447 -9.0231 -9.6510 C 0 0 0 0 0 0 0.7838 -5.4137 -3.9751 C 0 0 0 0 0 0 1.7150 -4.7256 -3.4724 N 0 0 0 0 0 0 1.6347 -4.3570 -2.1273 C 0 0 0 0 0 0 2.5173 -3.6422 -1.6540 O 0 0 0 0 0 0 0.8800 -5.8155 -5.2857 O 0 0 0 0 0 0 -2.6460 2.5471 0.5810 H 0 0 0 0 0 0 -1.1399 1.9060 1.2267 H 0 0 0 0 0 0 -1.4409 1.9039 -0.5282 H 0 0 0 0 0 0 0.2023 0.3292 0.0872 H 0 0 0 0 0 0 1.4543 -1.7618 -0.1165 H 0 0 0 0 0 0 -2.1634 -4.0211 0.5363 H 0 0 0 0 0 0 -3.4375 -1.9097 0.7433 H 0 0 0 0 0 0 1.5191 -4.1974 0.4829 H 0 0 0 0 0 0 0.0843 -5.0943 0.7076 H 0 0 0 0 0 0 -2.2976 -6.8169 -3.1080 H 0 0 0 0 0 0 -1.6649 -8.9747 -4.9076 H 0 0 0 0 0 0 -2.2321 -9.5268 -7.2192 H 0 0 0 0 0 0 -0.7143 -3.8891 -7.0686 H 0 0 0 0 0 0 -2.2701 -3.0290 -7.0422 H 0 0 0 0 0 0 -1.0664 -2.7210 -5.8010 H 0 0 0 0 0 0 -4.4024 -4.1016 -9.1075 H 0 0 0 0 0 0 -4.7076 -5.8099 -8.7995 H 0 0 0 0 0 0 -4.6359 -4.6613 -7.4517 H 0 0 0 0 0 0 -3.1069 -9.0272 -10.7089 H 0 0 0 0 0 0 -1.8614 -9.4852 -9.5539 H 0 0 0 0 0 0 -3.5844 -9.6293 -9.1265 H 0 0 0 0 0 0 1.6806 -5.4209 -5.5956 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 29 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 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 25 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 M END > ZINC01831233 > 8.84192 > 9.51952e-05 > 1 > ZINC01831233-478 $$$$ ZINC01835020 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.9441 1.6564 0.3470 C 0 0 0 0 0 0 2.5711 1.6111 -0.0116 O 0 0 0 0 0 0 1.9536 0.3806 -0.0611 C 0 0 0 0 0 0 2.6050 -0.8512 0.1971 C 0 0 0 0 0 0 1.8931 -2.0641 0.1214 C 0 0 0 0 0 0 0.5236 -2.0675 -0.2118 C 0 0 0 0 0 0 -0.1281 -0.8451 -0.4698 C 0 0 0 0 0 0 0.5847 0.3666 -0.3939 C 0 0 0 0 0 0 -0.2418 -3.3803 -0.3114 C 0 0 0 0 0 0 -0.3425 -3.8839 -1.7024 N 0 0 0 0 0 0 0.7246 -4.5809 -2.2008 C 0 0 0 0 0 0 1.6912 -4.8762 -1.4870 O 0 0 0 0 0 0 0.6462 -4.9725 -3.6136 C 0 0 0 0 0 0 1.6801 -5.6886 -4.1355 C 0 0 0 0 0 0 1.8367 -6.2913 -5.4679 C 0 0 0 0 0 0 1.0025 -7.3487 -5.8847 C 0 0 0 0 0 0 1.1759 -7.9477 -7.1555 C 0 0 0 0 0 0 2.2157 -7.4843 -7.9924 C 0 0 0 0 0 0 3.0758 -6.4409 -7.5809 C 0 0 0 0 0 0 2.8810 -5.8562 -6.3062 C 0 0 0 0 0 0 4.0700 -6.0571 -8.4579 O 0 0 0 0 0 0 4.9077 -4.9698 -8.0967 C 0 0 0 0 0 0 2.3825 -8.0488 -9.2302 O 0 0 0 0 0 0 3.2975 -9.1305 -9.2276 C 0 0 0 0 0 0 0.3897 -8.9765 -7.6332 O 0 0 0 0 0 0 -0.7088 -9.4089 -6.8457 C 0 0 0 0 0 0 -0.5834 -4.5229 -4.3147 C 0 0 0 0 0 0 -1.5282 -3.8726 -3.7888 N 0 0 0 0 0 0 -1.4429 -3.5196 -2.4400 C 0 0 0 0 0 0 -2.3661 -2.8847 -1.9328 O 0 0 0 0 0 0 -0.6482 -4.8368 -5.6497 O 0 0 0 0 0 0 4.1088 1.2503 1.3460 H 0 0 0 0 0 0 4.5614 1.1147 -0.3708 H 0 0 0 0 0 0 4.2800 2.6933 0.3537 H 0 0 0 0 0 0 3.6519 -0.8947 0.4540 H 0 0 0 0 0 0 2.4061 -2.9956 0.3147 H 0 0 0 0 0 0 -1.1782 -0.8300 -0.7261 H 0 0 0 0 0 0 0.0764 1.2987 -0.5923 H 0 0 0 0 0 0 0.2328 -4.1193 0.3371 H 0 0 0 0 0 0 -1.2214 -3.2445 0.1506 H 0 0 0 0 0 0 2.5083 -5.9299 -3.4829 H 0 0 0 0 0 0 0.2263 -7.6803 -5.2134 H 0 0 0 0 0 0 3.5206 -5.0622 -5.9530 H 0 0 0 0 0 0 4.3311 -4.0579 -7.9356 H 0 0 0 0 0 0 5.4893 -5.1949 -7.2019 H 0 0 0 0 0 0 5.6115 -4.7752 -8.9060 H 0 0 0 0 0 0 4.2910 -8.8094 -8.9115 H 0 0 0 0 0 0 2.9612 -9.9303 -8.5663 H 0 0 0 0 0 0 3.3815 -9.5398 -10.2340 H 0 0 0 0 0 0 -1.4107 -8.5951 -6.6585 H 0 0 0 0 0 0 -1.2472 -10.1914 -7.3803 H 0 0 0 0 0 0 -0.3767 -9.8283 -5.8952 H 0 0 0 0 0 0 -1.4474 -4.4323 -5.9526 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 29 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 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 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 M END > ZINC01835020 > 9.65947 > 0.000104765 > 1 > ZINC01835020-479 $$$$ ZINC01840293 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.4296 -11.6153 -3.2849 C 0 0 0 0 0 0 -1.3213 -10.9332 -1.9165 C 0 0 0 0 0 0 -1.4065 -9.4034 -2.0141 C 0 0 0 0 0 0 -1.2979 -8.7206 -0.6433 C 0 0 0 0 0 0 -1.3828 -7.1911 -0.7407 C 0 0 0 0 0 0 -1.2732 -6.5073 0.6359 C 0 0 0 0 0 0 -1.3491 -5.0310 0.5265 N 0 0 0 0 0 0 -0.2153 -4.2979 0.3709 C 0 0 0 0 0 0 0.8849 -4.8558 0.2974 O 0 0 0 0 0 0 -0.3566 -2.8297 0.3117 C 0 0 0 0 0 0 0.7715 -2.0744 0.2318 C 0 0 0 0 0 0 0.9317 -0.6119 0.2543 C 0 0 0 0 0 0 1.6426 0.0121 -0.8050 C 0 0 0 0 0 0 1.8527 1.4092 -0.8243 C 0 0 0 0 0 0 1.3269 2.1227 0.2728 C 0 0 0 0 0 0 0.6439 1.5503 1.3417 C 0 0 0 0 0 0 0.4456 0.1582 1.3434 C 0 0 0 0 0 0 0.2861 2.6390 2.3171 C 0 0 0 0 0 0 0.9612 3.8972 1.7523 C 0 0 2 0 0 0 0.2195 4.6918 1.6589 H 0 0 0 0 0 0 1.4126 3.5284 0.4157 N 0 0 0 0 0 0 2.4805 4.1748 -0.3295 C 0 0 0 0 0 0 2.4344 3.7257 -1.7863 C 0 0 0 0 0 0 2.6270 2.2077 -1.8689 C 0 0 0 0 0 0 2.1090 4.3925 2.6472 C 0 0 0 0 0 0 -1.7307 -2.2725 0.3043 C 0 0 0 0 0 0 -1.9611 -1.0762 0.1429 O 0 0 0 0 0 0 -2.8100 -3.1311 0.4778 N 0 0 0 0 0 0 -2.6010 -4.3976 0.5753 C 0 0 0 0 0 0 -3.6856 -5.2280 0.7237 O 0 0 0 0 0 0 -2.3787 -11.3827 -3.7688 H 0 0 0 0 0 0 -0.6267 -11.2960 -3.9502 H 0 0 0 0 0 0 -1.3655 -12.6993 -3.1854 H 0 0 0 0 0 0 -0.3791 -11.2189 -1.4466 H 0 0 0 0 0 0 -2.1144 -11.3047 -1.2662 H 0 0 0 0 0 0 -2.3482 -9.1216 -2.4873 H 0 0 0 0 0 0 -0.6121 -9.0366 -2.6660 H 0 0 0 0 0 0 -0.3549 -9.0014 -0.1717 H 0 0 0 0 0 0 -2.0911 -9.0877 0.0095 H 0 0 0 0 0 0 -2.3237 -6.9123 -1.2170 H 0 0 0 0 0 0 -0.5862 -6.8270 -1.3919 H 0 0 0 0 0 0 -0.3355 -6.8059 1.1083 H 0 0 0 0 0 0 -2.0299 -6.9020 1.3149 H 0 0 0 0 0 0 1.7229 -2.5889 0.2272 H 0 0 0 0 0 0 2.0321 -0.5894 -1.6129 H 0 0 0 0 0 0 -0.0721 -0.3134 2.1650 H 0 0 0 0 0 0 -0.7979 2.7534 2.3382 H 0 0 0 0 0 0 0.6250 2.3875 3.3223 H 0 0 0 0 0 0 2.3594 5.2567 -0.2671 H 0 0 0 0 0 0 3.4449 3.9295 0.1181 H 0 0 0 0 0 0 1.4653 3.9952 -2.2088 H 0 0 0 0 0 0 3.1897 4.2402 -2.3806 H 0 0 0 0 0 0 3.6826 1.9732 -1.7312 H 0 0 0 0 0 0 2.3558 1.8523 -2.8629 H 0 0 0 0 0 0 2.8911 3.6383 2.7414 H 0 0 0 0 0 0 2.5624 5.2999 2.2486 H 0 0 0 0 0 0 1.7485 4.6249 3.6494 H 0 0 0 0 0 0 -4.4243 -4.6387 0.7196 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 29 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 26 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 45 1 0 0 0 14 24 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 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 25 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 30 58 1 0 0 0 M END > ZINC01840293 > 19_R_21_18_25_20 > 21.9965 > 5.5231e-05 > 1 > 19_R_21_18_25_20 > 19_R_21_18_25_20 > ZINC01840293-480 $$$$ ZINC01867307 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.5495 0.0160 3.7916 C 0 0 0 0 0 0 -2.6024 1.2077 3.6414 C 0 0 0 0 0 0 -1.3172 0.7154 3.2917 O 0 0 0 0 0 0 -0.2970 1.6229 3.1078 C 0 0 0 0 0 0 0.9659 1.0987 2.7682 C 0 0 0 0 0 0 2.0691 1.9476 2.5598 C 0 0 0 0 0 0 1.9199 3.3454 2.6904 C 0 0 0 0 0 0 0.6582 3.8805 3.0308 C 0 0 0 0 0 0 -0.4423 3.0267 3.2380 C 0 0 0 0 0 0 3.0354 4.2114 2.4777 N 0 0 0 0 0 0 3.1766 4.7718 1.2380 C 0 0 0 0 0 0 2.3757 4.5273 0.3267 O 0 0 0 0 0 0 4.3227 5.6699 1.0602 C 0 0 0 0 0 0 4.4320 6.3392 -0.1193 C 0 0 0 0 0 0 5.3645 7.4108 -0.5014 C 0 0 0 0 0 0 6.2587 7.1921 -1.5654 C 0 0 0 0 0 0 7.1413 8.2066 -1.9754 C 0 0 0 0 0 0 7.1404 9.4632 -1.3237 C 0 0 0 0 0 0 6.2282 9.6885 -0.2660 C 0 0 0 0 0 0 5.3134 8.6757 0.1293 C 0 0 0 0 0 0 4.3854 8.8464 1.1358 O 0 0 0 0 0 0 3.6552 10.0655 1.1346 C 0 0 0 0 0 0 6.2490 10.9000 0.3757 O 0 0 0 0 0 0 7.2146 10.9599 1.4119 C 0 0 0 0 0 0 7.9890 10.4988 -1.6582 O 0 0 0 0 0 0 8.8849 10.3155 -2.7439 C 0 0 0 0 0 0 5.2172 5.7795 2.2411 C 0 0 0 0 0 0 5.0291 5.2156 3.3554 N 0 0 0 0 0 0 3.8925 4.4219 3.5301 C 0 0 0 0 0 0 3.6813 3.9106 4.6291 O 0 0 0 0 0 0 6.3596 6.5188 2.0493 O 0 0 0 0 0 0 -3.6184 -0.5461 2.8602 H 0 0 0 0 0 0 -3.1989 -0.6641 4.5682 H 0 0 0 0 0 0 -4.5529 0.3455 4.0609 H 0 0 0 0 0 0 -2.5560 1.7601 4.5813 H 0 0 0 0 0 0 -2.9770 1.8786 2.8667 H 0 0 0 0 0 0 1.0870 0.0303 2.6680 H 0 0 0 0 0 0 3.0269 1.5203 2.3024 H 0 0 0 0 0 0 0.5289 4.9477 3.1333 H 0 0 0 0 0 0 -1.3885 3.4756 3.4959 H 0 0 0 0 0 0 3.6822 6.1595 -0.8770 H 0 0 0 0 0 0 6.2753 6.2364 -2.0689 H 0 0 0 0 0 0 7.8153 7.9914 -2.7898 H 0 0 0 0 0 0 2.6718 9.8940 1.5716 H 0 0 0 0 0 0 4.1534 10.8209 1.7422 H 0 0 0 0 0 0 3.5043 10.4597 0.1282 H 0 0 0 0 0 0 7.1620 11.9307 1.9042 H 0 0 0 0 0 0 7.0317 10.1910 2.1640 H 0 0 0 0 0 0 8.2262 10.8351 1.0236 H 0 0 0 0 0 0 9.5886 9.5056 -2.5478 H 0 0 0 0 0 0 8.3502 10.1153 -3.6733 H 0 0 0 0 0 0 9.4647 11.2271 -2.8881 H 0 0 0 0 0 0 6.7776 6.5260 2.8964 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 29 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 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 25 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 M END > ZINC01867307 > 30.4748 > 6.33242e-05 > 1 > ZINC01867307-481 $$$$ ZINC01877310 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 1.4685 19.1120 -0.5209 C 0 0 0 0 0 0 0.4306 18.1427 -0.1767 N 0 0 0 0 0 0 -0.6469 18.6853 0.6481 C 0 0 0 0 0 0 0.4655 16.8470 -0.5834 C 0 0 0 0 0 0 1.3389 16.4324 -1.6168 C 0 0 0 0 0 0 1.3756 15.0895 -2.0404 C 0 0 0 0 0 0 0.5401 14.1253 -1.4405 C 0 0 0 0 0 0 -0.3340 14.5302 -0.4079 C 0 0 0 0 0 0 -0.3701 15.8736 0.0136 C 0 0 0 0 0 0 0.5995 12.7295 -1.9030 C 0 0 0 0 0 0 -0.1382 11.8082 -1.3936 N 0 0 0 0 0 0 -0.0071 10.5552 -1.8914 N 0 0 0 0 0 0 -0.6927 9.4967 -1.4355 C 0 0 0 0 0 0 -1.5121 9.5558 -0.5155 O 0 0 0 0 0 0 -0.4292 8.1568 -2.1215 C 0 0 0 0 0 0 -0.7165 7.0887 -1.1762 N 0 0 0 0 0 0 0.1377 6.1343 -0.8047 C 0 0 0 0 0 0 1.1998 5.9205 -1.3849 O 0 0 0 0 0 0 -0.3071 5.2885 0.3501 C 0 0 0 0 0 0 -1.0441 5.8509 1.4161 C 0 0 0 0 0 0 -1.4514 5.0520 2.5110 C 0 0 0 0 0 0 -1.0979 3.6839 2.5293 C 0 0 0 0 0 0 -0.3456 3.1087 1.4800 C 0 0 0 0 0 0 0.0508 3.9259 0.3945 C 0 0 0 0 0 0 -0.0360 1.7678 1.5833 O 0 0 0 0 0 0 0.7131 1.1660 0.5385 C 0 0 0 0 0 0 -1.5007 2.9013 3.5800 O 0 0 0 0 0 0 -0.5403 2.8334 4.6193 C 0 0 0 0 0 0 -2.1745 5.5331 3.5835 O 0 0 0 0 0 0 -2.5670 6.8977 3.5787 C 0 0 0 0 0 0 1.3479 19.4507 -1.5507 H 0 0 0 0 0 0 1.4409 19.9891 0.1268 H 0 0 0 0 0 0 2.4610 18.6716 -0.4162 H 0 0 0 0 0 0 -0.5247 18.3762 1.6870 H 0 0 0 0 0 0 -0.6738 19.7753 0.6225 H 0 0 0 0 0 0 -1.6186 18.3356 0.2965 H 0 0 0 0 0 0 1.9881 17.1393 -2.1098 H 0 0 0 0 0 0 2.0528 14.8092 -2.8338 H 0 0 0 0 0 0 -0.9840 13.8123 0.0722 H 0 0 0 0 0 0 -1.0464 16.1354 0.8125 H 0 0 0 0 0 0 1.3001 12.4914 -2.7051 H 0 0 0 0 0 0 0.6612 10.4400 -2.6377 H 0 0 0 0 0 0 0.5998 8.1159 -2.4837 H 0 0 0 0 0 0 -1.0869 8.0591 -2.9851 H 0 0 0 0 0 0 -1.5471 7.2241 -0.6181 H 0 0 0 0 0 0 -1.2803 6.9038 1.3864 H 0 0 0 0 0 0 0.6319 3.5289 -0.4244 H 0 0 0 0 0 0 0.8668 0.1119 0.7685 H 0 0 0 0 0 0 1.6962 1.6275 0.4358 H 0 0 0 0 0 0 0.1847 1.2215 -0.4142 H 0 0 0 0 0 0 -0.3337 3.8225 5.0307 H 0 0 0 0 0 0 -0.9192 2.2065 5.4261 H 0 0 0 0 0 0 0.3960 2.3985 4.2671 H 0 0 0 0 0 0 -3.1432 7.1082 4.4796 H 0 0 0 0 0 0 -1.7017 7.5618 3.5792 H 0 0 0 0 0 0 -3.2009 7.1285 2.7215 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 3 34 1 0 0 0 3 35 1 0 0 0 3 36 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 41 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 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 46 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC01877310 > -9.0101 > 0.000154916 > 1 > ZINC01877310-482 $$$$ ZINC01886022 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -5.9592 6.6445 13.5488 C 0 0 0 0 0 0 -5.5482 6.1196 12.1641 C 0 0 0 0 0 0 -4.7250 7.1849 11.4159 C 0 0 0 0 0 0 -4.8055 4.7685 12.2921 C 0 0 0 0 0 0 -4.6059 4.0765 10.9704 C 0 0 0 0 0 0 -3.5037 4.0475 10.3157 N 0 0 0 0 0 0 -3.6372 3.3686 9.1835 N 0 0 0 0 0 0 -2.8416 3.2533 8.5620 H 0 0 0 0 0 0 -4.8550 2.8005 8.8626 C 0 0 0 0 0 0 -4.9924 2.1330 7.7627 N 0 0 0 0 0 0 -6.2083 1.5503 7.4363 C 0 0 0 0 0 0 -7.2471 1.4923 8.0955 O 0 0 0 0 0 0 -6.1832 0.9225 6.0393 C 0 0 0 0 0 0 -5.0463 -0.1103 5.8566 C 0 0 0 0 0 0 -3.8901 0.4419 5.0233 C 0 0 0 0 0 0 -3.8104 0.1452 3.8346 O 0 0 0 0 0 0 -3.0195 1.2178 5.6881 N 0 0 0 0 0 0 -1.8450 1.8883 5.2500 C 0 0 0 0 0 0 -1.4506 1.9865 3.8935 C 0 0 0 0 0 0 -0.2786 2.6736 3.5230 C 0 0 0 0 0 0 0.5073 3.2752 4.5334 C 0 0 0 0 0 0 0.1212 3.1863 5.8833 C 0 0 0 0 0 0 -1.0543 2.4914 6.2553 C 0 0 0 0 0 0 -1.4786 2.3806 7.5654 O 0 0 0 0 0 0 -0.4986 2.5444 8.5846 C 0 0 0 0 0 0 0.0232 2.7163 2.1793 O 0 0 0 0 0 0 1.2027 3.3952 1.7748 C 0 0 0 0 0 0 -5.9724 3.2238 10.2285 S 0 0 0 0 0 0 -5.0885 6.8370 14.1768 H 0 0 0 0 0 0 -6.5209 7.5759 13.4672 H 0 0 0 0 0 0 -6.5942 5.9285 14.0718 H 0 0 0 0 0 0 -6.4690 5.9548 11.6011 H 0 0 0 0 0 0 -3.7787 7.3834 11.9202 H 0 0 0 0 0 0 -4.4969 6.8764 10.3951 H 0 0 0 0 0 0 -5.2688 8.1278 11.3499 H 0 0 0 0 0 0 -5.3685 4.1017 12.9460 H 0 0 0 0 0 0 -3.8410 4.9176 12.7792 H 0 0 0 0 0 0 -6.1273 1.7188 5.2948 H 0 0 0 0 0 0 -7.1409 0.4289 5.8697 H 0 0 0 0 0 0 -5.4398 -0.9833 5.3348 H 0 0 0 0 0 0 -4.6718 -0.4847 6.8106 H 0 0 0 0 0 0 -3.2553 1.3742 6.6591 H 0 0 0 0 0 0 -2.0379 1.5442 3.1041 H 0 0 0 0 0 0 1.4108 3.8161 4.2982 H 0 0 0 0 0 0 0.7444 3.6706 6.6185 H 0 0 0 0 0 0 -0.9090 2.2115 9.5382 H 0 0 0 0 0 0 0.3943 1.9490 8.3871 H 0 0 0 0 0 0 -0.2161 3.5917 8.6981 H 0 0 0 0 0 0 2.0934 2.9416 2.2115 H 0 0 0 0 0 0 1.1655 4.4522 2.0417 H 0 0 0 0 0 0 1.2991 3.3326 0.6910 H 0 0 0 0 0 0 1 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 28 1 0 0 0 5 6 2 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 9 28 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 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 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 26 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 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01886022 > -10.1082 > 0.000108701 > 1 > ZINC01886022-483 $$$$ ZINC01890513 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.3747 16.6148 -4.4509 C 0 0 0 0 0 0 2.8896 15.2822 -3.8695 C 0 0 0 0 0 0 1.5136 14.8710 -4.4134 C 0 0 0 0 0 0 1.0287 13.5326 -3.8282 C 0 0 0 0 0 0 -0.3397 13.0937 -4.3513 C 0 0 0 0 0 0 -0.9832 13.7637 -5.1593 O 0 0 0 0 0 0 -0.7269 11.9243 -3.8220 O 0 0 0 0 0 0 -1.9687 11.3398 -4.2024 C 0 0 2 0 0 0 -2.2457 11.6485 -5.2123 H 0 0 0 0 0 0 -3.0504 11.7331 -3.1660 C 0 0 0 0 0 0 -3.1984 10.5410 -2.1973 C 0 0 0 0 0 0 -2.0542 9.6003 -2.5839 C 0 0 2 0 0 0 -1.1639 10.0055 -2.0970 H 0 0 0 0 0 0 -1.8940 9.7998 -4.0999 C 0 0 2 0 0 0 -0.5686 9.1375 -4.5394 C 0 0 0 0 0 0 -0.5101 7.6447 -4.1309 C 0 0 0 0 0 0 -0.8021 7.4188 -2.6203 C 0 0 1 0 0 0 0.0095 7.9035 -2.0749 H 0 0 0 0 0 0 -2.1234 8.1124 -2.1910 C 0 0 1 0 0 0 -2.9570 7.6434 -2.7133 H 0 0 0 0 0 0 -2.3596 7.8925 -0.6924 C 0 0 0 0 0 0 -2.5566 6.4028 -0.3910 C 0 0 0 0 0 0 -1.5627 5.4919 -1.0979 C 0 0 0 0 0 0 -0.7434 5.9539 -2.1636 C 0 0 0 0 0 0 0.1627 5.0475 -2.7643 C 0 0 0 0 0 0 0.2389 3.7099 -2.3354 C 0 0 0 0 0 0 -0.5776 3.2573 -1.2833 C 0 0 0 0 0 0 -1.4807 4.1489 -0.6751 C 0 0 0 0 0 0 -0.5158 1.9553 -0.8691 O 0 0 0 0 0 0 0.6565 1.5736 0.2809 S 0 0 0 0 0 0 0.4067 0.1935 0.7122 O 0 0 0 0 0 0 1.9633 1.9641 -0.2623 O 0 0 0 0 0 0 0.4348 2.5162 1.6620 N 0 0 0 0 0 0 -3.0596 9.2171 -4.9463 C 0 0 0 0 0 0 4.3522 16.8826 -4.0488 H 0 0 0 0 0 0 3.4659 16.5626 -5.5363 H 0 0 0 0 0 0 2.6848 17.4248 -4.2117 H 0 0 0 0 0 0 2.8468 15.3591 -2.7822 H 0 0 0 0 0 0 3.6209 14.5047 -4.0949 H 0 0 0 0 0 0 1.5581 14.7975 -5.5013 H 0 0 0 0 0 0 0.7844 15.6515 -4.1893 H 0 0 0 0 0 0 0.9694 13.6015 -2.7421 H 0 0 0 0 0 0 1.7466 12.7451 -4.0569 H 0 0 0 0 0 0 -2.7888 12.6517 -2.6396 H 0 0 0 0 0 0 -4.0001 11.9199 -3.6680 H 0 0 0 0 0 0 -4.1637 10.0531 -2.3367 H 0 0 0 0 0 0 -3.1341 10.8526 -1.1543 H 0 0 0 0 0 0 -0.4281 9.2427 -5.6157 H 0 0 0 0 0 0 0.2784 9.6453 -4.0769 H 0 0 0 0 0 0 -1.2033 7.0559 -4.7311 H 0 0 0 0 0 0 0.4851 7.2851 -4.3864 H 0 0 0 0 0 0 -3.2276 8.4502 -0.3408 H 0 0 0 0 0 0 -1.5017 8.2685 -0.1334 H 0 0 0 0 0 0 -3.5566 6.1007 -0.7047 H 0 0 0 0 0 0 -2.5055 6.2353 0.6856 H 0 0 0 0 0 0 0.8223 5.3569 -3.5589 H 0 0 0 0 0 0 0.9363 3.0326 -2.8076 H 0 0 0 0 0 0 -2.1127 3.7970 0.1275 H 0 0 0 0 0 0 1.2725 3.0802 1.7758 H 0 0 0 0 0 0 0.2805 1.8777 2.4371 H 0 0 0 0 0 0 -4.0280 9.6319 -4.6688 H 0 0 0 0 0 0 -2.9142 9.4434 -6.0030 H 0 0 0 0 0 0 -3.1505 8.1357 -4.8692 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 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 14 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 24 1 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 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 54 1 0 0 0 22 55 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 56 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 32 2 0 0 0 30 33 1 0 0 0 33 59 1 0 0 0 33 60 1 0 0 0 34 61 1 0 0 0 34 62 1 0 0 0 34 63 1 0 0 0 M END > ZINC01890513 > 8_R_7_14_10_9 > 12_S_14_19_11_13 > 14_S_8_12_15_34 > 17_S_24_19_16_18 > 19_R_12_17_21_20 > -9.88703 > 9.71404e-05 > 1 > 8_R_7_14_10_9 > 12_S_14_19_11_13 > 14_S_8_12_15_34 > 17_S_24_19_16_18 > 19_R_12_17_21_20 > 8_R_7_14_10_9 > 12_S_14_19_11_13 > 14_S_8_12_15_34 > 17_S_24_19_16_18 > 19_R_12_17_21_20 > ZINC01890513-484 $$$$ ZINC01892057 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 8.6557 9.7425 -2.1695 C 0 0 0 0 0 0 7.5150 9.0329 -1.4383 C 0 0 0 0 0 0 6.2863 9.5374 -1.9374 O 0 0 0 0 0 0 5.1061 9.0364 -1.4272 C 0 0 0 0 0 0 5.0461 8.0449 -0.4165 C 0 0 0 0 0 0 3.8065 7.5809 0.0593 C 0 0 0 0 0 0 2.6054 8.0941 -0.4713 C 0 0 0 0 0 0 2.6615 9.0836 -1.4729 C 0 0 0 0 0 0 3.9048 9.5633 -1.9550 C 0 0 0 0 0 0 4.0218 10.5339 -2.9288 O 0 0 0 0 0 0 2.8418 11.1546 -3.4161 C 0 0 0 0 0 0 3.2478 12.2272 -4.4280 C 0 0 0 0 0 0 1.2552 7.6021 0.0379 C 0 0 2 0 0 0 0.4866 7.9011 -0.6795 H 0 0 0 0 0 0 0.9186 8.2077 1.4221 C 0 0 0 0 0 0 0.5458 9.6930 1.3926 C 0 0 0 0 0 0 0.2360 10.2810 0.3554 O 0 0 0 0 0 0 0.5845 10.2472 2.6112 O 0 0 0 0 0 0 0.2592 11.6190 2.7523 C 0 0 0 0 0 0 1.2436 6.1423 0.0805 N 0 0 0 0 0 0 0.1508 5.3766 0.1754 C 0 0 0 0 0 0 -0.9852 5.8343 0.2747 O 0 0 0 0 0 0 0.3919 3.9000 0.0786 C 0 0 0 0 0 0 1.5568 3.3108 0.6247 C 0 0 0 0 0 0 1.7569 1.9195 0.5317 C 0 0 0 0 0 0 0.7934 1.1081 -0.0966 C 0 0 0 0 0 0 -0.3765 1.6863 -0.6257 C 0 0 0 0 0 0 -0.5769 3.0768 -0.5343 C 0 0 0 0 0 0 -1.2983 0.9152 -1.2153 N 0 0 0 0 0 0 8.5985 9.5649 -3.2436 H 0 0 0 0 0 0 8.6111 10.8195 -2.0066 H 0 0 0 0 0 0 9.6256 9.3886 -1.8205 H 0 0 0 0 0 0 7.5957 9.2180 -0.3661 H 0 0 0 0 0 0 7.5832 7.9574 -1.6089 H 0 0 0 0 0 0 5.9418 7.6271 0.0155 H 0 0 0 0 0 0 3.7862 6.8365 0.8418 H 0 0 0 0 0 0 1.7297 9.4712 -1.8555 H 0 0 0 0 0 0 2.1972 10.4195 -3.9004 H 0 0 0 0 0 0 2.2853 11.6143 -2.5976 H 0 0 0 0 0 0 3.8873 12.9776 -3.9629 H 0 0 0 0 0 0 3.7981 11.7880 -5.2602 H 0 0 0 0 0 0 2.3723 12.7345 -4.8329 H 0 0 0 0 0 0 0.0564 7.6939 1.8467 H 0 0 0 0 0 0 1.7443 8.0569 2.1168 H 0 0 0 0 0 0 0.9385 12.2413 2.1682 H 0 0 0 0 0 0 -0.7617 11.8123 2.4201 H 0 0 0 0 0 0 0.3394 11.9151 3.7981 H 0 0 0 0 0 0 2.1148 5.6712 -0.1003 H 0 0 0 0 0 0 2.2981 3.9150 1.1272 H 0 0 0 0 0 0 2.6474 1.4706 0.9467 H 0 0 0 0 0 0 0.9591 0.0427 -0.1626 H 0 0 0 0 0 0 -1.4738 3.5277 -0.9359 H 0 0 0 0 0 0 -1.2494 -0.0907 -1.1474 H 0 0 0 0 0 0 -2.2024 1.2959 -1.4555 H 0 0 0 0 0 0 1 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 13 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 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 12 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 20 1 0 0 0 15 16 1 0 0 0 15 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 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 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 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC01892057 > 13_S_20_7_15_14 > -18.2396 > 0.000124041 > 1 > 13_S_20_7_15_14 > 13_S_20_7_15_14 > ZINC01892057-485 $$$$ ZINC01893091 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.5928 1.1859 1.7793 C 0 0 0 0 0 0 -1.3001 1.6007 1.3639 O 0 0 0 0 0 0 -1.0146 2.9505 1.3519 C 0 0 0 0 0 0 -1.9186 3.9460 1.7872 C 0 0 0 0 0 0 -1.5892 5.3183 1.7605 C 0 0 0 0 0 0 -0.3123 5.7062 1.2765 C 0 0 0 0 0 0 0.5975 4.7080 0.8433 C 0 0 0 0 0 0 0.2567 3.3343 0.8786 C 0 0 0 0 0 0 1.1020 2.3223 0.4702 O 0 0 0 0 0 0 2.3862 2.6630 -0.0285 C 0 0 0 0 0 0 -0.0144 7.0551 1.2370 O 0 0 0 0 0 0 1.2421 7.4740 0.7257 C 0 0 0 0 0 0 -2.5909 6.2919 2.2525 C 0 0 0 0 0 0 -2.2747 7.3581 3.1072 C 0 0 0 0 0 0 -3.3173 8.2105 3.4990 C 0 0 0 0 0 0 -4.5823 7.9700 3.0974 N 0 0 0 0 0 0 -4.7657 6.9289 2.3161 C 0 0 0 0 0 0 -3.8667 6.0804 1.8693 N 0 0 0 0 0 0 -6.0422 6.7007 1.9234 N 0 0 0 0 0 0 -3.1249 9.3731 4.3960 C 0 0 0 0 0 0 -4.0493 9.5717 5.4440 C 0 0 0 0 0 0 -3.9292 10.6461 6.3546 C 0 0 0 0 0 0 -2.8539 11.5475 6.2180 C 0 0 0 0 0 0 -1.9222 11.3611 5.1685 C 0 0 0 0 0 0 -2.0464 10.2850 4.2529 C 0 0 0 0 0 0 -1.1630 10.0882 3.2085 O 0 0 0 0 0 0 -0.0946 11.0042 3.0209 C 0 0 0 0 0 0 -2.7813 12.5756 7.1362 O 0 0 0 0 0 0 -1.7244 13.5164 7.0278 C 0 0 0 0 0 0 -4.8114 10.8718 7.3911 O 0 0 0 0 0 0 -5.9374 10.0167 7.5201 C 0 0 0 0 0 0 -2.7823 1.4537 2.8196 H 0 0 0 0 0 0 -3.3721 1.6132 1.1467 H 0 0 0 0 0 0 -2.6638 0.1011 1.7011 H 0 0 0 0 0 0 -2.8969 3.6831 2.1584 H 0 0 0 0 0 0 1.5673 4.9960 0.4769 H 0 0 0 0 0 0 2.9146 1.7518 -0.3086 H 0 0 0 0 0 0 2.9857 3.1716 0.7275 H 0 0 0 0 0 0 2.3152 3.2888 -0.9191 H 0 0 0 0 0 0 1.2958 8.5620 0.7585 H 0 0 0 0 0 0 2.0666 7.0864 1.3255 H 0 0 0 0 0 0 1.3722 7.1701 -0.3139 H 0 0 0 0 0 0 -1.2594 7.5328 3.4301 H 0 0 0 0 0 0 -6.6682 7.4817 2.0175 H 0 0 0 0 0 0 -6.1461 6.1032 1.1216 H 0 0 0 0 0 0 -4.8588 8.8633 5.5255 H 0 0 0 0 0 0 -1.1059 12.0546 5.0658 H 0 0 0 0 0 0 0.4859 10.7014 2.1495 H 0 0 0 0 0 0 -0.4619 12.0145 2.8357 H 0 0 0 0 0 0 0.5798 11.0121 3.8781 H 0 0 0 0 0 0 -1.8215 14.2569 7.8217 H 0 0 0 0 0 0 -0.7509 13.0378 7.1420 H 0 0 0 0 0 0 -1.7597 14.0483 6.0761 H 0 0 0 0 0 0 -6.5662 10.0467 6.6291 H 0 0 0 0 0 0 -5.6357 8.9871 7.7167 H 0 0 0 0 0 0 -6.5447 10.3478 8.3624 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 13 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 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 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 30 1 0 0 0 23 24 2 0 0 0 23 28 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 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC01893091 > -92.1918 > 7.43348e-05 > 1 > ZINC01893091-486 $$$$ ZINC01894401 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.3835 -12.7025 2.7437 C 0 0 0 0 0 0 0.3584 -11.1699 2.7509 C 0 0 0 0 0 0 0.1302 -10.5797 1.3522 C 0 0 0 0 0 0 0.1083 -9.0446 1.3599 C 0 0 0 0 0 0 -0.1097 -8.4513 -0.0409 C 0 0 0 0 0 0 -0.0866 -6.9283 -0.0355 C 0 0 0 0 0 0 -1.3096 -6.2330 -0.0274 C 0 0 0 0 0 0 -1.3394 -4.8244 -0.0275 C 0 0 0 0 0 0 -2.6568 -4.1120 -0.0204 C 0 0 0 0 0 0 -3.7348 -4.7084 -0.0139 O 0 0 0 0 0 0 -2.5910 -2.6426 -0.0221 C 0 0 0 0 0 0 -1.3926 -2.0239 -0.0296 C 0 0 0 0 0 0 -0.2016 -2.7378 -0.0357 N 0 0 0 0 0 0 0.6677 -2.2028 -0.0417 H 0 0 0 0 0 0 -0.1234 -4.0880 -0.0347 C 0 0 0 0 0 0 1.1268 -4.7768 -0.0382 C 0 0 0 0 0 0 1.1281 -6.2027 -0.0362 C 0 0 0 0 0 0 2.2979 -6.8733 -0.0290 N 0 0 0 0 0 0 2.2924 -7.8858 -0.0034 H 0 0 0 0 0 0 3.5378 -6.2558 -0.0174 C 0 0 0 0 0 0 3.6592 -4.9141 -0.0243 C 0 0 0 0 0 0 2.4583 -4.0624 -0.0396 C 0 0 0 0 0 0 2.5690 -2.8332 -0.0510 O 0 0 0 0 0 0 4.7460 -7.1072 0.0075 C 0 0 0 0 0 0 5.8957 -6.6695 0.0147 O 0 0 0 0 0 0 4.4384 -8.4200 0.0233 O 0 0 0 0 0 0 5.4878 -9.3718 0.0528 C 0 0 0 0 0 0 -1.3280 -0.5468 -0.0315 C 0 0 0 0 0 0 -2.3179 0.1848 -0.0265 O 0 0 0 0 0 0 -0.0591 -0.0968 -0.0391 O 0 0 0 0 0 0 0.1795 1.2992 -0.0420 C 0 0 0 0 0 0 0.5458 -13.0933 3.7487 H 0 0 0 0 0 0 -0.5590 -13.1118 2.3785 H 0 0 0 0 0 0 1.1834 -13.0828 2.1077 H 0 0 0 0 0 0 1.2991 -10.7976 3.1591 H 0 0 0 0 0 0 -0.4265 -10.8273 3.4269 H 0 0 0 0 0 0 -0.8120 -10.9545 0.9493 H 0 0 0 0 0 0 0.9143 -10.9296 0.6792 H 0 0 0 0 0 0 1.0458 -8.6738 1.7762 H 0 0 0 0 0 0 -0.6809 -8.6929 2.0263 H 0 0 0 0 0 0 -1.0670 -8.7929 -0.4372 H 0 0 0 0 0 0 0.6421 -8.8241 -0.7375 H 0 0 0 0 0 0 -2.2403 -6.7836 -0.0207 H 0 0 0 0 0 0 -3.5209 -2.0920 -0.0173 H 0 0 0 0 0 0 4.6247 -4.4283 -0.0151 H 0 0 0 0 0 0 5.0758 -10.3807 0.0639 H 0 0 0 0 0 0 6.1262 -9.2732 -0.8261 H 0 0 0 0 0 0 6.1026 -9.2442 0.9448 H 0 0 0 0 0 0 1.2520 1.4929 -0.0483 H 0 0 0 0 0 0 -0.2573 1.7659 -0.9259 H 0 0 0 0 0 0 -0.2472 1.7678 0.8458 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 17 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 15 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 44 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 16 22 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 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 45 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 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC01894401 > -16.1919 > 8.67999e-05 > 1 > ZINC01894401-487 $$$$ ZINC01897885 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 5.5580 1.3168 2.8723 C 0 0 0 0 0 0 5.9093 1.3862 1.3716 C 0 0 0 0 0 0 4.8872 0.7215 0.3909 C 0 0 1 0 0 0 4.6753 -0.7726 0.7870 C 0 0 0 0 0 0 5.9512 -1.6470 0.8193 C 0 0 0 0 0 0 5.6747 -3.1121 1.1533 C 0 0 0 0 0 0 4.5499 -3.5250 1.4349 O 0 0 0 0 0 0 6.7837 -3.8579 1.1052 O 0 0 0 0 0 0 6.6926 -5.2421 1.3936 C 0 0 0 0 0 0 3.5537 1.4717 0.3926 C 0 0 0 0 0 0 3.3102 2.7590 0.8245 C 0 0 0 0 0 0 1.6455 3.2355 0.6318 S 0 0 0 0 0 0 1.3212 1.6507 -0.0477 C 0 0 0 0 0 0 2.3898 0.8664 -0.1117 N 0 0 0 0 0 0 0.0739 1.2474 -0.4845 N 0 0 0 0 0 0 -1.0460 1.9514 -0.7273 C 0 0 0 0 0 0 -1.4269 2.2717 -2.0454 C 0 0 0 0 0 0 -2.6011 3.0174 -2.2750 C 0 0 0 0 0 0 -3.3973 3.4376 -1.1896 C 0 0 0 0 0 0 -3.0232 3.1079 0.1284 C 0 0 0 0 0 0 -1.8517 2.3628 0.3520 C 0 0 0 0 0 0 -1.4735 1.9995 1.6057 O 0 0 0 0 0 0 5.4173 0.8404 -1.0680 C 0 0 0 0 0 0 6.4025 1.5271 -1.3522 O 0 0 0 0 0 0 4.7173 0.1200 -1.9653 O 0 0 0 0 0 0 5.0855 0.1582 -3.3312 C 0 0 0 0 0 0 4.1160 -0.7156 -4.1306 C 0 0 0 0 0 0 5.5718 0.2924 3.2441 H 0 0 0 0 0 0 6.2829 1.8795 3.4609 H 0 0 0 0 0 0 4.5730 1.7324 3.0837 H 0 0 0 0 0 0 6.8935 0.9367 1.2354 H 0 0 0 0 0 0 6.0534 2.4319 1.0972 H 0 0 0 0 0 0 4.1755 -0.8227 1.7546 H 0 0 0 0 0 0 3.9705 -1.2358 0.0942 H 0 0 0 0 0 0 6.4572 -1.6145 -0.1453 H 0 0 0 0 0 0 6.6541 -1.2693 1.5605 H 0 0 0 0 0 0 7.6757 -5.7052 1.3115 H 0 0 0 0 0 0 6.3223 -5.4042 2.4068 H 0 0 0 0 0 0 6.0205 -5.7413 0.6943 H 0 0 0 0 0 0 4.0090 3.4646 1.2459 H 0 0 0 0 0 0 0.1578 0.4056 -1.0341 H 0 0 0 0 0 0 -0.8194 1.9613 -2.8828 H 0 0 0 0 0 0 -2.8901 3.2691 -3.2850 H 0 0 0 0 0 0 -4.2971 4.0090 -1.3661 H 0 0 0 0 0 0 -3.6330 3.4180 0.9641 H 0 0 0 0 0 0 -0.7036 1.4582 1.4781 H 0 0 0 0 0 0 5.0543 1.1863 -3.6951 H 0 0 0 0 0 0 6.1079 -0.2032 -3.4502 H 0 0 0 0 0 0 4.1458 -1.7493 -3.7855 H 0 0 0 0 0 0 3.0919 -0.3565 -4.0270 H 0 0 0 0 0 0 4.3693 -0.7076 -5.1906 H 0 0 0 0 0 0 1 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 3 23 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 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 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 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 18 43 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 1 0 0 0 22 46 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 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01897885 > 3_R_23_10_4_2 > -21.8368 > 7.17458e-05 > 1 > 3_R_23_10_4_2 > 3_R_23_10_4_2 > ZINC01897885-488 $$$$ ZINC01899255 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.4256 9.2971 10.6291 C 0 0 0 0 0 0 -0.3752 8.2631 9.8220 C 0 0 0 0 0 0 -1.2023 8.9676 8.7303 C 0 0 0 0 0 0 0.5620 7.1713 9.2534 C 0 0 0 0 0 0 -0.1813 5.9961 8.6775 C 0 0 0 0 0 0 -0.3631 5.7839 7.4260 N 0 0 0 0 0 0 -1.0605 4.6731 7.2249 N 0 0 0 0 0 0 -1.2752 4.3719 6.2784 H 0 0 0 0 0 0 -1.4744 3.9169 8.3046 C 0 0 0 0 0 0 -2.1509 2.8298 8.1179 N 0 0 0 0 0 0 -2.5616 2.0588 9.1955 C 0 0 0 0 0 0 -2.3145 2.1990 10.3940 O 0 0 0 0 0 0 -3.4566 0.8955 8.7570 C 0 0 0 0 0 0 -2.8028 -0.0037 7.6817 C 0 0 0 0 0 0 -3.3781 0.2501 6.2887 C 0 0 0 0 0 0 -4.2663 -0.4833 5.8625 O 0 0 0 0 0 0 -2.8371 1.2809 5.6201 N 0 0 0 0 0 0 -3.1139 1.8026 4.3281 C 0 0 0 0 0 0 -4.1629 1.3410 3.4988 C 0 0 0 0 0 0 -4.3766 1.9131 2.2320 C 0 0 0 0 0 0 -3.5471 2.9620 1.7720 C 0 0 0 0 0 0 -2.5063 3.4188 2.6025 C 0 0 0 0 0 0 -2.2750 2.8483 3.8784 C 0 0 0 0 0 0 -1.2651 3.2728 4.7212 O 0 0 0 0 0 0 -0.1720 3.9682 4.1311 C 0 0 0 0 0 0 -3.6866 3.5826 0.5498 O 0 0 0 0 0 0 -4.7292 3.1435 -0.3091 C 0 0 0 0 0 0 -0.8724 4.7894 9.7779 S 0 0 0 0 0 0 1.1503 9.8179 10.0020 H 0 0 0 0 0 0 -0.2309 10.0482 11.0699 H 0 0 0 0 0 0 0.9721 8.8252 11.4464 H 0 0 0 0 0 0 -1.0735 7.7909 10.5156 H 0 0 0 0 0 0 -0.5596 9.4469 7.9910 H 0 0 0 0 0 0 -1.8510 8.2692 8.2005 H 0 0 0 0 0 0 -1.8450 9.7374 9.1586 H 0 0 0 0 0 0 1.2204 6.8066 10.0425 H 0 0 0 0 0 0 1.2173 7.6005 8.4944 H 0 0 0 0 0 0 -4.4149 1.2946 8.4196 H 0 0 0 0 0 0 -3.6834 0.2898 9.6351 H 0 0 0 0 0 0 -2.9923 -1.0487 7.9292 H 0 0 0 0 0 0 -1.7167 0.0994 7.6628 H 0 0 0 0 0 0 -2.1407 1.7984 6.1396 H 0 0 0 0 0 0 -4.8252 0.5487 3.8106 H 0 0 0 0 0 0 -5.1891 1.5276 1.6356 H 0 0 0 0 0 0 -1.8951 4.2265 2.2316 H 0 0 0 0 0 0 0.2185 3.4424 3.2582 H 0 0 0 0 0 0 0.6396 4.0479 4.8546 H 0 0 0 0 0 0 -0.4553 4.9817 3.8446 H 0 0 0 0 0 0 -5.7092 3.2862 0.1482 H 0 0 0 0 0 0 -4.7073 3.7273 -1.2292 H 0 0 0 0 0 0 -4.6061 2.0945 -0.5817 H 0 0 0 0 0 0 1 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 28 1 0 0 0 5 6 2 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 9 28 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 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 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 26 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 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC01899255 > -12.1523 > 7.6781e-05 > 1 > ZINC01899255-489 $$$$ ZINC01931549 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 3.8497 -7.8273 -6.0318 C 0 0 0 0 0 0 4.2125 -8.0103 -4.5528 C 0 0 0 0 0 0 4.9068 -6.7856 -3.9689 C 0 0 0 0 0 0 6.3111 -6.8199 -3.8403 C 0 0 0 0 0 0 7.0124 -5.7085 -3.3431 C 0 0 0 0 0 0 6.3147 -4.5434 -2.9834 C 0 0 0 0 0 0 4.9118 -4.4814 -3.1091 C 0 0 0 0 0 0 4.1971 -5.6156 -3.5797 C 0 0 0 0 0 0 2.7884 -5.5333 -3.7177 N 0 0 0 0 0 0 1.8887 -6.1361 -2.9240 C 0 0 0 0 0 0 2.1982 -6.9204 -2.0278 O 0 0 0 0 0 0 0.4041 -5.8052 -3.1836 C 0 0 1 0 0 0 0.2410 -5.7532 -4.2623 H 0 0 0 0 0 0 -0.5441 -6.8795 -2.6244 C 0 0 0 0 0 0 0.0675 -4.5645 -2.5613 O 0 0 0 0 0 0 0.3992 -3.3854 -3.1232 C 0 0 0 0 0 0 0.9309 -3.2868 -4.2306 O 0 0 0 0 0 0 0.0896 -2.2173 -2.2547 C 0 0 0 0 0 0 0.4454 -0.9238 -2.6843 C 0 0 0 0 0 0 0.1915 0.2129 -1.8878 C 0 0 0 0 0 0 -0.4205 0.0561 -0.6109 C 0 0 0 0 0 0 -0.8186 -1.2441 -0.1851 C 0 0 0 0 0 0 -0.5470 -2.3616 -1.0038 C 0 0 0 0 0 0 -1.5143 -1.4797 1.0953 N 0 3 0 0 0 0 -1.1439 -2.4319 1.7729 O 0 0 0 0 0 0 -2.4447 -0.7402 1.3970 O 0 5 0 0 0 0 -0.6120 1.2634 0.3082 C 0 0 0 0 0 0 0.5814 1.5315 -2.4241 N 0 3 0 0 0 0 1.6798 1.6191 -2.9621 O 0 0 0 0 0 0 -0.2191 2.4561 -2.3369 O 0 5 0 0 0 0 4.2117 -3.1853 -2.7217 C 0 0 0 0 0 0 3.6701 -3.2122 -1.2866 C 0 0 0 0 0 0 3.1633 -6.9926 -6.1723 H 0 0 0 0 0 0 4.7397 -7.6318 -6.6306 H 0 0 0 0 0 0 3.3709 -8.7228 -6.4280 H 0 0 0 0 0 0 4.8681 -8.8756 -4.4498 H 0 0 0 0 0 0 3.3266 -8.2604 -3.9722 H 0 0 0 0 0 0 6.8616 -7.7033 -4.1290 H 0 0 0 0 0 0 8.0877 -5.7472 -3.2456 H 0 0 0 0 0 0 6.8655 -3.6923 -2.6101 H 0 0 0 0 0 0 2.4320 -4.8112 -4.3290 H 0 0 0 0 0 0 -0.4602 -6.9561 -1.5394 H 0 0 0 0 0 0 -1.5821 -6.6497 -2.8630 H 0 0 0 0 0 0 -0.3153 -7.8604 -3.0425 H 0 0 0 0 0 0 0.9246 -0.7887 -3.6451 H 0 0 0 0 0 0 -0.8436 -3.3395 -0.6489 H 0 0 0 0 0 0 -1.5828 1.7269 0.1280 H 0 0 0 0 0 0 -0.5541 0.9894 1.3616 H 0 0 0 0 0 0 0.1602 2.0181 0.1595 H 0 0 0 0 0 0 4.9149 -2.3577 -2.8228 H 0 0 0 0 0 0 3.4146 -2.9678 -3.4300 H 0 0 0 0 0 0 3.1765 -2.2729 -1.0374 H 0 0 0 0 0 0 2.9483 -4.0162 -1.1446 H 0 0 0 0 0 0 4.4766 -3.3661 -0.5690 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 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 40 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 41 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 42 1 0 0 0 14 43 1 0 0 0 14 44 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 45 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 31 32 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M CHG 4 24 1 26 -1 28 1 30 -1 M END > ZINC01931549 > 12_R_15_10_14_13 > 12.1027 > 0.000151943 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC01931549-490 $$$$ ZINC01933351 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.2426 4.3677 9.6496 C 0 0 0 0 0 0 0.5477 3.6258 8.5914 C 0 0 0 0 0 0 0.8060 2.2462 8.7405 C 0 0 0 0 0 0 1.5454 1.5561 7.7594 C 0 0 0 0 0 0 2.0300 2.2519 6.6341 C 0 0 0 0 0 0 1.7742 3.6279 6.4781 C 0 0 0 0 0 0 1.0340 4.3157 7.4602 C 0 0 0 0 0 0 2.9274 1.3710 5.3615 S 0 0 0 0 0 0 3.4018 0.0981 5.9300 O 0 0 0 0 0 0 3.8831 2.3074 4.7442 O 0 0 0 0 0 0 1.6537 1.0083 4.1875 C 0 0 0 0 0 0 0.7865 -0.1157 4.1587 C 0 0 0 0 0 0 0.7076 -1.3059 5.0189 C 0 0 0 0 0 0 -0.2054 -2.1992 4.7765 N 0 0 0 0 0 0 -1.0954 -2.0377 3.7089 N 0 0 0 0 0 0 -1.7650 -2.7825 3.5870 H 0 0 0 0 0 0 -1.1347 -0.9994 2.8419 C 0 0 0 0 0 0 -1.9433 -0.9071 1.9240 O 0 0 0 0 0 0 -0.0994 0.0110 3.1353 C 0 0 0 0 0 0 0.1519 1.2089 2.4744 N 0 0 0 0 0 0 1.2305 1.7952 3.1362 C 0 0 0 0 0 0 1.7822 3.0132 2.7491 N 0 0 0 0 0 0 -0.5567 1.7488 1.3208 C 0 0 0 0 0 0 -0.0125 1.1765 0.0039 C 0 0 0 0 0 0 -0.7726 1.6960 -1.2195 C 0 0 0 0 0 0 -0.1644 1.1573 -2.3835 O 0 0 0 0 0 0 -0.7788 1.5392 -3.6057 C 0 0 0 0 0 0 0.2817 1.3795 -4.6987 C 0 0 0 0 0 0 -2.0058 0.6577 -3.8809 C 0 0 0 0 0 0 0.4292 4.7653 10.4108 H 0 0 0 0 0 0 -0.7963 5.1991 9.2123 H 0 0 0 0 0 0 -0.9601 3.7065 10.1366 H 0 0 0 0 0 0 0.4419 1.7129 9.6073 H 0 0 0 0 0 0 1.7495 0.5007 7.8685 H 0 0 0 0 0 0 2.1476 4.1461 5.6063 H 0 0 0 0 0 0 0.8436 5.3729 7.3408 H 0 0 0 0 0 0 1.4038 -1.4384 5.8476 H 0 0 0 0 0 0 1.5619 3.4963 1.8908 H 0 0 0 0 0 0 2.6828 3.2781 3.1442 H 0 0 0 0 0 0 -0.4656 2.8350 1.3253 H 0 0 0 0 0 0 -1.6219 1.5435 1.4243 H 0 0 0 0 0 0 -0.0721 0.0877 0.0213 H 0 0 0 0 0 0 1.0449 1.4252 -0.0928 H 0 0 0 0 0 0 -1.8205 1.4021 -1.1548 H 0 0 0 0 0 0 -0.7345 2.7859 -1.2512 H 0 0 0 0 0 0 -1.0758 2.5890 -3.5695 H 0 0 0 0 0 0 0.6275 0.3476 -4.7646 H 0 0 0 0 0 0 -0.1092 1.6664 -5.6750 H 0 0 0 0 0 0 1.1495 2.0061 -4.4914 H 0 0 0 0 0 0 -2.7842 0.7991 -3.1322 H 0 0 0 0 0 0 -2.4446 0.8913 -4.8511 H 0 0 0 0 0 0 -1.7360 -0.3987 -3.8833 H 0 0 0 0 0 0 1 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 21 2 0 0 0 11 12 1 0 0 0 12 19 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 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 23 1 0 0 0 21 22 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 27 1 0 0 0 27 28 1 0 0 0 27 29 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01933351 > 45.8178 > 4.07789e-05 > 1 > ZINC01933351-491 $$$$ ZINC01933351 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.3067 4.1890 9.7725 C 0 0 0 0 0 0 0.5045 3.5141 8.6855 C 0 0 0 0 0 0 0.7574 2.1270 8.7528 C 0 0 0 0 0 0 1.5153 1.4978 7.7453 C 0 0 0 0 0 0 2.0233 2.2619 6.6765 C 0 0 0 0 0 0 1.7718 3.6454 6.6007 C 0 0 0 0 0 0 1.0140 4.2726 7.6097 C 0 0 0 0 0 0 2.9389 1.4610 5.3643 S 0 0 0 0 0 0 3.3963 0.1439 5.8322 O 0 0 0 0 0 0 3.8878 2.4303 4.7931 O 0 0 0 0 0 0 1.7059 1.1751 4.1413 C 0 0 0 0 0 0 0.8362 0.0433 4.2150 C 0 0 0 0 0 0 0.6760 -1.0754 5.0701 C 0 0 0 0 0 0 -0.3009 -1.9856 4.8440 N 0 0 0 0 0 0 -1.1354 -1.8882 3.8055 N 0 0 0 0 0 0 -1.5773 -0.2804 1.1893 H 0 0 0 0 0 0 -1.0411 -0.8613 2.9398 C 0 0 0 0 0 0 -1.8995 -0.8305 1.8832 O 0 0 0 0 0 0 -0.0688 0.1439 3.1208 C 0 0 0 0 0 0 0.2394 1.3234 2.4327 N 0 0 0 0 0 0 1.3271 1.9260 3.0652 C 0 0 0 0 0 0 1.8448 3.1119 2.5704 N 0 0 0 0 0 0 -0.4640 1.8472 1.2656 C 0 0 0 0 0 0 0.0515 1.2260 -0.0420 C 0 0 0 0 0 0 -0.7145 1.7233 -1.2725 C 0 0 0 0 0 0 -0.1741 1.0729 -2.4104 O 0 0 0 0 0 0 -0.7739 1.4357 -3.6461 C 0 0 0 0 0 0 0.2460 1.1098 -4.7408 C 0 0 0 0 0 0 -2.0837 0.6603 -3.8508 C 0 0 0 0 0 0 0.3471 4.5190 10.5802 H 0 0 0 0 0 0 -0.8365 5.0588 9.3828 H 0 0 0 0 0 0 -1.0471 3.5048 10.1884 H 0 0 0 0 0 0 0.3735 1.5411 9.5762 H 0 0 0 0 0 0 1.7141 0.4367 7.7914 H 0 0 0 0 0 0 2.1635 4.2150 5.7702 H 0 0 0 0 0 0 0.8270 5.3358 7.5541 H 0 0 0 0 0 0 1.3083 -1.2424 5.9290 H 0 0 0 0 0 0 1.5841 3.5269 1.6890 H 0 0 0 0 0 0 2.7285 3.4496 2.9396 H 0 0 0 0 0 0 -0.3585 2.9320 1.2328 H 0 0 0 0 0 0 -1.5330 1.6739 1.3896 H 0 0 0 0 0 0 -0.0128 0.1383 0.0001 H 0 0 0 0 0 0 1.1104 1.4585 -0.1648 H 0 0 0 0 0 0 -1.7764 1.5000 -1.1670 H 0 0 0 0 0 0 -0.6095 2.8050 -1.3708 H 0 0 0 0 0 0 -0.9699 2.5093 -3.6718 H 0 0 0 0 0 0 0.4918 0.0475 -4.7475 H 0 0 0 0 0 0 -0.1347 1.3727 -5.7279 H 0 0 0 0 0 0 1.1727 1.6624 -4.5849 H 0 0 0 0 0 0 -2.8338 0.9233 -3.1061 H 0 0 0 0 0 0 -2.5137 0.8733 -4.8297 H 0 0 0 0 0 0 -1.9161 -0.4154 -3.7891 H 0 0 0 0 0 0 1 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 21 2 0 0 0 11 12 1 0 0 0 12 19 2 0 0 0 12 13 1 0 0 0 13 37 1 0 0 0 13 14 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 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 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 27 1 0 0 0 27 28 1 0 0 0 27 29 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC01933351 > -10.4939 > 9.53097e-05 > 1 > ZINC01933351-492 $$$$ ZINC02001610 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 1.9606 0.8579 0.7826 C 0 0 0 0 0 0 1.0708 0.7439 -0.4679 C 0 0 1 0 0 0 1.5837 1.2412 -1.2931 H 0 0 0 0 0 0 0.8097 -0.7018 -0.8961 C 0 0 0 0 0 0 -0.2973 -1.2399 -0.8238 O 0 0 0 0 0 0 1.9553 -1.2778 -1.3318 O 0 0 0 0 0 0 2.0567 -2.6296 -1.7923 C 0 0 0 0 0 0 1.1966 -2.8657 -3.0515 C 0 0 0 0 0 0 3.5401 -2.7818 -2.1677 C 0 0 0 0 0 0 1.7201 -3.6355 -0.6718 C 0 0 0 0 0 0 -0.2002 1.4227 -0.2619 N 0 0 0 0 0 0 -0.4344 2.7162 -0.4843 C 0 0 0 0 0 0 0.4581 3.5028 -0.7942 O 0 0 0 0 0 0 -1.8432 3.1396 -0.2848 C 0 0 0 0 0 0 -2.9876 2.3868 -0.3442 C 0 0 0 0 0 0 -4.0734 3.2688 -0.1084 C 0 0 0 0 0 0 -3.5908 4.5324 0.0800 C 0 0 0 0 0 0 -2.2108 4.4675 -0.0343 N 0 0 0 0 0 0 -1.3350 5.6207 0.1002 C 0 0 0 0 0 0 -5.4254 2.8442 -0.0901 N 0 0 0 0 0 0 -6.5290 3.5771 0.1268 C 0 0 0 0 0 0 -6.5292 4.7966 0.2910 O 0 0 0 0 0 0 -7.7948 2.7981 0.0864 C 0 0 0 0 0 0 -8.0013 1.4673 0.3509 C 0 0 0 0 0 0 -9.3929 1.2293 0.2005 C 0 0 0 0 0 0 -10.0157 2.3946 -0.1373 C 0 0 0 0 0 0 -9.0385 3.3783 -0.2054 N 0 0 0 0 0 0 -9.3136 4.7681 -0.5371 C 0 0 0 0 0 0 -10.0587 -0.0692 0.3870 N 0 3 0 0 0 0 -11.2746 -0.1166 0.2324 O 0 0 0 0 0 0 -9.3567 -1.0306 0.6825 O 0 5 0 0 0 0 2.1599 1.9015 1.0277 H 0 0 0 0 0 0 1.4911 0.3925 1.6498 H 0 0 0 0 0 0 2.9242 0.3721 0.6253 H 0 0 0 0 0 0 1.4219 -2.1345 -3.8284 H 0 0 0 0 0 0 1.3769 -3.8561 -3.4701 H 0 0 0 0 0 0 0.1294 -2.8018 -2.8390 H 0 0 0 0 0 0 4.1877 -2.6030 -1.3085 H 0 0 0 0 0 0 3.7573 -3.7836 -2.5398 H 0 0 0 0 0 0 3.8276 -2.0732 -2.9455 H 0 0 0 0 0 0 0.6692 -3.5959 -0.3851 H 0 0 0 0 0 0 1.9229 -4.6588 -0.9889 H 0 0 0 0 0 0 2.3130 -3.4451 0.2233 H 0 0 0 0 0 0 -0.9843 0.8273 -0.0417 H 0 0 0 0 0 0 -3.0310 1.3258 -0.5421 H 0 0 0 0 0 0 -4.0951 5.4688 0.2789 H 0 0 0 0 0 0 -0.8581 5.8359 -0.8566 H 0 0 0 0 0 0 -1.9036 6.4970 0.4121 H 0 0 0 0 0 0 -0.5666 5.4211 0.8477 H 0 0 0 0 0 0 -5.5903 1.8655 -0.2550 H 0 0 0 0 0 0 -7.2514 0.7419 0.6302 H 0 0 0 0 0 0 -11.0594 2.6017 -0.3274 H 0 0 0 0 0 0 -8.6706 5.0918 -1.3564 H 0 0 0 0 0 0 -10.3528 4.8895 -0.8433 H 0 0 0 0 0 0 -9.1299 5.3994 0.3331 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 11 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 10 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 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 45 1 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 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 51 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02001610 > 2_S_11_4_1_3 > -8.65497 > 3.96967e-05 > 1 > 2_S_11_4_1_3 > 2_S_11_4_1_3 > ZINC02001610-493 $$$$ ZINC02049068 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0842 11.2059 -1.5890 C 0 0 0 0 0 0 1.2024 10.3771 -1.5760 C 0 0 0 0 0 0 0.8663 9.0058 -1.4783 O 0 0 0 0 0 0 1.8388 8.0873 -1.5157 C 0 0 0 0 0 0 3.0466 8.3274 -1.5853 O 0 0 0 0 0 0 1.2657 6.6718 -1.4520 C 0 0 2 0 0 0 0.4576 6.6052 -2.1818 H 0 0 0 0 0 0 0.6651 6.3662 -0.0626 C 0 0 0 0 0 0 -0.2394 5.1704 0.0080 C 0 0 0 0 0 0 -1.5906 5.2208 0.0467 C 0 0 0 0 0 0 -2.1016 3.9405 0.1164 N 0 0 0 0 0 0 -3.0918 3.7460 0.1325 H 0 0 0 0 0 0 -1.1014 2.9918 0.1240 C 0 0 0 0 0 0 0.1073 3.7506 0.0599 C 0 0 0 0 0 0 1.3193 3.0197 0.0533 C 0 0 0 0 0 0 1.3280 1.6106 0.1035 C 0 0 0 0 0 0 0.1172 0.8937 0.1662 C 0 0 0 0 0 0 -1.1070 1.5868 0.1770 C 0 0 0 0 0 0 2.2861 5.6732 -1.7847 N 0 0 1 0 0 0 2.3561 4.9733 -3.3451 S 0 0 0 0 0 0 3.3467 3.8934 -3.2594 O 0 0 0 0 0 0 0.9786 4.6834 -3.7607 O 0 0 0 0 0 0 3.0938 6.2797 -4.4085 C 0 0 0 0 0 0 2.3752 6.4858 -5.7577 C 0 0 2 0 0 0 2.0107 5.2214 -6.5885 C 0 0 0 0 0 0 1.7738 5.7770 -8.0122 C 0 0 0 0 0 0 1.9942 7.2950 -7.8164 C 0 0 2 0 0 0 2.1838 7.8307 -8.7474 H 0 0 0 0 0 0 3.1585 7.3431 -6.7932 C 0 0 0 0 0 0 3.5368 8.7847 -6.3402 C 0 0 0 0 0 0 4.4833 6.7102 -7.3038 C 0 0 0 0 0 0 0.7719 7.8443 -7.0326 C 0 0 0 0 0 0 1.0835 7.3052 -5.6446 C 0 0 0 0 0 0 0.5112 7.6323 -4.6070 O 0 0 0 0 0 0 0.1395 12.2698 -1.6666 H 0 0 0 0 0 0 -0.7146 10.9327 -2.4356 H 0 0 0 0 0 0 -0.6602 11.0493 -0.6768 H 0 0 0 0 0 0 1.8316 10.6654 -0.7327 H 0 0 0 0 0 0 1.7722 10.5552 -2.4893 H 0 0 0 0 0 0 0.0793 7.2217 0.2774 H 0 0 0 0 0 0 1.4563 6.2414 0.6772 H 0 0 0 0 0 0 -2.1651 6.1360 0.0201 H 0 0 0 0 0 0 2.2552 3.5535 -0.0044 H 0 0 0 0 0 0 2.2689 1.0802 0.0866 H 0 0 0 0 0 0 0.1285 -0.1856 0.2009 H 0 0 0 0 0 0 -2.0385 1.0431 0.2216 H 0 0 0 0 0 0 3.2067 5.8943 -1.4112 H 0 0 0 0 0 0 3.0971 7.2136 -3.8574 H 0 0 0 0 0 0 4.1316 5.9982 -4.5612 H 0 0 0 0 0 0 2.8066 4.4765 -6.5721 H 0 0 0 0 0 0 1.1101 4.7237 -6.2261 H 0 0 0 0 0 0 2.4805 5.3549 -8.7274 H 0 0 0 0 0 0 0.7728 5.5489 -8.3818 H 0 0 0 0 0 0 4.2908 8.7604 -5.5527 H 0 0 0 0 0 0 3.9616 9.3494 -7.1709 H 0 0 0 0 0 0 2.7105 9.3812 -5.9552 H 0 0 0 0 0 0 4.4098 5.6668 -7.6031 H 0 0 0 0 0 0 4.8603 7.2554 -8.1696 H 0 0 0 0 0 0 5.2595 6.7531 -6.5396 H 0 0 0 0 0 0 0.7443 8.9332 -7.0148 H 0 0 0 0 0 0 -0.1811 7.4689 -7.4045 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 38 1 0 0 0 2 39 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 19 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 14 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 42 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 15 16 1 0 0 0 15 43 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 46 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 2 0 0 0 20 23 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 1 0 0 0 24 33 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 32 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 33 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 34 2 0 0 0 M END > ZINC02049068 > 6_S_19_4_8_7 > 24_R_23_33_29_25 > 27_S_29_32_26_28 > -45.775 > 7.34137e-05 > 1 > 6_S_19_4_8_7 > 19_S_20_6_47 > 24_R_23_33_29_25 > 27_S_29_32_26_28 > 6_S_19_4_8_7 > 19_S_20_6_47 > 24_R_23_33_29_25 > 27_S_29_32_26_28 > ZINC02049068-494 $$$$ ZINC02051448 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.2836 5.8805 10.2230 C 0 0 0 0 0 0 -4.0936 5.0156 8.9711 C 0 0 0 0 0 0 -3.8270 5.8524 7.7109 C 0 0 0 0 0 0 -3.6364 4.9919 6.4567 C 0 0 0 0 0 0 -3.3977 5.8560 5.3570 O 0 0 0 0 0 0 -3.2054 5.3025 4.1076 C 0 0 0 0 0 0 -3.2141 3.9078 3.8574 C 0 0 0 0 0 0 -3.0091 3.4119 2.5578 C 0 0 0 0 0 0 -2.7983 4.3003 1.4844 C 0 0 0 0 0 0 -2.7864 5.6886 1.7287 C 0 0 0 0 0 0 -2.9847 6.1987 3.0364 C 0 0 0 0 0 0 -2.9776 7.5451 3.3385 O 0 0 0 0 0 0 -2.6607 8.4675 2.3074 C 0 0 0 0 0 0 -2.5788 3.7649 0.0723 C 0 0 1 0 0 0 -2.5611 4.6041 -0.6251 H 0 0 0 0 0 0 -1.2548 3.0218 -0.0777 C 0 0 0 0 0 0 -1.1934 1.7036 -0.3646 C 0 0 0 0 0 0 0.0819 1.0420 -0.4761 C 0 0 0 0 0 0 1.2063 1.7566 -0.3166 C 0 0 0 0 0 0 1.1823 3.1107 -0.0646 O 0 0 0 0 0 0 0.0047 3.8191 0.0419 C 0 0 0 0 0 0 0.0122 5.0395 0.1976 O 0 0 0 0 0 0 2.6057 1.1869 -0.3999 C 0 0 0 0 0 0 -2.3280 0.9535 -0.5724 O 0 0 0 0 0 0 -3.5580 1.5613 -0.6474 C 0 0 0 0 0 0 -3.7289 2.8726 -0.3645 C 0 0 0 0 0 0 -5.0042 3.5054 -0.4823 C 0 0 0 0 0 0 -6.0494 3.9866 -0.6144 N 0 0 0 0 0 0 -4.5478 0.6796 -1.0371 N 0 0 0 0 0 0 -4.4710 5.2608 11.1003 H 0 0 0 0 0 0 -3.3972 6.4825 10.4256 H 0 0 0 0 0 0 -5.1299 6.5590 10.1097 H 0 0 0 0 0 0 -4.9821 4.4010 8.8205 H 0 0 0 0 0 0 -3.2649 4.3251 9.1335 H 0 0 0 0 0 0 -2.9387 6.4679 7.8585 H 0 0 0 0 0 0 -4.6547 6.5434 7.5457 H 0 0 0 0 0 0 -4.5313 4.3931 6.2795 H 0 0 0 0 0 0 -2.7909 4.3165 6.5967 H 0 0 0 0 0 0 -3.3747 3.1941 4.6498 H 0 0 0 0 0 0 -3.0157 2.3440 2.3914 H 0 0 0 0 0 0 -2.6111 6.3524 0.8965 H 0 0 0 0 0 0 -3.4054 8.4452 1.5109 H 0 0 0 0 0 0 -2.6504 9.4763 2.7197 H 0 0 0 0 0 0 -1.6728 8.2731 1.8873 H 0 0 0 0 0 0 0.1277 -0.0190 -0.6762 H 0 0 0 0 0 0 2.7997 0.7985 -1.4000 H 0 0 0 0 0 0 3.3503 1.9532 -0.1809 H 0 0 0 0 0 0 2.7309 0.3756 0.3175 H 0 0 0 0 0 0 -5.5204 0.9436 -1.1366 H 0 0 0 0 0 0 -4.3406 -0.2924 -1.2232 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 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 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 14 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 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 16 1 0 0 0 16 21 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 18 45 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 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 3 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02051448 > 14_R_16_26_9_15 > 44.2238 > 7.72913e-05 > 1 > 14_R_16_26_9_15 > 14_R_16_26_9_15 > ZINC02051448-495 $$$$ ZINC02051449 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.9770 8.1765 -0.1101 C 0 0 0 0 0 0 3.3479 6.6895 -0.1615 C 0 0 0 0 0 0 2.1218 5.7715 -0.0457 C 0 0 0 0 0 0 2.4877 4.2838 -0.0966 C 0 0 0 0 0 0 1.2923 3.5281 0.0179 O 0 0 0 0 0 0 1.3723 2.1508 -0.0139 C 0 0 0 0 0 0 2.5909 1.4381 -0.1370 C 0 0 0 0 0 0 2.5993 0.0323 -0.1607 C 0 0 0 0 0 0 1.3905 -0.6861 -0.0685 C 0 0 0 0 0 0 0.1759 0.0183 0.0565 C 0 0 0 0 0 0 0.1570 1.4354 0.0889 C 0 0 0 0 0 0 -0.9981 2.1795 0.2157 O 0 0 0 0 0 0 -2.2242 1.4947 0.4210 C 0 0 0 0 0 0 1.3965 -2.2119 -0.0973 C 0 0 2 0 0 0 0.3661 -2.5686 -0.1407 H 0 0 0 0 0 0 2.0366 -2.8229 1.1455 C 0 0 0 0 0 0 3.1704 -3.5544 1.0901 C 0 0 0 0 0 0 3.7478 -4.0937 2.2953 C 0 0 0 0 0 0 3.1316 -3.8817 3.4682 C 0 0 0 0 0 0 1.9518 -3.1762 3.5571 O 0 0 0 0 0 0 1.3287 -2.6411 2.4501 C 0 0 0 0 0 0 0.2402 -2.0759 2.5481 O 0 0 0 0 0 0 3.6325 -4.3833 4.8051 C 0 0 0 0 0 0 3.8029 -3.8217 -0.1022 O 0 0 0 0 0 0 3.2105 -3.4807 -1.2941 C 0 0 0 0 0 0 2.0820 -2.7375 -1.3478 C 0 0 0 0 0 0 1.4512 -2.4201 -2.5896 C 0 0 0 0 0 0 0.9568 -2.2056 -3.6147 N 0 0 0 0 0 0 3.9021 -3.9851 -2.3785 N 0 0 0 0 0 0 3.8654 8.8031 -0.1946 H 0 0 0 0 0 0 2.3040 8.4443 -0.9254 H 0 0 0 0 0 0 2.4820 8.4281 0.8285 H 0 0 0 0 0 0 4.0494 6.4658 0.6432 H 0 0 0 0 0 0 3.8729 6.4820 -1.0949 H 0 0 0 0 0 0 1.4188 5.9926 -0.8498 H 0 0 0 0 0 0 1.5949 5.9766 0.8871 H 0 0 0 0 0 0 3.1672 4.0419 0.7222 H 0 0 0 0 0 0 2.9886 4.0582 -1.0394 H 0 0 0 0 0 0 3.5375 1.9493 -0.2132 H 0 0 0 0 0 0 3.5411 -0.4901 -0.2511 H 0 0 0 0 0 0 -0.7379 -0.5493 0.1384 H 0 0 0 0 0 0 -2.4806 0.8720 -0.4369 H 0 0 0 0 0 0 -2.1919 0.8786 1.3208 H 0 0 0 0 0 0 -3.0245 2.2232 0.5495 H 0 0 0 0 0 0 4.6713 -4.6533 2.2518 H 0 0 0 0 0 0 2.9897 -4.0367 5.6152 H 0 0 0 0 0 0 3.6453 -5.4733 4.8222 H 0 0 0 0 0 0 4.6435 -4.0216 4.9941 H 0 0 0 0 0 0 4.7467 -4.5272 -2.2557 H 0 0 0 0 0 0 3.6224 -3.8277 -3.3391 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 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 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 14 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 42 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 16 1 0 0 0 16 21 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 18 45 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 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 3 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02051449 > 14_S_16_26_9_15 > 44.2238 > 9.27779e-05 > 1 > 14_S_16_26_9_15 > 14_S_16_26_9_15 > ZINC02051449-496 $$$$ ZINC02056379 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -10.4487 -0.2458 5.4505 C 0 0 0 0 0 0 -8.9553 -0.4078 5.1456 C 0 0 0 0 0 0 -8.3766 0.8015 4.3911 C 0 0 0 0 0 0 -6.8787 0.6771 4.1168 C 0 0 0 0 0 0 -6.2403 -0.1994 3.2981 C 0 0 0 0 0 0 -4.7031 -0.2097 3.1504 C 0 0 1 0 0 0 -4.1215 -1.5466 3.5935 C 0 0 0 0 0 0 -4.1775 -2.1391 4.8687 C 0 0 0 0 0 0 -3.5617 -3.3992 5.0437 C 0 0 0 0 0 0 -2.9086 -4.0414 3.9624 C 0 0 0 0 0 0 -2.8590 -3.4351 2.6869 C 0 0 0 0 0 0 -3.4784 -2.1834 2.5390 C 0 0 0 0 0 0 -3.5679 -1.3840 1.4005 N 0 0 0 0 0 0 -4.2366 -0.2570 1.6676 C 0 0 0 0 0 0 -4.4630 0.6362 0.8544 O 0 0 0 0 0 0 -4.0853 0.9627 3.9463 C 0 0 0 0 0 0 -4.8493 1.7781 4.7254 C 0 0 0 0 0 0 -6.1976 1.5973 4.8703 O 0 0 0 0 0 0 -4.4277 2.8500 5.4952 N 0 0 0 0 0 0 -2.6211 1.2279 3.7309 C 0 0 0 0 0 0 -1.7674 0.3539 3.5696 O 0 0 0 0 0 0 -2.3203 2.5369 3.7395 O 0 0 0 0 0 0 -0.9686 2.9544 3.7194 C 0 0 0 0 0 0 -0.9456 4.4613 3.9853 C 0 0 0 0 0 0 -1.4431 4.7016 5.2947 O 0 0 0 0 0 0 -1.4634 6.0799 5.6247 C 0 0 0 0 0 0 -7.0057 -1.1222 2.4049 C 0 0 0 0 0 0 -6.7301 -2.3118 2.2422 O 0 0 0 0 0 0 -8.0303 -0.5174 1.7791 O 0 0 0 0 0 0 -8.8506 -1.2614 0.8963 C 0 0 0 0 0 0 -9.9900 -0.3656 0.4047 C 0 0 0 0 0 0 -10.6334 0.6346 6.0669 H 0 0 0 0 0 0 -11.0290 -0.1414 4.5331 H 0 0 0 0 0 0 -10.8320 -1.1133 5.9884 H 0 0 0 0 0 0 -8.8119 -1.3218 4.5694 H 0 0 0 0 0 0 -8.4089 -0.5475 6.0795 H 0 0 0 0 0 0 -8.5357 1.6967 4.9940 H 0 0 0 0 0 0 -8.9227 0.9893 3.4677 H 0 0 0 0 0 0 -4.6764 -1.6441 5.6893 H 0 0 0 0 0 0 -3.5895 -3.8769 6.0123 H 0 0 0 0 0 0 -2.4433 -5.0042 4.1145 H 0 0 0 0 0 0 -2.3619 -3.9198 1.8599 H 0 0 0 0 0 0 -3.1711 -1.6264 0.5080 H 0 0 0 0 0 0 -3.5070 3.2531 5.3458 H 0 0 0 0 0 0 -5.1025 3.4693 5.9187 H 0 0 0 0 0 0 -0.5288 2.7278 2.7475 H 0 0 0 0 0 0 -0.3906 2.4264 4.4796 H 0 0 0 0 0 0 -1.5487 4.9849 3.2416 H 0 0 0 0 0 0 0.0768 4.8328 3.9017 H 0 0 0 0 0 0 -2.1068 6.6397 4.9446 H 0 0 0 0 0 0 -0.4612 6.5095 5.5921 H 0 0 0 0 0 0 -1.8508 6.2091 6.6354 H 0 0 0 0 0 0 -8.2569 -1.6191 0.0539 H 0 0 0 0 0 0 -9.2552 -2.1349 1.4099 H 0 0 0 0 0 0 -10.5966 -0.0122 1.2389 H 0 0 0 0 0 0 -9.6016 0.5061 -0.1225 H 0 0 0 0 0 0 -10.6426 -0.9081 -0.2791 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 3 37 1 0 0 0 3 38 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 12 2 0 0 0 7 8 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 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 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 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 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02056379 > 6_R_14_16_5_7 > 21.6457 > 5.57946e-05 > 1 > 6_R_14_16_5_7 > 6_R_14_16_5_7 > ZINC02056379-497 $$$$ ZINC02056380 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.3658 1.1069 5.2801 C 0 0 0 0 0 0 -2.9401 0.5440 5.2625 C 0 0 0 0 0 0 -1.8891 1.5893 5.6682 C 0 0 0 0 0 0 -0.4723 1.0252 5.6312 C 0 0 0 0 0 0 0.4901 1.2337 4.6967 C 0 0 0 0 0 0 1.9038 0.6248 4.8272 C 0 0 2 0 0 0 2.9517 1.7270 4.9202 C 0 0 0 0 0 0 3.1004 2.7051 5.9209 C 0 0 0 0 0 0 4.1653 3.6262 5.7965 C 0 0 0 0 0 0 5.0547 3.5595 4.6951 C 0 0 0 0 0 0 4.8948 2.5711 3.6979 C 0 0 0 0 0 0 3.8271 1.6709 3.8424 C 0 0 0 0 0 0 3.4645 0.6099 3.0148 N 0 0 0 0 0 0 2.4024 -0.0350 3.5092 C 0 0 0 0 0 0 1.8907 -1.0353 3.0106 O 0 0 0 0 0 0 1.9620 -0.3193 6.0567 C 0 0 0 0 0 0 0.9081 -0.4367 6.9087 C 0 0 0 0 0 0 -0.2413 0.2902 6.7638 O 0 0 0 0 0 0 0.8215 -1.2610 8.0162 N 0 0 0 0 0 0 3.1407 -1.2444 6.2117 C 0 0 0 0 0 0 3.0696 -2.3758 6.7036 O 0 0 0 0 0 0 4.2936 -0.7391 5.7366 O 0 0 0 0 0 0 5.4528 -1.5532 5.6227 C 0 0 0 0 0 0 5.3751 -2.4391 4.3676 C 0 0 0 0 0 0 5.5433 -1.6360 3.2078 O 0 0 0 0 0 0 5.3176 -2.3633 2.0122 C 0 0 0 0 0 0 0.1804 1.9601 3.4277 C 0 0 0 0 0 0 0.9108 2.8143 2.9237 O 0 0 0 0 0 0 -0.9834 1.5720 2.8764 O 0 0 0 0 0 0 -1.4131 2.1527 1.6587 C 0 0 0 0 0 0 -2.7883 1.5848 1.2993 C 0 0 0 0 0 0 -4.4686 1.9419 4.5866 H 0 0 0 0 0 0 -5.0883 0.3437 4.9897 H 0 0 0 0 0 0 -4.6384 1.4607 6.2748 H 0 0 0 0 0 0 -2.7187 0.1599 4.2662 H 0 0 0 0 0 0 -2.8801 -0.3120 5.9361 H 0 0 0 0 0 0 -2.0875 1.9210 6.6882 H 0 0 0 0 0 0 -1.9746 2.4857 5.0542 H 0 0 0 0 0 0 2.4208 2.7491 6.7598 H 0 0 0 0 0 0 4.3022 4.3888 6.5496 H 0 0 0 0 0 0 5.8632 4.2713 4.6165 H 0 0 0 0 0 0 5.5707 2.5127 2.8576 H 0 0 0 0 0 0 3.9963 0.3167 2.2119 H 0 0 0 0 0 0 -0.0813 -1.4325 8.4339 H 0 0 0 0 0 0 1.4722 -2.0381 8.0759 H 0 0 0 0 0 0 6.3325 -0.9118 5.5710 H 0 0 0 0 0 0 5.5675 -2.1683 6.5164 H 0 0 0 0 0 0 6.1708 -3.1844 4.3992 H 0 0 0 0 0 0 4.4292 -2.9827 4.3358 H 0 0 0 0 0 0 5.4806 -1.7144 1.1518 H 0 0 0 0 0 0 5.9985 -3.2114 1.9284 H 0 0 0 0 0 0 4.2911 -2.7304 1.9636 H 0 0 0 0 0 0 -0.6926 1.9324 0.8697 H 0 0 0 0 0 0 -1.4689 3.2374 1.7620 H 0 0 0 0 0 0 -3.5190 1.8087 2.0768 H 0 0 0 0 0 0 -2.7446 0.5019 1.1814 H 0 0 0 0 0 0 -3.1517 2.0101 0.3640 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 3 37 1 0 0 0 3 38 1 0 0 0 4 18 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 12 2 0 0 0 7 8 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 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 16 17 2 0 0 0 16 20 1 0 0 0 17 18 1 0 0 0 17 19 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 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 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02056380 > 6_S_14_16_5_7 > 19.5364 > 8.88007e-05 > 1 > 6_S_14_16_5_7 > 6_S_14_16_5_7 > ZINC02056380-498 $$$$ ZINC02092572 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.9228 -4.8853 -1.2729 C 0 0 0 0 0 0 -0.6900 -4.1528 -0.7830 C 0 0 0 0 0 0 0.4695 -4.8649 -0.4339 C 0 0 0 0 0 0 1.6171 -4.1869 0.0196 C 0 0 0 0 0 0 1.6240 -2.7720 0.1415 C 0 0 0 0 0 0 2.9029 -2.1731 0.6128 C 0 0 0 0 0 0 3.9477 -2.9756 0.8963 C 0 0 0 0 0 0 3.8954 -4.4442 0.7625 C 0 0 0 0 0 0 4.8587 -5.1590 1.0265 O 0 0 0 0 0 0 2.7154 -4.9593 0.3273 O 0 0 0 0 0 0 3.0549 -0.6685 0.7833 C 0 0 0 0 0 0 0.4361 -2.0533 -0.1907 C 0 0 0 0 0 0 -0.6982 -2.7525 -0.6650 C 0 0 0 0 0 0 0.3663 -0.6818 -0.1257 O 0 0 0 0 0 0 -0.4341 -0.0829 0.7822 C 0 0 0 0 0 0 -1.1409 -0.6533 1.6146 O 0 0 0 0 0 0 -0.3681 1.4410 0.6801 C 0 0 0 0 0 0 -1.2250 2.1650 1.7324 C 0 0 0 0 0 0 -1.1269 3.6901 1.6042 C 0 0 0 0 0 0 -1.9443 4.3458 2.6119 N 0 0 0 0 0 0 -2.0376 5.7168 2.7192 C 0 0 0 0 0 0 -1.4639 6.5345 2.0033 O 0 0 0 0 0 0 -2.8682 6.0001 3.7471 O 0 0 0 0 0 0 -3.2130 7.3273 4.1678 C 0 0 0 0 0 0 -3.9657 8.0978 3.0622 C 0 0 0 0 0 0 -4.1682 7.1047 5.3531 C 0 0 0 0 0 0 -1.9770 8.1060 4.6663 C 0 0 0 0 0 0 -2.6079 -5.0647 -0.4438 H 0 0 0 0 0 0 -2.4465 -4.3010 -2.0302 H 0 0 0 0 0 0 -1.6596 -5.8472 -1.7142 H 0 0 0 0 0 0 0.4895 -5.9425 -0.5156 H 0 0 0 0 0 0 4.8829 -2.5600 1.2405 H 0 0 0 0 0 0 2.3636 -0.2945 1.5381 H 0 0 0 0 0 0 4.0605 -0.4030 1.1112 H 0 0 0 0 0 0 2.8760 -0.1508 -0.1594 H 0 0 0 0 0 0 -1.5898 -2.2020 -0.9296 H 0 0 0 0 0 0 0.6744 1.7433 0.7792 H 0 0 0 0 0 0 -0.6876 1.7290 -0.3213 H 0 0 0 0 0 0 -2.2662 1.8541 1.6291 H 0 0 0 0 0 0 -0.9076 1.8595 2.7311 H 0 0 0 0 0 0 -0.0911 4.0161 1.7171 H 0 0 0 0 0 0 -1.4550 4.0111 0.6136 H 0 0 0 0 0 0 -2.4783 3.8097 3.2775 H 0 0 0 0 0 0 -4.8238 7.5320 2.6985 H 0 0 0 0 0 0 -4.3343 9.0553 3.4310 H 0 0 0 0 0 0 -3.3272 8.3131 2.2052 H 0 0 0 0 0 0 -3.6828 6.5462 6.1544 H 0 0 0 0 0 0 -4.5108 8.0509 5.7731 H 0 0 0 0 0 0 -5.0512 6.5406 5.0507 H 0 0 0 0 0 0 -1.2756 8.3215 3.8601 H 0 0 0 0 0 0 -2.2641 9.0638 5.1008 H 0 0 0 0 0 0 -1.4371 7.5459 5.4303 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 13 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 12 2 0 0 0 6 7 2 0 0 0 6 11 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 11 33 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 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 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 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 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 44 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 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC02092572 > 3.86871 > 9.97076e-05 > 1 > ZINC02092572-499 $$$$ ZINC02092722 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.2107 -3.0149 1.4121 C 0 0 0 0 0 0 1.3950 -2.3184 0.0733 C 0 0 0 0 0 0 1.7073 -3.0060 -1.0410 C 0 0 0 0 0 0 1.8910 -2.3505 -2.3542 C 0 0 0 0 0 0 2.1780 -2.9855 -3.3658 O 0 0 0 0 0 0 1.7245 -0.9947 -2.3777 O 0 0 0 0 0 0 1.4049 -0.2448 -1.2634 C 0 0 0 0 0 0 1.2258 -0.8583 -0.0012 C 0 0 0 0 0 0 0.8990 -0.0671 1.1210 C 0 0 0 0 0 0 0.7425 1.3233 0.9845 C 0 0 0 0 0 0 0.9004 1.9407 -0.2741 C 0 0 0 0 0 0 1.2549 1.1571 -1.3987 C 0 0 0 0 0 0 1.4529 1.8145 -2.7578 C 0 0 0 0 0 0 0.7658 3.3034 -0.3914 O 0 0 0 0 0 0 -0.4557 3.8696 -0.3094 C 0 0 0 0 0 0 -1.5200 3.2753 -0.1294 O 0 0 0 0 0 0 -0.3911 5.3887 -0.4708 C 0 0 0 0 0 0 -1.7670 6.0731 -0.4016 C 0 0 0 0 0 0 -1.6626 7.5941 -0.5687 C 0 0 0 0 0 0 -2.9771 8.2115 -0.5007 N 0 0 0 0 0 0 -3.1682 9.5719 -0.6127 C 0 0 0 0 0 0 -2.2854 10.4108 -0.7772 O 0 0 0 0 0 0 -4.4933 9.8176 -0.5098 O 0 0 0 0 0 0 -5.0829 11.1233 -0.5795 C 0 0 0 0 0 0 -4.8458 11.7827 -1.9549 C 0 0 0 0 0 0 -6.5892 10.8602 -0.4105 C 0 0 0 0 0 0 -4.6044 12.0269 0.5770 C 0 0 0 0 0 0 0.2017 -2.8523 1.7925 H 0 0 0 0 0 0 1.3635 -4.0912 1.3252 H 0 0 0 0 0 0 1.9255 -2.6357 2.1431 H 0 0 0 0 0 0 1.8356 -4.0774 -1.0104 H 0 0 0 0 0 0 0.7604 -0.5119 2.0947 H 0 0 0 0 0 0 0.4878 1.9192 1.8490 H 0 0 0 0 0 0 0.5184 1.7961 -3.3185 H 0 0 0 0 0 0 1.7759 2.8509 -2.6636 H 0 0 0 0 0 0 2.2129 1.2973 -3.3438 H 0 0 0 0 0 0 0.2608 5.7859 0.3072 H 0 0 0 0 0 0 0.0852 5.6089 -1.4261 H 0 0 0 0 0 0 -2.4156 5.6623 -1.1774 H 0 0 0 0 0 0 -2.2404 5.8405 0.5539 H 0 0 0 0 0 0 -1.0267 8.0200 0.2100 H 0 0 0 0 0 0 -1.2011 7.8415 -1.5266 H 0 0 0 0 0 0 -3.8066 7.6545 -0.3690 H 0 0 0 0 0 0 -5.1644 11.1297 -2.7678 H 0 0 0 0 0 0 -5.4014 12.7164 -2.0448 H 0 0 0 0 0 0 -3.7950 12.0224 -2.1190 H 0 0 0 0 0 0 -6.8030 10.3769 0.5436 H 0 0 0 0 0 0 -7.1629 11.7869 -0.4452 H 0 0 0 0 0 0 -6.9691 10.2089 -1.1986 H 0 0 0 0 0 0 -3.5460 12.2743 0.4930 H 0 0 0 0 0 0 -5.1502 12.9706 0.5909 H 0 0 0 0 0 0 -4.7534 11.5455 1.5439 H 0 0 0 0 0 0 1 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 7 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 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 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 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 19 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 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 44 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 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC02092722 > -5.79936 > 6.78355e-05 > 1 > ZINC02092722-500 $$$$ ZINC02093247 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 0.7150 6.5418 -1.2133 C 0 0 0 0 0 0 0.2061 5.8320 0.0308 C 0 0 0 0 0 0 -0.1148 6.5098 1.1495 C 0 0 0 0 0 0 -0.6128 5.8402 2.3728 C 0 0 0 0 0 0 -0.8975 6.4685 3.3891 O 0 0 0 0 0 0 -0.7350 4.4796 2.3069 O 0 0 0 0 0 0 -0.4201 3.7476 1.1822 C 0 0 0 0 0 0 0.0606 4.3682 0.0067 C 0 0 0 0 0 0 0.3791 3.5766 -1.1196 C 0 0 0 0 0 0 0.2141 2.1789 -1.0741 C 0 0 0 0 0 0 -0.2804 1.5581 0.0898 C 0 0 0 0 0 0 -0.5832 2.3484 1.2206 C 0 0 0 0 0 0 -0.4066 0.1904 0.1160 O 0 0 0 0 0 0 -1.6233 -0.3787 0.2486 C 0 0 0 0 0 0 -2.6971 0.2195 0.3339 O 0 0 0 0 0 0 -1.5384 -1.9060 0.2809 C 0 0 0 0 0 0 -2.9042 -2.5974 0.4445 C 0 0 0 0 0 0 -2.7850 -4.1285 0.4732 C 0 0 0 0 0 0 -4.1450 -4.8208 0.6380 C 0 0 0 0 0 0 -4.0211 -6.3505 0.6639 C 0 0 0 0 0 0 -5.3262 -6.9724 0.8224 N 0 0 0 0 0 0 -5.5008 -8.3390 0.8637 C 0 0 0 0 0 0 -4.6105 -9.1813 0.7742 O 0 0 0 0 0 0 -6.8205 -8.5867 1.0196 O 0 0 0 0 0 0 -7.3935 -9.8988 1.1068 C 0 0 0 0 0 0 -6.8810 -10.6630 2.3461 C 0 0 0 0 0 0 -8.8998 -9.6357 1.2763 C 0 0 0 0 0 0 -7.1737 -10.7038 -0.1918 C 0 0 0 0 0 0 1.7130 6.1887 -1.4750 H 0 0 0 0 0 0 0.0479 6.3613 -2.0569 H 0 0 0 0 0 0 0.7733 7.6200 -1.0604 H 0 0 0 0 0 0 -0.0168 7.5842 1.1900 H 0 0 0 0 0 0 0.7521 4.0273 -2.0268 H 0 0 0 0 0 0 0.4632 1.5804 -1.9385 H 0 0 0 0 0 0 -0.9513 1.8816 2.1225 H 0 0 0 0 0 0 -1.0621 -2.2383 -0.6414 H 0 0 0 0 0 0 -0.8776 -2.1914 1.0994 H 0 0 0 0 0 0 -3.3794 -2.2512 1.3640 H 0 0 0 0 0 0 -3.5638 -2.2982 -0.3719 H 0 0 0 0 0 0 -2.3122 -4.4741 -0.4473 H 0 0 0 0 0 0 -2.1257 -4.4272 1.2895 H 0 0 0 0 0 0 -4.6158 -4.4766 1.5602 H 0 0 0 0 0 0 -4.8039 -4.5215 -0.1786 H 0 0 0 0 0 0 -3.5629 -6.7107 -0.2592 H 0 0 0 0 0 0 -3.3733 -6.6662 1.4840 H 0 0 0 0 0 0 -6.1602 -6.4141 0.9105 H 0 0 0 0 0 0 -7.0179 -10.0791 3.2567 H 0 0 0 0 0 0 -7.4135 -11.6055 2.4755 H 0 0 0 0 0 0 -5.8211 -10.9062 2.2685 H 0 0 0 0 0 0 -9.3034 -9.0802 0.4290 H 0 0 0 0 0 0 -9.4614 -10.5670 1.3561 H 0 0 0 0 0 0 -9.1019 -9.0521 2.1753 H 0 0 0 0 0 0 -6.1231 -10.9483 -0.3497 H 0 0 0 0 0 0 -7.7183 -11.6480 -0.1665 H 0 0 0 0 0 0 -7.5164 -10.1486 -1.0653 H 0 0 0 0 0 0 1 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 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 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 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 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 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 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 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC02093247 > -0.135473 > 0.000103678 > 1 > ZINC02093247-501 $$$$ ZINC02094509 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 5.4086 10.2982 1.0984 C 0 0 0 0 0 0 5.7721 9.5547 -0.2046 C 0 0 0 0 0 0 7.2976 9.3620 -0.2545 C 0 0 0 0 0 0 5.3309 10.3448 -1.4550 C 0 0 0 0 0 0 5.2537 8.2174 -0.2132 O 0 0 0 0 0 0 3.9381 7.9085 -0.1785 C 0 0 0 0 0 0 3.0063 8.7085 -0.1360 O 0 0 0 0 0 0 3.8226 6.5351 -0.1993 N 0 0 0 0 0 0 2.5384 5.8532 -0.1704 C 0 0 0 0 0 0 2.7276 4.3308 -0.2207 C 0 0 0 0 0 0 1.3915 3.5759 -0.1905 C 0 0 0 0 0 0 1.5758 2.0519 -0.2430 C 0 0 0 0 0 0 0.2341 1.2976 -0.2105 C 0 0 0 0 0 0 0.3838 -0.2242 -0.2618 C 0 0 0 0 0 0 1.4850 -0.7718 -0.3355 O 0 0 0 0 0 0 -0.8117 -0.8492 -0.2195 O 0 0 0 0 0 0 -0.8761 -2.2213 -0.2328 C 0 0 0 0 0 0 -1.4942 -2.8679 -1.3232 C 0 0 0 0 0 0 -1.5997 -4.2721 -1.3508 C 0 0 0 0 0 0 -1.0952 -5.0316 -0.2773 C 0 0 0 0 0 0 -1.1726 -6.4868 -0.2447 C 0 0 0 0 0 0 -0.6861 -7.1776 0.8005 C 0 0 0 0 0 0 -0.0562 -6.4963 1.9563 C 0 0 0 0 0 0 0.3860 -7.1205 2.9170 O 0 0 0 0 0 0 0.0018 -5.1250 1.8920 O 0 0 0 0 0 0 -0.4896 -4.3965 0.8276 C 0 0 0 0 0 0 -0.3873 -2.9914 0.8476 C 0 0 0 0 0 0 5.7019 9.7240 1.9777 H 0 0 0 0 0 0 5.9102 11.2646 1.1533 H 0 0 0 0 0 0 4.3385 10.4919 1.1750 H 0 0 0 0 0 0 7.6003 8.8231 -1.1531 H 0 0 0 0 0 0 7.8213 10.3184 -0.2529 H 0 0 0 0 0 0 7.6537 8.7910 0.6039 H 0 0 0 0 0 0 4.2583 10.5401 -1.4592 H 0 0 0 0 0 0 5.8293 11.3132 -1.5049 H 0 0 0 0 0 0 5.5696 9.8034 -2.3708 H 0 0 0 0 0 0 4.6854 6.0162 -0.2340 H 0 0 0 0 0 0 1.9355 6.1897 -1.0161 H 0 0 0 0 0 0 2.0019 6.1404 0.7359 H 0 0 0 0 0 0 3.3420 4.0108 0.6223 H 0 0 0 0 0 0 3.2747 4.0604 -1.1252 H 0 0 0 0 0 0 0.7751 3.8973 -1.0314 H 0 0 0 0 0 0 0.8440 3.8456 0.7139 H 0 0 0 0 0 0 2.1944 1.7301 0.5966 H 0 0 0 0 0 0 2.1235 1.7818 -1.1475 H 0 0 0 0 0 0 -0.3854 1.6056 -1.0527 H 0 0 0 0 0 0 -0.3139 1.5538 0.6962 H 0 0 0 0 0 0 -1.8841 -2.2837 -2.1442 H 0 0 0 0 0 0 -2.0676 -4.7591 -2.1938 H 0 0 0 0 0 0 -1.6279 -6.9977 -1.0800 H 0 0 0 0 0 0 -0.7416 -8.2556 0.8258 H 0 0 0 0 0 0 0.0763 -2.5044 1.6930 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 4 36 1 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 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 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 17 27 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 26 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 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 27 52 1 0 0 0 M END > ZINC02094509 > -2.04699 > 8.55004e-05 > 1 > ZINC02094509-502 $$$$ ZINC02096079 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -0.3492 7.5045 -3.3916 C 0 0 0 0 0 0 -0.7499 6.7125 -2.1419 C 0 0 0 0 0 0 0.4046 6.5827 -1.1341 C 0 0 0 0 0 0 0.0104 5.7966 0.1104 C 0 0 0 0 0 0 -0.2527 6.4232 1.2735 C 0 0 0 0 0 0 -0.6512 5.6990 2.5008 C 0 0 0 0 0 0 -0.8824 6.2838 3.5558 O 0 0 0 0 0 0 -0.7483 4.3405 2.3926 O 0 0 0 0 0 0 -0.4790 3.6553 1.2277 C 0 0 0 0 0 0 -0.0869 4.3266 0.0465 C 0 0 0 0 0 0 0.2024 3.5737 -1.1147 C 0 0 0 0 0 0 0.0867 2.1706 -1.1013 C 0 0 0 0 0 0 -0.3259 1.5018 0.0675 C 0 0 0 0 0 0 -0.5930 2.2508 1.2344 C 0 0 0 0 0 0 -0.4055 0.1304 0.0609 O 0 0 0 0 0 0 -1.5940 -0.4832 0.2404 C 0 0 0 0 0 0 -2.6808 0.0750 0.3998 O 0 0 0 0 0 0 -1.4581 -2.0061 0.2227 C 0 0 0 0 0 0 -2.7906 -2.7444 0.4367 C 0 0 0 0 0 0 -2.6155 -4.2679 0.4115 C 0 0 0 0 0 0 -3.8899 -4.9366 0.6177 N 0 0 0 0 0 0 -4.0192 -6.3089 0.6243 C 0 0 0 0 0 0 -3.1083 -7.1175 0.4611 O 0 0 0 0 0 0 -5.3199 -6.6051 0.8412 O 0 0 0 0 0 0 -5.8457 -7.9374 0.9166 C 0 0 0 0 0 0 -5.2436 -8.7211 2.1023 C 0 0 0 0 0 0 -7.3483 -7.7297 1.1733 C 0 0 0 0 0 0 -5.6704 -8.6952 -0.4167 C 0 0 0 0 0 0 -0.0332 8.5161 -3.1349 H 0 0 0 0 0 0 0.4723 7.0204 -3.9205 H 0 0 0 0 0 0 -1.1868 7.5862 -4.0851 H 0 0 0 0 0 0 -1.1060 5.7274 -2.4440 H 0 0 0 0 0 0 -1.5975 7.2042 -1.6620 H 0 0 0 0 0 0 0.7012 7.5882 -0.8314 H 0 0 0 0 0 0 1.2930 6.1422 -1.5880 H 0 0 0 0 0 0 -0.1890 7.4985 1.3450 H 0 0 0 0 0 0 0.5154 4.0566 -2.0276 H 0 0 0 0 0 0 0.3114 1.6049 -1.9939 H 0 0 0 0 0 0 -0.8943 1.7473 2.1414 H 0 0 0 0 0 0 -1.0219 -2.2975 -0.7327 H 0 0 0 0 0 0 -0.7465 -2.2932 0.9968 H 0 0 0 0 0 0 -3.2244 -2.4405 1.3911 H 0 0 0 0 0 0 -3.5003 -2.4439 -0.3363 H 0 0 0 0 0 0 -2.1946 -4.5870 -0.5440 H 0 0 0 0 0 0 -1.9168 -4.5843 1.1883 H 0 0 0 0 0 0 -4.7354 -4.4089 0.7674 H 0 0 0 0 0 0 -5.3501 -8.1698 3.0370 H 0 0 0 0 0 0 -5.7384 -9.6843 2.2294 H 0 0 0 0 0 0 -4.1823 -8.9265 1.9614 H 0 0 0 0 0 0 -7.8140 -7.1626 0.3665 H 0 0 0 0 0 0 -7.8752 -8.6811 1.2528 H 0 0 0 0 0 0 -7.5203 -7.1804 2.0997 H 0 0 0 0 0 0 -4.6226 -8.8997 -0.6373 H 0 0 0 0 0 0 -6.1827 -9.6573 -0.3929 H 0 0 0 0 0 0 -6.0769 -8.1257 -1.2529 H 0 0 0 0 0 0 1 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 36 1 0 0 0 6 7 2 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 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 14 39 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 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 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 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 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC02096079 > -4.70928 > 5.89583e-05 > 1 > ZINC02096079-503 $$$$ ZINC02096366 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -6.5550 -6.2470 0.2368 C 0 0 0 0 0 0 -7.2443 -4.8789 0.1952 C 0 0 0 0 0 0 -6.2590 -3.8034 0.2070 N 0 0 0 0 0 0 -6.5749 -2.4983 0.1776 C 0 0 0 0 0 0 -7.7517 -2.1388 0.1378 O 0 0 0 0 0 0 -5.4402 -1.5500 0.1950 C 0 0 0 0 0 0 -4.1658 -1.9976 0.2443 C 0 0 0 0 0 0 -3.0599 -1.0632 0.2411 C 0 0 0 0 0 0 -3.2784 0.2620 0.2144 C 0 0 0 0 0 0 -2.2334 1.1814 0.1812 N 0 0 0 0 0 0 -0.9970 0.7811 0.1798 C 0 0 0 0 0 0 0.1480 1.6901 0.1402 C 0 0 0 0 0 0 1.4118 1.2191 0.1448 C 0 0 0 0 0 0 1.6842 -0.1960 0.1883 C 0 0 0 0 0 0 0.6534 -1.0537 0.2227 C 0 0 0 0 0 0 -0.6940 -0.6200 0.2187 N 0 0 0 0 0 0 -1.6829 -1.5698 0.2495 C 0 0 0 0 0 0 -1.4523 -2.7811 0.2815 O 0 0 0 0 0 0 -0.1530 3.1806 0.0950 C 0 0 0 0 0 0 -4.5941 0.7553 0.1873 N 0 0 0 0 0 0 -5.6522 -0.1209 0.1521 C 0 0 0 0 0 0 -7.6636 -0.3271 0.0727 H 0 0 0 0 0 0 -4.8345 2.2248 0.2100 C 0 0 0 0 0 0 -5.0150 2.7914 -1.2066 C 0 0 0 0 0 0 -5.2388 4.3060 -1.2171 C 0 0 0 0 0 0 -5.4706 4.6760 -2.5638 O 0 0 0 0 0 0 -5.6788 6.0666 -2.7750 C 0 0 0 0 0 0 -4.3330 6.8042 -2.8301 C 0 0 0 0 0 0 -6.4443 6.2014 -4.0943 C 0 0 0 0 0 0 -5.9558 -6.3678 1.1401 H 0 0 0 0 0 0 -7.2943 -7.0492 0.2277 H 0 0 0 0 0 0 -5.9043 -6.3955 -0.6258 H 0 0 0 0 0 0 -7.9138 -4.7736 1.0512 H 0 0 0 0 0 0 -7.8626 -4.8012 -0.7014 H 0 0 0 0 0 0 -5.2907 -4.0820 0.2372 H 0 0 0 0 0 0 -3.9250 -3.0512 0.2787 H 0 0 0 0 0 0 2.2441 1.9088 0.1152 H 0 0 0 0 0 0 2.7037 -0.5596 0.1926 H 0 0 0 0 0 0 0.8160 -2.1238 0.2559 H 0 0 0 0 0 0 0.7644 3.7691 0.0552 H 0 0 0 0 0 0 -0.7449 3.4280 -0.7871 H 0 0 0 0 0 0 -0.7079 3.4885 0.9819 H 0 0 0 0 0 0 -5.7052 2.4486 0.8252 H 0 0 0 0 0 0 -4.0186 2.7481 0.7092 H 0 0 0 0 0 0 -4.1324 2.5663 -1.8079 H 0 0 0 0 0 0 -5.8525 2.3051 -1.7074 H 0 0 0 0 0 0 -6.1012 4.5722 -0.6038 H 0 0 0 0 0 0 -4.3667 4.8191 -0.8106 H 0 0 0 0 0 0 -6.2977 6.4833 -1.9781 H 0 0 0 0 0 0 -3.8012 6.7578 -1.8808 H 0 0 0 0 0 0 -3.6840 6.3816 -3.5977 H 0 0 0 0 0 0 -4.4776 7.8593 -3.0651 H 0 0 0 0 0 0 -7.3980 5.6754 -4.0485 H 0 0 0 0 0 0 -6.6551 7.2464 -4.3238 H 0 0 0 0 0 0 -5.8759 5.7853 -4.9266 H 0 0 0 0 0 0 -6.9115 0.3745 0.0809 N 0 3 0 0 0 0 -7.1517 1.3497 -0.0168 H 0 0 0 0 0 0 1 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 4 5 2 0 0 0 4 6 1 0 0 0 6 21 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 17 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 11 16 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 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 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 56 2 0 0 0 22 56 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 24 45 1 0 0 0 24 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 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02096366 > 63.5367 > 5.02076e-05 > 1 > ZINC02096366-504 $$$$ ZINC02099283 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.7918 -1.0726 2.5935 C 0 0 0 0 0 0 3.2532 -1.3010 4.0066 C 0 0 0 0 0 0 4.1216 -1.4924 5.1299 C 0 0 0 0 0 0 3.5685 -1.7032 6.4318 C 0 0 0 0 0 0 1.3839 -1.5399 5.5500 C 0 0 0 0 0 0 1.8527 -1.3290 4.2532 C 0 0 0 0 0 0 0.6474 -1.1509 3.4071 C 0 0 0 0 0 0 0.6156 -0.8717 2.0821 C 0 0 0 0 0 0 -0.5608 -0.5305 1.2733 C 0 0 0 0 0 0 -0.9520 -1.3858 0.2250 C 0 0 0 0 0 0 -2.0775 -1.0734 -0.5579 C 0 0 0 0 0 0 -2.8146 0.0977 -0.3014 C 0 0 0 0 0 0 -2.4190 0.9838 0.7311 C 0 0 0 0 0 0 -1.2689 0.6762 1.4939 C 0 0 0 0 0 0 -0.8681 1.5341 2.4908 O 0 0 0 0 0 0 0.1927 2.4152 2.1389 C 0 0 0 0 0 0 0.9261 2.7680 3.4369 C 0 0 0 0 0 0 -0.3568 3.6648 1.4381 C 0 0 0 0 0 0 -3.0924 2.1454 1.0454 O 0 0 0 0 0 0 -4.2533 2.4777 0.2984 C 0 0 0 0 0 0 -0.5064 -1.3196 4.3018 C 0 0 0 0 0 0 -0.0704 -1.5334 5.5557 C 0 0 0 0 0 0 -0.8838 -1.7650 6.7034 C 0 0 0 0 0 0 -1.4553 -1.9690 7.6867 N 0 0 0 0 0 0 -1.9786 -1.3266 3.9169 C 0 0 0 0 0 0 4.3066 -1.8920 7.5451 N 0 0 0 0 0 0 5.5726 -1.4722 4.9669 C 0 0 0 0 0 0 6.7203 -1.4580 4.8490 N 0 0 0 0 0 0 3.4975 -0.0855 2.2349 H 0 0 0 0 0 0 4.8756 -1.1234 2.5008 H 0 0 0 0 0 0 3.3968 -1.8295 1.9152 H 0 0 0 0 0 0 1.5250 -0.7655 1.5222 H 0 0 0 0 0 0 -0.4026 -2.2946 0.0261 H 0 0 0 0 0 0 -2.3846 -1.7377 -1.3533 H 0 0 0 0 0 0 -3.6802 0.2957 -0.9149 H 0 0 0 0 0 0 0.8994 1.9199 1.4706 H 0 0 0 0 0 0 0.2560 3.2646 4.1396 H 0 0 0 0 0 0 1.3133 1.8732 3.9220 H 0 0 0 0 0 0 1.7650 3.4376 3.2456 H 0 0 0 0 0 0 -0.8202 3.4125 0.4844 H 0 0 0 0 0 0 -1.1118 4.1592 2.0502 H 0 0 0 0 0 0 0.4348 4.3855 1.2332 H 0 0 0 0 0 0 -5.0265 1.7152 0.4017 H 0 0 0 0 0 0 -4.6643 3.4154 0.6723 H 0 0 0 0 0 0 -4.0212 2.6186 -0.7580 H 0 0 0 0 0 0 -2.1408 -1.8570 2.9788 H 0 0 0 0 0 0 -2.5915 -1.8241 4.6690 H 0 0 0 0 0 0 -2.3542 -0.3083 3.8123 H 0 0 0 0 0 0 5.3207 -1.8946 7.5223 H 0 0 0 0 0 0 3.9070 -2.0389 8.4618 H 0 0 0 0 0 0 2.2252 -1.7198 6.5900 N 0 3 0 0 0 0 1.8065 -1.8695 7.5126 H 0 0 0 0 0 0 1 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 27 1 0 0 0 4 26 1 0 0 0 4 51 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 5 51 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 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 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 36 1 0 0 0 17 37 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 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 3 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC02099283 > 93.9993 > 6.24865e-05 > 1 > ZINC02099283-505 $$$$ ZINC02118242 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.3114 4.0357 7.6608 C 0 0 0 0 0 0 -4.0098 2.6776 7.4188 C 0 0 0 0 0 0 -2.9588 1.5656 7.1956 C 0 0 0 0 0 0 -2.2951 1.6672 5.8323 C 0 0 0 0 0 0 -2.8243 2.2881 4.7587 C 0 0 0 0 0 0 -2.0739 2.4068 3.4387 C 0 0 2 0 0 0 -2.7533 2.0397 2.6675 H 0 0 0 0 0 0 -0.8422 1.4879 3.4479 C 0 0 0 0 0 0 -0.4087 0.9027 4.5998 C 0 0 0 0 0 0 -1.0618 1.0665 5.7980 O 0 0 0 0 0 0 0.6960 0.0862 4.7477 N 0 0 0 0 0 0 -0.1331 1.2878 2.1401 C 0 0 0 0 0 0 0.9690 0.7422 2.0242 O 0 0 0 0 0 0 -0.8259 1.7741 1.0894 O 0 0 0 0 0 0 -0.2017 1.9302 -0.1764 C 0 0 0 0 0 0 0.2975 3.3741 -0.3301 C 0 0 0 0 0 0 1.4679 3.5644 0.4487 O 0 0 0 0 0 0 1.9160 4.9081 0.4408 C 0 0 0 0 0 0 -1.7074 3.8618 3.1371 C 0 0 0 0 0 0 -0.6750 4.5038 3.8540 C 0 0 0 0 0 0 -0.3315 5.8387 3.5664 C 0 0 0 0 0 0 -1.0182 6.5566 2.5579 C 0 0 0 0 0 0 -2.0576 5.9111 1.8510 C 0 0 0 0 0 0 -2.4001 4.5759 2.1383 C 0 0 0 0 0 0 -0.6732 7.9674 2.2199 C 0 0 0 0 0 0 -1.2280 8.6093 1.3261 O 0 0 0 0 0 0 0.3145 8.4669 2.9851 O 0 0 0 0 0 0 0.7444 9.8004 2.7768 C 0 0 0 0 0 0 -4.1985 2.8426 4.8433 C 0 0 0 0 0 0 -4.7991 3.3208 3.8814 O 0 0 0 0 0 0 -4.9417 2.7468 6.1834 C 0 0 0 0 0 0 -4.8505 2.3400 8.6641 C 0 0 0 0 0 0 -4.0393 4.8336 7.8137 H 0 0 0 0 0 0 -2.6762 4.0028 8.5468 H 0 0 0 0 0 0 -2.6775 4.3359 6.8255 H 0 0 0 0 0 0 -2.1946 1.5908 7.9739 H 0 0 0 0 0 0 -3.4261 0.5815 7.2540 H 0 0 0 0 0 0 1.0490 -0.1703 5.6575 H 0 0 0 0 0 0 1.3411 -0.0158 3.9692 H 0 0 0 0 0 0 -0.9565 1.7305 -0.9367 H 0 0 0 0 0 0 0.6037 1.2135 -0.3427 H 0 0 0 0 0 0 0.5339 3.5675 -1.3771 H 0 0 0 0 0 0 -0.4862 4.0754 -0.0399 H 0 0 0 0 0 0 2.8113 4.9990 1.0557 H 0 0 0 0 0 0 2.1652 5.2361 -0.5691 H 0 0 0 0 0 0 1.1601 5.5791 0.8498 H 0 0 0 0 0 0 -0.1363 3.9714 4.6252 H 0 0 0 0 0 0 0.4681 6.2997 4.1279 H 0 0 0 0 0 0 -2.6021 6.4412 1.0820 H 0 0 0 0 0 0 -3.2035 4.1022 1.5919 H 0 0 0 0 0 0 -0.0758 10.5019 2.9351 H 0 0 0 0 0 0 1.5437 10.0469 3.4754 H 0 0 0 0 0 0 1.1243 9.9322 1.7628 H 0 0 0 0 0 0 -5.6196 3.5966 6.2665 H 0 0 0 0 0 0 -5.5673 1.8553 6.1386 H 0 0 0 0 0 0 -5.3720 1.3886 8.5509 H 0 0 0 0 0 0 -4.2286 2.2660 9.5572 H 0 0 0 0 0 0 -5.6058 3.1038 8.8538 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 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 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 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 15 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 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02118242 > 6_R_8_5_19_7 > 35.0704 > 8.13102e-05 > 1 > 6_R_8_5_19_7 > 6_R_8_5_19_7 > ZINC02118242-506 $$$$ ZINC02118244 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.6098 1.7127 3.3900 C 0 0 0 0 0 0 4.1235 1.9597 1.9531 C 0 0 0 0 0 0 2.9981 2.5677 1.0825 C 0 0 0 0 0 0 1.9651 1.5385 0.6488 C 0 0 0 0 0 0 2.1735 0.2071 0.5833 C 0 0 0 0 0 0 1.0880 -0.7642 0.1417 C 0 0 1 0 0 0 1.0191 -1.5340 0.9129 H 0 0 0 0 0 0 -0.2630 -0.0487 0.0848 C 0 0 0 0 0 0 -0.3578 1.3082 0.1680 C 0 0 0 0 0 0 0.7462 2.1041 0.3638 O 0 0 0 0 0 0 -1.5080 2.0726 0.1077 N 0 0 0 0 0 0 -1.4301 -0.9621 -0.0955 C 0 0 0 0 0 0 -1.4756 -2.0993 0.3771 O 0 0 0 0 0 0 -2.4262 -0.4202 -0.8338 O 0 0 0 0 0 0 -3.4642 -1.2481 -1.3409 C 0 0 0 0 0 0 -3.0843 -1.7641 -2.7379 C 0 0 0 0 0 0 -2.1532 -2.8254 -2.6148 O 0 0 0 0 0 0 -1.6202 -3.2484 -3.8568 C 0 0 0 0 0 0 1.4255 -1.4221 -1.1963 C 0 0 0 0 0 0 1.5829 -0.6375 -2.3588 C 0 0 0 0 0 0 1.8727 -1.2465 -3.5951 C 0 0 0 0 0 0 2.0076 -2.6526 -3.6892 C 0 0 0 0 0 0 1.8518 -3.4311 -2.5201 C 0 0 0 0 0 0 1.5629 -2.8219 -1.2839 C 0 0 0 0 0 0 2.3002 -3.3325 -4.9836 C 0 0 0 0 0 0 2.3855 -4.5554 -5.1089 O 0 0 0 0 0 0 2.4532 -2.4728 -6.0081 O 0 0 0 0 0 0 2.7426 -2.9801 -7.2986 C 0 0 0 0 0 0 3.4804 -0.3477 1.0079 C 0 0 0 0 0 0 3.7008 -1.5507 1.1427 O 0 0 0 0 0 0 4.6142 0.6412 1.3047 C 0 0 0 0 0 0 5.3007 2.9499 2.0274 C 0 0 0 0 0 0 4.3823 1.2631 4.0153 H 0 0 0 0 0 0 3.3071 2.6447 3.8691 H 0 0 0 0 0 0 2.7462 1.0473 3.4158 H 0 0 0 0 0 0 2.5002 3.3853 1.6059 H 0 0 0 0 0 0 3.4163 2.9973 0.1711 H 0 0 0 0 0 0 -2.3742 1.6550 -0.2081 H 0 0 0 0 0 0 -1.4567 3.0795 0.0548 H 0 0 0 0 0 0 -3.7111 -2.0705 -0.6676 H 0 0 0 0 0 0 -4.3598 -0.6322 -1.4196 H 0 0 0 0 0 0 -3.9744 -2.1359 -3.2469 H 0 0 0 0 0 0 -2.6786 -0.9504 -3.3415 H 0 0 0 0 0 0 -2.4063 -3.5934 -4.5294 H 0 0 0 0 0 0 -1.0685 -2.4426 -4.3428 H 0 0 0 0 0 0 -0.9283 -4.0750 -3.6945 H 0 0 0 0 0 0 1.4741 0.4363 -2.3065 H 0 0 0 0 0 0 1.9842 -0.6202 -4.4681 H 0 0 0 0 0 0 1.9482 -4.5069 -2.5657 H 0 0 0 0 0 0 1.4399 -3.4359 -0.4027 H 0 0 0 0 0 0 3.6799 -3.5381 -7.2951 H 0 0 0 0 0 0 1.9460 -3.6403 -7.6442 H 0 0 0 0 0 0 2.8373 -2.1587 -8.0086 H 0 0 0 0 0 0 5.3478 0.1512 1.9454 H 0 0 0 0 0 0 5.1163 0.8507 0.3602 H 0 0 0 0 0 0 5.7120 3.1599 1.0392 H 0 0 0 0 0 0 4.9944 3.9024 2.4620 H 0 0 0 0 0 0 6.1132 2.5570 2.6402 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 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 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 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 15 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 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02118244 > 6_S_8_5_19_7 > 37.2086 > 9.61551e-05 > 1 > 6_S_8_5_19_7 > 6_S_8_5_19_7 > ZINC02118244-507 $$$$ ZINC02118248 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.9101 9.3093 3.4957 C 0 0 0 0 0 0 -2.5335 9.0873 3.7504 O 0 0 0 0 0 0 -1.6990 9.6738 2.7630 C 0 0 0 0 0 0 -0.2423 9.2477 3.0177 C 0 0 0 0 0 0 -0.0784 7.8526 2.7946 O 0 0 0 0 0 0 -0.0343 7.3738 1.5328 C 0 0 0 0 0 0 0.0665 8.0988 0.5403 O 0 0 0 0 0 0 -0.1741 5.8901 1.4566 C 0 0 0 0 0 0 0.2897 5.0282 2.4042 C 0 0 0 0 0 0 0.1408 3.6665 2.2858 O 0 0 0 0 0 0 -0.3692 3.1223 1.1325 C 0 0 0 0 0 0 -0.8703 3.8827 0.1354 C 0 0 0 0 0 0 -0.9484 5.3999 0.2316 C 0 0 1 0 0 0 -0.4447 5.7997 -0.6507 H 0 0 0 0 0 0 -2.3940 5.8994 0.2511 C 0 0 0 0 0 0 -3.2326 5.6118 1.3493 C 0 0 0 0 0 0 -4.5517 6.1027 1.3861 C 0 0 0 0 0 0 -5.0551 6.8902 0.3229 C 0 0 0 0 0 0 -4.2129 7.1656 -0.7781 C 0 0 0 0 0 0 -2.8934 6.6747 -0.8148 C 0 0 0 0 0 0 -6.4423 7.4378 0.3357 C 0 0 0 0 0 0 -6.9120 8.1286 -0.5702 O 0 0 0 0 0 0 -7.1286 7.1090 1.4460 O 0 0 0 0 0 0 -8.4641 7.5580 1.5917 C 0 0 0 0 0 0 -1.3094 3.2383 -1.1270 C 0 0 0 0 0 0 -1.5807 3.8614 -2.1523 O 0 0 0 0 0 0 -1.4126 1.7110 -1.1548 C 0 0 0 0 0 0 -0.2872 1.0613 -0.3328 C 0 0 0 0 0 0 -0.2517 1.6072 1.1037 C 0 0 0 0 0 0 0.9654 5.3495 3.5664 N 0 0 0 0 0 0 -4.1438 10.3746 3.4847 H 0 0 0 0 0 0 -4.2103 8.8761 2.5406 H 0 0 0 0 0 0 -4.5084 8.8408 4.2771 H 0 0 0 0 0 0 -1.7788 10.7597 2.8253 H 0 0 0 0 0 0 -2.0197 9.3874 1.7597 H 0 0 0 0 0 0 0.0357 9.4759 4.0465 H 0 0 0 0 0 0 0.4370 9.8121 2.3772 H 0 0 0 0 0 0 -2.8615 5.0229 2.1761 H 0 0 0 0 0 0 -5.1661 5.8718 2.2441 H 0 0 0 0 0 0 -4.5760 7.7610 -1.6043 H 0 0 0 0 0 0 -2.2638 6.8995 -1.6643 H 0 0 0 0 0 0 -8.5107 8.6478 1.5837 H 0 0 0 0 0 0 -9.0919 7.1770 0.7851 H 0 0 0 0 0 0 -8.8738 7.2058 2.5382 H 0 0 0 0 0 0 -1.3749 1.3692 -2.1894 H 0 0 0 0 0 0 -2.3873 1.4268 -0.7585 H 0 0 0 0 0 0 -0.4077 -0.0222 -0.3192 H 0 0 0 0 0 0 0.6699 1.2566 -0.8196 H 0 0 0 0 0 0 -1.0802 1.1956 1.6815 H 0 0 0 0 0 0 0.6669 1.2996 1.6054 H 0 0 0 0 0 0 1.0932 4.6457 4.2788 H 0 0 0 0 0 0 0.9103 6.3008 3.9098 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 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 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 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 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 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 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02118248 > 13_R_8_12_15_14 > 28.9961 > 7.34131e-05 > 1 > 13_R_8_12_15_14 > 13_R_8_12_15_14 > ZINC02118248-508 $$$$ ZINC02118249 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.3672 3.8113 7.8138 C 0 0 0 0 0 0 -3.8128 4.4569 6.6337 O 0 0 0 0 0 0 -5.1190 4.0538 6.2517 C 0 0 0 0 0 0 -5.4776 4.7038 4.9119 C 0 0 0 0 0 0 -4.7116 4.0802 3.8948 O 0 0 0 0 0 0 -5.1673 4.0123 2.6338 C 0 0 0 0 0 0 -6.2191 4.5520 2.2742 O 0 0 0 0 0 0 -4.2715 3.2091 1.7349 C 0 0 0 0 0 0 -4.4783 3.1347 0.3899 C 0 0 0 0 0 0 -3.6406 2.4353 -0.4458 O 0 0 0 0 0 0 -2.4577 1.9262 0.0285 C 0 0 0 0 0 0 -2.1420 1.9405 1.3407 C 0 0 0 0 0 0 -3.0967 2.4743 2.4001 C 0 0 2 0 0 0 -2.5335 3.2151 2.9710 H 0 0 0 0 0 0 -3.5615 1.3630 3.3435 C 0 0 0 0 0 0 -4.4356 0.3538 2.8870 C 0 0 0 0 0 0 -4.8727 -0.6584 3.7636 C 0 0 0 0 0 0 -4.4403 -0.6787 5.1116 C 0 0 0 0 0 0 -3.5592 0.3313 5.5591 C 0 0 0 0 0 0 -3.1224 1.3430 4.6830 C 0 0 0 0 0 0 -4.8869 -1.7314 6.0690 C 0 0 0 0 0 0 -4.5579 -1.7564 7.2566 O 0 0 0 0 0 0 -5.6905 -2.6517 5.5045 O 0 0 0 0 0 0 -6.1888 -3.7146 6.2972 C 0 0 0 0 0 0 -0.8007 1.4756 1.7744 C 0 0 0 0 0 0 -0.3504 1.6508 2.9058 O 0 0 0 0 0 0 0.0760 0.7553 0.7466 C 0 0 0 0 0 0 -0.0840 1.3736 -0.6519 C 0 0 0 0 0 0 -1.5584 1.4132 -1.0844 C 0 0 0 0 0 0 -5.5030 3.7263 -0.3238 N 0 0 0 0 0 0 -2.3649 4.1584 8.0650 H 0 0 0 0 0 0 -4.0218 4.0330 8.6578 H 0 0 0 0 0 0 -3.3228 2.7297 7.6797 H 0 0 0 0 0 0 -5.8300 4.3726 7.0151 H 0 0 0 0 0 0 -5.1901 2.9675 6.1731 H 0 0 0 0 0 0 -5.2840 5.7765 4.9286 H 0 0 0 0 0 0 -6.5438 4.5638 4.7274 H 0 0 0 0 0 0 -4.7788 0.3558 1.8621 H 0 0 0 0 0 0 -5.5451 -1.4155 3.3869 H 0 0 0 0 0 0 -3.2102 0.3338 6.5822 H 0 0 0 0 0 0 -2.4489 2.1081 5.0445 H 0 0 0 0 0 0 -6.7884 -3.3338 7.1250 H 0 0 0 0 0 0 -6.8180 -4.3667 5.6917 H 0 0 0 0 0 0 -5.3715 -4.3110 6.7049 H 0 0 0 0 0 0 -0.2071 -0.2971 0.7331 H 0 0 0 0 0 0 1.1167 0.8035 1.0679 H 0 0 0 0 0 0 0.3197 2.3876 -0.6432 H 0 0 0 0 0 0 0.5055 0.8162 -1.3803 H 0 0 0 0 0 0 -1.6786 2.0364 -1.9716 H 0 0 0 0 0 0 -1.8968 0.4119 -1.3537 H 0 0 0 0 0 0 -6.2277 4.2477 0.1602 H 0 0 0 0 0 0 -5.6226 3.5930 -1.3169 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 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 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 1 0 0 0 11 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 25 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 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 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 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02118249 > 13_S_8_12_15_14 > 29.6281 > 5.49109e-05 > 1 > 13_S_8_12_15_14 > 13_S_8_12_15_14 > ZINC02118249-509 $$$$ ZINC02127108 3D Structure written by MMmdl. 66 69 0 0 1 0 999 V2000 -0.4512 1.1744 1.8749 C 0 0 0 0 0 0 0.2738 0.7439 0.5591 C 0 0 1 0 0 0 -0.4417 1.4239 -0.6559 C 0 0 0 0 0 0 0.2864 2.6714 -1.2361 C 0 0 2 0 0 0 1.0865 2.3526 -1.9068 H 0 0 0 0 0 0 0.9116 3.5397 -0.0973 C 0 0 1 0 0 0 0.1043 3.6853 0.6175 H 0 0 0 0 0 0 2.0384 2.6961 0.5896 C 0 0 2 0 0 0 2.9304 2.7713 -0.0304 H 0 0 0 0 0 0 1.7511 1.1698 0.5777 C 0 0 1 0 0 0 2.1590 0.8569 -0.3858 H 0 0 0 0 0 0 2.4368 0.2362 1.5821 C 0 0 0 0 0 0 1.6059 -1.0633 1.5319 C 0 0 0 0 0 0 0.4279 -0.8260 0.5393 C 0 0 2 0 0 0 0.7522 -1.4358 -0.8604 C 0 0 0 0 0 0 1.9128 -1.5905 -1.2431 O 0 0 0 0 0 0 -0.4197 -1.8921 -1.7377 C 0 0 0 0 0 0 -0.2015 -1.3880 -3.4771 S 0 0 0 0 0 0 -1.8135 -1.7689 -4.2314 C 0 0 0 0 0 0 -2.8954 -0.8382 -3.6577 C 0 0 0 0 0 0 -1.6895 -1.5239 -5.7427 C 0 0 0 0 0 0 -2.1860 -3.2412 -3.9888 C 0 0 0 0 0 0 -0.7339 -1.4577 1.0583 O 0 0 0 0 0 0 2.4481 3.3184 1.9326 C 0 0 0 0 0 0 2.9524 4.7499 1.7036 C 0 0 0 0 0 0 1.9219 5.5895 0.9612 C 0 0 0 0 0 0 1.4566 6.7237 1.5257 C 0 0 0 0 0 0 0.3974 7.5256 0.9064 C 0 0 0 0 0 0 0.0026 8.5690 1.4214 O 0 0 0 0 0 0 -0.1717 7.0327 -0.3471 C 0 0 0 0 0 0 0.2854 5.9029 -0.9137 C 0 0 0 0 0 0 1.4115 5.0076 -0.3810 C 0 0 2 0 0 0 2.5354 5.0540 -1.4407 C 0 0 0 0 0 0 -0.6806 3.3243 -2.0307 O 0 0 0 0 0 0 -0.0084 0.7301 2.7649 H 0 0 0 0 0 0 -0.4531 2.2470 2.0409 H 0 0 0 0 0 0 -1.4975 0.8673 1.8648 H 0 0 0 0 0 0 -0.6172 0.7385 -1.4780 H 0 0 0 0 0 0 -1.4461 1.7116 -0.3401 H 0 0 0 0 0 0 2.4081 0.6417 2.5933 H 0 0 0 0 0 0 3.4822 0.0661 1.3218 H 0 0 0 0 0 0 1.2361 -1.2835 2.5342 H 0 0 0 0 0 0 2.2315 -1.9135 1.2544 H 0 0 0 0 0 0 -0.5004 -2.9762 -1.6757 H 0 0 0 0 0 0 -1.3441 -1.4696 -1.3487 H 0 0 0 0 0 0 -2.6208 0.2101 -3.7797 H 0 0 0 0 0 0 -3.8500 -0.9858 -4.1640 H 0 0 0 0 0 0 -3.0694 -1.0112 -2.5965 H 0 0 0 0 0 0 -0.9217 -2.1601 -6.1847 H 0 0 0 0 0 0 -2.6260 -1.7302 -6.2619 H 0 0 0 0 0 0 -1.4165 -0.4897 -5.9558 H 0 0 0 0 0 0 -2.3675 -3.4508 -2.9352 H 0 0 0 0 0 0 -3.0956 -3.5105 -4.5267 H 0 0 0 0 0 0 -1.3950 -3.9103 -4.3297 H 0 0 0 0 0 0 -0.5032 -2.3413 1.3031 H 0 0 0 0 0 0 1.6090 3.3169 2.6288 H 0 0 0 0 0 0 3.2478 2.7437 2.3992 H 0 0 0 0 0 0 3.2018 5.2074 2.6619 H 0 0 0 0 0 0 3.8784 4.7356 1.1285 H 0 0 0 0 0 0 1.8327 7.0654 2.4778 H 0 0 0 0 0 0 -0.9573 7.6098 -0.8105 H 0 0 0 0 0 0 -0.1510 5.6256 -1.8591 H 0 0 0 0 0 0 3.4439 4.5374 -1.1389 H 0 0 0 0 0 0 2.2067 4.6121 -2.3817 H 0 0 0 0 0 0 2.8242 6.0841 -1.6532 H 0 0 0 0 0 0 -0.8912 2.7691 -2.7672 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 10 1 0 0 0 2 14 1 0 0 0 2 3 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 6 1 0 0 0 4 34 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 6 8 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 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 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 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 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 26 32 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 60 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 62 1 0 0 0 32 33 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 33 65 1 0 0 0 34 66 1 0 0 0 M END > ZINC02127108 > 2_R_14_10_3_1 > 4_R_34_6_3_5 > 6_S_4_32_8_7 > 8_S_6_10_24_9 > 10_R_2_8_12_11 > 14_R_23_15_2_13 > 32_R_26_6_31_33 > 61.0504 > 6.46793e-05 > 1 > 2_R_14_10_3_1 > 4_R_34_6_3_5 > 6_S_4_32_8_7 > 8_S_6_10_24_9 > 10_R_2_8_12_11 > 14_R_23_15_2_13 > 32_R_26_6_31_33 > 2_R_14_10_3_1 > 4_R_34_6_3_5 > 6_S_4_32_8_7 > 8_S_6_10_24_9 > 10_R_2_8_12_11 > 14_R_23_15_2_13 > 32_R_26_6_31_33 > ZINC02127108-510 $$$$ ZINC02129514 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -3.4108 -2.1084 -2.9211 C 0 0 0 0 0 0 -2.1804 -1.5651 -3.6338 C 0 0 0 0 0 0 -1.8766 -2.0167 -4.7324 O 0 0 0 0 0 0 -1.5088 -0.5996 -2.9848 N 0 0 0 0 0 0 -0.3829 0.1285 -3.3981 C 0 0 0 0 0 0 -0.0257 1.2560 -2.7693 C 0 0 0 0 0 0 1.3986 1.9971 -3.4545 S 0 0 0 0 0 0 1.6376 0.7222 -4.7174 C 0 0 0 0 0 0 0.5079 -0.3312 -4.5535 C 0 0 1 0 0 0 -0.0836 -0.3528 -5.4711 H 0 0 0 0 0 0 1.0382 -1.6658 -4.2926 N 0 0 0 0 0 0 1.7632 -2.3859 -5.1545 C 0 0 0 0 0 0 2.1394 -1.9549 -6.2429 O 0 0 0 0 0 0 2.0436 -3.7988 -4.7320 C 0 0 0 0 0 0 2.2785 -4.1228 -3.3745 C 0 0 0 0 0 0 2.5539 -5.4525 -2.9976 C 0 0 0 0 0 0 2.6049 -6.4659 -3.9738 C 0 0 0 0 0 0 2.3877 -6.1488 -5.3282 C 0 0 0 0 0 0 2.1135 -4.8193 -5.7051 C 0 0 0 0 0 0 -0.7360 1.9297 -1.6103 C 0 0 0 0 0 0 -0.3421 1.3169 -0.2585 C 0 0 0 0 0 0 -1.0935 1.9587 0.9165 C 0 0 0 0 0 0 -0.6756 1.3662 2.2746 C 0 0 0 0 0 0 -1.4280 1.9690 3.4622 C 0 0 0 0 0 0 -2.3344 2.7900 3.3203 O 0 0 0 0 0 0 -0.9884 1.4942 4.6327 O 0 0 0 0 0 0 -1.5855 1.9601 5.8303 C 0 0 0 0 0 0 -4.1537 -1.3224 -2.7856 H 0 0 0 0 0 0 -3.8665 -2.9068 -3.5079 H 0 0 0 0 0 0 -3.1437 -2.5156 -1.9460 H 0 0 0 0 0 0 -1.9218 -0.2746 -2.1250 H 0 0 0 0 0 0 2.6347 0.2959 -4.6023 H 0 0 0 0 0 0 1.5961 1.1797 -5.7064 H 0 0 0 0 0 0 0.6871 -2.1515 -3.4851 H 0 0 0 0 0 0 2.2628 -3.3544 -2.6156 H 0 0 0 0 0 0 2.7332 -5.6952 -1.9602 H 0 0 0 0 0 0 2.8181 -7.4852 -3.6858 H 0 0 0 0 0 0 2.4340 -6.9231 -6.0803 H 0 0 0 0 0 0 1.9519 -4.5778 -6.7468 H 0 0 0 0 0 0 -1.8141 1.8695 -1.7625 H 0 0 0 0 0 0 -0.4896 2.9926 -1.6205 H 0 0 0 0 0 0 -0.5325 0.2431 -0.2673 H 0 0 0 0 0 0 0.7330 1.4356 -0.1123 H 0 0 0 0 0 0 -0.9124 3.0350 0.9214 H 0 0 0 0 0 0 -2.1683 1.8309 0.7769 H 0 0 0 0 0 0 -0.8447 0.2896 2.2804 H 0 0 0 0 0 0 0.3915 1.5201 2.4347 H 0 0 0 0 0 0 -2.6514 1.7288 5.8487 H 0 0 0 0 0 0 -1.1177 1.4814 6.6904 H 0 0 0 0 0 0 -1.4625 3.0392 5.9314 H 0 0 0 0 0 0 1 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 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 20 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 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 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 1 0 0 0 22 44 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 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC02129514 > 9_S_11_8_5_10 > -27.0747 > 6.49585e-05 > 1 > 9_S_11_8_5_10 > 9_S_11_8_5_10 > ZINC02129514-511 $$$$ ZINC02129516 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.4928 9.5737 3.3580 C 0 0 0 0 0 0 -2.9693 8.4713 2.4225 C 0 0 0 0 0 0 -3.3119 7.3938 2.8965 O 0 0 0 0 0 0 -2.9841 8.7840 1.1150 N 0 0 0 0 0 0 -3.3506 7.9817 0.0197 C 0 0 0 0 0 0 -3.5759 8.4864 -1.2040 C 0 0 0 0 0 0 -3.9110 7.4717 -2.2794 C 0 0 0 0 0 0 -4.2978 5.9396 -1.3969 S 0 0 0 0 0 0 -3.4708 6.4662 0.1343 C 0 0 1 0 0 0 -4.1397 6.1951 0.9509 H 0 0 0 0 0 0 -2.1009 5.7802 0.3079 C 0 0 0 0 0 0 -2.2054 4.2701 0.5751 C 0 0 0 0 0 0 -0.8322 3.6162 0.7882 C 0 0 0 0 0 0 -0.9394 2.1044 1.0557 C 0 0 0 0 0 0 0.4126 1.4232 1.2732 C 0 0 0 0 0 0 1.4775 2.0411 1.2405 O 0 0 0 0 0 0 0.2867 0.1100 1.4965 O 0 0 0 0 0 0 1.4528 -0.6638 1.7163 C 0 0 0 0 0 0 -3.5701 9.8610 -1.4879 N 0 0 0 0 0 0 -3.5251 10.4595 -2.6900 C 0 0 0 0 0 0 -3.4981 9.8762 -3.7709 O 0 0 0 0 0 0 -3.5692 11.9590 -2.6338 C 0 0 0 0 0 0 -2.8645 12.6761 -1.6370 C 0 0 0 0 0 0 -2.9111 14.0842 -1.6071 C 0 0 0 0 0 0 -3.6526 14.7860 -2.5763 C 0 0 0 0 0 0 -4.3399 14.0809 -3.5823 C 0 0 0 0 0 0 -4.2928 12.6735 -3.6136 C 0 0 0 0 0 0 -3.1556 10.4372 3.3054 H 0 0 0 0 0 0 -2.4851 9.2168 4.3887 H 0 0 0 0 0 0 -1.4800 9.8855 3.1026 H 0 0 0 0 0 0 -2.7093 9.7241 0.8959 H 0 0 0 0 0 0 -4.7612 7.7725 -2.8927 H 0 0 0 0 0 0 -3.0468 7.3111 -2.9253 H 0 0 0 0 0 0 -1.5674 6.2383 1.1406 H 0 0 0 0 0 0 -1.4888 5.9576 -0.5771 H 0 0 0 0 0 0 -2.7128 3.7822 -0.2580 H 0 0 0 0 0 0 -2.8287 4.1038 1.4550 H 0 0 0 0 0 0 -0.3247 4.0984 1.6254 H 0 0 0 0 0 0 -0.2072 3.7868 -0.0899 H 0 0 0 0 0 0 -1.4362 1.6139 0.2188 H 0 0 0 0 0 0 -1.5549 1.9264 1.9374 H 0 0 0 0 0 0 1.9948 -0.3086 2.5938 H 0 0 0 0 0 0 1.1820 -1.7064 1.8813 H 0 0 0 0 0 0 2.1187 -0.6162 0.8536 H 0 0 0 0 0 0 -3.6070 10.4887 -0.7054 H 0 0 0 0 0 0 -2.2667 12.1597 -0.9009 H 0 0 0 0 0 0 -2.3700 14.6299 -0.8472 H 0 0 0 0 0 0 -3.6854 15.8661 -2.5563 H 0 0 0 0 0 0 -4.8996 14.6187 -4.3343 H 0 0 0 0 0 0 -4.8157 12.1371 -4.3941 H 0 0 0 0 0 0 1 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 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 19 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 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 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 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 42 1 0 0 0 18 43 1 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 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 50 1 0 0 0 M END > ZINC02129516 > 9_S_8_5_11_10 > -15.1199 > 0.000147185 > 1 > 9_S_8_5_11_10 > 9_S_8_5_11_10 > ZINC02129516-512 $$$$ ZINC02147582 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -2.0316 2.6337 2.0747 C 0 0 0 0 0 0 -1.5750 1.4744 2.9723 C 0 0 0 0 0 0 -0.1885 0.9599 2.6043 C 0 0 0 0 0 0 -0.0366 -0.1879 1.9170 C 0 0 0 0 0 0 1.2881 -0.7155 1.5278 C 0 0 0 0 0 0 1.4140 -1.7661 0.9039 O 0 0 0 0 0 0 2.3659 0.0340 1.9005 O 0 0 0 0 0 0 2.2681 1.2099 2.6167 C 0 0 0 0 0 0 1.0078 1.7257 3.0025 C 0 0 0 0 0 0 0.9462 2.9228 3.7490 C 0 0 0 0 0 0 2.1250 3.6086 4.0897 C 0 0 0 0 0 0 3.3824 3.1138 3.6859 C 0 0 0 0 0 0 3.4563 1.8968 2.9668 C 0 0 0 0 0 0 4.8082 1.3336 2.5498 C 0 0 0 0 0 0 4.5290 3.7823 4.0423 O 0 0 0 0 0 0 4.8406 4.9514 3.4461 C 0 0 0 0 0 0 4.1799 5.5202 2.5753 O 0 0 0 0 0 0 6.1531 5.5290 3.9766 C 0 0 0 0 0 0 6.5548 6.8556 3.3094 C 0 0 0 0 0 0 7.8750 7.4033 3.8656 C 0 0 0 0 0 0 8.2286 8.6547 3.2153 N 0 0 0 0 0 0 9.3652 9.3658 3.5352 C 0 0 0 0 0 0 10.1975 9.0480 4.3816 O 0 0 0 0 0 0 9.4009 10.4694 2.7559 O 0 0 0 0 0 0 10.4389 11.4583 2.7990 C 0 0 0 0 0 0 11.8071 10.8657 2.3993 C 0 0 0 0 0 0 10.0163 12.4870 1.7360 C 0 0 0 0 0 0 10.5000 12.1605 4.1722 C 0 0 0 0 0 0 -2.0580 2.3308 1.0274 H 0 0 0 0 0 0 -1.3697 3.4962 2.1508 H 0 0 0 0 0 0 -3.0345 2.9634 2.3473 H 0 0 0 0 0 0 -1.6106 1.7433 4.0284 H 0 0 0 0 0 0 -2.2939 0.6621 2.8553 H 0 0 0 0 0 0 -0.8967 -0.7653 1.6136 H 0 0 0 0 0 0 0.0012 3.3351 4.0665 H 0 0 0 0 0 0 2.0634 4.5272 4.6551 H 0 0 0 0 0 0 5.0463 1.6536 1.5354 H 0 0 0 0 0 0 5.6092 1.6643 3.2103 H 0 0 0 0 0 0 4.8078 0.2436 2.5726 H 0 0 0 0 0 0 6.0521 5.6702 5.0526 H 0 0 0 0 0 0 6.9365 4.7862 3.8266 H 0 0 0 0 0 0 6.6439 6.7070 2.2318 H 0 0 0 0 0 0 5.7616 7.5907 3.4567 H 0 0 0 0 0 0 7.7952 7.5695 4.9416 H 0 0 0 0 0 0 8.6807 6.6823 3.7141 H 0 0 0 0 0 0 7.6443 9.0491 2.4950 H 0 0 0 0 0 0 11.7513 10.3512 1.4396 H 0 0 0 0 0 0 12.5635 11.6459 2.3117 H 0 0 0 0 0 0 12.1744 10.1497 3.1348 H 0 0 0 0 0 0 9.0430 12.9207 1.9684 H 0 0 0 0 0 0 10.7327 13.3062 1.6658 H 0 0 0 0 0 0 9.9424 12.0297 0.7486 H 0 0 0 0 0 0 10.8259 11.4855 4.9638 H 0 0 0 0 0 0 11.2028 12.9939 4.1572 H 0 0 0 0 0 0 9.5253 12.5563 4.4588 H 0 0 0 0 0 0 1 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 34 1 0 0 0 5 6 2 0 0 0 5 7 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 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 15 1 0 0 0 13 14 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 14 39 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 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 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 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 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC02147582 > -6.69247 > 0.00016978 > 1 > ZINC02147582-513 $$$$ ZINC02150229 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -0.6437 1.6512 3.0331 C 0 0 0 0 0 0 0.6680 0.9495 2.6491 C 0 0 0 0 0 0 0.4673 -0.5196 2.2880 C 0 0 0 0 0 0 0.7984 -1.4555 3.2000 C 0 0 0 0 0 0 0.6057 -2.9008 2.9834 C 0 0 0 0 0 0 0.9278 -3.7364 3.8241 O 0 0 0 0 0 0 0.0387 -3.2524 1.8017 O 0 0 0 0 0 0 -0.3063 -2.3448 0.8252 C 0 0 0 0 0 0 -0.1081 -0.9458 0.9782 C 0 0 0 0 0 0 -0.4554 -0.0911 -0.1130 C 0 0 0 0 0 0 -1.0385 -0.6395 -1.2792 C 0 0 0 0 0 0 -1.2409 -2.0234 -1.4084 C 0 0 0 0 0 0 -0.8670 -2.8716 -0.3539 C 0 0 0 0 0 0 -1.8518 -2.5922 -2.6731 C 0 0 0 0 0 0 -0.2966 1.2728 -0.0620 O 0 0 0 0 0 0 0.5999 1.8875 -0.8630 C 0 0 0 0 0 0 1.3470 1.3370 -1.6733 O 0 0 0 0 0 0 0.6056 3.4014 -0.6503 C 0 0 0 0 0 0 1.6630 4.1363 -1.4914 C 0 0 0 0 0 0 1.6458 5.6495 -1.2423 C 0 0 0 0 0 0 2.6560 6.3160 -2.0478 N 0 0 0 0 0 0 2.8548 7.6796 -2.0151 C 0 0 0 0 0 0 2.2271 8.4812 -1.3270 O 0 0 0 0 0 0 3.8583 7.9762 -2.8706 O 0 0 0 0 0 0 4.3539 9.3008 -3.1096 C 0 0 0 0 0 0 4.9658 9.9188 -1.8343 C 0 0 0 0 0 0 5.4726 9.0974 -4.1459 C 0 0 0 0 0 0 3.2698 10.2127 -3.7225 C 0 0 0 0 0 0 -0.4644 2.6968 3.2845 H 0 0 0 0 0 0 -1.3781 1.6268 2.2289 H 0 0 0 0 0 0 -1.0987 1.1771 3.9034 H 0 0 0 0 0 0 1.3257 1.0104 3.5175 H 0 0 0 0 0 0 1.2136 1.4743 1.8681 H 0 0 0 0 0 0 1.2092 -1.1691 4.1564 H 0 0 0 0 0 0 -1.3198 0.0159 -2.0913 H 0 0 0 0 0 0 -1.0092 -3.9396 -0.4406 H 0 0 0 0 0 0 -2.9400 -2.5504 -2.6189 H 0 0 0 0 0 0 -1.5292 -2.0260 -3.5477 H 0 0 0 0 0 0 -1.5554 -3.6314 -2.8199 H 0 0 0 0 0 0 -0.3880 3.7817 -0.8874 H 0 0 0 0 0 0 0.7739 3.5950 0.4091 H 0 0 0 0 0 0 2.6520 3.7372 -1.2595 H 0 0 0 0 0 0 1.4880 3.9364 -2.5500 H 0 0 0 0 0 0 0.6653 6.0643 -1.4837 H 0 0 0 0 0 0 1.8310 5.8641 -0.1880 H 0 0 0 0 0 0 3.2554 5.7932 -2.6668 H 0 0 0 0 0 0 5.7139 9.2592 -1.3937 H 0 0 0 0 0 0 5.4520 10.8700 -2.0521 H 0 0 0 0 0 0 4.2119 10.1157 -1.0718 H 0 0 0 0 0 0 5.0884 8.6446 -5.0608 H 0 0 0 0 0 0 5.9408 10.0435 -4.4192 H 0 0 0 0 0 0 6.2553 8.4424 -3.7615 H 0 0 0 0 0 0 2.4623 10.4190 -3.0198 H 0 0 0 0 0 0 3.6865 11.1760 -4.0177 H 0 0 0 0 0 0 2.8257 9.7599 -4.6094 H 0 0 0 0 0 0 1 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 34 1 0 0 0 5 6 2 0 0 0 5 7 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 10 11 1 0 0 0 10 15 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 37 1 0 0 0 14 38 1 0 0 0 14 39 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 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 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 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 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC02150229 > 2.68305 > 6.13292e-05 > 1 > ZINC02150229-514 $$$$ ZINC02163772 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 8.3589 5.0593 3.0493 C 0 0 0 0 0 0 7.6912 3.7036 3.3743 C 0 0 0 0 0 0 7.9444 2.6970 2.2263 C 0 0 0 0 0 0 7.0620 2.9464 1.0121 C 0 0 0 0 0 0 5.8892 3.6164 1.0263 C 0 0 0 0 0 0 5.0616 3.8387 -0.2339 C 0 0 1 0 0 0 4.9134 4.9147 -0.3400 H 0 0 0 0 0 0 5.8515 3.3972 -1.4569 C 0 0 0 0 0 0 7.0355 2.7486 -1.3607 C 0 0 0 0 0 0 7.6123 2.4549 -0.1482 O 0 0 0 0 0 0 7.8061 2.3070 -2.4190 N 0 0 0 0 0 0 5.2808 3.7286 -2.7238 C 0 0 0 0 0 0 4.8646 3.9972 -3.7708 N 0 0 0 0 0 0 3.6968 3.1587 -0.1668 C 0 0 0 0 0 0 3.5919 1.7565 -0.2615 C 0 0 0 0 0 0 2.3322 1.1349 -0.1991 C 0 0 0 0 0 0 1.1543 1.9050 -0.0319 C 0 0 0 0 0 0 1.2543 3.3112 0.0765 C 0 0 0 0 0 0 2.5283 3.9283 0.0031 C 0 0 0 0 0 0 0.0779 4.0107 0.2511 O 0 0 0 0 0 0 0.1501 5.4126 0.4609 C 0 0 0 0 0 0 -0.1119 1.3608 0.0402 O 0 0 0 0 0 0 -0.2572 -0.0445 -0.0809 C 0 0 0 0 0 0 -1.7175 -0.4250 0.0275 C 0 0 0 0 0 0 -2.4087 -1.0823 -0.9169 C 0 0 0 0 0 0 5.4187 4.2300 2.2904 C 0 0 0 0 0 0 4.4796 5.0228 2.3520 O 0 0 0 0 0 0 6.1651 3.8713 3.5804 C 0 0 0 0 0 0 8.3151 3.1607 4.6736 C 0 0 0 0 0 0 8.1732 5.7912 3.8367 H 0 0 0 0 0 0 9.4405 4.9560 2.9528 H 0 0 0 0 0 0 7.9963 5.4906 2.1157 H 0 0 0 0 0 0 8.9929 2.7076 1.9241 H 0 0 0 0 0 0 7.7347 1.6807 2.5634 H 0 0 0 0 0 0 8.6836 1.8291 -2.2636 H 0 0 0 0 0 0 7.5445 2.4327 -3.3892 H 0 0 0 0 0 0 4.4768 1.1478 -0.3830 H 0 0 0 0 0 0 2.2973 0.0600 -0.2801 H 0 0 0 0 0 0 2.6312 4.9990 0.0900 H 0 0 0 0 0 0 -0.8539 5.8023 0.6279 H 0 0 0 0 0 0 0.7481 5.6547 1.3408 H 0 0 0 0 0 0 0.5612 5.9246 -0.4099 H 0 0 0 0 0 0 0.1390 -0.3869 -1.0384 H 0 0 0 0 0 0 0.2861 -0.5516 0.7176 H 0 0 0 0 0 0 -2.2126 -0.1299 0.9414 H 0 0 0 0 0 0 -1.9451 -1.3882 -1.8436 H 0 0 0 0 0 0 -3.4527 -1.3212 -0.7756 H 0 0 0 0 0 0 5.9631 4.6385 4.3284 H 0 0 0 0 0 0 5.7325 2.9454 3.9597 H 0 0 0 0 0 0 7.8777 2.2034 4.9603 H 0 0 0 0 0 0 9.3901 3.0087 4.5675 H 0 0 0 0 0 0 8.1629 3.8489 5.5063 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 14 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 11 35 1 0 0 0 11 36 1 0 0 0 12 13 3 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 22 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 19 39 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 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 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 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 29 52 1 0 0 0 M END > ZINC02163772 > 6_R_5_8_14_7 > 44.6766 > 5.67999e-05 > 1 > 6_R_5_8_14_7 > 6_R_5_8_14_7 > ZINC02163772-515 $$$$ ZINC02181941 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.6882 -4.0486 -1.6503 C 0 0 0 0 0 0 -5.4374 -3.2922 -1.2269 C 0 0 0 0 0 0 -5.3742 -2.0935 -0.5965 C 0 0 0 0 0 0 -4.0200 -1.4276 -0.2402 C 0 0 2 0 0 0 -3.8849 -1.2266 1.2664 C 0 0 0 0 0 0 -3.8510 -2.2060 2.2759 C 0 0 0 0 0 0 -3.7214 -1.7746 3.6157 C 0 0 0 0 0 0 -3.6296 -0.3950 3.9266 C 0 0 0 0 0 0 -3.6636 0.5788 2.9034 C 0 0 0 0 0 0 -3.7912 0.1249 1.5809 C 0 0 0 0 0 0 -3.8430 0.8712 0.4044 N 0 0 0 0 0 0 -3.9574 0.0684 -0.6599 C 0 0 0 0 0 0 -4.0057 0.4544 -1.8242 O 0 0 0 0 0 0 -2.8500 -2.2756 -0.8079 C 0 0 0 0 0 0 -3.0717 -3.4661 -1.4280 C 0 0 0 0 0 0 -4.3195 -4.0102 -1.5566 O 0 0 0 0 0 0 -2.1232 -4.2971 -1.9967 N 0 0 0 0 0 0 -1.4580 -1.6990 -0.8044 C 0 0 0 0 0 0 -0.6122 -1.9328 -1.6740 O 0 0 0 0 0 0 -1.2141 -0.8885 0.2456 O 0 0 0 0 0 0 0.0331 -0.2298 0.4043 C 0 0 0 0 0 0 -0.0388 1.1531 -0.2587 C 0 0 0 0 0 0 0.3062 -0.1315 1.9095 C 0 0 0 0 0 0 -6.6402 -1.3160 -0.3987 C 0 0 0 0 0 0 -7.5632 -1.2716 -1.2144 O 0 0 0 0 0 0 -6.6635 -0.6374 0.7575 O 0 0 0 0 0 0 -7.7511 0.2144 1.0579 C 0 0 0 0 0 0 -7.4476 1.0141 2.3058 C 0 0 0 0 0 0 -7.3790 2.3534 2.3502 C 0 0 0 0 0 0 -7.1441 -3.5736 -2.5195 H 0 0 0 0 0 0 -6.4453 -5.0768 -1.9194 H 0 0 0 0 0 0 -7.4214 -4.0794 -0.8441 H 0 0 0 0 0 0 -3.9212 -3.2566 2.0326 H 0 0 0 0 0 0 -3.6925 -2.5058 4.4108 H 0 0 0 0 0 0 -3.5320 -0.0847 4.9567 H 0 0 0 0 0 0 -3.5946 1.6316 3.1345 H 0 0 0 0 0 0 -3.7932 1.8759 0.3673 H 0 0 0 0 0 0 -2.4250 -5.0186 -2.6350 H 0 0 0 0 0 0 -1.2198 -3.8891 -2.2178 H 0 0 0 0 0 0 0.8361 -0.8113 -0.0516 H 0 0 0 0 0 0 0.9003 1.6937 -0.1415 H 0 0 0 0 0 0 -0.2356 1.0635 -1.3277 H 0 0 0 0 0 0 -0.8338 1.7597 0.1754 H 0 0 0 0 0 0 1.2558 0.3663 2.1058 H 0 0 0 0 0 0 -0.4799 0.4270 2.4187 H 0 0 0 0 0 0 0.3519 -1.1231 2.3606 H 0 0 0 0 0 0 -7.9389 0.8941 0.2248 H 0 0 0 0 0 0 -8.6540 -0.3769 1.2149 H 0 0 0 0 0 0 -7.2746 0.4401 3.2049 H 0 0 0 0 0 0 -7.5443 2.9536 1.4668 H 0 0 0 0 0 0 -7.1559 2.8686 3.2731 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 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 12 13 2 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 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 21 22 1 0 0 0 21 23 1 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 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 47 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 29 51 1 0 0 0 M END > ZINC02181941 > 4_S_12_14_3_5 > 22.2653 > 5.93542e-05 > 1 > 4_S_12_14_3_5 > 4_S_12_14_3_5 > ZINC02181941-516 $$$$ ZINC02182382 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.5809 3.8669 -1.1076 C 0 0 0 0 0 0 -8.8250 2.9032 0.0741 C 0 0 0 0 0 0 -9.8978 1.8919 -0.3837 C 0 0 0 0 0 0 -9.3914 3.7180 1.2567 C 0 0 0 0 0 0 -7.4991 2.1566 0.4464 C 0 0 1 0 0 0 -7.1232 1.7089 -0.4755 H 0 0 0 0 0 0 -6.3616 3.0845 0.9501 C 0 0 0 0 0 0 -5.0211 2.3449 1.1230 C 0 0 0 0 0 0 -5.1695 1.0404 1.8648 C 0 0 0 0 0 0 -6.4009 0.4545 1.9843 C 0 0 0 0 0 0 -6.3318 -1.0178 2.8969 S 0 0 0 0 0 0 -4.6031 -0.8580 3.1459 C 0 0 0 0 0 0 -4.1288 0.2758 2.5072 C 0 0 0 0 0 0 -2.6773 0.6568 2.5310 C 0 0 0 0 0 0 -1.9414 0.4222 3.4900 O 0 0 0 0 0 0 -2.2186 1.1905 1.3978 N 0 0 0 0 0 0 -0.8616 1.6448 1.1554 C 0 0 0 0 0 0 -0.6275 1.7115 -0.3594 C 0 0 0 0 0 0 -1.7319 2.3511 -0.9806 O 0 0 0 0 0 0 -3.8593 -1.7312 3.8805 N 0 0 0 0 0 0 -4.1717 -2.9425 4.3672 C 0 0 0 0 0 0 -5.2367 -3.5314 4.1847 O 0 0 0 0 0 0 -3.0963 -3.5758 5.1561 C 0 0 0 0 0 0 -3.0546 -4.7872 5.7910 C 0 0 0 0 0 0 -1.7715 -4.8872 6.3990 C 0 0 0 0 0 0 -1.1192 -3.7273 6.0909 C 0 0 0 0 0 0 -1.9103 -2.9183 5.3338 O 0 0 0 0 0 0 -7.6889 0.9735 1.4328 C 0 0 0 0 0 0 -8.1297 3.3530 -1.9572 H 0 0 0 0 0 0 -9.5142 4.3098 -1.4578 H 0 0 0 0 0 0 -7.9295 4.6977 -0.8395 H 0 0 0 0 0 0 -10.2211 1.2404 0.4284 H 0 0 0 0 0 0 -10.7924 2.3967 -0.7504 H 0 0 0 0 0 0 -9.5298 1.2572 -1.1908 H 0 0 0 0 0 0 -8.7044 4.4994 1.5811 H 0 0 0 0 0 0 -10.3227 4.2137 0.9804 H 0 0 0 0 0 0 -9.6114 3.0934 2.1218 H 0 0 0 0 0 0 -6.6469 3.5028 1.9157 H 0 0 0 0 0 0 -6.2033 3.9303 0.2838 H 0 0 0 0 0 0 -4.3201 3.0051 1.6353 H 0 0 0 0 0 0 -4.5985 2.1563 0.1354 H 0 0 0 0 0 0 -2.8570 1.3359 0.6281 H 0 0 0 0 0 0 -0.1317 0.9845 1.6280 H 0 0 0 0 0 0 -0.7419 2.6322 1.6036 H 0 0 0 0 0 0 -0.5195 0.7065 -0.7714 H 0 0 0 0 0 0 0.2946 2.2520 -0.5795 H 0 0 0 0 0 0 -1.5492 2.4440 -1.9054 H 0 0 0 0 0 0 -2.9207 -1.4243 4.1084 H 0 0 0 0 0 0 -3.8616 -5.5058 5.8079 H 0 0 0 0 0 0 -1.3774 -5.7033 6.9873 H 0 0 0 0 0 0 -0.1385 -3.3334 6.3173 H 0 0 0 0 0 0 -8.3119 1.2771 2.2728 H 0 0 0 0 0 0 -8.2179 0.1561 0.9424 H 0 0 0 0 0 0 1 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 1 0 0 0 5 28 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 28 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 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 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 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02182382 > 5_S_2_28_7_6 > 9.91792 > 5.59472e-05 > 1 > 5_S_2_28_7_6 > 5_S_2_28_7_6 > ZINC02182382-517 $$$$ ZINC02190859 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -14.7995 0.2732 4.0647 C 0 0 0 0 0 0 -13.4714 0.7584 3.9345 O 0 0 0 0 0 0 -12.4443 -0.0164 4.4274 C 0 0 0 0 0 0 -12.6228 -1.2689 5.0628 C 0 0 0 0 0 0 -11.5140 -1.9963 5.5380 C 0 0 0 0 0 0 -10.2000 -1.4898 5.3903 C 0 0 0 0 0 0 -10.0245 -0.2386 4.7562 C 0 0 0 0 0 0 -11.1386 0.4874 4.2804 C 0 0 0 0 0 0 -8.7080 0.2858 4.6002 N 0 0 0 0 0 0 -8.0105 -0.0482 3.4780 C 0 0 0 0 0 0 -8.5492 -0.6979 2.5727 O 0 0 0 0 0 0 -6.6073 0.3991 3.3852 C 0 0 0 0 0 0 -5.8903 0.0886 2.2733 C 0 0 0 0 0 0 -4.4742 0.3445 1.9475 C 0 0 0 0 0 0 -3.4409 -0.0795 2.8079 C 0 0 0 0 0 0 -2.0819 0.1474 2.4868 C 0 0 0 0 0 0 -1.7551 0.7836 1.2699 C 0 0 0 0 0 0 -2.7937 1.1932 0.3972 C 0 0 0 0 0 0 -4.1544 0.9769 0.7266 C 0 0 0 0 0 0 -5.2089 1.3517 -0.0824 O 0 0 0 0 0 0 -4.9258 1.9996 -1.3137 C 0 0 0 0 0 0 -0.4130 0.9689 1.0045 O 0 0 0 0 0 0 -0.0390 1.6334 -0.1922 C 0 0 0 0 0 0 -1.0348 -0.2313 3.3011 O 0 0 0 0 0 0 -1.3304 -0.6367 4.6289 C 0 0 0 0 0 0 -6.0902 1.1984 4.5092 C 0 0 0 0 0 0 -4.9616 1.6780 4.5924 O 0 0 0 0 0 0 -6.9328 1.4256 5.5206 N 0 0 0 0 0 0 -8.2002 1.0154 5.6259 C 0 0 0 0 0 0 -8.8447 1.3290 6.6257 O 0 0 0 0 0 0 -9.0656 -2.1432 5.8286 O 0 0 0 0 0 0 -9.2207 -3.4025 6.4650 C 0 0 0 0 0 0 -14.9322 -0.6719 3.5365 H 0 0 0 0 0 0 -15.0762 0.1453 5.1121 H 0 0 0 0 0 0 -15.4901 0.9943 3.6276 H 0 0 0 0 0 0 -13.6038 -1.6968 5.1989 H 0 0 0 0 0 0 -11.7018 -2.9455 6.0144 H 0 0 0 0 0 0 -10.9963 1.4417 3.7956 H 0 0 0 0 0 0 -6.3865 -0.4835 1.5014 H 0 0 0 0 0 0 -3.7143 -0.5787 3.7232 H 0 0 0 0 0 0 -2.5432 1.6763 -0.5310 H 0 0 0 0 0 0 -5.8624 2.2286 -1.8220 H 0 0 0 0 0 0 -4.3981 2.9413 -1.1570 H 0 0 0 0 0 0 -4.3404 1.3602 -1.9758 H 0 0 0 0 0 0 -0.3656 1.0806 -1.0740 H 0 0 0 0 0 0 1.0474 1.7086 -0.2353 H 0 0 0 0 0 0 -0.4406 2.6470 -0.2281 H 0 0 0 0 0 0 -1.9150 0.1178 5.1578 H 0 0 0 0 0 0 -1.8659 -1.5866 4.6440 H 0 0 0 0 0 0 -0.3988 -0.7759 5.1773 H 0 0 0 0 0 0 -6.5776 1.9736 6.2871 H 0 0 0 0 0 0 -8.2403 -3.7852 6.7482 H 0 0 0 0 0 0 -9.8167 -3.3187 7.3747 H 0 0 0 0 0 0 -9.6788 -4.1330 5.7968 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 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 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 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 24 1 0 0 0 17 18 2 0 0 0 17 22 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 42 1 0 0 0 21 43 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 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02190859 > -2.16594 > 9.53113e-05 > 1 > ZINC02190859-518 $$$$ ZINC02199033 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 3.9707 0.1332 -0.7661 C 0 0 0 0 0 0 2.5956 0.7656 -0.7019 C 0 0 0 0 0 0 1.4436 -0.0369 -0.8134 C 0 0 0 0 0 0 0.1629 0.5486 -0.7552 C 0 0 0 0 0 0 0.0339 1.9443 -0.5865 C 0 0 0 0 0 0 1.1873 2.7578 -0.4700 C 0 0 0 0 0 0 2.4618 2.1582 -0.5328 C 0 0 0 0 0 0 1.0944 4.1998 -0.2911 C 0 0 0 0 0 0 0.7314 4.9805 0.7655 C 0 0 0 0 0 0 0.8593 6.2933 0.3242 C 0 0 0 0 0 0 1.2631 6.3974 -0.9353 N 0 0 0 0 0 0 1.4095 5.0943 -1.3007 N 0 0 0 0 0 0 1.7078 4.8309 -2.2318 H 0 0 0 0 0 0 0.4714 7.1851 1.4532 C 0 0 0 0 0 0 0.4279 8.4156 1.4169 O 0 0 0 0 0 0 0.1532 6.3764 2.4935 N 0 0 0 0 0 0 0.2735 4.9289 2.1818 C 0 0 1 0 0 0 1.0360 4.4796 2.8196 H 0 0 0 0 0 0 -1.0318 4.1492 2.2759 C 0 0 0 0 0 0 -2.2605 4.7215 1.8805 C 0 0 0 0 0 0 -3.4431 3.9625 1.9450 C 0 0 0 0 0 0 -3.4063 2.6290 2.3956 C 0 0 0 0 0 0 -2.1793 2.0399 2.7883 C 0 0 0 0 0 0 -1.0042 2.8136 2.7283 C 0 0 0 0 0 0 -2.0476 0.7425 3.2308 O 0 0 0 0 0 0 -3.1795 -0.1097 3.1415 C 0 0 0 0 0 0 -0.3007 6.8698 3.7988 C 0 0 0 0 0 0 0.1200 5.9789 4.9792 C 0 0 0 0 0 0 1.5299 5.9472 5.0661 O 0 0 0 0 0 0 -1.2167 2.4940 -0.5434 O 0 0 0 0 0 0 -1.0747 -0.3221 -0.8619 C 0 0 0 0 0 0 4.2924 0.0358 -1.8033 H 0 0 0 0 0 0 4.7061 0.7369 -0.2334 H 0 0 0 0 0 0 3.9622 -0.8595 -0.3147 H 0 0 0 0 0 0 1.5424 -1.1053 -0.9420 H 0 0 0 0 0 0 3.3420 2.7787 -0.4436 H 0 0 0 0 0 0 -2.3044 5.7384 1.5162 H 0 0 0 0 0 0 -4.3824 4.4007 1.6394 H 0 0 0 0 0 0 -4.3329 2.0770 2.4254 H 0 0 0 0 0 0 -0.0665 2.3595 3.0147 H 0 0 0 0 0 0 -3.9838 0.2271 3.7967 H 0 0 0 0 0 0 -3.5497 -0.1754 2.1173 H 0 0 0 0 0 0 -2.8984 -1.1149 3.4551 H 0 0 0 0 0 0 0.0746 7.8818 3.9641 H 0 0 0 0 0 0 -1.3876 6.9500 3.7700 H 0 0 0 0 0 0 -0.2779 6.3938 5.9065 H 0 0 0 0 0 0 -0.2806 4.9679 4.8945 H 0 0 0 0 0 0 1.7822 5.5163 5.8706 H 0 0 0 0 0 0 -1.2262 3.3440 -0.1246 H 0 0 0 0 0 0 -1.6808 -0.0094 -1.7125 H 0 0 0 0 0 0 -0.8201 -1.3739 -0.9894 H 0 0 0 0 0 0 -1.6779 -0.2217 0.0410 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 31 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 36 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 17 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 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 27 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 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 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 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02199033 > 17_S_16_9_19_18 > 42.9674 > 8.27507e-05 > 1 > 17_S_16_9_19_18 > 17_S_16_9_19_18 > ZINC02199033-519 $$$$ ZINC02199913 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 4.5180 8.7253 -2.7158 C 0 0 0 0 0 0 4.2474 7.2122 -2.6824 C 0 0 0 0 0 0 4.7887 6.5378 -3.9550 C 0 0 0 0 0 0 4.7975 6.5777 -1.3848 C 0 0 0 0 0 0 4.3246 5.1446 -1.1589 C 0 0 0 0 0 0 5.1583 4.0156 -1.3827 C 0 0 0 0 0 0 4.6128 2.7236 -1.2037 C 0 0 0 0 0 0 3.2758 2.5851 -0.7762 C 0 0 0 0 0 0 2.3468 1.5040 -0.4706 C 0 0 0 0 0 0 1.1453 2.1406 -0.0880 C 0 0 0 0 0 0 0.0470 1.3551 0.2702 C 0 0 0 0 0 0 0.1676 0.0182 0.2300 N 0 0 0 0 0 0 1.3429 -0.4734 -0.1522 C 0 0 0 0 0 0 2.4614 0.1714 -0.5055 N 0 0 0 0 0 0 -1.1382 1.8705 0.6639 N 0 0 0 0 0 0 -2.3847 1.4037 0.0667 C 0 0 0 0 0 0 -2.6786 2.1470 -1.2450 C 0 0 0 0 0 0 -1.7895 1.7077 -2.2525 O 0 0 0 0 0 0 -1.2191 2.9471 1.6465 C 0 0 0 0 0 0 -0.8530 2.4479 3.0524 C 0 0 0 0 0 0 0.5504 2.3228 3.1627 O 0 0 0 0 0 0 1.2800 3.5118 -0.1576 O 0 0 0 0 0 0 2.5647 3.7987 -0.5675 C 0 0 0 0 0 0 3.0392 5.0610 -0.7491 N 0 0 0 0 0 0 5.4504 1.4855 -1.4665 C 0 0 0 0 0 0 6.7193 1.7682 -2.2978 C 0 0 0 0 0 0 7.3458 2.9374 -1.7800 O 0 0 0 0 0 0 6.6017 4.1498 -1.8519 C 0 0 0 0 0 0 7.7513 0.6481 -2.0941 C 0 0 0 0 0 0 6.4144 1.9171 -3.8032 C 0 0 0 0 0 0 5.5873 8.9397 -2.7195 H 0 0 0 0 0 0 4.0838 9.1838 -3.6048 H 0 0 0 0 0 0 4.0817 9.2226 -1.8487 H 0 0 0 0 0 0 3.1635 7.0831 -2.6747 H 0 0 0 0 0 0 5.8733 6.6253 -4.0234 H 0 0 0 0 0 0 4.5343 5.4776 -3.9818 H 0 0 0 0 0 0 4.3629 6.9916 -4.8504 H 0 0 0 0 0 0 4.4544 7.1613 -0.5291 H 0 0 0 0 0 0 5.8818 6.6566 -1.3604 H 0 0 0 0 0 0 1.4071 -1.5510 -0.1730 H 0 0 0 0 0 0 -2.3481 0.3276 -0.1111 H 0 0 0 0 0 0 -3.2026 1.5594 0.7703 H 0 0 0 0 0 0 -3.6991 1.9397 -1.5696 H 0 0 0 0 0 0 -2.5950 3.2267 -1.1112 H 0 0 0 0 0 0 -1.8833 2.2656 -3.0097 H 0 0 0 0 0 0 -0.5868 3.7883 1.3629 H 0 0 0 0 0 0 -2.2359 3.3397 1.6645 H 0 0 0 0 0 0 -1.1910 3.1663 3.8003 H 0 0 0 0 0 0 -1.3417 1.4972 3.2729 H 0 0 0 0 0 0 0.7580 1.9079 3.9863 H 0 0 0 0 0 0 5.7260 1.0880 -0.4891 H 0 0 0 0 0 0 4.8428 0.7177 -1.9473 H 0 0 0 0 0 0 7.1288 4.8709 -1.2284 H 0 0 0 0 0 0 6.6215 4.5340 -2.8714 H 0 0 0 0 0 0 7.3651 -0.3151 -2.4288 H 0 0 0 0 0 0 8.6673 0.8509 -2.6496 H 0 0 0 0 0 0 8.0251 0.5485 -1.0432 H 0 0 0 0 0 0 5.6569 2.6768 -3.9963 H 0 0 0 0 0 0 7.3101 2.1926 -4.3604 H 0 0 0 0 0 0 6.0402 0.9821 -4.2212 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 24 2 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 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 22 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 15 16 1 0 0 0 15 19 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 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 M END > ZINC02199913 > -84.6416 > 4.56413e-05 > 1 > ZINC02199913-520 $$$$ ZINC02201618 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -9.0560 -2.0901 -7.2333 C 0 0 0 0 0 0 -8.2714 -3.1894 -6.5120 C 0 0 0 0 0 0 -8.4738 -3.0655 -5.1131 O 0 0 0 0 0 0 -7.8703 -3.9306 -4.2738 C 0 0 0 0 0 0 -7.1410 -4.8436 -4.6667 O 0 0 0 0 0 0 -8.1796 -3.6617 -2.8336 C 0 0 0 0 0 0 -8.9726 -2.5557 -2.4637 C 0 0 0 0 0 0 -9.2778 -2.2642 -1.1876 N 0 0 0 0 0 0 -8.7554 -3.0723 -0.2804 C 0 0 0 0 0 0 -8.0174 -4.1523 -0.4789 N 0 0 0 0 0 0 -7.7240 -4.4440 -1.7496 C 0 0 0 0 0 0 -6.9783 -5.5452 -1.8764 N 0 0 0 0 0 0 -9.0873 -2.6661 1.4166 S 0 0 0 0 0 0 -8.5274 -0.9342 1.4387 C 0 0 1 0 0 0 -9.1198 -0.3576 0.7278 H 0 0 0 0 0 0 -8.6109 -0.3122 2.8362 C 0 0 0 0 0 0 -7.1815 0.1303 3.1016 C 0 0 0 0 0 0 -6.8683 0.6971 4.1482 O 0 0 0 0 0 0 -6.3687 -0.1755 2.0760 N 0 0 0 0 0 0 -7.0514 -0.7739 1.0846 C 0 0 0 0 0 0 -6.5898 -1.1381 0.0026 O 0 0 0 0 0 0 -4.9611 0.0981 2.0427 C 0 0 0 0 0 0 -4.0458 -0.8963 1.6307 C 0 0 0 0 0 0 -2.6666 -0.6266 1.5923 C 0 0 0 0 0 0 -2.1673 0.6433 1.9708 C 0 0 0 0 0 0 -3.0704 1.6451 2.3928 C 0 0 0 0 0 0 -4.4601 1.3663 2.4204 C 0 0 0 0 0 0 -2.5299 2.8623 2.7549 O 0 0 0 0 0 0 -3.3874 3.8416 3.3207 C 0 0 0 0 0 0 -0.8271 0.9717 1.9566 O 0 0 0 0 0 0 0.1062 -0.0106 1.5349 C 0 0 0 0 0 0 -8.9185 -2.1609 -8.3123 H 0 0 0 0 0 0 -10.1234 -2.1696 -7.0264 H 0 0 0 0 0 0 -8.7241 -1.1005 -6.9185 H 0 0 0 0 0 0 -7.2080 -3.1055 -6.7413 H 0 0 0 0 0 0 -8.6036 -4.1726 -6.8486 H 0 0 0 0 0 0 -9.3880 -1.8759 -3.1929 H 0 0 0 0 0 0 -6.5852 -5.9837 -1.0590 H 0 0 0 0 0 0 -6.6021 -5.8014 -2.7808 H 0 0 0 0 0 0 -8.9236 -1.0233 3.6011 H 0 0 0 0 0 0 -9.2810 0.5471 2.8622 H 0 0 0 0 0 0 -4.3919 -1.8764 1.3340 H 0 0 0 0 0 0 -2.0096 -1.4170 1.2658 H 0 0 0 0 0 0 -5.1606 2.1248 2.7326 H 0 0 0 0 0 0 -2.7956 4.7068 3.6190 H 0 0 0 0 0 0 -4.1303 4.1841 2.5994 H 0 0 0 0 0 0 -3.8924 3.4650 4.2115 H 0 0 0 0 0 0 0.0846 -0.8861 2.1853 H 0 0 0 0 0 0 1.1115 0.4077 1.5797 H 0 0 0 0 0 0 -0.0769 -0.3183 0.5046 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 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 37 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 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 40 1 0 0 0 16 41 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 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 25 26 2 0 0 0 25 30 1 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 45 1 0 0 0 29 46 1 0 0 0 29 47 1 0 0 0 30 31 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 M END > ZINC02201618 > 14_S_13_20_16_15 > -92.0067 > 0.000100303 > 1 > 14_S_13_20_16_15 > 14_S_13_20_16_15 > ZINC02201618-521 $$$$ ZINC02208595 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -7.6852 0.8677 4.9469 C 0 0 0 0 0 0 -6.2314 0.4562 5.0582 C 0 0 0 0 0 0 -5.8921 -0.7967 5.6046 C 0 0 0 0 0 0 -4.5406 -1.1831 5.7066 C 0 0 0 0 0 0 -3.5231 -0.3136 5.2569 C 0 0 0 0 0 0 -3.8560 0.9483 4.7051 C 0 0 0 0 0 0 -5.2126 1.3212 4.6115 C 0 0 0 0 0 0 -2.8382 1.8826 4.2443 C 0 0 0 0 0 0 -2.0205 1.9038 3.1540 C 0 0 0 0 0 0 -1.2674 3.0674 3.2711 C 0 0 0 0 0 0 -1.5487 3.7806 4.3537 N 0 0 0 0 0 0 -2.5245 3.0369 4.9431 N 0 0 0 0 0 0 -2.9499 3.3125 5.8195 H 0 0 0 0 0 0 -0.3420 3.1215 2.1044 C 0 0 0 0 0 0 0.5007 3.9948 1.8933 O 0 0 0 0 0 0 -0.5925 2.0165 1.3603 N 0 0 0 0 0 0 -1.6549 1.1459 1.9256 C 0 0 1 0 0 0 -2.4961 1.0989 1.2327 H 0 0 0 0 0 0 -1.1937 -0.2543 2.3073 C 0 0 0 0 0 0 0.0725 -0.4739 2.8933 C 0 0 0 0 0 0 0.4542 -1.7691 3.2899 C 0 0 0 0 0 0 -0.4237 -2.8591 3.1071 C 0 0 0 0 0 0 -1.6844 -2.6396 2.5144 C 0 0 0 0 0 0 -2.0674 -1.3446 2.1185 C 0 0 0 0 0 0 -0.0326 -4.2556 3.5688 C 0 0 0 0 0 0 1.2394 -4.7522 2.8652 C 0 0 0 0 0 0 0.0997 -4.3152 5.0975 C 0 0 0 0 0 0 0.1381 1.6804 0.1331 C 0 0 0 0 0 0 -0.7025 0.9141 -0.9012 C 0 0 0 0 0 0 -1.7814 1.7221 -1.3255 O 0 0 0 0 0 0 -2.2205 -0.7108 5.3710 O 0 0 0 0 0 0 -4.1807 -2.5355 6.2929 C 0 0 0 0 0 0 -8.1132 0.4899 4.0181 H 0 0 0 0 0 0 -8.2658 0.4695 5.7796 H 0 0 0 0 0 0 -7.7880 1.9532 4.9558 H 0 0 0 0 0 0 -6.6708 -1.4635 5.9463 H 0 0 0 0 0 0 -5.4673 2.2822 4.1881 H 0 0 0 0 0 0 0.7519 0.3498 3.0615 H 0 0 0 0 0 0 1.4192 -1.9206 3.7516 H 0 0 0 0 0 0 -2.3737 -3.4604 2.3780 H 0 0 0 0 0 0 -3.0468 -1.1896 1.6888 H 0 0 0 0 0 0 -0.8390 -4.9355 3.2895 H 0 0 0 0 0 0 2.1041 -4.1340 3.1066 H 0 0 0 0 0 0 1.4748 -5.7757 3.1577 H 0 0 0 0 0 0 1.1147 -4.7403 1.7820 H 0 0 0 0 0 0 0.8965 -3.6649 5.4589 H 0 0 0 0 0 0 -0.8264 -3.9989 5.5797 H 0 0 0 0 0 0 0.3189 -5.3280 5.4359 H 0 0 0 0 0 0 1.0073 1.0841 0.4118 H 0 0 0 0 0 0 0.5283 2.5904 -0.3274 H 0 0 0 0 0 0 -0.0824 0.6771 -1.7670 H 0 0 0 0 0 0 -1.0671 -0.0371 -0.5114 H 0 0 0 0 0 0 -2.1992 1.3159 -2.0716 H 0 0 0 0 0 0 -1.6573 -0.3331 4.7075 H 0 0 0 0 0 0 -3.6143 -3.1191 5.5665 H 0 0 0 0 0 0 -3.5603 -2.4047 7.1798 H 0 0 0 0 0 0 -5.0667 -3.1040 6.5743 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 32 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 37 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 17 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 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 28 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 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 1 0 0 0 25 27 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 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 M END > ZINC02208595 > 17_S_16_9_19_18 > 38.6858 > 8.79706e-05 > 1 > 17_S_16_9_19_18 > 17_S_16_9_19_18 > ZINC02208595-522 $$$$ ZINC02208658 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.6882 -5.0620 2.3543 C 0 0 0 0 0 0 -0.0149 -4.3165 3.4934 C 0 0 0 0 0 0 -0.4271 -2.9159 3.0855 C 0 0 0 0 0 0 -1.6926 -2.6907 2.5074 C 0 0 0 0 0 0 -2.0793 -1.3888 2.1375 C 0 0 0 0 0 0 -1.2035 -0.3015 2.3381 C 0 0 0 0 0 0 0.0651 -0.5303 2.9168 C 0 0 0 0 0 0 0.4518 -1.8324 3.2859 C 0 0 0 0 0 0 -1.6574 1.1029 1.9605 C 0 0 1 0 0 0 -2.4970 1.0621 1.2653 H 0 0 0 0 0 0 -2.0211 1.8653 3.1872 C 0 0 0 0 0 0 -2.8548 1.8631 4.2657 C 0 0 0 0 0 0 -2.5275 3.0119 4.9674 N 0 0 0 0 0 0 -2.9597 3.2977 5.8372 H 0 0 0 0 0 0 -1.5330 3.7379 4.3879 N 0 0 0 0 0 0 -1.2533 3.0191 3.3087 C 0 0 0 0 0 0 -0.3228 3.0634 2.1459 C 0 0 0 0 0 0 0.5315 3.9266 1.9393 O 0 0 0 0 0 0 -0.5862 1.9646 1.3976 N 0 0 0 0 0 0 0.1412 1.6250 0.1693 C 0 0 0 0 0 0 -0.7063 0.8693 -0.8671 C 0 0 0 0 0 0 -1.7773 1.6885 -1.2897 O 0 0 0 0 0 0 -3.9028 0.9553 4.7115 C 0 0 0 0 0 0 -5.2466 1.3721 4.6169 C 0 0 0 0 0 0 -6.2942 0.5357 5.0507 C 0 0 0 0 0 0 -5.9970 -0.7327 5.5856 C 0 0 0 0 0 0 -4.6589 -1.1629 5.6886 C 0 0 0 0 0 0 -3.6122 -0.3220 5.2509 C 0 0 0 0 0 0 -2.3230 -0.7606 5.3655 O 0 0 0 0 0 0 -4.3453 -2.5311 6.2644 C 0 0 0 0 0 0 -7.7337 0.9943 4.9382 C 0 0 0 0 0 0 0.0365 -5.1562 1.4853 H 0 0 0 0 0 0 1.5907 -4.5371 2.0399 H 0 0 0 0 0 0 0.9773 -6.0660 2.6654 H 0 0 0 0 0 0 0.6411 -4.2597 4.3631 H 0 0 0 0 0 0 -0.8972 -4.8716 3.8146 H 0 0 0 0 0 0 -2.3749 -3.5146 2.3554 H 0 0 0 0 0 0 -3.0593 -1.2276 1.7116 H 0 0 0 0 0 0 0.7466 0.2902 3.0916 H 0 0 0 0 0 0 1.4232 -1.9961 3.7305 H 0 0 0 0 0 0 1.0051 1.0201 0.4462 H 0 0 0 0 0 0 0.5395 2.5327 -0.2887 H 0 0 0 0 0 0 -0.0882 0.6286 -1.7333 H 0 0 0 0 0 0 -1.0799 -0.0795 -0.4799 H 0 0 0 0 0 0 -2.1995 1.2875 -2.0361 H 0 0 0 0 0 0 -5.4690 2.3451 4.2026 H 0 0 0 0 0 0 -6.7979 -1.3777 5.9179 H 0 0 0 0 0 0 -1.7382 -0.3686 4.7298 H 0 0 0 0 0 0 -3.7968 -3.1271 5.5345 H 0 0 0 0 0 0 -3.7234 -2.4281 7.1539 H 0 0 0 0 0 0 -5.2503 -3.0723 6.5391 H 0 0 0 0 0 0 -8.1702 0.6385 4.0046 H 0 0 0 0 0 0 -8.3298 0.6074 5.7654 H 0 0 0 0 0 0 -7.8019 2.0824 4.9564 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 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 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 23 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 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 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 31 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02208658 > 9_S_19_11_6_10 > 40.7632 > 9.51944e-05 > 1 > 9_S_19_11_6_10 > 9_S_19_11_6_10 > ZINC02208658-523 $$$$ ZINC02208658 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.9881 -5.0444 2.3991 C 0 0 0 0 0 0 0.1853 -4.3578 3.5091 C 0 0 0 0 0 0 -0.2800 -2.9742 3.1003 C 0 0 0 0 0 0 -1.5253 -2.8064 2.4619 C 0 0 0 0 0 0 -1.9628 -1.5207 2.0917 C 0 0 0 0 0 0 -1.1580 -0.3924 2.3533 C 0 0 0 0 0 0 0.0911 -0.5636 2.9912 C 0 0 0 0 0 0 0.5283 -1.8494 3.3608 C 0 0 0 0 0 0 -1.6582 0.9911 1.9621 C 0 0 1 0 0 0 -2.5027 0.9162 1.2754 H 0 0 0 0 0 0 -2.0238 1.7925 3.1680 C 0 0 0 0 0 0 -2.8896 1.8904 4.2968 C 0 0 0 0 0 0 -2.6530 3.0419 4.9572 N 0 0 0 0 0 0 -1.2680 4.5759 4.5403 H 0 0 0 0 0 0 -1.6530 3.6765 4.2814 N 0 0 0 0 0 0 -1.3080 2.9092 3.2092 C 0 0 0 0 0 0 -0.3872 2.9898 2.0953 C 0 0 0 0 0 0 0.4227 3.8945 1.8968 O 0 0 0 0 0 0 -0.6054 1.8667 1.3691 N 0 0 0 0 0 0 0.1260 1.5110 0.1501 C 0 0 0 0 0 0 -0.7655 0.8645 -0.9214 C 0 0 0 0 0 0 -1.7781 1.7746 -1.2998 O 0 0 0 0 0 0 -3.9561 0.9919 4.7466 C 0 0 0 0 0 0 -5.2724 1.4989 4.7667 C 0 0 0 0 0 0 -6.3515 0.6956 5.1843 C 0 0 0 0 0 0 -6.1143 -0.6315 5.5890 C 0 0 0 0 0 0 -4.8040 -1.1506 5.5850 C 0 0 0 0 0 0 -3.7222 -0.3437 5.1657 C 0 0 0 0 0 0 -2.4664 -0.8844 5.1951 O 0 0 0 0 0 0 -4.5583 -2.5788 6.0344 C 0 0 0 0 0 0 -7.7579 1.2573 5.1987 C 0 0 0 0 0 0 0.3898 -5.1578 1.4947 H 0 0 0 0 0 0 1.8764 -4.4666 2.1423 H 0 0 0 0 0 0 1.3139 -6.0369 2.7107 H 0 0 0 0 0 0 0.7893 -4.2815 4.4143 H 0 0 0 0 0 0 -0.6816 -4.9650 3.7734 H 0 0 0 0 0 0 -2.1545 -3.6624 2.2647 H 0 0 0 0 0 0 -2.9280 -1.4056 1.6194 H 0 0 0 0 0 0 0.7190 0.2885 3.2088 H 0 0 0 0 0 0 1.4835 -1.9698 3.8517 H 0 0 0 0 0 0 0.9299 0.8264 0.4220 H 0 0 0 0 0 0 0.6074 2.3968 -0.2690 H 0 0 0 0 0 0 -0.1642 0.6204 -1.7984 H 0 0 0 0 0 0 -1.2055 -0.0714 -0.5739 H 0 0 0 0 0 0 -2.2430 1.4294 -2.0490 H 0 0 0 0 0 0 -5.4433 2.5210 4.4606 H 0 0 0 0 0 0 -6.9387 -1.2508 5.9109 H 0 0 0 0 0 0 -1.8448 -0.4638 4.6178 H 0 0 0 0 0 0 -4.0759 -3.1444 5.2369 H 0 0 0 0 0 0 -3.8995 -2.5870 6.9031 H 0 0 0 0 0 0 -5.4856 -3.0844 6.3021 H 0 0 0 0 0 0 -8.2510 1.0622 4.2463 H 0 0 0 0 0 0 -8.3500 0.8025 5.9933 H 0 0 0 0 0 0 -7.7447 2.3349 5.3655 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 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 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 23 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 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 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 31 1 0 0 0 26 27 2 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02208658 > 9_S_19_11_6_10 > 35.451 > 0.000170154 > 1 > 9_S_19_11_6_10 > 9_S_19_11_6_10 > ZINC02208658-524 $$$$ ZINC02218524 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 5.3274 12.0355 -1.5535 C 0 0 0 0 0 0 4.5315 11.0864 -0.6493 C 0 0 0 0 0 0 3.4913 10.2656 -1.4247 C 0 0 0 0 0 0 2.6985 9.3185 -0.5158 C 0 0 0 0 0 0 1.7654 8.5953 -1.2999 O 0 0 0 0 0 0 0.9619 7.6847 -0.7048 C 0 0 0 0 0 0 0.9802 7.4897 0.5120 O 0 0 0 0 0 0 0.0645 6.9530 -1.6679 C 0 0 0 0 0 0 -0.3933 7.5411 -2.8082 C 0 0 0 0 0 0 -1.1504 6.8671 -3.7265 O 0 0 0 0 0 0 -1.3113 5.5097 -3.6471 C 0 0 0 0 0 0 -0.9217 4.7927 -2.5642 C 0 0 0 0 0 0 -0.2346 5.4669 -1.3501 C 0 0 2 0 0 0 -1.1029 5.3517 -0.1032 C 0 0 0 0 0 0 -2.4009 5.8545 0.1037 C 0 0 0 0 0 0 -3.0178 5.6082 1.3514 C 0 0 0 0 0 0 -2.3441 4.8739 2.3591 C 0 0 0 0 0 0 -1.0406 4.3751 2.1383 C 0 0 0 0 0 0 -0.4484 4.6369 0.8925 C 0 0 0 0 0 0 0.8091 4.2555 0.4288 N 0 0 0 0 0 0 1.0019 4.6816 -0.8240 C 0 0 0 0 0 0 2.0099 4.4673 -1.4942 O 0 0 0 0 0 0 -0.9937 3.2962 -2.6216 C 0 0 0 0 0 0 -0.7886 2.6313 -3.6396 O 0 0 0 0 0 0 -1.2604 2.7297 -1.4308 O 0 0 0 0 0 0 -1.1907 1.3191 -1.2676 C 0 0 0 0 0 0 0.2680 0.8434 -1.1459 C 0 0 0 0 0 0 0.7931 1.2251 0.1178 O 0 0 0 0 0 0 2.1749 0.9315 0.2361 C 0 0 0 0 0 0 -1.9822 4.9884 -4.9096 C 0 0 0 0 0 0 -0.2163 8.8524 -3.2118 N 0 0 0 0 0 0 6.0575 12.6026 -0.9752 H 0 0 0 0 0 0 5.8706 11.4862 -2.3232 H 0 0 0 0 0 0 4.6723 12.7511 -2.0514 H 0 0 0 0 0 0 4.0340 11.6648 0.1306 H 0 0 0 0 0 0 5.2215 10.4129 -0.1389 H 0 0 0 0 0 0 3.9897 9.6837 -2.2013 H 0 0 0 0 0 0 2.8011 10.9384 -1.9347 H 0 0 0 0 0 0 2.1732 9.8838 0.2556 H 0 0 0 0 0 0 3.3731 8.6237 -0.0128 H 0 0 0 0 0 0 -2.9098 6.4126 -0.6690 H 0 0 0 0 0 0 -4.0135 5.9837 1.5381 H 0 0 0 0 0 0 -2.8309 4.6944 3.3064 H 0 0 0 0 0 0 -0.5215 3.8137 2.9011 H 0 0 0 0 0 0 1.4450 3.6724 0.9468 H 0 0 0 0 0 0 -1.6804 0.8253 -2.1082 H 0 0 0 0 0 0 -1.7484 1.0380 -0.3744 H 0 0 0 0 0 0 0.3000 -0.2438 -1.2264 H 0 0 0 0 0 0 0.8767 1.2409 -1.9598 H 0 0 0 0 0 0 2.5280 1.2211 1.2257 H 0 0 0 0 0 0 2.3671 -0.1347 0.1088 H 0 0 0 0 0 0 2.7586 1.4842 -0.5019 H 0 0 0 0 0 0 -2.7996 4.3084 -4.6683 H 0 0 0 0 0 0 -2.3945 5.8101 -5.4956 H 0 0 0 0 0 0 -1.2608 4.4602 -5.5338 H 0 0 0 0 0 0 0.5344 9.3873 -2.7929 H 0 0 0 0 0 0 -0.4434 9.1083 -4.1619 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 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 23 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 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 1 0 0 0 20 45 1 0 0 0 21 22 2 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 46 1 0 0 0 26 47 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02218524 > 13_S_21_12_8_14 > 23.6502 > 8.52125e-05 > 1 > 13_S_21_12_8_14 > 13_S_21_12_8_14 > ZINC02218524-525 $$$$ ZINC02219118 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -6.3601 4.1318 8.5859 C 0 0 0 0 0 0 -5.4286 3.3914 7.6120 C 0 0 0 0 0 0 -6.1472 3.1259 6.2779 C 0 0 0 0 0 0 -4.0963 4.1548 7.4267 C 0 0 0 0 0 0 -2.9570 3.2794 6.9148 C 0 0 0 0 0 0 -2.1082 2.5549 7.7952 C 0 0 0 0 0 0 -1.0668 1.7661 7.2359 C 0 0 0 0 0 0 -0.9192 1.7082 5.8343 C 0 0 0 0 0 0 -0.0461 1.0519 4.8673 C 0 0 0 0 0 0 -0.5120 1.4755 3.6021 C 0 0 0 0 0 0 0.1260 1.0151 2.4570 C 0 0 0 0 0 0 1.1658 0.1801 2.5785 N 0 0 0 0 0 0 1.5273 -0.1598 3.8163 C 0 0 0 0 0 0 0.9937 0.2172 4.9860 N 0 0 0 0 0 0 -0.2826 1.3866 1.2382 N 0 0 0 0 0 0 0.4334 1.1992 -0.0095 C 0 0 0 0 0 0 -0.4458 1.6346 -1.1827 C 0 0 0 0 0 0 -0.8890 2.9577 -0.9205 O 0 0 0 0 0 0 -1.7291 3.4677 -1.9434 C 0 0 0 0 0 0 -2.0972 4.9170 -1.6008 C 0 0 0 0 0 0 -1.0815 5.7925 -2.0502 O 0 0 0 0 0 0 -1.5866 2.3266 3.7329 O 0 0 0 0 0 0 -1.8480 2.4781 5.0801 C 0 0 0 0 0 0 -2.8493 3.2540 5.5697 N 0 0 0 0 0 0 -0.1122 0.9593 8.1056 C 0 0 0 0 0 0 -0.1178 1.3818 9.5793 C 0 0 0 0 0 0 -1.5487 1.5505 10.0931 C 0 0 0 0 0 0 -2.2948 2.6394 9.3104 C 0 0 0 0 0 0 -6.6285 5.1182 8.2057 H 0 0 0 0 0 0 -7.2844 3.5757 8.7465 H 0 0 0 0 0 0 -5.8891 4.2670 9.5601 H 0 0 0 0 0 0 -5.2017 2.4257 8.0658 H 0 0 0 0 0 0 -5.5240 2.5374 5.6036 H 0 0 0 0 0 0 -7.0729 2.5704 6.4296 H 0 0 0 0 0 0 -6.3957 4.0562 5.7664 H 0 0 0 0 0 0 -3.7867 4.6158 8.3638 H 0 0 0 0 0 0 -4.2414 4.9917 6.7418 H 0 0 0 0 0 0 2.3679 -0.8337 3.8860 H 0 0 0 0 0 0 -0.9875 2.1111 1.2084 H 0 0 0 0 0 0 0.7273 0.1542 -0.1183 H 0 0 0 0 0 0 1.3495 1.7906 0.0169 H 0 0 0 0 0 0 0.1221 1.5947 -2.1137 H 0 0 0 0 0 0 -1.2995 0.9624 -1.2853 H 0 0 0 0 0 0 -1.2554 3.4054 -2.9249 H 0 0 0 0 0 0 -2.6364 2.8628 -1.9812 H 0 0 0 0 0 0 -3.0263 5.1930 -2.1011 H 0 0 0 0 0 0 -2.2609 5.0317 -0.5283 H 0 0 0 0 0 0 -1.2058 6.6372 -1.6452 H 0 0 0 0 0 0 0.9000 1.0354 7.7058 H 0 0 0 0 0 0 -0.3972 -0.0900 8.0216 H 0 0 0 0 0 0 0.4103 2.3305 9.6840 H 0 0 0 0 0 0 0.4278 0.6534 10.1796 H 0 0 0 0 0 0 -1.5513 1.7870 11.1579 H 0 0 0 0 0 0 -2.0772 0.6017 9.9876 H 0 0 0 0 0 0 -1.9399 3.6193 9.6326 H 0 0 0 0 0 0 -3.3533 2.5901 9.5657 H 0 0 0 0 0 0 1 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 24 2 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 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 22 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 15 16 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 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC02219118 > -87.6989 > 5.13754e-05 > 1 > ZINC02219118-526 $$$$ ZINC02219657 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -1.5363 -1.6038 4.9704 C 0 0 0 0 0 0 -0.5438 -0.4457 5.1300 C 0 0 0 0 0 0 -0.4407 0.4193 3.8664 C 0 0 0 0 0 0 0.5531 1.5764 4.0237 C 0 0 0 0 0 0 0.5703 2.3148 2.8169 O 0 0 0 0 0 0 1.4059 3.3550 2.6709 C 0 0 0 0 0 0 2.1706 3.7161 3.5716 O 0 0 0 0 0 0 1.3115 4.0233 1.3227 C 0 0 0 0 0 0 1.6684 5.3316 1.2053 C 0 0 0 0 0 0 1.6969 5.9854 0.0043 O 0 0 0 0 0 0 1.5347 5.3024 -1.1707 C 0 0 0 0 0 0 1.1664 3.9994 -1.2094 C 0 0 0 0 0 0 0.9507 3.1673 0.0777 C 0 0 2 0 0 0 -0.4758 2.6316 0.1568 C 0 0 0 0 0 0 -1.6759 3.3608 0.2427 C 0 0 0 0 0 0 -2.8885 2.6384 0.3175 C 0 0 0 0 0 0 -2.8888 1.2213 0.3091 C 0 0 0 0 0 0 -1.6767 0.5003 0.2232 C 0 0 0 0 0 0 -0.4865 1.2412 0.1437 C 0 0 0 0 0 0 0.8249 0.7766 0.0588 N 0 0 0 0 0 0 1.6874 1.7991 0.0342 C 0 0 0 0 0 0 2.9084 1.6807 -0.0046 O 0 0 0 0 0 0 1.1577 3.2996 -2.5294 C 0 0 0 0 0 0 2.0551 3.4131 -3.3657 O 0 0 0 0 0 0 0.0634 2.5119 -2.6920 O 0 0 0 0 0 0 -0.1955 1.7004 -3.8424 C 0 0 0 0 0 0 0.8746 0.6010 -4.0050 C 0 0 0 0 0 0 -1.5459 1.0358 -3.5291 C 0 0 0 0 0 0 -0.3478 2.5524 -5.1199 C 0 0 0 0 0 0 1.8061 6.2167 -2.3564 C 0 0 0 0 0 0 2.0338 6.1890 2.2274 N 0 0 0 0 0 0 -2.5406 -1.2372 4.7555 H 0 0 0 0 0 0 -1.2412 -2.2690 4.1583 H 0 0 0 0 0 0 -1.5896 -2.1989 5.8826 H 0 0 0 0 0 0 0.4397 -0.8455 5.3808 H 0 0 0 0 0 0 -0.8474 0.1753 5.9740 H 0 0 0 0 0 0 -1.4228 0.8225 3.6149 H 0 0 0 0 0 0 -0.1372 -0.2001 3.0217 H 0 0 0 0 0 0 1.5516 1.1934 4.2402 H 0 0 0 0 0 0 0.2593 2.2252 4.8500 H 0 0 0 0 0 0 -1.6689 4.4415 0.2539 H 0 0 0 0 0 0 -3.8247 3.1738 0.3847 H 0 0 0 0 0 0 -3.8257 0.6869 0.3700 H 0 0 0 0 0 0 -1.6714 -0.5797 0.2186 H 0 0 0 0 0 0 1.0847 -0.1960 0.0481 H 0 0 0 0 0 0 0.9932 0.0263 -3.0861 H 0 0 0 0 0 0 0.6057 -0.0957 -4.7991 H 0 0 0 0 0 0 1.8508 1.0128 -4.2612 H 0 0 0 0 0 0 -2.3231 1.7805 -3.3526 H 0 0 0 0 0 0 -1.8782 0.3985 -4.3489 H 0 0 0 0 0 0 -1.4836 0.4143 -2.6361 H 0 0 0 0 0 0 0.5899 3.0217 -5.4169 H 0 0 0 0 0 0 -0.6759 1.9427 -5.9620 H 0 0 0 0 0 0 -1.0830 3.3455 -4.9807 H 0 0 0 0 0 0 1.0177 6.1342 -3.1049 H 0 0 0 0 0 0 1.8571 7.2580 -2.0377 H 0 0 0 0 0 0 2.7580 5.9613 -2.8231 H 0 0 0 0 0 0 2.5103 7.0490 1.9980 H 0 0 0 0 0 0 2.3184 5.7701 3.1078 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 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 23 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 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 1 0 0 0 20 45 1 0 0 0 21 22 2 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 28 1 0 0 0 26 29 1 0 0 0 27 46 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 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC02219657 > 13_S_21_12_8_14 > 27.3928 > 0.000115019 > 1 > 13_S_21_12_8_14 > 13_S_21_12_8_14 > ZINC02219657-527 $$$$ ZINC02221422 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.7633 -0.2464 -0.1152 C 0 0 0 0 0 0 -0.2683 0.0736 -0.1578 C 0 0 0 0 0 0 -0.1121 1.4793 -0.0453 O 0 0 0 0 0 0 1.1614 2.0102 -0.0798 C 0 0 0 0 0 0 2.3360 1.2250 -0.1882 C 0 0 0 0 0 0 3.6038 1.8325 -0.2143 C 0 0 0 0 0 0 3.7201 3.2349 -0.1407 C 0 0 0 0 0 0 2.5548 4.0198 -0.0298 C 0 0 0 0 0 0 1.2722 3.4172 0.0057 C 0 0 0 0 0 0 0.0965 4.1308 0.1211 O 0 0 0 0 0 0 0.1693 5.5371 0.2974 C 0 0 0 0 0 0 -1.2541 6.0740 0.4562 C 0 0 0 0 0 0 5.0947 3.8974 -0.1665 C 0 0 1 0 0 0 4.9632 4.9773 -0.2539 H 0 0 0 0 0 0 5.8883 3.6388 1.1124 C 0 0 0 0 0 0 7.0319 2.9138 1.0979 C 0 0 0 0 0 0 7.7426 2.6470 2.3237 C 0 0 0 0 0 0 7.2641 3.1131 3.4889 C 0 0 0 0 0 0 6.0709 3.8832 3.5148 N 0 0 0 0 0 0 5.4008 4.2341 2.3717 C 0 0 0 0 0 0 4.4492 5.0190 2.3987 O 0 0 0 0 0 0 5.5604 4.3529 4.8146 C 0 0 0 0 0 0 7.9916 2.8704 4.8065 C 0 0 0 0 0 0 7.5667 2.4126 -0.0664 O 0 0 0 0 0 0 7.0412 2.7684 -1.2836 C 0 0 0 0 0 0 5.8913 3.4699 -1.3869 C 0 0 0 0 0 0 5.3674 3.8722 -2.6537 C 0 0 0 0 0 0 4.9891 4.1993 -3.6985 N 0 0 0 0 0 0 7.8214 2.3264 -2.3348 N 0 0 0 0 0 0 -1.9374 -1.3190 -0.1984 H 0 0 0 0 0 0 -2.2073 0.0961 0.8197 H 0 0 0 0 0 0 -2.2889 0.2451 -0.9341 H 0 0 0 0 0 0 0.1566 -0.2835 -1.0972 H 0 0 0 0 0 0 0.2386 -0.4330 0.6649 H 0 0 0 0 0 0 2.2913 0.1493 -0.2500 H 0 0 0 0 0 0 4.4868 1.2139 -0.2907 H 0 0 0 0 0 0 2.6668 5.0905 0.0416 H 0 0 0 0 0 0 0.7548 5.7811 1.1855 H 0 0 0 0 0 0 0.6429 6.0050 -0.5669 H 0 0 0 0 0 0 -1.2515 7.1549 0.5949 H 0 0 0 0 0 0 -1.8548 5.8480 -0.4249 H 0 0 0 0 0 0 -1.7443 5.6241 1.3197 H 0 0 0 0 0 0 8.6566 2.0705 2.2943 H 0 0 0 0 0 0 4.5220 4.6864 4.7837 H 0 0 0 0 0 0 5.5858 3.5611 5.5625 H 0 0 0 0 0 0 6.1586 5.1908 5.1726 H 0 0 0 0 0 0 7.4756 2.1117 5.3960 H 0 0 0 0 0 0 9.0060 2.5124 4.6268 H 0 0 0 0 0 0 8.0804 3.7805 5.4001 H 0 0 0 0 0 0 7.5877 2.4868 -3.3069 H 0 0 0 0 0 0 8.6684 1.7991 -2.1716 H 0 0 0 0 0 0 1 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 13 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 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 12 42 1 0 0 0 13 14 1 0 0 0 13 26 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 43 1 0 0 0 18 19 1 0 0 0 18 23 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 47 1 0 0 0 23 48 1 0 0 0 23 49 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 3 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02221422 > 13_R_15_26_7_14 > 52.4665 > 8.07937e-05 > 1 > 13_R_15_26_7_14 > 13_R_15_26_7_14 > ZINC02221422-528 $$$$ ZINC02225165 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.5403 -1.2484 -5.6485 C 0 0 0 0 0 0 -2.3873 -0.6018 -4.8771 C 0 0 0 0 0 0 -2.3701 -1.1162 -3.5574 O 0 0 0 0 0 0 -1.4352 -0.6869 -2.6890 C 0 0 0 0 0 0 -0.5631 0.1268 -2.9953 O 0 0 0 0 0 0 -1.5900 -1.2777 -1.3219 C 0 0 0 0 0 0 -1.9304 -2.5809 -1.1634 C 0 0 0 0 0 0 -2.1790 -3.1274 0.0670 O 0 0 0 0 0 0 -2.2528 -2.3467 1.1883 C 0 0 0 0 0 0 -1.9332 -1.0212 1.1802 C 0 0 0 0 0 0 -1.4830 -0.3113 -0.1214 C 0 0 1 0 0 0 -0.0687 0.2337 0.0061 C 0 0 0 0 0 0 1.1143 -0.4857 0.2584 C 0 0 0 0 0 0 2.3289 0.2324 0.3244 C 0 0 0 0 0 0 2.3480 1.6362 0.1388 C 0 0 0 0 0 0 1.1526 2.3456 -0.1130 C 0 0 0 0 0 0 -0.0473 1.6127 -0.1709 C 0 0 0 0 0 0 -1.3547 2.0724 -0.4023 N 0 0 0 0 0 0 -2.2156 1.0349 -0.3755 C 0 0 0 0 0 0 -3.4361 1.1042 -0.5355 O 0 0 0 0 0 0 -1.7053 3.4683 -0.6557 C 0 0 0 0 0 0 -1.5478 3.8405 -2.0722 C 0 0 0 0 0 0 -1.4057 4.1243 -3.2511 C 0 0 0 0 0 0 -2.0932 -0.1491 2.4018 C 0 0 0 0 0 0 -1.4573 0.8872 2.6023 O 0 0 0 0 0 0 -3.0222 -0.5966 3.2782 O 0 0 0 0 0 0 -3.3022 0.1578 4.4455 C 0 0 0 0 0 0 -4.3776 -0.5636 5.2617 C 0 0 0 0 0 0 -2.6583 -3.1132 2.2659 N 0 0 0 0 0 0 -2.0555 -3.6479 -2.2416 C 0 0 0 0 0 0 -4.4974 -1.0324 -5.1730 H 0 0 0 0 0 0 -3.5817 -0.8729 -6.6708 H 0 0 0 0 0 0 -3.4229 -2.3313 -5.6928 H 0 0 0 0 0 0 -2.5114 0.4819 -4.8502 H 0 0 0 0 0 0 -1.4373 -0.8128 -5.3703 H 0 0 0 0 0 0 1.0946 -1.5573 0.3959 H 0 0 0 0 0 0 3.2522 -0.2948 0.5157 H 0 0 0 0 0 0 3.2854 2.1703 0.1890 H 0 0 0 0 0 0 1.1668 3.4155 -0.2586 H 0 0 0 0 0 0 -2.7411 3.6581 -0.3702 H 0 0 0 0 0 0 -1.0874 4.1291 -0.0485 H 0 0 0 0 0 0 -1.2745 4.3586 -4.2835 H 0 0 0 0 0 0 -2.3940 0.2759 5.0385 H 0 0 0 0 0 0 -3.6455 1.1555 4.1673 H 0 0 0 0 0 0 -5.2957 -0.6780 4.6848 H 0 0 0 0 0 0 -4.0422 -1.5553 5.5651 H 0 0 0 0 0 0 -4.6186 -0.0019 6.1643 H 0 0 0 0 0 0 -3.0021 -2.6400 3.0929 H 0 0 0 0 0 0 -3.0430 -4.0328 2.1050 H 0 0 0 0 0 0 -2.0102 -4.6444 -1.8015 H 0 0 0 0 0 0 -3.0091 -3.5549 -2.7618 H 0 0 0 0 0 0 -1.2477 -3.5711 -2.9698 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 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 30 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 24 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 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 3 0 0 0 23 42 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 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 29 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC02225165 > 11_R_19_10_6_12 > 34.0707 > 4.81581e-05 > 1 > 11_R_19_10_6_12 > 11_R_19_10_6_12 > ZINC02225165-529 $$$$ ZINC02228115 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6247 6.0943 -7.1389 C 0 0 0 0 0 0 -2.5464 5.1705 -5.9223 C 0 0 0 0 0 0 -2.5221 5.9744 -4.7524 O 0 0 0 0 0 0 -2.4477 5.3460 -3.5283 C 0 0 0 0 0 0 -2.4184 6.1730 -2.3885 C 0 0 0 0 0 0 -2.3448 5.6210 -1.0956 C 0 0 0 0 0 0 -2.2996 4.2228 -0.9235 C 0 0 0 0 0 0 -2.3302 3.3863 -2.0596 C 0 0 0 0 0 0 -2.4026 3.9408 -3.3520 C 0 0 0 0 0 0 -2.2337 3.6192 0.4759 C 0 0 1 0 0 0 -2.1672 4.4289 1.2046 H 0 0 0 0 0 0 -3.4807 2.8055 0.8150 C 0 0 0 0 0 0 -3.4163 1.4708 1.0270 C 0 0 0 0 0 0 -4.6172 0.7154 1.2777 C 0 0 0 0 0 0 -5.8116 1.3306 1.2709 C 0 0 0 0 0 0 -5.8927 2.7364 1.0522 N 0 0 0 0 0 0 -4.7689 3.5150 0.9231 C 0 0 0 0 0 0 -4.8343 4.7469 0.8968 O 0 0 0 0 0 0 -7.2206 3.3924 1.0025 C 0 0 0 0 0 0 -7.8600 3.3794 -0.4106 C 0 0 0 0 0 0 -9.2993 3.9128 -0.3517 C 0 0 0 0 0 0 -7.0460 4.1631 -1.4562 C 0 0 0 0 0 0 -7.0962 0.5510 1.5339 C 0 0 0 0 0 0 -2.2261 0.7813 1.0045 O 0 0 0 0 0 0 -1.0335 1.4524 0.8959 C 0 0 0 0 0 0 -0.9806 2.7805 0.6539 C 0 0 0 0 0 0 0.2623 3.4806 0.5751 C 0 0 0 0 0 0 1.2912 4.0122 0.5425 N 0 0 0 0 0 0 0.0511 0.6123 1.0605 N 0 0 0 0 0 0 -2.6459 5.5206 -8.0653 H 0 0 0 0 0 0 -3.5240 6.7094 -7.1032 H 0 0 0 0 0 0 -1.7638 6.7621 -7.1762 H 0 0 0 0 0 0 -1.6447 4.5592 -5.9833 H 0 0 0 0 0 0 -3.4119 4.5062 -5.9099 H 0 0 0 0 0 0 -2.4570 7.2456 -2.5097 H 0 0 0 0 0 0 -2.3372 6.2793 -0.2387 H 0 0 0 0 0 0 -2.3010 2.3122 -1.9447 H 0 0 0 0 0 0 -2.4239 3.2652 -4.1928 H 0 0 0 0 0 0 -4.5460 -0.3480 1.4584 H 0 0 0 0 0 0 -7.8956 2.9350 1.7237 H 0 0 0 0 0 0 -7.1666 4.4242 1.3542 H 0 0 0 0 0 0 -7.9150 2.3488 -0.7607 H 0 0 0 0 0 0 -9.3244 4.9523 -0.0221 H 0 0 0 0 0 0 -9.7794 3.8642 -1.3297 H 0 0 0 0 0 0 -9.9097 3.3301 0.3390 H 0 0 0 0 0 0 -6.8856 5.1959 -1.1435 H 0 0 0 0 0 0 -6.0673 3.7154 -1.6292 H 0 0 0 0 0 0 -7.5565 4.1855 -2.4193 H 0 0 0 0 0 0 -7.8657 0.7483 0.7896 H 0 0 0 0 0 0 -6.9078 -0.5230 1.5094 H 0 0 0 0 0 0 -7.4922 0.7873 2.5220 H 0 0 0 0 0 0 -0.0743 -0.3762 1.2311 H 0 0 0 0 0 0 1.0117 0.9269 1.0017 H 0 0 0 0 0 0 1 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 11 1 0 0 0 10 26 1 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 24 1 0 0 0 14 15 2 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 23 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 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 23 51 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 3 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02228115 > 10_R_12_26_7_11 > 55.6446 > 7.49578e-05 > 1 > 10_R_12_26_7_11 > 10_R_12_26_7_11 > ZINC02228115-530 $$$$ ZINC02230577 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.0416 1.6024 5.7238 C 0 0 0 0 0 0 -1.3997 0.2098 5.7137 C 0 0 0 0 0 0 -0.8172 -0.1586 4.3426 C 0 0 0 0 0 0 -0.1806 -1.5534 4.3272 C 0 0 0 0 0 0 0.3264 -1.7953 3.0286 O 0 0 0 0 0 0 0.9138 -2.9654 2.7358 C 0 0 0 0 0 0 1.0396 -3.8659 3.5721 O 0 0 0 0 0 0 1.3910 -3.0621 1.3083 C 0 0 0 0 0 0 2.3955 -3.9269 1.0003 C 0 0 0 0 0 0 2.8269 -4.1319 -0.2811 O 0 0 0 0 0 0 2.1553 -3.5969 -1.3473 C 0 0 0 0 0 0 1.1277 -2.7233 -1.1945 C 0 0 0 0 0 0 0.6313 -2.2808 0.2023 C 0 0 2 0 0 0 0.7780 -0.7748 0.3724 C 0 0 0 0 0 0 1.9627 -0.0154 0.3789 C 0 0 0 0 0 0 1.8565 1.3813 0.5637 C 0 0 0 0 0 0 0.5908 1.9931 0.7365 C 0 0 0 0 0 0 -0.5907 1.2188 0.7283 C 0 0 0 0 0 0 -0.4624 -0.1696 0.5440 C 0 0 0 0 0 0 -1.4653 -1.1485 0.5135 N 0 0 0 0 0 0 -0.9147 -2.3662 0.3360 C 0 0 0 0 0 0 -1.5298 -3.4319 0.2778 O 0 0 0 0 0 0 -2.8865 -0.8546 0.6536 C 0 0 0 0 0 0 0.3414 -2.2500 -2.3791 C 0 0 0 0 0 0 -0.0987 -1.1063 -2.5039 O 0 0 0 0 0 0 0.1322 -3.2139 -3.2954 O 0 0 0 0 0 0 -0.6293 -2.9266 -4.4550 C 0 0 0 0 0 0 -0.6951 -4.1805 -5.3302 C 0 0 0 0 0 0 2.7661 -4.1011 -2.6473 C 0 0 0 0 0 0 3.1297 -4.6979 1.8833 N 0 0 0 0 0 0 -2.4454 1.8379 6.7090 H 0 0 0 0 0 0 -1.3143 2.3748 5.4710 H 0 0 0 0 0 0 -2.8605 1.6660 5.0065 H 0 0 0 0 0 0 -2.1440 -0.5323 6.0062 H 0 0 0 0 0 0 -0.6125 0.1700 6.4679 H 0 0 0 0 0 0 -0.0697 0.5799 4.0488 H 0 0 0 0 0 0 -1.6028 -0.1157 3.5879 H 0 0 0 0 0 0 -0.9202 -2.3130 4.5850 H 0 0 0 0 0 0 0.6274 -1.6138 5.0578 H 0 0 0 0 0 0 2.9262 -0.4870 0.2475 H 0 0 0 0 0 0 2.7501 1.9884 0.5715 H 0 0 0 0 0 0 0.5281 3.0627 0.8743 H 0 0 0 0 0 0 -1.5574 1.6821 0.8603 H 0 0 0 0 0 0 -3.2230 -0.2403 -0.1815 H 0 0 0 0 0 0 -3.4901 -1.7633 0.6685 H 0 0 0 0 0 0 -3.0729 -0.3127 1.5802 H 0 0 0 0 0 0 -1.6341 -2.6116 -4.1693 H 0 0 0 0 0 0 -0.1705 -2.1049 -5.0069 H 0 0 0 0 0 0 -1.1649 -5.0061 -4.7949 H 0 0 0 0 0 0 -1.2757 -3.9932 -6.2333 H 0 0 0 0 0 0 0.3025 -4.4996 -5.6324 H 0 0 0 0 0 0 2.8660 -3.2967 -3.3764 H 0 0 0 0 0 0 3.7610 -4.5104 -2.4693 H 0 0 0 0 0 0 2.1515 -4.8927 -3.0765 H 0 0 0 0 0 0 3.6847 -5.4644 1.5320 H 0 0 0 0 0 0 2.7525 -4.8357 2.8163 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 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 24 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 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 23 1 0 0 0 21 22 2 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 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 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC02230577 > 13_R_21_8_12_14 > 37.6592 > 0.000115324 > 1 > 13_R_21_8_12_14 > 13_R_21_8_12_14 > ZINC02230577-531 $$$$ ZINC02232628 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.9199 7.2645 4.7713 C 0 0 0 0 0 0 2.6574 6.9624 3.9548 C 0 0 0 0 0 0 2.6936 5.5725 3.3037 C 0 0 0 0 0 0 1.4291 5.2759 2.4886 C 0 0 0 0 0 0 1.5338 3.9799 1.9244 O 0 0 0 0 0 0 0.5207 3.4989 1.1685 C 0 0 0 0 0 0 -0.4827 4.1698 0.9190 O 0 0 0 0 0 0 0.7429 2.0884 0.6835 C 0 0 0 0 0 0 1.9939 1.5886 0.4764 C 0 0 0 0 0 0 2.2146 0.2894 0.1093 O 0 0 0 0 0 0 1.1929 -0.6212 0.0818 C 0 0 0 0 0 0 -0.1037 -0.2651 0.2481 C 0 0 0 0 0 0 -0.5174 1.1986 0.5370 C 0 0 2 0 0 0 -1.4517 1.7389 -0.5404 C 0 0 0 0 0 0 -1.1927 1.9043 -1.9135 C 0 0 0 0 0 0 -2.2276 2.4182 -2.7276 C 0 0 0 0 0 0 -3.4862 2.7562 -2.1710 C 0 0 0 0 0 0 -3.7332 2.5866 -0.7901 C 0 0 0 0 0 0 -2.6898 2.0728 -0.0032 C 0 0 0 0 0 0 -2.6800 1.8057 1.3650 N 0 0 0 0 0 0 -1.4915 1.3215 1.7424 C 0 0 0 0 0 0 -1.1921 1.0166 2.8938 O 0 0 0 0 0 0 -1.1414 -1.3406 0.3354 C 0 0 0 0 0 0 -0.9812 -2.4126 0.9225 O 0 0 0 0 0 0 -2.2890 -1.0105 -0.2741 O 0 0 0 0 0 0 -3.3894 -1.8973 -0.2344 C 0 0 0 0 0 0 -4.5659 -1.2946 -0.9702 C 0 0 0 0 0 0 -5.1652 -1.8551 -2.0318 C 0 0 0 0 0 0 1.7393 -2.0172 -0.1794 C 0 0 0 0 0 0 3.1987 2.2625 0.5647 N 0 0 0 0 0 0 4.0517 6.5426 5.5781 H 0 0 0 0 0 0 4.8129 7.2353 4.1461 H 0 0 0 0 0 0 3.8639 8.2561 5.2215 H 0 0 0 0 0 0 2.5362 7.7248 3.1840 H 0 0 0 0 0 0 1.7831 7.0394 4.6029 H 0 0 0 0 0 0 2.8102 4.8102 4.0753 H 0 0 0 0 0 0 3.5673 5.4954 2.6555 H 0 0 0 0 0 0 1.3065 6.0152 1.6955 H 0 0 0 0 0 0 0.5460 5.3288 3.1273 H 0 0 0 0 0 0 -0.2309 1.6454 -2.3324 H 0 0 0 0 0 0 -2.0558 2.5558 -3.7854 H 0 0 0 0 0 0 -4.2642 3.1496 -2.8087 H 0 0 0 0 0 0 -4.6899 2.8448 -0.3608 H 0 0 0 0 0 0 -3.4505 1.9941 1.9847 H 0 0 0 0 0 0 -3.1169 -2.8522 -0.6864 H 0 0 0 0 0 0 -3.6760 -2.0888 0.8007 H 0 0 0 0 0 0 -4.9230 -0.3466 -0.5946 H 0 0 0 0 0 0 -4.8291 -2.8007 -2.4325 H 0 0 0 0 0 0 -6.0014 -1.3732 -2.5170 H 0 0 0 0 0 0 1.1736 -2.5202 -0.9640 H 0 0 0 0 0 0 2.7814 -1.9714 -0.4964 H 0 0 0 0 0 0 1.6907 -2.6206 0.7276 H 0 0 0 0 0 0 4.0570 1.7305 0.5806 H 0 0 0 0 0 0 3.2249 3.1302 1.0862 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 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 23 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 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 21 22 2 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 45 1 0 0 0 26 46 1 0 0 0 27 28 2 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 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02232628 > 13_S_21_12_8_14 > 26.2568 > 7.46398e-05 > 1 > 13_S_21_12_8_14 > 13_S_21_12_8_14 > ZINC02232628-532 $$$$ ZINC02235432 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.4822 10.6936 1.3875 C 0 0 0 0 0 0 -1.4804 9.9623 0.4816 C 0 0 0 0 0 0 -1.3728 8.4359 0.5996 C 0 0 0 0 0 0 -2.3686 7.7028 -0.3071 C 0 0 0 0 0 0 -2.1977 6.3108 -0.1205 O 0 0 0 0 0 0 -2.9179 5.4360 -0.8389 C 0 0 0 0 0 0 -3.7546 5.8011 -1.6717 O 0 0 0 0 0 0 -2.6054 3.9933 -0.5294 C 0 0 0 0 0 0 -3.5421 3.0399 -0.7870 C 0 0 0 0 0 0 -3.3051 1.7036 -0.6149 O 0 0 0 0 0 0 -2.0539 1.2423 -0.3054 C 0 0 0 0 0 0 -1.0216 2.0764 -0.0261 C 0 0 0 0 0 0 -1.1727 3.6136 -0.0674 C 0 0 2 0 0 0 -0.8170 4.2300 1.2817 C 0 0 0 0 0 0 -1.4674 4.0552 2.5171 C 0 0 0 0 0 0 -0.9558 4.7437 3.6404 C 0 0 0 0 0 0 0.1791 5.5838 3.5195 C 0 0 0 0 0 0 0.8231 5.7512 2.2729 C 0 0 0 0 0 0 0.2955 5.0567 1.1724 C 0 0 0 0 0 0 0.7276 5.0665 -0.1531 N 0 0 0 0 0 0 -0.0551 4.2897 -0.9104 C 0 0 0 0 0 0 0.0864 4.1183 -2.1184 O 0 0 0 0 0 0 0.3540 1.5328 0.1936 C 0 0 0 0 0 0 1.1236 1.9337 1.0679 O 0 0 0 0 0 0 0.6795 0.5669 -0.6938 O 0 0 0 0 0 0 1.9655 -0.0363 -0.6828 C 0 0 0 0 0 0 1.7936 -1.4994 -1.1065 C 0 0 0 0 0 0 2.8945 0.7347 -1.6316 C 0 0 0 0 0 0 -2.0472 -0.2798 -0.2935 C 0 0 0 0 0 0 -4.8362 3.2440 -1.2309 N 0 0 0 0 0 0 -0.5823 11.7745 1.2841 H 0 0 0 0 0 0 -0.6450 10.4451 2.4368 H 0 0 0 0 0 0 0.5460 10.4310 1.1366 H 0 0 0 0 0 0 -1.3138 10.2617 -0.5541 H 0 0 0 0 0 0 -2.4938 10.2777 0.7337 H 0 0 0 0 0 0 -1.5409 8.1335 1.6343 H 0 0 0 0 0 0 -0.3601 8.1188 0.3480 H 0 0 0 0 0 0 -2.1942 7.9626 -1.3524 H 0 0 0 0 0 0 -3.3928 7.9860 -0.0601 H 0 0 0 0 0 0 -2.3327 3.4138 2.6032 H 0 0 0 0 0 0 -1.4348 4.6262 4.6018 H 0 0 0 0 0 0 0.5568 6.1004 4.3897 H 0 0 0 0 0 0 1.6872 6.3915 2.1753 H 0 0 0 0 0 0 1.5224 5.5869 -0.4859 H 0 0 0 0 0 0 2.3861 -0.0233 0.3243 H 0 0 0 0 0 0 1.3650 -1.5745 -2.1063 H 0 0 0 0 0 0 2.7503 -2.0219 -1.1108 H 0 0 0 0 0 0 1.1312 -2.0272 -0.4199 H 0 0 0 0 0 0 3.8870 0.2851 -1.6612 H 0 0 0 0 0 0 2.5000 0.7486 -2.6481 H 0 0 0 0 0 0 3.0114 1.7695 -1.3079 H 0 0 0 0 0 0 -1.4855 -0.6671 0.5569 H 0 0 0 0 0 0 -3.0641 -0.6666 -0.2223 H 0 0 0 0 0 0 -1.6057 -0.6663 -1.2124 H 0 0 0 0 0 0 -5.3566 2.4679 -1.6128 H 0 0 0 0 0 0 -5.0541 4.1468 -1.6422 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 30 1 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 23 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 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 21 22 2 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 28 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 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC02235432 > 13_S_21_12_8_14 > 24.1632 > 6.92942e-05 > 1 > 13_S_21_12_8_14 > 13_S_21_12_8_14 > ZINC02235432-533 $$$$ ZINC02236597 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -13.6419 -1.4489 0.0993 C 0 0 0 0 0 0 -12.2147 -0.9553 -0.1787 C 0 0 0 0 0 0 -11.2433 -1.1479 1.0039 C 0 0 1 0 0 0 -11.7184 -0.7243 1.8902 H 0 0 0 0 0 0 -10.9565 -2.6288 1.3037 C 0 0 0 0 0 0 -9.9475 -0.3802 0.7761 C 0 0 0 0 0 0 -9.5803 0.6637 1.6519 C 0 0 0 0 0 0 -8.3843 1.3778 1.4477 C 0 0 0 0 0 0 -7.5411 1.0543 0.3611 C 0 0 0 0 0 0 -7.9064 0.0093 -0.5167 C 0 0 0 0 0 0 -9.1029 -0.7025 -0.3085 C 0 0 0 0 0 0 -6.3284 1.7780 0.1518 N 0 0 0 0 0 0 -5.1633 1.2413 0.6175 C 0 0 0 0 0 0 -5.1627 0.1543 1.2076 O 0 0 0 0 0 0 -3.9153 1.9945 0.3834 C 0 0 0 0 0 0 -2.7403 1.4711 0.8257 C 0 0 0 0 0 0 -1.3548 1.9500 0.6697 C 0 0 0 0 0 0 -0.5263 1.9962 1.8102 C 0 0 0 0 0 0 0.8097 2.4244 1.7041 C 0 0 0 0 0 0 1.3225 2.8070 0.4530 C 0 0 0 0 0 0 0.5194 2.7651 -0.7017 C 0 0 0 0 0 0 -0.8204 2.3194 -0.5859 C 0 0 0 0 0 0 1.1143 3.1643 -1.8812 O 0 0 0 0 0 0 0.2880 3.3094 -3.0268 C 0 0 0 0 0 0 1.1381 3.8788 -4.1636 C 0 0 0 0 0 0 2.6104 3.2275 0.3332 O 0 0 0 0 0 0 -4.0465 3.2995 -0.2872 C 0 0 0 0 0 0 -3.1316 4.0865 -0.5166 O 0 0 0 0 0 0 -5.2747 3.6525 -0.6752 N 0 0 0 0 0 0 -6.4087 2.9681 -0.4994 C 0 0 0 0 0 0 -7.4583 3.4427 -0.9285 O 0 0 0 0 0 0 -14.2993 -1.2167 -0.7389 H 0 0 0 0 0 0 -13.6740 -2.5281 0.2476 H 0 0 0 0 0 0 -14.0595 -0.9734 0.9872 H 0 0 0 0 0 0 -12.2695 0.1089 -0.4139 H 0 0 0 0 0 0 -11.8247 -1.4402 -1.0742 H 0 0 0 0 0 0 -10.5061 -3.1337 0.4492 H 0 0 0 0 0 0 -10.2689 -2.7261 2.1445 H 0 0 0 0 0 0 -11.8650 -3.1692 1.5672 H 0 0 0 0 0 0 -10.2145 0.9241 2.4867 H 0 0 0 0 0 0 -8.1202 2.1744 2.1276 H 0 0 0 0 0 0 -7.2719 -0.2530 -1.3502 H 0 0 0 0 0 0 -9.3697 -1.4998 -0.9863 H 0 0 0 0 0 0 -2.7813 0.5105 1.3210 H 0 0 0 0 0 0 -0.9119 1.7050 2.7766 H 0 0 0 0 0 0 1.4411 2.4620 2.5796 H 0 0 0 0 0 0 -1.4573 2.2603 -1.4538 H 0 0 0 0 0 0 -0.1217 2.3430 -3.3243 H 0 0 0 0 0 0 -0.5438 3.9843 -2.8163 H 0 0 0 0 0 0 1.9702 3.2152 -4.3997 H 0 0 0 0 0 0 0.5441 4.0071 -5.0685 H 0 0 0 0 0 0 1.5501 4.8512 -3.8930 H 0 0 0 0 0 0 2.7626 3.4483 -0.5760 H 0 0 0 0 0 0 -5.3600 4.5403 -1.1435 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 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 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 30 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 27 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 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 47 1 0 0 0 23 24 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 25 52 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 M END > ZINC02236597 > 3_R_6_2_5_4 > -12.2291 > 5.90824e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC02236597-534 $$$$ ZINC02237323 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.7318 6.6435 8.0758 C 0 0 0 0 0 0 -3.6340 5.6999 7.5667 C 0 0 0 0 0 0 -4.1227 4.2539 7.3899 C 0 0 0 0 0 0 -3.0179 3.3375 6.8832 C 0 0 0 0 0 0 -2.1648 2.6189 7.7617 C 0 0 0 0 0 0 -1.1205 1.8421 7.2104 C 0 0 0 0 0 0 -0.9654 1.7803 5.8093 C 0 0 0 0 0 0 -0.0811 1.1319 4.8488 C 0 0 0 0 0 0 -0.5433 1.5507 3.5807 C 0 0 0 0 0 0 0.1061 1.0946 2.4401 C 0 0 0 0 0 0 1.1528 0.2693 2.5701 N 0 0 0 0 0 0 1.5099 -0.0660 3.8105 C 0 0 0 0 0 0 0.9663 0.3089 4.9765 N 0 0 0 0 0 0 -0.2969 1.4613 1.2181 N 0 0 0 0 0 0 0.4291 1.2775 -0.0244 C 0 0 0 0 0 0 -0.4460 1.7022 -1.2045 C 0 0 0 0 0 0 -0.9059 3.0205 -0.9472 O 0 0 0 0 0 0 -1.7383 3.5222 -1.9806 C 0 0 0 0 0 0 -2.1271 4.9671 -1.6424 C 0 0 0 0 0 0 -1.1140 5.8539 -2.0752 O 0 0 0 0 0 0 -1.6252 2.3944 3.7046 O 0 0 0 0 0 0 -1.8954 2.5452 5.0501 C 0 0 0 0 0 0 -2.9006 3.3208 5.5372 N 0 0 0 0 0 0 -0.1660 1.0779 8.1100 C 0 0 0 0 0 0 -0.1866 1.5585 9.5766 C 0 0 0 0 0 0 -1.5425 1.7272 9.9784 O 0 0 0 0 0 0 -2.3048 2.7043 9.2763 C 0 0 0 0 0 0 0.3627 0.4638 10.5046 C 0 0 0 0 0 0 0.6222 2.8565 9.7806 C 0 0 0 0 0 0 -5.5738 6.6784 7.3836 H 0 0 0 0 0 0 -5.1090 6.3251 9.0481 H 0 0 0 0 0 0 -4.3511 7.6595 8.1844 H 0 0 0 0 0 0 -2.7914 5.7182 8.2585 H 0 0 0 0 0 0 -3.2535 6.0676 6.6125 H 0 0 0 0 0 0 -4.9419 4.2354 6.6693 H 0 0 0 0 0 0 -4.5502 3.8766 8.3166 H 0 0 0 0 0 0 2.3567 -0.7313 3.8863 H 0 0 0 0 0 0 -1.0091 2.1784 1.1807 H 0 0 0 0 0 0 0.7335 0.2350 -0.1289 H 0 0 0 0 0 0 1.3395 1.8775 0.0068 H 0 0 0 0 0 0 0.1295 1.6672 -2.1310 H 0 0 0 0 0 0 -1.2916 1.0207 -1.3129 H 0 0 0 0 0 0 -1.2511 3.4659 -2.9559 H 0 0 0 0 0 0 -2.6383 2.9073 -2.0308 H 0 0 0 0 0 0 -3.0511 5.2335 -2.1570 H 0 0 0 0 0 0 -2.3088 5.0791 -0.5725 H 0 0 0 0 0 0 -1.2617 6.7009 -1.6833 H 0 0 0 0 0 0 -0.4665 0.0308 8.0577 H 0 0 0 0 0 0 0.8469 1.1244 7.7078 H 0 0 0 0 0 0 -3.3436 2.5495 9.5648 H 0 0 0 0 0 0 -2.0275 3.7043 9.6107 H 0 0 0 0 0 0 1.3994 0.2233 10.2675 H 0 0 0 0 0 0 0.3239 0.7767 11.5484 H 0 0 0 0 0 0 -0.2185 -0.4552 10.4205 H 0 0 0 0 0 0 0.2939 3.6548 9.1151 H 0 0 0 0 0 0 0.5309 3.2197 10.8046 H 0 0 0 0 0 0 1.6819 2.6931 9.5822 H 0 0 0 0 0 0 1 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 23 2 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 22 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 21 1 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 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 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 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC02237323 > -94.7133 > 0.000106226 > 1 > ZINC02237323-535 $$$$ ZINC02239076 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.0254 1.4755 -2.5420 C 0 0 0 0 0 0 -0.6698 1.8989 -1.2436 C 0 0 0 0 0 0 0.0247 1.3290 0.0043 C 0 0 0 0 0 0 -0.6622 1.7291 1.2317 N 0 0 0 0 0 0 -1.7084 0.8655 1.8328 C 0 0 2 0 0 0 -2.5128 0.7268 1.1089 H 0 0 0 0 0 0 -2.1391 1.7110 2.9799 C 0 0 0 0 0 0 -2.9964 1.7505 4.0374 C 0 0 0 0 0 0 -2.7362 2.9583 4.6633 N 0 0 0 0 0 0 -3.2034 3.2910 5.4986 H 0 0 0 0 0 0 -1.7549 3.6796 4.0549 N 0 0 0 0 0 0 -1.4151 2.8975 3.0390 C 0 0 0 0 0 0 -0.4543 2.8915 1.9002 C 0 0 0 0 0 0 0.3550 3.7786 1.6296 O 0 0 0 0 0 0 -3.9926 0.8109 4.5276 C 0 0 0 0 0 0 -5.3396 0.9618 4.1377 C 0 0 0 0 0 0 -6.3231 0.0626 4.5944 C 0 0 0 0 0 0 -5.9628 -0.9966 5.4488 C 0 0 0 0 0 0 -4.6207 -1.1549 5.8426 C 0 0 0 0 0 0 -3.6368 -0.2591 5.3830 C 0 0 0 0 0 0 -2.3437 -0.4467 5.7778 O 0 0 0 0 0 0 -1.2230 -0.4849 2.3479 C 0 0 0 0 0 0 0.1040 -0.6730 2.7921 C 0 0 0 0 0 0 0.5278 -1.9294 3.2874 C 0 0 0 0 0 0 -0.4008 -2.9940 3.3378 C 0 0 0 0 0 0 -1.7377 -2.8167 2.9180 C 0 0 0 0 0 0 -2.1370 -1.5546 2.4182 C 0 0 0 0 0 0 -2.5819 -3.9037 3.0114 O 0 0 0 0 0 0 -3.9707 -3.6956 2.8057 C 0 0 0 0 0 0 -0.0097 -4.2133 3.8266 O 0 0 0 0 0 0 0.5878 -5.0400 2.8436 C 0 0 0 0 0 0 1.8099 -2.1849 3.7291 O 0 0 0 0 0 0 2.7358 -1.1102 3.7828 C 0 0 0 0 0 0 0.0325 0.3908 -2.6533 H 0 0 0 0 0 0 -0.4837 1.8945 -3.4105 H 0 0 0 0 0 0 1.0593 1.8221 -2.5669 H 0 0 0 0 0 0 -1.7103 1.5729 -1.2725 H 0 0 0 0 0 0 -0.6888 2.9889 -1.1894 H 0 0 0 0 0 0 0.0611 0.2405 -0.0540 H 0 0 0 0 0 0 1.0620 1.6673 0.0443 H 0 0 0 0 0 0 -5.6193 1.7744 3.4827 H 0 0 0 0 0 0 -7.3533 0.1865 4.2918 H 0 0 0 0 0 0 -6.7131 -1.6883 5.8041 H 0 0 0 0 0 0 -4.3405 -1.9693 6.4956 H 0 0 0 0 0 0 -1.7218 0.0827 5.2990 H 0 0 0 0 0 0 0.7896 0.1584 2.7506 H 0 0 0 0 0 0 -3.1505 -1.3840 2.0902 H 0 0 0 0 0 0 -4.1830 -3.4279 1.7702 H 0 0 0 0 0 0 -4.5078 -4.6185 3.0240 H 0 0 0 0 0 0 -4.3627 -2.9224 3.4675 H 0 0 0 0 0 0 0.8594 -5.9971 3.2881 H 0 0 0 0 0 0 -0.1022 -5.2348 2.0213 H 0 0 0 0 0 0 1.4946 -4.5878 2.4399 H 0 0 0 0 0 0 3.6791 -1.4699 4.1934 H 0 0 0 0 0 0 2.9409 -0.7106 2.7888 H 0 0 0 0 0 0 2.3797 -0.3079 4.4306 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 3 39 1 0 0 0 3 40 1 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 5 22 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 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 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 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 32 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02239076 > 5_S_4_7_22_6 > 67.2601 > 0.00011758 > 1 > 5_S_4_7_22_6 > 5_S_4_7_22_6 > ZINC02239076-536 $$$$ ZINC02239076 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.0235 1.4526 -2.5282 C 0 0 0 0 0 0 -0.6804 1.8609 -1.2296 C 0 0 0 0 0 0 0.0337 1.3162 0.0184 C 0 0 0 0 0 0 -0.6606 1.7022 1.2452 N 0 0 0 0 0 0 -1.6926 0.8198 1.8632 C 0 0 2 0 0 0 -2.5019 0.6617 1.1487 H 0 0 0 0 0 0 -2.1226 1.6848 3.0007 C 0 0 0 0 0 0 -3.0217 1.8129 4.0973 C 0 0 0 0 0 0 -2.8346 2.9953 4.7128 N 0 0 0 0 0 0 -1.4817 4.5493 4.2610 H 0 0 0 0 0 0 -1.8346 3.6280 4.0330 N 0 0 0 0 0 0 -1.4345 2.8192 3.0104 C 0 0 0 0 0 0 -0.4853 2.8671 1.9187 C 0 0 0 0 0 0 0.2875 3.7914 1.6733 O 0 0 0 0 0 0 -4.0507 0.8862 4.5654 C 0 0 0 0 0 0 -5.4013 1.1926 4.2964 C 0 0 0 0 0 0 -6.4298 0.3205 4.7032 C 0 0 0 0 0 0 -6.1111 -0.8670 5.3880 C 0 0 0 0 0 0 -4.7670 -1.1748 5.6709 C 0 0 0 0 0 0 -3.7363 -0.3040 5.2675 C 0 0 0 0 0 0 -2.4506 -0.6404 5.5804 O 0 0 0 0 0 0 -1.1693 -0.5184 2.3728 C 0 0 0 0 0 0 0.1621 -0.6697 2.8178 C 0 0 0 0 0 0 0.6291 -1.9217 3.2843 C 0 0 0 0 0 0 -0.2589 -3.0199 3.3065 C 0 0 0 0 0 0 -1.6030 -2.8793 2.8909 C 0 0 0 0 0 0 -2.0454 -1.6207 2.4185 C 0 0 0 0 0 0 -2.4138 -3.9932 2.9617 O 0 0 0 0 0 0 -3.8153 -3.8102 2.8313 C 0 0 0 0 0 0 0.1935 -4.2295 3.7670 O 0 0 0 0 0 0 0.5365 -5.1311 2.7292 C 0 0 0 0 0 0 1.9207 -2.1455 3.7151 O 0 0 0 0 0 0 2.8100 -1.0425 3.7951 C 0 0 0 0 0 0 0.0618 0.3680 -2.6347 H 0 0 0 0 0 0 -0.5004 1.8521 -3.3972 H 0 0 0 0 0 0 1.0467 1.8288 -2.5581 H 0 0 0 0 0 0 -1.7108 1.5036 -1.2543 H 0 0 0 0 0 0 -0.7318 2.9500 -1.1801 H 0 0 0 0 0 0 0.0991 0.2287 -0.0343 H 0 0 0 0 0 0 1.0611 1.6834 0.0544 H 0 0 0 0 0 0 -5.6447 2.1074 3.7756 H 0 0 0 0 0 0 -7.4614 0.5651 4.4941 H 0 0 0 0 0 0 -6.8956 -1.5380 5.7060 H 0 0 0 0 0 0 -4.5219 -2.0813 6.2055 H 0 0 0 0 0 0 -1.8185 0.0293 5.3677 H 0 0 0 0 0 0 0.8198 0.1842 2.7932 H 0 0 0 0 0 0 -3.0643 -1.4792 2.0929 H 0 0 0 0 0 0 -4.0852 -3.5214 1.8150 H 0 0 0 0 0 0 -4.3219 -4.7494 3.0523 H 0 0 0 0 0 0 -4.1890 -3.0621 3.5314 H 0 0 0 0 0 0 0.9270 -6.0520 3.1616 H 0 0 0 0 0 0 -0.3289 -5.3892 2.1178 H 0 0 0 0 0 0 1.3080 -4.7100 2.0831 H 0 0 0 0 0 0 3.7655 -1.3810 4.1957 H 0 0 0 0 0 0 2.9998 -0.6114 2.8113 H 0 0 0 0 0 0 2.4283 -0.2694 4.4635 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 3 39 1 0 0 0 3 40 1 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 5 22 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 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 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 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 32 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02239076 > 5_S_4_7_22_6 > 63.4753 > 0.000121488 > 1 > 5_S_4_7_22_6 > 5_S_4_7_22_6 > ZINC02239076-537 $$$$ ZINC02239076 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 0.0235 1.4526 -2.5282 C 0 0 0 0 0 0 -0.6804 1.8609 -1.2296 C 0 0 0 0 0 0 0.0337 1.3162 0.0184 C 0 0 0 0 0 0 -0.6606 1.7022 1.2452 N 0 0 0 0 0 0 -1.6926 0.8198 1.8632 C 0 0 2 0 0 0 -2.5019 0.6617 1.1487 H 0 0 0 0 0 0 -2.1226 1.6848 3.0007 C 0 0 0 0 0 0 -3.0217 1.8129 4.0973 C 0 0 0 0 0 0 -2.8346 2.9953 4.7128 N 0 0 0 0 0 0 -1.4817 4.5493 4.2610 H 0 0 0 0 0 0 -1.8346 3.6280 4.0330 N 0 0 0 0 0 0 -1.4345 2.8192 3.0104 C 0 0 0 0 0 0 -0.4853 2.8671 1.9187 C 0 0 0 0 0 0 0.2875 3.7914 1.6733 O 0 0 0 0 0 0 -4.0507 0.8862 4.5654 C 0 0 0 0 0 0 -5.4013 1.1926 4.2964 C 0 0 0 0 0 0 -6.4298 0.3205 4.7032 C 0 0 0 0 0 0 -6.1111 -0.8670 5.3880 C 0 0 0 0 0 0 -4.7670 -1.1748 5.6709 C 0 0 0 0 0 0 -3.7363 -0.3040 5.2675 C 0 0 0 0 0 0 -2.4506 -0.6404 5.5804 O 0 0 0 0 0 0 -1.1693 -0.5184 2.3728 C 0 0 0 0 0 0 0.1621 -0.6697 2.8178 C 0 0 0 0 0 0 0.6291 -1.9217 3.2843 C 0 0 0 0 0 0 -0.2589 -3.0199 3.3065 C 0 0 0 0 0 0 -1.6030 -2.8793 2.8909 C 0 0 0 0 0 0 -2.0454 -1.6207 2.4185 C 0 0 0 0 0 0 -2.4138 -3.9932 2.9617 O 0 0 0 0 0 0 -3.8153 -3.8102 2.8313 C 0 0 0 0 0 0 0.1935 -4.2295 3.7670 O 0 0 0 0 0 0 0.5365 -5.1311 2.7292 C 0 0 0 0 0 0 1.9207 -2.1455 3.7151 O 0 0 0 0 0 0 2.8100 -1.0425 3.7951 C 0 0 0 0 0 0 0.0618 0.3680 -2.6347 H 0 0 0 0 0 0 -0.5004 1.8521 -3.3972 H 0 0 0 0 0 0 1.0467 1.8288 -2.5581 H 0 0 0 0 0 0 -1.7108 1.5036 -1.2543 H 0 0 0 0 0 0 -0.7318 2.9500 -1.1801 H 0 0 0 0 0 0 0.0991 0.2287 -0.0343 H 0 0 0 0 0 0 1.0611 1.6834 0.0544 H 0 0 0 0 0 0 -5.6447 2.1074 3.7756 H 0 0 0 0 0 0 -7.4614 0.5651 4.4941 H 0 0 0 0 0 0 -6.8956 -1.5380 5.7060 H 0 0 0 0 0 0 -4.5219 -2.0813 6.2055 H 0 0 0 0 0 0 -1.8185 0.0293 5.3677 H 0 0 0 0 0 0 0.8198 0.1842 2.7932 H 0 0 0 0 0 0 -3.0643 -1.4792 2.0929 H 0 0 0 0 0 0 -4.0852 -3.5214 1.8150 H 0 0 0 0 0 0 -4.3219 -4.7494 3.0523 H 0 0 0 0 0 0 -4.1890 -3.0621 3.5314 H 0 0 0 0 0 0 0.9270 -6.0520 3.1616 H 0 0 0 0 0 0 -0.3289 -5.3892 2.1178 H 0 0 0 0 0 0 1.3080 -4.7100 2.0831 H 0 0 0 0 0 0 3.7655 -1.3810 4.1957 H 0 0 0 0 0 0 2.9998 -0.6114 2.8113 H 0 0 0 0 0 0 2.4283 -0.2694 4.4635 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 3 39 1 0 0 0 3 40 1 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 5 22 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 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 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 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 32 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02239076 > 5_S_4_7_22_6 > 63.4753 > 0.000121488 > 1 > 5_S_4_7_22_6 > 5_S_4_7_22_6 > ZINC02239076-538 $$$$ ZINC02239079 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.2789 -3.6867 -2.4150 C 0 0 0 0 0 0 -2.7508 -3.7785 -2.3470 C 0 0 0 0 0 0 -2.2718 -4.7186 -1.2258 C 0 0 0 0 0 0 -0.8142 -4.8482 -1.1779 N 0 0 0 0 0 0 -0.0395 -4.2817 -0.0456 C 0 0 1 0 0 0 -0.4357 -4.6829 0.8883 H 0 0 0 0 0 0 1.3197 -4.8135 -0.3425 C 0 0 0 0 0 0 2.6136 -4.7785 0.0849 C 0 0 0 0 0 0 3.3087 -5.5503 -0.8335 N 0 0 0 0 0 0 4.3038 -5.7355 -0.8014 H 0 0 0 0 0 0 2.5194 -6.0587 -1.8195 N 0 0 0 0 0 0 1.3240 -5.5790 -1.5032 C 0 0 0 0 0 0 -0.0704 -5.5998 -2.0296 C 0 0 0 0 0 0 -0.4566 -6.2085 -3.0272 O 0 0 0 0 0 0 3.2554 -4.1074 1.2099 C 0 0 0 0 0 0 4.3829 -3.2893 0.9817 C 0 0 0 0 0 0 4.9972 -2.5982 2.0441 C 0 0 0 0 0 0 4.4874 -2.7215 3.3499 C 0 0 0 0 0 0 3.3675 -3.5389 3.5909 C 0 0 0 0 0 0 2.7546 -4.2318 2.5295 C 0 0 0 0 0 0 1.6818 -5.0317 2.8022 O 0 0 0 0 0 0 0.0167 -2.7611 0.0160 C 0 0 0 0 0 0 0.0770 -2.1294 1.2737 C 0 0 0 0 0 0 0.1768 -0.7214 1.3720 C 0 0 0 0 0 0 0.2078 0.0457 0.1856 C 0 0 0 0 0 0 0.1553 -0.5709 -1.0849 C 0 0 0 0 0 0 0.0727 -1.9816 -1.1583 C 0 0 0 0 0 0 0.2035 0.2515 -2.1918 O 0 0 0 0 0 0 0.0645 -0.3360 -3.4767 C 0 0 0 0 0 0 0.2856 1.4115 0.2682 O 0 0 0 0 0 0 1.6193 1.8884 0.2941 C 0 0 0 0 0 0 0.2541 -0.0412 2.5701 O 0 0 0 0 0 0 0.3248 -0.7958 3.7705 C 0 0 0 0 0 0 -4.7253 -4.6626 -2.6093 H 0 0 0 0 0 0 -4.6950 -3.3058 -1.4817 H 0 0 0 0 0 0 -4.5923 -3.0152 -3.2149 H 0 0 0 0 0 0 -2.3487 -2.7772 -2.1955 H 0 0 0 0 0 0 -2.3729 -4.1228 -3.3111 H 0 0 0 0 0 0 -2.7054 -5.7107 -1.3646 H 0 0 0 0 0 0 -2.6344 -4.3574 -0.2626 H 0 0 0 0 0 0 4.7673 -3.1705 -0.0210 H 0 0 0 0 0 0 5.8541 -1.9667 1.8559 H 0 0 0 0 0 0 4.9541 -2.1905 4.1672 H 0 0 0 0 0 0 2.9797 -3.6385 4.5944 H 0 0 0 0 0 0 1.4795 -5.6030 2.0752 H 0 0 0 0 0 0 0.0595 -2.7484 2.1578 H 0 0 0 0 0 0 0.0600 -2.4846 -2.1122 H 0 0 0 0 0 0 0.8913 -1.0126 -3.6968 H 0 0 0 0 0 0 -0.8797 -0.8744 -3.5704 H 0 0 0 0 0 0 0.0720 0.4489 -4.2328 H 0 0 0 0 0 0 2.1626 1.4989 1.1563 H 0 0 0 0 0 0 2.1567 1.6091 -0.6133 H 0 0 0 0 0 0 1.6169 2.9760 0.3619 H 0 0 0 0 0 0 0.4247 -0.1160 4.6164 H 0 0 0 0 0 0 -0.5807 -1.3836 3.9258 H 0 0 0 0 0 0 1.1920 -1.4574 3.7756 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 3 39 1 0 0 0 3 40 1 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 5 22 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 2 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 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 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 32 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02239079 > 5_R_4_7_22_6 > 66.471 > 8.51252e-05 > 1 > 5_R_4_7_22_6 > 5_R_4_7_22_6 > ZINC02239079-539 $$$$ ZINC02239079 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.2875 -3.7054 -2.4568 C 0 0 0 0 0 0 -2.7596 -3.7845 -2.3708 C 0 0 0 0 0 0 -2.2863 -4.7180 -1.2420 C 0 0 0 0 0 0 -0.8293 -4.8356 -1.1776 N 0 0 0 0 0 0 -0.0571 -4.2674 -0.0338 C 0 0 1 0 0 0 -0.4547 -4.6658 0.9008 H 0 0 0 0 0 0 1.2966 -4.8133 -0.3388 C 0 0 0 0 0 0 2.6633 -4.8228 0.0609 C 0 0 0 0 0 0 3.3891 -5.5545 -0.8081 N 0 0 0 0 0 0 2.7792 -6.5626 -2.5590 H 0 0 0 0 0 0 2.5169 -5.9971 -1.7612 N 0 0 0 0 0 0 1.2739 -5.5250 -1.4569 C 0 0 0 0 0 0 -0.0597 -5.5735 -2.0192 C 0 0 0 0 0 0 -0.3925 -6.1868 -3.0316 O 0 0 0 0 0 0 3.2956 -4.1554 1.2036 C 0 0 0 0 0 0 4.4728 -3.4076 0.9843 C 0 0 0 0 0 0 5.0796 -2.6944 2.0360 C 0 0 0 0 0 0 4.5103 -2.7235 3.3223 C 0 0 0 0 0 0 3.3435 -3.4747 3.5560 C 0 0 0 0 0 0 2.7384 -4.1952 2.5078 C 0 0 0 0 0 0 1.6280 -4.9388 2.7939 O 0 0 0 0 0 0 0.0026 -2.7463 0.0204 C 0 0 0 0 0 0 0.0673 -2.1092 1.2750 C 0 0 0 0 0 0 0.1588 -0.7002 1.3682 C 0 0 0 0 0 0 0.1800 0.0629 0.1785 C 0 0 0 0 0 0 0.1241 -0.5589 -1.0889 C 0 0 0 0 0 0 0.0481 -1.9703 -1.1570 C 0 0 0 0 0 0 0.1620 0.2607 -2.1984 O 0 0 0 0 0 0 0.0371 -0.3322 -3.4819 C 0 0 0 0 0 0 0.2511 1.4298 0.2496 O 0 0 0 0 0 0 1.5793 1.9093 0.3664 C 0 0 0 0 0 0 0.2309 -0.0159 2.5644 O 0 0 0 0 0 0 0.3483 -0.7668 3.7633 C 0 0 0 0 0 0 -4.7242 -4.6850 -2.6544 H 0 0 0 0 0 0 -4.7173 -3.3263 -1.5290 H 0 0 0 0 0 0 -4.5972 -3.0375 -3.2612 H 0 0 0 0 0 0 -2.3678 -2.7795 -2.2157 H 0 0 0 0 0 0 -2.3675 -4.1270 -3.3298 H 0 0 0 0 0 0 -2.7103 -5.7139 -1.3819 H 0 0 0 0 0 0 -2.6603 -4.3562 -0.2833 H 0 0 0 0 0 0 4.9036 -3.3743 -0.0063 H 0 0 0 0 0 0 5.9777 -2.1219 1.8530 H 0 0 0 0 0 0 4.9714 -2.1760 4.1314 H 0 0 0 0 0 0 2.9161 -3.5066 4.5476 H 0 0 0 0 0 0 1.5294 -5.6644 2.1953 H 0 0 0 0 0 0 0.0568 -2.7249 2.1616 H 0 0 0 0 0 0 0.0309 -2.4751 -2.1093 H 0 0 0 0 0 0 0.8716 -1.0019 -3.6939 H 0 0 0 0 0 0 -0.9017 -0.8791 -3.5801 H 0 0 0 0 0 0 0.0428 0.4505 -4.2404 H 0 0 0 0 0 0 2.0560 1.5469 1.2782 H 0 0 0 0 0 0 2.1842 1.6043 -0.4888 H 0 0 0 0 0 0 1.5724 2.9984 0.4016 H 0 0 0 0 0 0 0.4560 -0.0838 4.6057 H 0 0 0 0 0 0 -0.5404 -1.3731 3.9428 H 0 0 0 0 0 0 1.2288 -1.4102 3.7466 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 3 39 1 0 0 0 3 40 1 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 5 22 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 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 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 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 32 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02239079 > 5_R_4_7_22_6 > 61.3828 > 8.18095e-05 > 1 > 5_R_4_7_22_6 > 5_R_4_7_22_6 > ZINC02239079-540 $$$$ ZINC02239079 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.2875 -3.7054 -2.4568 C 0 0 0 0 0 0 -2.7596 -3.7845 -2.3708 C 0 0 0 0 0 0 -2.2863 -4.7180 -1.2420 C 0 0 0 0 0 0 -0.8293 -4.8356 -1.1776 N 0 0 0 0 0 0 -0.0571 -4.2674 -0.0338 C 0 0 1 0 0 0 -0.4547 -4.6658 0.9008 H 0 0 0 0 0 0 1.2966 -4.8133 -0.3388 C 0 0 0 0 0 0 2.6633 -4.8228 0.0609 C 0 0 0 0 0 0 3.3891 -5.5545 -0.8081 N 0 0 0 0 0 0 2.7792 -6.5626 -2.5590 H 0 0 0 0 0 0 2.5169 -5.9971 -1.7612 N 0 0 0 0 0 0 1.2739 -5.5250 -1.4569 C 0 0 0 0 0 0 -0.0597 -5.5735 -2.0192 C 0 0 0 0 0 0 -0.3925 -6.1868 -3.0316 O 0 0 0 0 0 0 3.2956 -4.1554 1.2036 C 0 0 0 0 0 0 4.4728 -3.4076 0.9843 C 0 0 0 0 0 0 5.0796 -2.6944 2.0360 C 0 0 0 0 0 0 4.5103 -2.7235 3.3223 C 0 0 0 0 0 0 3.3435 -3.4747 3.5560 C 0 0 0 0 0 0 2.7384 -4.1952 2.5078 C 0 0 0 0 0 0 1.6280 -4.9388 2.7939 O 0 0 0 0 0 0 0.0026 -2.7463 0.0204 C 0 0 0 0 0 0 0.0673 -2.1092 1.2750 C 0 0 0 0 0 0 0.1588 -0.7002 1.3682 C 0 0 0 0 0 0 0.1800 0.0629 0.1785 C 0 0 0 0 0 0 0.1241 -0.5589 -1.0889 C 0 0 0 0 0 0 0.0481 -1.9703 -1.1570 C 0 0 0 0 0 0 0.1620 0.2607 -2.1984 O 0 0 0 0 0 0 0.0371 -0.3322 -3.4819 C 0 0 0 0 0 0 0.2511 1.4298 0.2496 O 0 0 0 0 0 0 1.5793 1.9093 0.3664 C 0 0 0 0 0 0 0.2309 -0.0159 2.5644 O 0 0 0 0 0 0 0.3483 -0.7668 3.7633 C 0 0 0 0 0 0 -4.7242 -4.6850 -2.6544 H 0 0 0 0 0 0 -4.7173 -3.3263 -1.5290 H 0 0 0 0 0 0 -4.5972 -3.0375 -3.2612 H 0 0 0 0 0 0 -2.3678 -2.7795 -2.2157 H 0 0 0 0 0 0 -2.3675 -4.1270 -3.3298 H 0 0 0 0 0 0 -2.7103 -5.7139 -1.3819 H 0 0 0 0 0 0 -2.6603 -4.3562 -0.2833 H 0 0 0 0 0 0 4.9036 -3.3743 -0.0063 H 0 0 0 0 0 0 5.9777 -2.1219 1.8530 H 0 0 0 0 0 0 4.9714 -2.1760 4.1314 H 0 0 0 0 0 0 2.9161 -3.5066 4.5476 H 0 0 0 0 0 0 1.5294 -5.6644 2.1953 H 0 0 0 0 0 0 0.0568 -2.7249 2.1616 H 0 0 0 0 0 0 0.0309 -2.4751 -2.1093 H 0 0 0 0 0 0 0.8716 -1.0019 -3.6939 H 0 0 0 0 0 0 -0.9017 -0.8791 -3.5801 H 0 0 0 0 0 0 0.0428 0.4505 -4.2404 H 0 0 0 0 0 0 2.0560 1.5469 1.2782 H 0 0 0 0 0 0 2.1842 1.6043 -0.4888 H 0 0 0 0 0 0 1.5724 2.9984 0.4016 H 0 0 0 0 0 0 0.4560 -0.0838 4.6057 H 0 0 0 0 0 0 -0.5404 -1.3731 3.9428 H 0 0 0 0 0 0 1.2288 -1.4102 3.7466 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 3 39 1 0 0 0 3 40 1 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 5 22 1 0 0 0 7 8 1 0 0 0 7 12 2 0 0 0 8 15 1 0 0 0 8 9 2 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 11 12 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 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 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 32 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC02239079 > 5_R_4_7_22_6 > 61.3828 > 8.18095e-05 > 1 > 5_R_4_7_22_6 > 5_R_4_7_22_6 > ZINC02239079-541 $$$$ ZINC02241946 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -2.4539 4.2061 0.2907 C 0 0 0 0 0 0 -1.1487 3.4160 0.2662 C 0 0 0 0 0 0 0.0307 4.0300 0.4531 C 0 0 0 0 0 0 1.2560 3.2772 0.3792 C 0 0 0 0 0 0 1.2338 1.9600 0.0695 C 0 0 0 0 0 0 -0.0534 1.2587 -0.1072 C 0 0 0 0 0 0 -0.1066 0.0467 -0.3301 O 0 0 0 0 0 0 -1.1948 2.0146 0.0131 N 0 0 0 0 0 0 -2.5093 1.3473 -0.1427 C 0 0 0 0 0 0 -3.1531 0.9069 1.1990 C 0 0 0 0 0 0 -4.5890 0.4134 0.9657 C 0 0 0 0 0 0 -2.3404 -0.1650 1.9454 C 0 0 0 0 0 0 2.5262 1.1484 -0.0447 C 0 0 2 0 0 0 2.4268 0.3451 0.6861 H 0 0 0 0 0 0 3.7244 1.9711 0.3942 C 0 0 0 0 0 0 3.6222 3.2838 0.6956 C 0 0 0 0 0 0 2.4267 3.9543 0.6296 O 0 0 0 0 0 0 4.6566 4.1086 1.0948 N 0 0 0 0 0 0 4.9713 1.2778 0.4936 C 0 0 0 0 0 0 6.0079 0.7692 0.6028 N 0 0 0 0 0 0 2.7651 0.5363 -1.4274 C 0 0 0 0 0 0 2.4880 1.2949 -2.5866 C 0 0 0 0 0 0 2.6989 0.7684 -3.8736 C 0 0 0 0 0 0 3.2079 -0.5456 -3.9943 C 0 0 0 0 0 0 3.5038 -1.3034 -2.8459 C 0 0 0 0 0 0 3.2928 -0.7705 -1.5510 C 0 0 0 0 0 0 3.5834 -1.4560 -0.3907 O 0 0 0 0 0 0 4.3146 -2.6688 -0.4883 C 0 0 0 0 0 0 2.3905 1.5847 -4.9394 O 0 0 0 0 0 0 2.5832 1.0745 -6.2503 C 0 0 0 0 0 0 -2.2853 5.2176 0.6621 H 0 0 0 0 0 0 -2.8643 4.2967 -0.7155 H 0 0 0 0 0 0 -3.2066 3.7604 0.9379 H 0 0 0 0 0 0 0.0747 5.0947 0.6343 H 0 0 0 0 0 0 -3.1923 1.9945 -0.6904 H 0 0 0 0 0 0 -2.4324 0.4786 -0.7995 H 0 0 0 0 0 0 -3.2155 1.7697 1.8612 H 0 0 0 0 0 0 -4.6068 -0.4657 0.3203 H 0 0 0 0 0 0 -5.0726 0.1441 1.9053 H 0 0 0 0 0 0 -5.2008 1.1837 0.4950 H 0 0 0 0 0 0 -2.1786 -1.0463 1.3230 H 0 0 0 0 0 0 -1.3634 0.2089 2.2506 H 0 0 0 0 0 0 -2.8523 -0.4896 2.8517 H 0 0 0 0 0 0 5.6183 3.7984 1.1576 H 0 0 0 0 0 0 4.5028 5.0928 1.2653 H 0 0 0 0 0 0 2.1064 2.3012 -2.4980 H 0 0 0 0 0 0 3.3858 -0.9966 -4.9579 H 0 0 0 0 0 0 3.8941 -2.2988 -2.9873 H 0 0 0 0 0 0 5.2599 -2.5243 -1.0134 H 0 0 0 0 0 0 4.5472 -3.0283 0.5139 H 0 0 0 0 0 0 3.7341 -3.4440 -0.9898 H 0 0 0 0 0 0 3.6304 0.8290 -6.4324 H 0 0 0 0 0 0 1.9677 0.1918 -6.4289 H 0 0 0 0 0 0 2.2914 1.8320 -6.9776 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 10 12 1 0 0 0 10 37 1 0 0 0 11 38 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 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 44 1 0 0 0 18 45 1 0 0 0 19 20 3 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 29 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 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02241946 > 13_S_5_15_21_14 > 56.3594 > 4.51544e-05 > 1 > 13_S_5_15_21_14 > 13_S_5_15_21_14 > ZINC02241946-542 $$$$ ZINC02241947 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.3855 -1.4359 1.8073 C 0 0 0 0 0 0 3.9461 -1.1802 1.3765 C 0 0 0 0 0 0 3.4158 0.0521 1.4437 C 0 0 0 0 0 0 2.0554 0.2762 1.0267 C 0 0 0 0 0 0 1.2959 -0.7533 0.5859 C 0 0 0 0 0 0 1.8296 -2.1291 0.5994 C 0 0 0 0 0 0 1.1231 -3.1056 0.3356 O 0 0 0 0 0 0 3.1567 -2.2753 0.9197 N 0 0 0 0 0 0 3.7481 -3.6309 0.8042 C 0 0 0 0 0 0 4.0119 -4.0634 -0.6617 C 0 0 0 0 0 0 4.9466 -3.1084 -1.4235 C 0 0 0 0 0 0 4.5514 -5.5003 -0.7155 C 0 0 0 0 0 0 -0.1349 -0.5333 0.0913 C 0 0 1 0 0 0 -0.7600 -1.1509 0.7372 H 0 0 0 0 0 0 -0.5754 0.9012 0.3247 C 0 0 0 0 0 0 0.2701 1.8445 0.7939 C 0 0 0 0 0 0 1.5807 1.5654 1.0901 O 0 0 0 0 0 0 -0.0428 3.1694 1.0315 N 0 0 0 0 0 0 -1.9450 1.2017 0.0433 C 0 0 0 0 0 0 -3.0461 1.5057 -0.1576 N 0 0 0 0 0 0 -0.3660 -0.9483 -1.3644 C 0 0 0 0 0 0 0.6165 -0.6634 -2.3392 C 0 0 0 0 0 0 0.4417 -1.0327 -3.6848 C 0 0 0 0 0 0 -0.7531 -1.6910 -4.0580 C 0 0 0 0 0 0 -1.7467 -1.9622 -3.0989 C 0 0 0 0 0 0 -1.5682 -1.5898 -1.7444 C 0 0 0 0 0 0 -2.5121 -1.8125 -0.7646 O 0 0 0 0 0 0 -3.8083 -2.2351 -1.1602 C 0 0 0 0 0 0 1.4633 -0.7205 -4.5544 O 0 0 0 0 0 0 1.3222 -1.1000 -5.9153 C 0 0 0 0 0 0 5.9636 -1.9168 1.0196 H 0 0 0 0 0 0 5.8931 -0.5001 2.0438 H 0 0 0 0 0 0 5.4174 -2.0554 2.7042 H 0 0 0 0 0 0 4.0042 0.8867 1.7981 H 0 0 0 0 0 0 4.6576 -3.7536 1.3860 H 0 0 0 0 0 0 3.0670 -4.3484 1.2666 H 0 0 0 0 0 0 3.0578 -4.0671 -1.1917 H 0 0 0 0 0 0 5.0557 -3.4193 -2.4631 H 0 0 0 0 0 0 4.5614 -2.0885 -1.4357 H 0 0 0 0 0 0 5.9434 -3.0877 -0.9836 H 0 0 0 0 0 0 3.8626 -6.1969 -0.2360 H 0 0 0 0 0 0 4.6841 -5.8331 -1.7455 H 0 0 0 0 0 0 5.5150 -5.5850 -0.2121 H 0 0 0 0 0 0 -0.9522 3.5673 0.8323 H 0 0 0 0 0 0 0.6597 3.8223 1.3502 H 0 0 0 0 0 0 1.5270 -0.1543 -2.0598 H 0 0 0 0 0 0 -0.9360 -1.9961 -5.0764 H 0 0 0 0 0 0 -2.6427 -2.4628 -3.4306 H 0 0 0 0 0 0 -3.7869 -3.2394 -1.5847 H 0 0 0 0 0 0 -4.4588 -2.2608 -0.2861 H 0 0 0 0 0 0 -4.2513 -1.5448 -1.8795 H 0 0 0 0 0 0 2.2101 -0.7932 -6.4680 H 0 0 0 0 0 0 1.2264 -2.1816 -6.0195 H 0 0 0 0 0 0 0.4620 -0.6137 -6.3774 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 10 12 1 0 0 0 10 37 1 0 0 0 11 38 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 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 44 1 0 0 0 18 45 1 0 0 0 19 20 3 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 29 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 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02241947 > 13_R_5_15_21_14 > 55.8758 > 8.00623e-05 > 1 > 13_R_5_15_21_14 > 13_R_5_15_21_14 > ZINC02241947-543 $$$$ ZINC02242539 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -9.7510 -1.5409 1.0578 C 0 0 0 0 0 0 -9.1456 -2.2354 2.2870 C 0 0 0 0 0 0 -9.1635 -3.7658 2.1590 C 0 0 0 0 0 0 -7.7423 -1.7193 2.5820 C 0 0 0 0 0 0 -7.4244 -1.0515 3.7848 C 0 0 0 0 0 0 -6.1296 -0.5961 3.9976 C 0 0 0 0 0 0 -5.1612 -0.8141 3.0047 C 0 0 0 0 0 0 -3.8102 -0.4423 3.0033 C 0 0 0 0 0 0 -3.1289 -0.8522 1.8074 C 0 0 0 0 0 0 -1.7668 -0.5300 1.6912 C 0 0 0 0 0 0 -1.1720 0.1527 2.6804 N 0 0 0 0 0 0 -1.8992 0.4716 3.7403 C 0 0 0 0 0 0 -3.1825 0.2216 3.9802 N 0 0 0 0 0 0 -0.9786 -0.8636 0.6384 N 0 0 0 0 0 0 0.1647 -0.0309 0.2542 C 0 0 0 0 0 0 -0.2781 1.3731 -0.2008 C 0 0 1 0 0 0 -0.8538 1.8682 0.5829 H 0 0 0 0 0 0 0.9172 2.2567 -0.5674 C 0 0 0 0 0 0 -1.0896 1.2335 -1.3502 O 0 0 0 0 0 0 -1.0265 -2.1939 0.0266 C 0 0 0 0 0 0 -1.1804 -2.1645 -1.5076 C 0 0 1 0 0 0 -0.2657 -1.8014 -1.9770 H 0 0 0 0 0 0 -1.5135 -3.5435 -2.0821 C 0 0 0 0 0 0 -2.2186 -1.2812 -1.8522 O 0 0 0 0 0 0 -4.2654 -1.6912 0.6795 S 0 0 0 0 0 0 -5.5479 -1.4790 1.8513 C 0 0 0 0 0 0 -6.8180 -1.9421 1.6138 N 0 0 0 0 0 0 -5.9884 0.0925 5.3281 C 0 0 0 0 0 0 -7.3577 -0.1394 6.0122 C 0 0 0 0 0 0 -8.3214 -0.7243 4.9505 C 0 0 0 0 0 0 -9.1658 -1.7497 0.1613 H 0 0 0 0 0 0 -10.7722 -1.8742 0.8760 H 0 0 0 0 0 0 -9.7694 -0.4595 1.1939 H 0 0 0 0 0 0 -9.7841 -1.9834 3.1323 H 0 0 0 0 0 0 -8.7742 -4.2346 3.0629 H 0 0 0 0 0 0 -10.1741 -4.1390 1.9954 H 0 0 0 0 0 0 -8.5448 -4.0966 1.3239 H 0 0 0 0 0 0 -1.3787 1.0144 4.5149 H 0 0 0 0 0 0 0.7558 -0.5055 -0.5278 H 0 0 0 0 0 0 0.8369 0.0572 1.1093 H 0 0 0 0 0 0 1.5061 1.8155 -1.3726 H 0 0 0 0 0 0 0.5977 3.2478 -0.8900 H 0 0 0 0 0 0 1.5774 2.3894 0.2904 H 0 0 0 0 0 0 -1.4518 2.0801 -1.5712 H 0 0 0 0 0 0 -0.1081 -2.7226 0.2843 H 0 0 0 0 0 0 -1.8227 -2.7893 0.4706 H 0 0 0 0 0 0 -2.4510 -3.9246 -1.6755 H 0 0 0 0 0 0 -1.6177 -3.4992 -3.1666 H 0 0 0 0 0 0 -0.7297 -4.2654 -1.8530 H 0 0 0 0 0 0 -1.9289 -0.4108 -1.5690 H 0 0 0 0 0 0 -5.1638 -0.3283 5.9045 H 0 0 0 0 0 0 -5.7931 1.1529 5.1662 H 0 0 0 0 0 0 -7.2265 -0.8774 6.8045 H 0 0 0 0 0 0 -7.7488 0.7639 6.4812 H 0 0 0 0 0 0 -8.8376 -1.6122 5.3177 H 0 0 0 0 0 0 -9.0653 0.0112 4.6416 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 27 2 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 26 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 25 1 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 38 1 0 0 0 14 15 1 0 0 0 14 20 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 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 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 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC02242539 > 16_R_19_15_18_17 > 21_R_24_20_23_22 > -111.637 > 7.55909e-05 > 1 > 16_R_19_15_18_17 > 21_R_24_20_23_22 > 16_R_19_15_18_17 > 21_R_24_20_23_22 > ZINC02242539-544 $$$$ ZINC02242542 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.8835 0.6445 0.1936 C 0 0 0 0 0 0 3.3893 0.8081 0.5102 C 0 0 0 0 0 0 2.7000 1.8067 -0.4316 C 0 0 0 0 0 0 2.6714 -0.5362 0.5157 C 0 0 0 0 0 0 2.0531 -1.0520 1.6760 C 0 0 0 0 0 0 1.4174 -2.2859 1.6272 C 0 0 0 0 0 0 1.4041 -2.9937 0.4160 C 0 0 0 0 0 0 0.8338 -4.2429 0.1393 C 0 0 0 0 0 0 1.0333 -4.6272 -1.2243 C 0 0 0 0 0 0 0.5271 -5.8617 -1.6222 C 0 0 0 0 0 0 -0.1647 -6.6260 -0.7701 N 0 0 0 0 0 0 -0.2747 -6.1721 0.4742 C 0 0 0 0 0 0 0.1718 -5.0290 0.9979 N 0 0 0 0 0 0 0.6351 -6.3083 -2.8841 N 0 0 0 0 0 0 1.4908 -7.4495 -3.1857 C 0 0 0 0 0 0 2.9803 -7.0634 -3.1570 C 0 0 2 0 0 0 3.1325 -6.1236 -3.6915 H 0 0 0 0 0 0 3.8639 -8.1472 -3.7812 C 0 0 0 0 0 0 3.3833 -6.9120 -1.8121 O 0 0 0 0 0 0 -0.2876 -5.8478 -3.9137 C 0 0 0 0 0 0 -1.5400 -6.7378 -3.9907 C 0 0 2 0 0 0 -1.2551 -7.7812 -4.1357 H 0 0 0 0 0 0 -2.4869 -6.3135 -5.1158 C 0 0 0 0 0 0 -2.2376 -6.6238 -2.7731 O 0 0 0 0 0 0 1.9518 -3.3847 -2.1468 S 0 0 0 0 0 0 2.0287 -2.4210 -0.6839 C 0 0 0 0 0 0 2.6656 -1.2052 -0.6657 N 0 0 0 0 0 0 0.8266 -2.6688 2.9568 C 0 0 0 0 0 0 1.0360 -1.4077 3.8301 C 0 0 0 0 0 0 1.9688 -0.4458 3.0531 C 0 0 0 0 0 0 5.3580 -0.0316 0.9051 H 0 0 0 0 0 0 5.0303 0.2289 -0.8040 H 0 0 0 0 0 0 5.4057 1.5997 0.2387 H 0 0 0 0 0 0 3.3283 1.2290 1.5127 H 0 0 0 0 0 0 1.6543 1.9413 -0.1545 H 0 0 0 0 0 0 3.1841 2.7823 -0.3992 H 0 0 0 0 0 0 2.7244 1.4541 -1.4633 H 0 0 0 0 0 0 -0.8220 -6.8091 1.1524 H 0 0 0 0 0 0 1.2918 -8.2581 -2.4797 H 0 0 0 0 0 0 1.2351 -7.8367 -4.1723 H 0 0 0 0 0 0 3.6005 -8.3108 -4.8265 H 0 0 0 0 0 0 4.9179 -7.8703 -3.7494 H 0 0 0 0 0 0 3.7521 -9.0985 -3.2591 H 0 0 0 0 0 0 4.2287 -6.4891 -1.7897 H 0 0 0 0 0 0 -0.5736 -4.8133 -3.7134 H 0 0 0 0 0 0 0.2275 -5.8402 -4.8749 H 0 0 0 0 0 0 -2.8189 -5.2828 -4.9872 H 0 0 0 0 0 0 -2.0013 -6.3904 -6.0886 H 0 0 0 0 0 0 -3.3743 -6.9469 -5.1380 H 0 0 0 0 0 0 -1.6101 -6.8127 -2.0738 H 0 0 0 0 0 0 -0.2270 -2.9325 2.8589 H 0 0 0 0 0 0 1.3638 -3.5297 3.3555 H 0 0 0 0 0 0 0.0704 -0.9190 3.9662 H 0 0 0 0 0 0 1.4139 -1.6464 4.8245 H 0 0 0 0 0 0 1.5667 0.5676 3.0186 H 0 0 0 0 0 0 2.9642 -0.4132 3.4979 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 27 2 0 0 0 4 5 1 0 0 0 5 30 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 26 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 25 1 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 38 1 0 0 0 14 15 1 0 0 0 14 20 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 18 1 0 0 0 16 19 1 0 0 0 18 41 1 0 0 0 18 42 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 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC02242542 > 16_S_19_15_18_17 > 21_S_24_20_23_22 > -111.592 > 4.86133e-05 > 1 > 16_S_19_15_18_17 > 21_S_24_20_23_22 > 16_S_19_15_18_17 > 21_S_24_20_23_22 > ZINC02242542-545 $$$$ ZINC02252120 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.9172 -2.1792 -2.6901 C 0 0 0 0 0 0 -4.6199 -1.7219 -3.0327 O 0 0 0 0 0 0 -3.5974 -2.6048 -2.5926 C 0 0 0 0 0 0 -2.2463 -1.9913 -2.9729 C 0 0 0 0 0 0 -2.1501 -0.6510 -2.4138 N 0 0 0 0 0 0 -1.5614 -0.3318 -1.2585 C 0 0 0 0 0 0 -0.8705 -1.1303 -0.6240 O 0 0 0 0 0 0 -1.7319 1.0985 -0.8407 C 0 0 0 0 0 0 -2.9479 1.8595 -0.9882 C 0 0 0 0 0 0 -2.8151 3.1469 -0.5360 C 0 0 0 0 0 0 -1.2307 3.4538 0.0988 S 0 0 0 0 0 0 -0.7158 1.8094 -0.2252 C 0 0 0 0 0 0 0.5064 1.3168 0.1161 N 0 0 0 0 0 0 1.6312 1.9685 0.4523 C 0 0 0 0 0 0 1.7749 3.1888 0.4577 O 0 0 0 0 0 0 2.7765 1.0697 0.8176 C 0 0 0 0 0 0 3.0981 -0.0247 -0.0215 C 0 0 0 0 0 0 4.2085 -0.8428 0.2600 C 0 0 0 0 0 0 5.0163 -0.5693 1.3779 C 0 0 0 0 0 0 4.7048 0.5164 2.2180 C 0 0 0 0 0 0 3.5842 1.3368 1.9567 C 0 0 0 0 0 0 3.2744 2.4268 2.8990 N 0 3 0 0 0 0 4.1854 3.1936 3.1933 O 0 0 0 0 0 0 2.1568 2.4490 3.4053 O 0 5 0 0 0 0 -3.8775 4.1967 -0.5399 C 0 0 0 0 0 0 -5.0755 3.7978 -1.4179 C 0 0 0 0 0 0 -5.4421 2.3145 -1.2267 C 0 0 0 0 0 0 -4.2629 1.3775 -1.5589 C 0 0 0 0 0 0 -6.1275 -3.1491 -3.1430 H 0 0 0 0 0 0 -6.0329 -2.2649 -1.6087 H 0 0 0 0 0 0 -6.6627 -1.4708 -3.0514 H 0 0 0 0 0 0 -3.7116 -3.5840 -3.0603 H 0 0 0 0 0 0 -3.6555 -2.7466 -1.5117 H 0 0 0 0 0 0 -2.1607 -1.9225 -4.0576 H 0 0 0 0 0 0 -1.4272 -2.6280 -2.6332 H 0 0 0 0 0 0 -2.6892 0.0685 -2.8695 H 0 0 0 0 0 0 0.5698 0.3070 0.1239 H 0 0 0 0 0 0 2.5053 -0.2311 -0.9019 H 0 0 0 0 0 0 4.4479 -1.6731 -0.3896 H 0 0 0 0 0 0 5.8738 -1.1910 1.5925 H 0 0 0 0 0 0 5.3212 0.7229 3.0814 H 0 0 0 0 0 0 -4.2158 4.3532 0.4850 H 0 0 0 0 0 0 -3.4663 5.1495 -0.8756 H 0 0 0 0 0 0 -5.9291 4.4431 -1.2074 H 0 0 0 0 0 0 -4.8182 3.9591 -2.4656 H 0 0 0 0 0 0 -5.7320 2.1632 -0.1859 H 0 0 0 0 0 0 -6.3121 2.0503 -1.8286 H 0 0 0 0 0 0 -4.4972 0.3747 -1.1993 H 0 0 0 0 0 0 -4.1820 1.3015 -2.6436 H 0 0 0 0 0 0 1 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 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 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 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 1 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 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 22 23 2 0 0 0 22 24 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 CHG 2 22 1 24 -1 M END > ZINC02252120 > 4.59897 > 9.08946e-05 > 1 > ZINC02252120-546 $$$$ ZINC02252548 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 4.8877 7.3231 -2.7663 C 0 0 0 0 0 0 4.1590 5.9798 -2.6705 C 0 0 0 0 0 0 4.3273 5.4468 -1.3720 O 0 0 0 0 0 0 3.2882 4.3302 -0.8176 P 0 0 0 0 0 0 2.5980 3.4840 -1.8320 O 0 0 0 0 0 0 2.0569 5.2482 0.2416 C 0 0 1 0 0 0 2.5163 5.4148 1.2161 H 0 0 0 0 0 0 1.7358 6.5905 -0.4099 C 0 0 0 0 0 0 0.7990 6.6890 -1.4610 C 0 0 0 0 0 0 0.5204 7.9350 -2.0541 C 0 0 0 0 0 0 1.1639 9.1142 -1.6086 C 0 0 0 0 0 0 2.0909 9.0062 -0.5446 C 0 0 0 0 0 0 2.3730 7.7607 0.0485 C 0 0 0 0 0 0 0.9010 10.3156 -2.1870 N 0 0 0 0 0 0 1.2918 11.5883 -1.5850 C 0 0 0 0 0 0 0.1987 10.4441 -3.4619 C 0 0 0 0 0 0 0.8931 4.3837 0.3907 N 0 0 0 0 0 0 -0.2329 4.5906 1.0952 C 0 0 0 0 0 0 -0.3518 5.6644 2.0036 C 0 0 0 0 0 0 -1.5449 5.8525 2.7250 C 0 0 0 0 0 0 -2.6244 4.9668 2.5451 C 0 0 0 0 0 0 -2.5204 3.8843 1.6412 C 0 0 0 0 0 0 -1.3161 3.7071 0.9212 C 0 0 0 0 0 0 -3.6491 2.9528 1.4509 N 0 3 0 0 0 0 -4.6759 3.1489 2.0932 O 0 0 0 0 0 0 -3.5082 2.0240 0.6617 O 0 5 0 0 0 0 4.1828 3.5178 0.2680 O 0 0 0 0 0 0 3.7213 2.3097 0.8437 C 0 0 0 0 0 0 3.2823 2.5366 2.2953 C 0 0 0 0 0 0 4.4814 8.0404 -2.0536 H 0 0 0 0 0 0 5.9510 7.2065 -2.5569 H 0 0 0 0 0 0 4.7856 7.7512 -3.7635 H 0 0 0 0 0 0 4.5608 5.2715 -3.3959 H 0 0 0 0 0 0 3.1018 6.1058 -2.9055 H 0 0 0 0 0 0 0.2924 5.8052 -1.8211 H 0 0 0 0 0 0 -0.2054 7.9652 -2.8518 H 0 0 0 0 0 0 2.6140 9.8743 -0.1745 H 0 0 0 0 0 0 3.0939 7.7083 0.8511 H 0 0 0 0 0 0 2.3592 11.7642 -1.7244 H 0 0 0 0 0 0 0.7526 12.4307 -2.0199 H 0 0 0 0 0 0 1.0781 11.5927 -0.5153 H 0 0 0 0 0 0 -0.8715 10.2835 -3.3253 H 0 0 0 0 0 0 0.3365 11.4294 -3.9090 H 0 0 0 0 0 0 0.5676 9.7136 -4.1832 H 0 0 0 0 0 0 0.8997 3.6743 -0.3404 H 0 0 0 0 0 0 0.4623 6.3583 2.1531 H 0 0 0 0 0 0 -1.6319 6.6793 3.4150 H 0 0 0 0 0 0 -3.5370 5.1207 3.1037 H 0 0 0 0 0 0 -1.2312 2.8822 0.2286 H 0 0 0 0 0 0 2.9000 1.8886 0.2608 H 0 0 0 0 0 0 4.5328 1.5829 0.8067 H 0 0 0 0 0 0 4.1000 2.9448 2.8896 H 0 0 0 0 0 0 2.4426 3.2269 2.3618 H 0 0 0 0 0 0 2.9724 1.5985 2.7560 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 4 27 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 17 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 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC02252548 > 6_S_4_17_8_7 > -3.7273 > 0.000105282 > 1 > 6_S_4_17_8_7 > 6_S_4_17_8_7 > ZINC02252548-547 $$$$ ZINC02260024 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.0103 -1.3948 1.7019 C 0 0 0 0 0 0 2.0195 -2.1549 0.8332 C 0 0 0 0 0 0 0.8723 -1.6826 0.2875 C 0 0 0 0 0 0 0.0070 -2.5467 -0.6477 C 0 0 1 0 0 0 -1.4879 -2.2624 -0.5188 C 0 0 0 0 0 0 -2.3168 -2.4778 0.5987 C 0 0 0 0 0 0 -3.6782 -2.1160 0.4966 C 0 0 0 0 0 0 -4.1868 -1.5511 -0.6982 C 0 0 0 0 0 0 -3.3432 -1.3410 -1.8117 C 0 0 0 0 0 0 -1.9911 -1.7115 -1.6909 C 0 0 0 0 0 0 -0.9565 -1.6113 -2.6350 N 0 0 0 0 0 0 0.1943 -2.0831 -2.1122 C 0 0 0 0 0 0 1.2741 -2.1551 -2.7021 O 0 0 0 0 0 0 -1.1182 -1.0441 -3.9709 C 0 0 0 0 0 0 -0.9849 0.4660 -3.9379 C 0 0 0 0 0 0 -0.1514 1.1707 -4.7180 C 0 0 0 0 0 0 0.3987 -4.0321 -0.4719 C 0 0 0 0 0 0 1.5678 -4.3812 0.1299 C 0 0 0 0 0 0 2.4310 -3.4500 0.6464 O 0 0 0 0 0 0 2.0491 -5.6624 0.3309 N 0 0 0 0 0 0 -0.5500 -5.0976 -0.9351 C 0 0 0 0 0 0 -0.6948 -6.1834 -0.3645 O 0 0 0 0 0 0 -1.2412 -4.7593 -2.0375 O 0 0 0 0 0 0 -2.2110 -5.6508 -2.5571 C 0 0 0 0 0 0 0.3996 -0.3014 0.5770 C 0 0 0 0 0 0 0.0214 0.4846 -0.2929 O 0 0 0 0 0 0 0.4174 -0.0256 1.9089 O 0 0 0 0 0 0 -0.0528 1.1938 2.4916 C 0 0 0 0 0 0 -1.5603 1.3980 2.2302 C 0 0 0 0 0 0 0.1674 0.9868 3.9991 C 0 0 0 0 0 0 0.7833 2.4044 2.0272 C 0 0 0 0 0 0 2.6308 -1.2977 2.7192 H 0 0 0 0 0 0 3.9632 -1.9226 1.7460 H 0 0 0 0 0 0 3.2006 -0.3987 1.3013 H 0 0 0 0 0 0 -1.9224 -2.9037 1.5104 H 0 0 0 0 0 0 -4.3369 -2.2688 1.3394 H 0 0 0 0 0 0 -5.2297 -1.2760 -0.7586 H 0 0 0 0 0 0 -3.7299 -0.9059 -2.7215 H 0 0 0 0 0 0 -0.3810 -1.4718 -4.6530 H 0 0 0 0 0 0 -2.0960 -1.3118 -4.3700 H 0 0 0 0 0 0 -1.6145 0.9870 -3.2296 H 0 0 0 0 0 0 0.4948 0.6843 -5.4345 H 0 0 0 0 0 0 -0.1009 2.2474 -4.6469 H 0 0 0 0 0 0 1.4221 -6.4523 0.2209 H 0 0 0 0 0 0 2.8572 -5.8218 0.9145 H 0 0 0 0 0 0 -2.6759 -5.2174 -3.4424 H 0 0 0 0 0 0 -1.7548 -6.6003 -2.8399 H 0 0 0 0 0 0 -2.9927 -5.8441 -1.8213 H 0 0 0 0 0 0 -2.1364 0.5224 2.5312 H 0 0 0 0 0 0 -1.9440 2.2536 2.7862 H 0 0 0 0 0 0 -1.7742 1.5822 1.1773 H 0 0 0 0 0 0 1.2203 0.8144 4.2258 H 0 0 0 0 0 0 -0.1547 1.8563 4.5730 H 0 0 0 0 0 0 -0.3905 0.1248 4.3666 H 0 0 0 0 0 0 0.6405 2.6218 0.9688 H 0 0 0 0 0 0 0.5078 3.3057 2.5752 H 0 0 0 0 0 0 1.8484 2.2339 2.1865 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 19 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 17 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 11 14 1 0 0 0 12 13 2 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 42 1 0 0 0 16 43 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 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02260024 > 4_S_12_3_17_5 > 38.653 > 4.90457e-05 > 1 > 4_S_12_3_17_5 > 4_S_12_3_17_5 > ZINC02260024-548 $$$$ ZINC02260831 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 12.9729 4.9230 -3.4916 C 0 0 0 0 0 0 12.2821 5.9015 -2.5330 C 0 0 0 0 0 0 11.0551 6.4577 -3.1071 N 0 0 0 0 0 0 11.2799 7.7330 -3.7904 C 0 0 0 0 0 0 11.0374 8.9317 -2.8641 C 0 0 0 0 0 0 9.8337 5.8547 -3.0070 C 0 0 0 0 0 0 9.7043 4.5439 -2.4869 C 0 0 0 0 0 0 8.4467 3.9207 -2.3847 C 0 0 0 0 0 0 7.2753 4.5934 -2.7854 C 0 0 0 0 0 0 7.3874 5.8942 -3.3190 C 0 0 0 0 0 0 8.6497 6.5143 -3.4234 C 0 0 0 0 0 0 6.2661 6.5594 -3.7328 O 0 0 0 0 0 0 5.9532 3.9443 -2.7129 C 0 0 0 0 0 0 5.3068 3.3898 -1.6538 C 0 0 0 0 0 0 5.8076 3.4351 -0.2732 C 0 0 0 0 0 0 6.8532 3.9623 0.0994 O 0 0 0 0 0 0 5.0487 2.8507 0.6531 N 0 0 0 0 0 0 3.8717 2.2462 0.4784 C 0 0 0 0 0 0 3.3268 1.7676 1.4701 O 0 0 0 0 0 0 3.3527 2.2001 -0.7848 N 0 0 0 0 0 0 4.0006 2.7364 -1.8702 C 0 0 0 0 0 0 3.5129 2.6667 -3.0044 O 0 0 0 0 0 0 2.0252 1.5350 -0.9973 C 0 0 0 0 0 0 0.8502 2.2450 -0.2778 C 0 0 0 0 0 0 -0.4917 1.5886 -0.6424 C 0 0 0 0 0 0 -0.4757 0.0807 -0.3390 C 0 0 0 0 0 0 0.6856 -0.6248 -1.0597 C 0 0 0 0 0 0 2.0369 0.0144 -0.6988 C 0 0 0 0 0 0 13.2544 5.4165 -4.4219 H 0 0 0 0 0 0 13.8810 4.5200 -3.0434 H 0 0 0 0 0 0 12.3278 4.0822 -3.7456 H 0 0 0 0 0 0 12.9733 6.7090 -2.2861 H 0 0 0 0 0 0 12.0692 5.4182 -1.5788 H 0 0 0 0 0 0 12.3031 7.7736 -4.1675 H 0 0 0 0 0 0 10.6538 7.8018 -4.6804 H 0 0 0 0 0 0 11.2075 9.8695 -3.3931 H 0 0 0 0 0 0 10.0179 8.9477 -2.4797 H 0 0 0 0 0 0 11.7118 8.9089 -2.0079 H 0 0 0 0 0 0 10.5644 3.9816 -2.1607 H 0 0 0 0 0 0 8.3877 2.9191 -1.9868 H 0 0 0 0 0 0 8.6936 7.5134 -3.8236 H 0 0 0 0 0 0 6.4398 7.4274 -4.0618 H 0 0 0 0 0 0 5.4809 3.8831 -3.6834 H 0 0 0 0 0 0 5.3971 2.8780 1.5977 H 0 0 0 0 0 0 1.7397 1.5836 -2.0481 H 0 0 0 0 0 0 0.8239 3.3000 -0.5535 H 0 0 0 0 0 0 0.9654 2.2114 0.8055 H 0 0 0 0 0 0 -0.7036 1.7472 -1.7007 H 0 0 0 0 0 0 -1.3013 2.0696 -0.0922 H 0 0 0 0 0 0 -0.3859 -0.0744 0.7373 H 0 0 0 0 0 0 -1.4244 -0.3679 -0.6361 H 0 0 0 0 0 0 0.6953 -1.6840 -0.7999 H 0 0 0 0 0 0 0.5314 -0.5751 -2.1386 H 0 0 0 0 0 0 2.2412 -0.1845 0.3532 H 0 0 0 0 0 0 2.8308 -0.4732 -1.2659 H 0 0 0 0 0 0 1 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 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 40 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 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 44 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 1 0 0 0 23 24 1 0 0 0 23 45 1 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 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC02260831 > -9.28031 > 5.85495e-05 > 1 > ZINC02260831-549 $$$$ ZINC02261813 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 7.3197 -0.0084 3.2415 C 0 0 0 0 0 0 6.8290 0.1081 1.7939 C 0 0 0 0 0 0 5.4963 0.8611 1.6842 C 0 0 0 0 0 0 5.0069 0.9758 0.2272 C 0 0 0 0 0 0 3.7202 1.7060 0.1299 N 0 0 0 0 0 0 2.5576 0.9962 0.2364 C 0 0 0 0 0 0 2.5793 -0.2266 0.4209 O 0 0 0 0 0 0 1.2873 1.7402 0.1263 C 0 0 0 0 0 0 0.1028 1.0808 0.2147 C 0 0 0 0 0 0 -1.1827 1.6201 0.1347 N 0 0 0 0 0 0 -2.3749 0.9916 0.2043 C 0 0 0 0 0 0 -2.5122 -0.4037 0.3713 C 0 0 0 0 0 0 -3.7892 -0.9931 0.4352 C 0 0 0 0 0 0 -4.9672 -0.2131 0.3359 C 0 0 0 0 0 0 -4.8139 1.1843 0.1682 C 0 0 0 0 0 0 -3.5387 1.7761 0.1030 C 0 0 0 0 0 0 -6.2033 -0.7849 0.4000 N 0 0 0 0 0 0 -7.4526 -0.0224 0.4504 C 0 0 0 0 0 0 -7.9547 0.3486 -0.9508 C 0 0 0 0 0 0 -6.4350 -2.2315 0.4581 C 0 0 0 0 0 0 -6.3077 -2.7856 1.8878 C 0 0 0 0 0 0 -7.5310 -2.6179 2.5765 O 0 0 0 0 0 0 1.3808 3.1943 -0.0773 C 0 0 0 0 0 0 0.4144 3.9524 -0.1875 O 0 0 0 0 0 0 2.6099 3.7128 -0.1424 N 0 0 0 0 0 0 3.7695 3.0550 -0.0474 C 0 0 0 0 0 0 4.8172 3.6936 -0.1211 O 0 0 0 0 0 0 8.2664 -0.5473 3.2888 H 0 0 0 0 0 0 7.4757 0.9748 3.6864 H 0 0 0 0 0 0 6.6010 -0.5468 3.8602 H 0 0 0 0 0 0 6.7213 -0.8912 1.3696 H 0 0 0 0 0 0 7.5878 0.6163 1.1972 H 0 0 0 0 0 0 5.6110 1.8578 2.1133 H 0 0 0 0 0 0 4.7442 0.3479 2.2857 H 0 0 0 0 0 0 4.9248 -0.0211 -0.2106 H 0 0 0 0 0 0 5.7782 1.4565 -0.3781 H 0 0 0 0 0 0 0.1168 0.0127 0.3667 H 0 0 0 0 0 0 -1.2285 2.6274 -0.0012 H 0 0 0 0 0 0 -1.6558 -1.0528 0.4534 H 0 0 0 0 0 0 -3.8324 -2.0615 0.5684 H 0 0 0 0 0 0 -5.6687 1.8350 0.0784 H 0 0 0 0 0 0 -3.4673 2.8458 -0.0275 H 0 0 0 0 0 0 -8.2225 -0.6027 0.9623 H 0 0 0 0 0 0 -7.3284 0.8701 1.0641 H 0 0 0 0 0 0 -8.1503 -0.5440 -1.5451 H 0 0 0 0 0 0 -8.8841 0.9145 -0.8895 H 0 0 0 0 0 0 -7.2309 0.9561 -1.4933 H 0 0 0 0 0 0 -7.4118 -2.4872 0.0435 H 0 0 0 0 0 0 -5.7229 -2.7310 -0.1988 H 0 0 0 0 0 0 -6.0868 -3.8531 1.8505 H 0 0 0 0 0 0 -5.4931 -2.3078 2.4337 H 0 0 0 0 0 0 -7.3899 -2.7982 3.4932 H 0 0 0 0 0 0 2.6732 4.7089 -0.2764 H 0 0 0 0 0 0 1 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 26 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 23 1 0 0 0 9 10 1 0 0 0 9 37 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 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 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 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 M END > ZINC02261813 > 2.9666 > 6.88544e-05 > 1 > ZINC02261813-550 $$$$ ZINC02273510 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.3313 9.2076 -3.0255 C 0 0 0 0 0 0 -2.0706 7.8657 -3.2308 C 0 0 0 0 0 0 -2.8880 7.5089 -1.9665 C 0 0 0 0 0 0 -2.0214 6.9840 -0.8319 C 0 0 0 0 0 0 -0.8004 6.4291 -0.9786 C 0 0 0 0 0 0 0.0165 5.9362 0.2075 C 0 0 1 0 0 0 0.9876 6.4316 0.1457 H 0 0 0 0 0 0 -0.6342 6.3812 1.5195 C 0 0 0 0 0 0 -1.8779 6.9381 1.5481 C 0 0 0 0 0 0 -2.5968 7.1751 0.4004 O 0 0 0 0 0 0 -2.5807 7.3628 2.6600 N 0 0 0 0 0 0 0.1983 6.1175 2.7321 C 0 0 0 0 0 0 1.4306 6.1322 2.7188 O 0 0 0 0 0 0 -0.5316 5.8464 3.8383 O 0 0 0 0 0 0 0.0974 5.2870 4.9835 C 0 0 0 0 0 0 -0.0303 3.7559 4.9520 C 0 0 0 0 0 0 0.8640 3.2174 3.9921 O 0 0 0 0 0 0 0.7607 1.8102 3.8653 C 0 0 0 0 0 0 0.2266 4.4222 0.1718 C 0 0 0 0 0 0 1.5266 3.8893 0.0571 C 0 0 0 0 0 0 1.7256 2.4954 0.0654 C 0 0 0 0 0 0 0.6291 1.6116 0.1895 C 0 0 0 0 0 0 -0.6735 2.1529 0.2925 C 0 0 0 0 0 0 -0.8744 3.5465 0.2833 C 0 0 0 0 0 0 0.8401 0.1503 0.2254 N 0 3 0 0 0 0 1.9845 -0.2758 0.1065 O 0 0 0 0 0 0 -0.1392 -0.5719 0.3866 O 0 5 0 0 0 0 -0.1946 6.3490 -2.3290 C 0 0 0 0 0 0 0.9688 6.0051 -2.5350 O 0 0 0 0 0 0 -1.0709 6.7213 -3.5310 C 0 0 0 0 0 0 -3.0271 8.0224 -4.4277 C 0 0 0 0 0 0 -0.7315 9.4672 -3.8989 H 0 0 0 0 0 0 -2.0330 10.0261 -2.8600 H 0 0 0 0 0 0 -0.6591 9.1871 -2.1670 H 0 0 0 0 0 0 -3.4614 8.3697 -1.6188 H 0 0 0 0 0 0 -3.6156 6.7288 -2.1949 H 0 0 0 0 0 0 -3.5422 7.6618 2.5845 H 0 0 0 0 0 0 -2.2641 7.1114 3.5879 H 0 0 0 0 0 0 1.1396 5.5938 5.0840 H 0 0 0 0 0 0 -0.4233 5.6708 5.8607 H 0 0 0 0 0 0 0.2184 3.3524 5.9345 H 0 0 0 0 0 0 -1.0592 3.4669 4.7315 H 0 0 0 0 0 0 -0.2314 1.5176 3.5191 H 0 0 0 0 0 0 1.4881 1.4555 3.1351 H 0 0 0 0 0 0 0.9651 1.3096 4.8125 H 0 0 0 0 0 0 2.3787 4.5496 -0.0261 H 0 0 0 0 0 0 2.7302 2.1057 -0.0135 H 0 0 0 0 0 0 -1.5255 1.4958 0.3882 H 0 0 0 0 0 0 -1.8758 3.9423 0.3769 H 0 0 0 0 0 0 -0.4241 6.9901 -4.3666 H 0 0 0 0 0 0 -1.6086 5.8218 -3.8308 H 0 0 0 0 0 0 -3.5762 7.1011 -4.6268 H 0 0 0 0 0 0 -3.7628 8.8081 -4.2507 H 0 0 0 0 0 0 -2.4857 8.2807 -5.3388 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 30 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 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 19 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 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 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 18 43 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 2 0 0 0 19 20 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 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC02273510 > 6_S_8_5_19_7 > 45.2348 > 8.3423e-05 > 1 > 6_S_8_5_19_7 > 6_S_8_5_19_7 > ZINC02273510-551 $$$$ ZINC02279710 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.5391 3.4109 -3.1290 C 0 0 0 0 0 0 2.2331 2.4026 -2.1826 O 0 0 0 0 0 0 1.0989 2.5065 -1.4631 C 0 0 0 0 0 0 0.2825 3.4218 -1.5797 O 0 0 0 0 0 0 0.9288 1.3977 -0.5173 C 0 0 0 0 0 0 -0.0338 1.1135 0.4245 C 0 0 0 0 0 0 0.2884 -0.1516 1.0206 C 0 0 0 0 0 0 -0.3037 -0.9802 2.0023 C 0 0 0 0 0 0 0.2942 -2.1999 2.3827 C 0 0 0 0 0 0 1.5010 -2.6167 1.7877 C 0 0 0 0 0 0 2.1120 -1.8138 0.8064 C 0 0 0 0 0 0 1.5074 -0.6011 0.4320 C 0 0 0 0 0 0 1.8585 0.3669 -0.4877 N 0 0 0 0 0 0 2.6703 0.3775 -1.0864 H 0 0 0 0 0 0 -1.2381 1.8979 0.7504 C 0 0 0 0 0 0 -1.3319 3.1709 1.2162 C 0 0 0 0 0 0 -0.1736 3.9907 1.6108 C 0 0 0 0 0 0 0.9980 3.6156 1.6350 O 0 0 0 0 0 0 -0.4304 5.2473 1.9829 N 0 0 0 0 0 0 -1.6249 5.8394 2.0631 C 0 0 0 0 0 0 -1.6801 7.0129 2.4261 O 0 0 0 0 0 0 -2.7205 5.0956 1.7505 N 0 0 0 0 0 0 -2.6634 3.7868 1.3642 C 0 0 0 0 0 0 -3.7016 3.1510 1.1438 O 0 0 0 0 0 0 -4.0484 5.7465 1.8556 C 0 0 0 0 0 0 -4.6744 5.5561 3.2527 C 0 0 0 0 0 0 -6.0502 6.1878 3.3646 C 0 0 0 0 0 0 -7.1744 5.4461 3.3680 C 0 0 0 0 0 0 -8.5734 6.0182 3.5150 C 0 0 0 0 0 0 -8.5607 7.4708 4.0199 C 0 0 0 0 0 0 -7.4889 8.2966 3.2977 C 0 0 0 0 0 0 -6.0840 7.7047 3.5118 C 0 0 0 0 0 0 1.7620 3.4768 -3.8918 H 0 0 0 0 0 0 2.6328 4.3832 -2.6432 H 0 0 0 0 0 0 3.4837 3.1841 -3.6229 H 0 0 0 0 0 0 -1.2263 -0.6676 2.4669 H 0 0 0 0 0 0 -0.1744 -2.8177 3.1365 H 0 0 0 0 0 0 1.9556 -3.5518 2.0845 H 0 0 0 0 0 0 3.0355 -2.1302 0.3463 H 0 0 0 0 0 0 -2.1538 1.3813 0.4987 H 0 0 0 0 0 0 0.3650 5.8100 2.2365 H 0 0 0 0 0 0 -3.9796 6.8090 1.6171 H 0 0 0 0 0 0 -4.7331 5.3621 1.0968 H 0 0 0 0 0 0 -4.7559 4.4908 3.4742 H 0 0 0 0 0 0 -4.0330 5.9823 4.0254 H 0 0 0 0 0 0 -7.1097 4.3738 3.2482 H 0 0 0 0 0 0 -9.0646 5.9598 2.5432 H 0 0 0 0 0 0 -9.1481 5.3927 4.1988 H 0 0 0 0 0 0 -9.5447 7.9217 3.8859 H 0 0 0 0 0 0 -8.3598 7.4829 5.0922 H 0 0 0 0 0 0 -7.7139 8.3193 2.2305 H 0 0 0 0 0 0 -7.5122 9.3322 3.6389 H 0 0 0 0 0 0 -5.7255 7.9508 4.5119 H 0 0 0 0 0 0 -5.3892 8.1673 2.8112 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 4 2 0 0 0 3 5 1 0 0 0 5 13 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 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 1 0 0 0 15 16 2 0 0 0 15 40 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 41 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 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 32 1 0 0 0 27 28 2 0 0 0 28 29 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 31 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02279710 > -15.1257 > 5.486e-05 > 1 > ZINC02279710-552 $$$$ ZINC02280187 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.7554 -1.3796 -1.2223 C 0 0 0 0 0 0 -2.4475 -1.4022 -2.0180 C 0 0 0 0 0 0 -2.3687 -0.2365 -2.8189 O 0 0 0 0 0 0 -1.2848 -0.0483 -3.5992 C 0 0 0 0 0 0 -0.3425 -0.8376 -3.6852 O 0 0 0 0 0 0 -1.3470 1.2093 -4.3523 C 0 0 0 0 0 0 -0.4725 1.8225 -5.2201 C 0 0 0 0 0 0 -1.0962 3.0204 -5.7057 C 0 0 0 0 0 0 -0.7377 4.0429 -6.6150 C 0 0 0 0 0 0 -1.6037 5.1268 -6.8705 C 0 0 0 0 0 0 -2.8497 5.2108 -6.2189 C 0 0 0 0 0 0 -3.2342 4.2068 -5.3106 C 0 0 0 0 0 0 -2.3656 3.1292 -5.0643 C 0 0 0 0 0 0 -2.4725 2.0163 -4.2543 N 0 0 0 0 0 0 -3.2412 1.7690 -3.6498 H 0 0 0 0 0 0 0.8488 1.3411 -5.6610 C 0 0 0 0 0 0 1.9568 1.0794 -4.9195 C 0 0 0 0 0 0 2.0694 1.3634 -3.4786 C 0 0 0 0 0 0 1.2206 1.9263 -2.7881 O 0 0 0 0 0 0 3.2009 0.9810 -2.8812 N 0 0 0 0 0 0 4.2567 0.3923 -3.4490 C 0 0 0 0 0 0 5.2231 0.1048 -2.7451 O 0 0 0 0 0 0 4.2049 0.1590 -4.7885 N 0 0 0 0 0 0 3.1401 0.4933 -5.5757 C 0 0 0 0 0 0 3.1771 0.3011 -6.7974 O 0 0 0 0 0 0 5.3834 -0.4784 -5.4232 C 0 0 0 0 0 0 6.3967 0.5656 -5.9360 C 0 0 0 0 0 0 7.5929 -0.0717 -6.6197 C 0 0 0 0 0 0 7.7376 -0.0559 -7.9587 C 0 0 0 0 0 0 8.9291 -0.6427 -8.6950 C 0 0 0 0 0 0 10.1134 -0.9281 -7.7562 C 0 0 0 0 0 0 9.6400 -1.5896 -6.4560 C 0 0 0 0 0 0 8.6385 -0.6955 -5.7026 C 0 0 0 0 0 0 -3.8418 -2.2669 -0.5951 H 0 0 0 0 0 0 -3.8040 -0.5055 -0.5725 H 0 0 0 0 0 0 -4.6192 -1.3551 -1.8870 H 0 0 0 0 0 0 -2.4063 -2.2901 -2.6508 H 0 0 0 0 0 0 -1.5944 -1.4429 -1.3388 H 0 0 0 0 0 0 0.2166 3.9895 -7.1162 H 0 0 0 0 0 0 -1.3093 5.8986 -7.5683 H 0 0 0 0 0 0 -3.5087 6.0448 -6.4175 H 0 0 0 0 0 0 -4.1888 4.2659 -4.8107 H 0 0 0 0 0 0 0.8760 1.1026 -6.7150 H 0 0 0 0 0 0 3.2679 1.1615 -1.8930 H 0 0 0 0 0 0 5.8716 -1.1668 -4.7316 H 0 0 0 0 0 0 5.0802 -1.1247 -6.2495 H 0 0 0 0 0 0 5.9039 1.2375 -6.6405 H 0 0 0 0 0 0 6.7571 1.1898 -5.1170 H 0 0 0 0 0 0 6.9675 0.3847 -8.5761 H 0 0 0 0 0 0 8.6035 -1.5619 -9.1833 H 0 0 0 0 0 0 9.2381 0.0433 -9.4843 H 0 0 0 0 0 0 10.8464 -1.5589 -8.2605 H 0 0 0 0 0 0 10.6234 0.0064 -7.5174 H 0 0 0 0 0 0 9.1674 -2.5441 -6.6920 H 0 0 0 0 0 0 10.4910 -1.8184 -5.8135 H 0 0 0 0 0 0 9.1683 0.1150 -5.2009 H 0 0 0 0 0 0 8.1540 -1.2795 -4.9204 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 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 16 17 2 0 0 0 16 43 1 0 0 0 17 24 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 44 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 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 33 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 M END > ZINC02280187 > -14.2534 > 6.76731e-05 > 1 > ZINC02280187-553 $$$$ ZINC02281154 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.8578 0.0493 -0.0784 C 0 0 0 0 0 0 0.4629 -0.1751 0.0624 O 0 0 0 0 0 0 -0.3680 0.9220 0.1253 C 0 0 0 0 0 0 -1.7440 0.6711 0.2929 C 0 0 0 0 0 0 -2.6681 1.7307 0.3658 C 0 0 0 0 0 0 -2.2244 3.0649 0.2710 C 0 0 0 0 0 0 -0.8497 3.3263 0.1032 C 0 0 0 0 0 0 0.0737 2.2652 0.0307 C 0 0 0 0 0 0 -3.2246 4.2113 0.3276 C 0 0 0 0 0 0 -3.8185 4.5174 -0.9943 N 0 0 0 0 0 0 -3.1247 5.3289 -1.8451 C 0 0 0 0 0 0 -2.0921 5.8977 -1.4707 O 0 0 0 0 0 0 -3.6450 5.5012 -3.2157 C 0 0 0 0 0 0 -2.9552 6.2854 -4.0873 C 0 0 0 0 0 0 -3.1894 6.5680 -5.5154 C 0 0 0 0 0 0 -3.3844 5.5380 -6.4608 C 0 0 0 0 0 0 -3.5942 5.8424 -7.8263 C 0 0 0 0 0 0 -3.5773 7.1897 -8.2343 C 0 0 0 0 0 0 -3.3663 8.2379 -7.3131 C 0 0 0 0 0 0 -3.1713 7.9098 -5.9490 C 0 0 0 0 0 0 -3.3624 9.5280 -7.8034 O 0 0 0 0 0 0 -3.1680 10.5983 -6.8926 C 0 0 0 0 0 0 -3.7728 7.4525 -9.5570 O 0 0 0 0 0 0 -3.8123 4.8998 -8.8112 O 0 0 0 0 0 0 -4.0137 3.5531 -8.4072 C 0 0 0 0 0 0 -4.9167 4.8286 -3.5292 C 0 0 0 0 0 0 -5.5297 4.9086 -4.5905 O 0 0 0 0 0 0 -5.4455 4.0702 -2.5660 N 0 0 0 0 0 0 -4.9636 3.8689 -1.3363 C 0 0 0 0 0 0 -5.5780 3.1211 -0.5785 O 0 0 0 0 0 0 2.3759 -0.9094 -0.0992 H 0 0 0 0 0 0 2.0860 0.5674 -1.0108 H 0 0 0 0 0 0 2.2564 0.6211 0.7607 H 0 0 0 0 0 0 -2.0926 -0.3485 0.3677 H 0 0 0 0 0 0 -3.7188 1.5122 0.4955 H 0 0 0 0 0 0 -0.4965 4.3449 0.0245 H 0 0 0 0 0 0 1.1164 2.5101 -0.0991 H 0 0 0 0 0 0 -3.9883 3.9696 1.0696 H 0 0 0 0 0 0 -2.7353 5.0900 0.7524 H 0 0 0 0 0 0 -2.0400 6.7378 -3.7303 H 0 0 0 0 0 0 -3.3757 4.5153 -6.1189 H 0 0 0 0 0 0 -3.0065 8.6813 -5.2133 H 0 0 0 0 0 0 -2.1954 10.5335 -6.4032 H 0 0 0 0 0 0 -3.2002 11.5419 -7.4371 H 0 0 0 0 0 0 -3.9543 10.6269 -6.1373 H 0 0 0 0 0 0 -3.9049 6.6293 -10.0043 H 0 0 0 0 0 0 -3.1110 3.1326 -7.9623 H 0 0 0 0 0 0 -4.8398 3.4669 -7.6994 H 0 0 0 0 0 0 -4.2627 2.9486 -9.2793 H 0 0 0 0 0 0 -6.3069 3.5978 -2.7895 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 29 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 26 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 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 M END > ZINC02281154 > -24.5284 > 0.000110735 > 1 > ZINC02281154-554 $$$$ ZINC02294101 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 4.3144 2.0689 -2.1874 C 0 0 0 0 0 0 3.1723 1.0698 -2.4135 C 0 0 0 0 0 0 2.3057 0.9529 -1.2388 N 0 0 0 0 0 0 2.7044 -0.1411 -0.3511 C 0 0 0 0 0 0 1.9386 -1.4352 -0.6551 C 0 0 0 0 0 0 1.2493 1.7831 -0.9929 C 0 0 0 0 0 0 1.0098 2.9229 -1.7984 C 0 0 0 0 0 0 -0.0784 3.7789 -1.5461 C 0 0 0 0 0 0 -0.9562 3.5302 -0.4724 C 0 0 0 0 0 0 -0.7415 2.3905 0.3305 C 0 0 0 0 0 0 0.3495 1.5344 0.0743 C 0 0 0 0 0 0 -1.5940 2.1155 1.3643 O 0 0 0 0 0 0 -2.1183 4.3994 -0.2113 C 0 0 0 0 0 0 -2.1786 5.7393 0.0040 C 0 0 0 0 0 0 -0.9980 6.6103 0.1263 C 0 0 0 0 0 0 0.1742 6.2515 0.0432 O 0 0 0 0 0 0 -1.2314 7.9051 0.3551 N 0 0 0 0 0 0 -2.4174 8.5019 0.4988 C 0 0 0 0 0 0 -2.4483 9.7112 0.7180 O 0 0 0 0 0 0 -3.5299 7.7259 0.3960 N 0 0 0 0 0 0 -3.4973 6.3781 0.1765 C 0 0 0 0 0 0 -4.5481 5.7283 0.1186 O 0 0 0 0 0 0 -4.8477 8.3885 0.5479 C 0 0 0 0 0 0 -5.3341 8.3732 2.0118 C 0 0 0 0 0 0 -6.6993 9.0159 2.1780 C 0 0 0 0 0 0 -7.8100 8.2817 2.3821 C 0 0 0 0 0 0 -9.1942 8.8695 2.5927 C 0 0 0 0 0 0 -9.1484 10.3735 2.9108 C 0 0 0 0 0 0 -8.1602 11.1021 1.9917 C 0 0 0 0 0 0 -6.7350 10.5394 2.1396 C 0 0 0 0 0 0 4.9447 2.1422 -3.0737 H 0 0 0 0 0 0 3.9399 3.0677 -1.9640 H 0 0 0 0 0 0 4.9481 1.7605 -1.3558 H 0 0 0 0 0 0 3.5939 0.0939 -2.6599 H 0 0 0 0 0 0 2.5873 1.3479 -3.2906 H 0 0 0 0 0 0 3.7750 -0.3269 -0.4521 H 0 0 0 0 0 0 2.5716 0.1488 0.6915 H 0 0 0 0 0 0 0.8625 -1.3057 -0.5424 H 0 0 0 0 0 0 2.1253 -1.7711 -1.6753 H 0 0 0 0 0 0 2.2490 -2.2348 0.0175 H 0 0 0 0 0 0 1.6576 3.1749 -2.6225 H 0 0 0 0 0 0 -0.2284 4.6385 -2.1814 H 0 0 0 0 0 0 0.4798 0.6738 0.7087 H 0 0 0 0 0 0 -1.3644 1.3379 1.8486 H 0 0 0 0 0 0 -3.0501 3.8523 -0.2504 H 0 0 0 0 0 0 -0.4211 8.4971 0.4411 H 0 0 0 0 0 0 -4.8130 9.4136 0.1756 H 0 0 0 0 0 0 -5.5993 7.9158 -0.0877 H 0 0 0 0 0 0 -5.3828 7.3435 2.3698 H 0 0 0 0 0 0 -4.6257 8.8905 2.6604 H 0 0 0 0 0 0 -7.7456 7.2028 2.3900 H 0 0 0 0 0 0 -9.7765 8.6919 1.6879 H 0 0 0 0 0 0 -9.6934 8.3343 3.4010 H 0 0 0 0 0 0 -10.1455 10.8056 2.8184 H 0 0 0 0 0 0 -8.8450 10.5180 3.9489 H 0 0 0 0 0 0 -8.4875 10.9928 0.9567 H 0 0 0 0 0 0 -8.1616 12.1720 2.2031 H 0 0 0 0 0 0 -6.2844 10.9068 3.0622 H 0 0 0 0 0 0 -6.1160 10.9109 1.3233 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 3 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 45 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 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 M END > ZINC02294101 > -19.597 > 9.32653e-05 > 1 > ZINC02294101-555 $$$$ ZINC02294592 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.0473 5.8953 -2.5443 C 0 0 0 0 0 0 1.6618 5.1030 -1.3037 C 0 0 0 0 0 0 1.2631 3.8090 -1.2473 C 0 0 0 0 0 0 0.9170 3.1156 0.0945 C 0 0 1 0 0 0 -0.5373 2.6558 0.1102 C 0 0 0 0 0 0 -1.7000 3.4440 0.0319 C 0 0 0 0 0 0 -2.9510 2.7866 0.0545 C 0 0 0 0 0 0 -3.0255 1.3749 0.1525 C 0 0 0 0 0 0 -1.8504 0.5945 0.2320 C 0 0 0 0 0 0 -0.6202 1.2714 0.2096 C 0 0 0 0 0 0 0.6675 0.7420 0.2820 N 0 0 0 0 0 0 1.5821 1.7177 0.2395 C 0 0 0 0 0 0 2.7947 1.5408 0.3088 O 0 0 0 0 0 0 1.2247 4.0749 1.2751 C 0 0 0 0 0 0 1.6258 5.3577 1.0616 C 0 0 0 0 0 0 1.7485 5.8943 -0.1902 O 0 0 0 0 0 0 1.9549 6.2970 2.0223 N 0 0 0 0 0 0 1.2327 3.5299 2.6790 C 0 0 0 0 0 0 2.0004 3.9304 3.5595 O 0 0 0 0 0 0 0.3089 2.5534 2.8830 O 0 0 0 0 0 0 0.1149 1.8511 4.1153 C 0 0 0 0 0 0 -0.3388 2.7989 5.2450 C 0 0 0 0 0 0 -1.0281 0.8709 3.8047 C 0 0 0 0 0 0 1.3692 1.0424 4.5066 C 0 0 0 0 0 0 1.3276 2.9836 -2.4940 C 0 0 0 0 0 0 2.2485 3.0335 -3.3117 O 0 0 0 0 0 0 0.2819 2.1545 -2.6260 O 0 0 0 0 0 0 0.2170 1.2730 -3.7296 C 0 0 0 0 0 0 -1.0311 0.4228 -3.6401 C 0 0 0 0 0 0 -2.0008 0.3984 -4.5671 C 0 0 0 0 0 0 2.1034 6.9608 -2.3203 H 0 0 0 0 0 0 3.0243 5.5778 -2.9102 H 0 0 0 0 0 0 1.3153 5.7599 -3.3408 H 0 0 0 0 0 0 -1.6370 4.5202 -0.0448 H 0 0 0 0 0 0 -3.8599 3.3680 -0.0055 H 0 0 0 0 0 0 -3.9911 0.8908 0.1670 H 0 0 0 0 0 0 -1.9023 -0.4815 0.3097 H 0 0 0 0 0 0 0.8753 -0.2384 0.3769 H 0 0 0 0 0 0 2.1863 5.9495 2.9482 H 0 0 0 0 0 0 2.4711 7.1185 1.7433 H 0 0 0 0 0 0 -1.2068 3.3857 4.9431 H 0 0 0 0 0 0 -0.6134 2.2403 6.1401 H 0 0 0 0 0 0 0.4450 3.4976 5.5368 H 0 0 0 0 0 0 -0.7474 0.1729 3.0159 H 0 0 0 0 0 0 -1.3004 0.2826 4.6813 H 0 0 0 0 0 0 -1.9221 1.3986 3.4691 H 0 0 0 0 0 0 2.2058 1.6862 4.7777 H 0 0 0 0 0 0 1.1720 0.4006 5.3654 H 0 0 0 0 0 0 1.7004 0.4053 3.6859 H 0 0 0 0 0 0 0.2153 1.8407 -4.6615 H 0 0 0 0 0 0 1.0923 0.6218 -3.7385 H 0 0 0 0 0 0 -1.1215 -0.1930 -2.7572 H 0 0 0 0 0 0 -2.8716 -0.2291 -4.4454 H 0 0 0 0 0 0 -1.9404 1.0052 -5.4593 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 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 11 38 1 0 0 0 12 13 2 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 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 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02294592 > 4_R_12_14_3_5 > 24.7979 > 7.68229e-05 > 1 > 4_R_12_14_3_5 > 4_R_12_14_3_5 > ZINC02294592-556 $$$$ ZINC02294593 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.0093 3.1547 -0.5866 C 0 0 0 0 0 0 -1.5121 2.9946 -0.3669 C 0 0 0 0 0 0 -0.5509 3.9363 -0.5321 C 0 0 0 0 0 0 0.9481 3.6272 -0.2833 C 0 0 2 0 0 0 1.4980 4.4871 0.8501 C 0 0 0 0 0 0 1.1052 4.5016 2.2011 C 0 0 0 0 0 0 1.7575 5.4029 3.0729 C 0 0 0 0 0 0 2.7746 6.2656 2.5939 C 0 0 0 0 0 0 3.1607 6.2405 1.2349 C 0 0 0 0 0 0 2.5009 5.3333 0.3903 C 0 0 0 0 0 0 2.6983 5.1084 -0.9714 N 0 0 0 0 0 0 1.8725 4.1547 -1.4174 C 0 0 0 0 0 0 1.8403 3.7428 -2.5733 O 0 0 0 0 0 0 1.1296 2.1151 0.0143 C 0 0 0 0 0 0 0.0604 1.2839 0.1446 C 0 0 0 0 0 0 -1.2312 1.7246 0.0600 O 0 0 0 0 0 0 0.0902 -0.0787 0.3816 N 0 0 0 0 0 0 2.5157 1.5277 0.0029 C 0 0 0 0 0 0 2.7675 0.3867 -0.3969 O 0 0 0 0 0 0 3.4636 2.3777 0.4798 O 0 0 0 0 0 0 4.8630 2.0866 0.5583 C 0 0 0 0 0 0 5.4691 1.8530 -0.8411 C 0 0 0 0 0 0 5.4724 3.3666 1.1535 C 0 0 0 0 0 0 5.1468 0.9109 1.5161 C 0 0 0 0 0 0 -0.9310 5.2557 -1.1315 C 0 0 0 0 0 0 -1.7545 5.3958 -2.0379 O 0 0 0 0 0 0 -0.2586 6.2857 -0.5976 O 0 0 0 0 0 0 -0.4364 7.5906 -1.1117 C 0 0 0 0 0 0 0.5732 8.5298 -0.4890 C 0 0 0 0 0 0 1.5018 9.2101 -1.1785 C 0 0 0 0 0 0 -3.2355 3.1930 -1.6527 H 0 0 0 0 0 0 -3.5548 2.3133 -0.1586 H 0 0 0 0 0 0 -3.3807 4.0661 -0.1177 H 0 0 0 0 0 0 0.3272 3.8429 2.5599 H 0 0 0 0 0 0 1.4754 5.4347 4.1155 H 0 0 0 0 0 0 3.2604 6.9490 3.2750 H 0 0 0 0 0 0 3.9354 6.8954 0.8644 H 0 0 0 0 0 0 3.3742 5.5969 -1.5352 H 0 0 0 0 0 0 -0.7439 -0.6208 0.2102 H 0 0 0 0 0 0 0.9573 -0.5649 0.1734 H 0 0 0 0 0 0 5.2290 2.6738 -1.5178 H 0 0 0 0 0 0 6.5551 1.7716 -0.7915 H 0 0 0 0 0 0 5.1031 0.9345 -1.2998 H 0 0 0 0 0 0 5.0308 3.6016 2.1230 H 0 0 0 0 0 0 6.5490 3.2693 1.2948 H 0 0 0 0 0 0 5.3033 4.2248 0.5031 H 0 0 0 0 0 0 4.7692 -0.0357 1.1301 H 0 0 0 0 0 0 6.2178 0.7829 1.6745 H 0 0 0 0 0 0 4.6865 1.0759 2.4906 H 0 0 0 0 0 0 -0.3135 7.5885 -2.1961 H 0 0 0 0 0 0 -1.4451 7.9425 -0.8918 H 0 0 0 0 0 0 0.5210 8.6355 0.5852 H 0 0 0 0 0 0 2.1980 9.8658 -0.6763 H 0 0 0 0 0 0 1.5798 9.1220 -2.2528 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 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 11 38 1 0 0 0 12 13 2 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 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 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 2 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02294593 > 4_S_12_14_3_5 > 24.4225 > 9.00017e-05 > 1 > 4_S_12_14_3_5 > 4_S_12_14_3_5 > ZINC02294593-557 $$$$ ZINC02294814 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.9092 17.8855 2.1541 C 0 0 0 0 0 0 1.5171 17.6647 1.5560 C 0 0 0 0 0 0 1.3490 16.2888 1.2630 O 0 0 0 0 0 0 0.1889 15.8634 0.7258 C 0 0 0 0 0 0 -0.7547 16.6127 0.4673 O 0 0 0 0 0 0 0.1658 14.3922 0.4766 C 0 0 0 0 0 0 -0.9901 13.8054 -0.0870 C 0 0 0 0 0 0 -1.0463 12.4201 -0.3345 C 0 0 0 0 0 0 0.0588 11.5984 -0.0212 C 0 0 0 0 0 0 1.2176 12.1768 0.5423 C 0 0 0 0 0 0 1.2699 13.5625 0.7891 C 0 0 0 0 0 0 0.0048 10.1937 -0.2712 N 0 0 0 0 0 0 -0.3008 9.3607 0.7659 C 0 0 0 0 0 0 -0.5313 9.8183 1.8918 O 0 0 0 0 0 0 -0.3566 7.9121 0.4911 C 0 0 0 0 0 0 -0.6437 7.0592 1.5088 C 0 0 0 0 0 0 -0.8193 5.5956 1.4993 C 0 0 0 0 0 0 -1.7794 4.9837 0.6663 C 0 0 0 0 0 0 -1.9606 3.5892 0.6823 C 0 0 0 0 0 0 -1.1875 2.7814 1.5488 C 0 0 0 0 0 0 -0.2433 3.3990 2.3919 C 0 0 0 0 0 0 -0.0506 4.8034 2.3819 C 0 0 0 0 0 0 0.8585 5.4575 3.1894 O 0 0 0 0 0 0 1.6450 4.6840 4.0836 C 0 0 0 0 0 0 -1.2958 1.4103 1.6333 O 0 0 0 0 0 0 -2.2115 0.7561 0.7672 C 0 0 0 0 0 0 -0.0489 7.4844 -0.8840 C 0 0 0 0 0 0 -0.0156 6.3242 -1.2876 O 0 0 0 0 0 0 0.2214 8.4518 -1.7644 N 0 0 0 0 0 0 0.2646 9.7674 -1.5354 C 0 0 0 0 0 0 0.5353 10.5219 -2.4677 O 0 0 0 0 0 0 3.0670 18.9378 2.3901 H 0 0 0 0 0 0 3.0355 17.3136 3.0737 H 0 0 0 0 0 0 3.6885 17.5783 1.4564 H 0 0 0 0 0 0 1.4004 18.2544 0.6454 H 0 0 0 0 0 0 0.7489 17.9903 2.2591 H 0 0 0 0 0 0 -1.8442 14.4208 -0.3333 H 0 0 0 0 0 0 -1.9403 11.9949 -0.7668 H 0 0 0 0 0 0 2.0697 11.5612 0.7914 H 0 0 0 0 0 0 2.1682 13.9778 1.2225 H 0 0 0 0 0 0 -0.8266 7.4844 2.4860 H 0 0 0 0 0 0 -2.3796 5.5843 -0.0006 H 0 0 0 0 0 0 -2.6990 3.1657 0.0193 H 0 0 0 0 0 0 0.3279 2.7586 3.0451 H 0 0 0 0 0 0 1.0225 4.1508 4.8035 H 0 0 0 0 0 0 2.2724 3.9704 3.5477 H 0 0 0 0 0 0 2.3048 5.3449 4.6454 H 0 0 0 0 0 0 -2.1652 -0.3190 0.9406 H 0 0 0 0 0 0 -1.9642 0.9316 -0.2808 H 0 0 0 0 0 0 -3.2369 1.0763 0.9561 H 0 0 0 0 0 0 0.4276 8.1564 -2.7051 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 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 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 12 30 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 27 1 0 0 0 16 17 1 0 0 0 16 41 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 43 1 0 0 0 20 21 2 0 0 0 20 25 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 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 M END > ZINC02294814 > 3.19088 > 0.000118621 > 1 > ZINC02294814-558 $$$$ ZINC02295070 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -1.2845 5.5791 2.7744 C 0 0 0 0 0 0 -0.9875 6.2623 1.4334 C 0 0 0 0 0 0 0.0017 5.5159 0.6497 N 0 0 0 0 0 0 1.3226 5.9637 0.6978 C 0 0 0 0 0 0 2.3816 5.4115 0.0493 C 0 0 0 0 0 0 2.1003 4.2287 -0.8113 C 0 0 0 0 0 0 2.9719 3.6265 -1.4417 O 0 0 0 0 0 0 0.6817 3.7674 -0.8572 C 0 0 0 0 0 0 -0.3266 4.4325 -0.1134 C 0 0 0 0 0 0 -1.6550 3.9399 -0.1890 C 0 0 0 0 0 0 -2.0023 2.8159 -0.9767 C 0 0 0 0 0 0 -0.9707 2.1702 -1.7069 C 0 0 0 0 0 0 0.3484 2.6460 -1.6456 C 0 0 0 0 0 0 -1.2159 1.0679 -2.4566 F 0 0 0 0 0 0 -3.2945 2.3787 -1.0100 N 0 0 0 0 0 0 -3.8578 1.6916 -2.1713 C 0 0 0 0 0 0 -4.2326 2.5262 0.1067 C 0 0 0 0 0 0 -3.7773 1.7620 1.3611 C 0 0 0 0 0 0 -4.7661 1.9109 2.5014 C 0 0 0 0 0 0 -4.6231 2.9572 3.4315 C 0 0 0 0 0 0 -5.5456 3.0963 4.4840 C 0 0 0 0 0 0 -6.6267 2.1900 4.6210 C 0 0 0 0 0 0 -6.7743 1.1375 3.6876 C 0 0 0 0 0 0 -5.8385 1.0062 2.6306 C 0 0 0 0 0 0 -7.8452 0.2863 3.8684 O 0 0 0 0 0 0 -8.0146 -0.7924 2.9619 C 0 0 0 0 0 0 -7.5664 2.2703 5.6283 O 0 0 0 0 0 0 -7.4421 3.3056 6.5908 C 0 0 0 0 0 0 3.7195 6.0143 0.1690 C 0 0 0 0 0 0 4.6401 5.8909 -0.6392 O 0 0 0 0 0 0 3.9075 6.7346 1.2911 N 0 0 0 0 0 0 5.1234 7.3721 1.5368 N 0 0 0 0 0 0 -1.6628 4.5665 2.6380 H 0 0 0 0 0 0 -0.3854 5.5149 3.3877 H 0 0 0 0 0 0 -2.0307 6.1394 3.3381 H 0 0 0 0 0 0 -0.6342 7.2769 1.6231 H 0 0 0 0 0 0 -1.9041 6.4016 0.8595 H 0 0 0 0 0 0 1.4342 6.8495 1.3057 H 0 0 0 0 0 0 -2.4366 4.4315 0.3614 H 0 0 0 0 0 0 1.1110 2.1285 -2.2098 H 0 0 0 0 0 0 -3.3811 2.0218 -3.0954 H 0 0 0 0 0 0 -3.7177 0.6134 -2.0824 H 0 0 0 0 0 0 -4.9250 1.8866 -2.2831 H 0 0 0 0 0 0 -4.3832 3.5812 0.3356 H 0 0 0 0 0 0 -5.2186 2.1558 -0.1775 H 0 0 0 0 0 0 -3.6562 0.7034 1.1272 H 0 0 0 0 0 0 -2.8000 2.1113 1.6951 H 0 0 0 0 0 0 -3.8069 3.6584 3.3432 H 0 0 0 0 0 0 -5.4019 3.9104 5.1766 H 0 0 0 0 0 0 -5.9266 0.2148 1.9027 H 0 0 0 0 0 0 -7.1586 -1.4682 2.9816 H 0 0 0 0 0 0 -8.8944 -1.3676 3.2498 H 0 0 0 0 0 0 -8.1733 -0.4360 1.9433 H 0 0 0 0 0 0 -7.5131 4.2907 6.1281 H 0 0 0 0 0 0 -8.2540 3.2223 7.3132 H 0 0 0 0 0 0 -6.5032 3.2285 7.1406 H 0 0 0 0 0 0 3.1746 6.8142 1.9796 H 0 0 0 0 0 0 5.7370 6.7310 2.0369 H 0 0 0 0 0 0 5.5643 7.5459 0.6320 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 9 1 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 29 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 10 11 1 0 0 0 10 39 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 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC02295070 > 48.988 > 5.75653e-05 > 1 > ZINC02295070-559 $$$$ ZINC02305269 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.3677 -0.6965 0.8880 C 0 0 0 0 0 0 3.9825 0.1174 1.9827 O 0 0 0 0 0 0 3.8108 -0.6271 3.1807 C 0 0 0 0 0 0 3.3574 0.3403 4.2785 C 0 0 0 0 0 0 2.1604 1.0424 3.8395 N 0 0 0 0 0 0 0.9046 0.6938 4.1305 C 0 0 0 0 0 0 0.6336 -0.1725 4.9636 O 0 0 0 0 0 0 -0.1500 1.5023 3.4343 C 0 0 0 0 0 0 -0.0763 1.9482 2.0649 C 0 0 0 0 0 0 -1.1722 2.6854 1.6972 C 0 0 0 0 0 0 -2.3215 2.8316 2.9877 S 0 0 0 0 0 0 -1.3315 1.8610 4.0608 C 0 0 0 0 0 0 -1.7017 1.5022 5.3206 N 0 0 0 0 0 0 -2.6610 2.0017 6.1162 C 0 0 0 0 0 0 -3.4418 2.9004 5.8088 O 0 0 0 0 0 0 -2.7757 1.3242 7.4545 C 0 0 0 0 0 0 -1.6412 0.7864 8.1076 C 0 0 0 0 0 0 -1.7703 0.1696 9.3685 C 0 0 0 0 0 0 -3.0291 0.0852 10.0074 C 0 0 0 0 0 0 -4.1574 0.6366 9.3580 C 0 0 0 0 0 0 -4.0306 1.2534 8.0972 C 0 0 0 0 0 0 -3.1613 -0.5619 11.3293 N 0 3 0 0 0 0 -4.2752 -0.6141 11.8411 O 0 0 0 0 0 0 -2.1503 -1.0186 11.8542 O 0 5 0 0 0 0 -1.4145 3.2950 0.3553 C 0 0 0 0 0 0 -0.1433 3.3014 -0.5104 C 0 0 0 0 0 0 0.6301 1.9761 -0.3815 C 0 0 0 0 0 0 1.0368 1.6809 1.0765 C 0 0 0 0 0 0 4.4885 -0.0797 -0.0027 H 0 0 0 0 0 0 5.3175 -1.1971 1.0816 H 0 0 0 0 0 0 3.6110 -1.4521 0.6721 H 0 0 0 0 0 0 4.7463 -1.1102 3.4673 H 0 0 0 0 0 0 3.0648 -1.4113 3.0381 H 0 0 0 0 0 0 4.1391 1.0747 4.4736 H 0 0 0 0 0 0 3.1888 -0.1948 5.2151 H 0 0 0 0 0 0 2.2893 1.7688 3.1528 H 0 0 0 0 0 0 -1.1563 0.7526 5.7249 H 0 0 0 0 0 0 -0.6605 0.8460 7.6565 H 0 0 0 0 0 0 -0.8932 -0.2383 9.8506 H 0 0 0 0 0 0 -5.1290 0.5907 9.8292 H 0 0 0 0 0 0 -4.9033 1.6762 7.6178 H 0 0 0 0 0 0 -1.7993 4.3097 0.4648 H 0 0 0 0 0 0 -2.1942 2.7246 -0.1507 H 0 0 0 0 0 0 0.5059 4.1148 -0.1835 H 0 0 0 0 0 0 -0.3962 3.5084 -1.5508 H 0 0 0 0 0 0 1.5115 1.9786 -1.0235 H 0 0 0 0 0 0 -0.0089 1.1683 -0.7414 H 0 0 0 0 0 0 1.3764 0.6465 1.1454 H 0 0 0 0 0 0 1.8985 2.3018 1.3231 H 0 0 0 0 0 0 1 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 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 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 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 1 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 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 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 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 CHG 2 22 1 24 -1 M END > ZINC02305269 > 16.0758 > 0.000105631 > 1 > ZINC02305269-560 $$$$ ZINC02308573 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 7.0106 9.5531 2.0949 C 0 0 0 0 0 0 6.0022 8.6843 2.5825 O 0 0 0 0 0 0 6.1945 7.3393 2.1669 C 0 0 0 0 0 0 5.0316 6.5044 2.7119 C 0 0 0 0 0 0 3.7720 7.0867 2.2729 N 0 0 0 0 0 0 3.0678 6.7016 1.2057 C 0 0 0 0 0 0 3.3289 5.6762 0.5745 O 0 0 0 0 0 0 1.8805 7.5629 0.8917 C 0 0 0 0 0 0 1.8559 9.0011 0.9947 C 0 0 0 0 0 0 0.6336 9.5265 0.6640 C 0 0 0 0 0 0 -0.4987 8.2981 0.1985 S 0 0 0 0 0 0 0.6904 7.0300 0.4263 C 0 0 0 0 0 0 0.4619 5.7159 0.1542 N 0 0 0 0 0 0 -0.6951 5.0585 -0.0244 C 0 0 0 0 0 0 -1.8131 5.5692 -0.0027 O 0 0 0 0 0 0 -0.5397 3.5948 -0.3278 C 0 0 0 0 0 0 0.5231 2.8390 0.2214 C 0 0 0 0 0 0 0.6378 1.4655 -0.0643 C 0 0 0 0 0 0 -0.3115 0.8351 -0.8914 C 0 0 0 0 0 0 -1.3900 1.5679 -1.4390 C 0 0 0 0 0 0 -1.4936 2.9473 -1.1449 C 0 0 0 0 0 0 -2.3891 0.9032 -2.3016 N 0 3 0 0 0 0 -2.2673 -0.3010 -2.5057 O 0 0 0 0 0 0 -3.2920 1.5839 -2.7775 O 0 5 0 0 0 0 0.2677 10.9747 0.6628 C 0 0 0 0 0 0 1.3123 11.8314 1.3976 C 0 0 0 0 0 0 2.7456 11.3865 1.0532 C 0 0 0 0 0 0 2.9950 9.9064 1.4077 C 0 0 0 0 0 0 7.9970 9.2552 2.4531 H 0 0 0 0 0 0 7.0239 9.5697 1.0042 H 0 0 0 0 0 0 6.8192 10.5683 2.4428 H 0 0 0 0 0 0 7.1434 6.9551 2.5446 H 0 0 0 0 0 0 6.2240 7.2779 1.0773 H 0 0 0 0 0 0 5.0528 6.5035 3.8019 H 0 0 0 0 0 0 5.1255 5.4638 2.3954 H 0 0 0 0 0 0 3.4809 7.9338 2.7351 H 0 0 0 0 0 0 1.2942 5.1448 0.0933 H 0 0 0 0 0 0 1.2548 3.2989 0.8713 H 0 0 0 0 0 0 1.4527 0.8925 0.3550 H 0 0 0 0 0 0 -0.2136 -0.2202 -1.1026 H 0 0 0 0 0 0 -2.3164 3.5205 -1.5510 H 0 0 0 0 0 0 0.1851 11.3121 -0.3710 H 0 0 0 0 0 0 -0.7167 11.1163 1.1108 H 0 0 0 0 0 0 1.1635 12.8871 1.1683 H 0 0 0 0 0 0 1.1657 11.7262 2.4735 H 0 0 0 0 0 0 2.9010 11.5252 -0.0177 H 0 0 0 0 0 0 3.4783 12.0205 1.5536 H 0 0 0 0 0 0 3.9309 9.5864 0.9476 H 0 0 0 0 0 0 3.1443 9.8338 2.4853 H 0 0 0 0 0 0 1 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 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 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 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 1 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 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 2 0 0 0 22 24 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 CHG 2 22 1 24 -1 M END > ZINC02308573 > 11.9293 > 0.000111811 > 1 > ZINC02308573-561 $$$$ ZINC02314369 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 7.2399 0.7524 -3.7474 C 0 0 0 0 0 0 6.6548 -0.4385 -2.9777 C 0 0 0 0 0 0 6.1717 -0.0496 -1.6511 N 0 0 0 0 0 0 7.1750 -0.2529 -0.6040 C 0 0 0 0 0 0 7.0210 -1.6166 0.0819 C 0 0 0 0 0 0 4.9212 0.4414 -1.4153 C 0 0 0 0 0 0 4.4545 0.6569 -0.0945 C 0 0 0 0 0 0 3.1605 1.1541 0.1505 C 0 0 0 0 0 0 2.2948 1.4454 -0.9218 C 0 0 0 0 0 0 2.7467 1.2517 -2.2400 C 0 0 0 0 0 0 4.0414 0.7532 -2.4820 C 0 0 0 0 0 0 0.9312 1.9428 -0.6820 C 0 0 0 0 0 0 -0.0199 1.2644 -0.1252 N 0 0 0 0 0 0 0.1553 -0.0566 0.2415 N 0 0 0 0 0 0 0.0089 -1.0262 -0.7235 C 0 0 0 0 0 0 -0.2064 -0.8261 -1.9238 O 0 0 0 0 0 0 0.1517 -2.3948 -0.2299 C 0 0 0 0 0 0 0.3768 -2.6889 1.0604 C 0 0 0 0 0 0 0.4674 -4.1064 1.2126 C 0 0 0 0 0 0 0.6847 -5.0105 2.2744 C 0 0 0 0 0 0 0.7149 -6.4040 2.0628 C 0 0 0 0 0 0 0.5227 -6.9128 0.7529 C 0 0 0 0 0 0 0.3037 -6.0371 -0.3279 C 0 0 0 0 0 0 0.2766 -4.6519 -0.1006 C 0 0 0 0 0 0 0.0859 -3.5689 -0.9535 N 0 0 0 0 0 0 -0.0784 -3.5717 -1.9501 H 0 0 0 0 0 0 0.9348 -7.1878 3.1729 O 0 0 0 0 0 0 0.9692 -8.5975 3.0047 C 0 0 0 0 0 0 0.4793 -1.6248 1.9740 N 0 0 0 0 0 0 0.6444 -1.8194 2.9503 H 0 0 0 0 0 0 0.3755 -0.3290 1.5834 C 0 0 0 0 0 0 0.5090 0.5514 2.4331 O 0 0 0 0 0 0 6.5023 1.5410 -3.8943 H 0 0 0 0 0 0 8.0863 1.1867 -3.2150 H 0 0 0 0 0 0 7.5926 0.4411 -4.7307 H 0 0 0 0 0 0 7.4185 -1.2120 -2.8807 H 0 0 0 0 0 0 5.8552 -0.9101 -3.5498 H 0 0 0 0 0 0 8.1761 -0.1786 -1.0321 H 0 0 0 0 0 0 7.1276 0.5531 0.1289 H 0 0 0 0 0 0 6.0433 -1.7259 0.5507 H 0 0 0 0 0 0 7.1376 -2.4314 -0.6328 H 0 0 0 0 0 0 7.7762 -1.7464 0.8570 H 0 0 0 0 0 0 5.0720 0.4389 0.7621 H 0 0 0 0 0 0 2.8345 1.3092 1.1695 H 0 0 0 0 0 0 2.0947 1.4673 -3.0744 H 0 0 0 0 0 0 4.3375 0.6200 -3.5102 H 0 0 0 0 0 0 0.7091 2.9572 -1.0139 H 0 0 0 0 0 0 0.8310 -4.6273 3.2718 H 0 0 0 0 0 0 0.5392 -7.9734 0.5523 H 0 0 0 0 0 0 0.1583 -6.4314 -1.3219 H 0 0 0 0 0 0 0.0198 -8.9768 2.6242 H 0 0 0 0 0 0 1.7752 -8.8994 2.3346 H 0 0 0 0 0 0 1.1493 -9.0704 3.9700 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 3 6 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 43 1 0 0 0 8 9 1 0 0 0 8 44 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 46 1 0 0 0 12 13 2 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 15 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 29 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 32 2 0 0 0 M END > ZINC02314369 > 16.3924 > 0.000136768 > 1 > ZINC02314369-562 $$$$ ZINC02324001 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.5993 -2.5898 0.0073 C 0 0 0 0 0 0 0.4161 -1.4545 0.0381 C 0 0 0 0 0 0 0.0265 -0.1803 0.2052 C 0 0 0 0 0 0 1.0018 0.8798 0.1883 C 0 0 0 0 0 0 2.3091 0.6059 -0.0316 C 0 0 0 0 0 0 2.7620 -0.7922 -0.1748 C 0 0 0 0 0 0 3.9528 -1.0820 -0.3138 O 0 0 0 0 0 0 1.7939 -1.7649 -0.1348 N 0 0 0 0 0 0 2.2214 -3.1753 -0.2685 C 0 0 0 0 0 0 2.4394 -3.6531 -1.6960 C 0 0 0 0 0 0 1.5150 -4.6570 -2.3520 C 0 0 0 0 0 0 2.9064 -5.0693 -1.9491 C 0 0 0 0 0 0 3.3572 1.7195 -0.0863 C 0 0 2 0 0 0 4.0744 1.4810 0.6997 H 0 0 0 0 0 0 2.7476 3.0568 0.2940 C 0 0 0 0 0 0 1.4223 3.2081 0.5061 C 0 0 0 0 0 0 0.5437 2.1599 0.3954 O 0 0 0 0 0 0 0.7837 4.3845 0.8493 N 0 0 0 0 0 0 3.6561 4.1501 0.4443 C 0 0 0 0 0 0 4.3463 5.0695 0.5935 N 0 0 0 0 0 0 4.0921 1.8118 -1.4256 C 0 0 0 0 0 0 3.3578 1.7563 -2.6290 C 0 0 0 0 0 0 4.0119 1.8269 -3.8710 C 0 0 0 0 0 0 5.4206 1.9449 -3.9327 C 0 0 0 0 0 0 6.1564 2.0103 -2.7279 C 0 0 0 0 0 0 5.4964 1.9756 -1.4704 C 0 0 0 0 0 0 6.1754 2.0760 -0.2767 O 0 0 0 0 0 0 7.1066 3.1458 -0.1718 C 0 0 0 0 0 0 7.5227 2.0918 -2.8039 O 0 0 0 0 0 0 8.1538 0.8300 -2.6646 C 0 0 0 0 0 0 6.1354 1.9909 -5.1123 O 0 0 0 0 0 0 5.4202 1.9539 -6.3374 C 0 0 0 0 0 0 -1.6158 -2.1996 -0.0541 H 0 0 0 0 0 0 -0.4570 -3.2298 -0.8621 H 0 0 0 0 0 0 -0.5366 -3.1934 0.9134 H 0 0 0 0 0 0 -1.0190 0.0639 0.3312 H 0 0 0 0 0 0 3.1616 -3.3190 0.2676 H 0 0 0 0 0 0 1.5526 -3.8627 0.2453 H 0 0 0 0 0 0 2.8944 -2.9067 -2.3457 H 0 0 0 0 0 0 0.6931 -5.0674 -1.7691 H 0 0 0 0 0 0 1.3142 -4.5335 -3.4145 H 0 0 0 0 0 0 3.6368 -5.2221 -2.7416 H 0 0 0 0 0 0 3.0057 -5.7326 -1.0918 H 0 0 0 0 0 0 1.2690 5.2654 0.9663 H 0 0 0 0 0 0 -0.2174 4.4162 0.9851 H 0 0 0 0 0 0 2.2823 1.6573 -2.6062 H 0 0 0 0 0 0 3.4093 1.7759 -4.7642 H 0 0 0 0 0 0 7.1504 3.4824 0.8638 H 0 0 0 0 0 0 8.1086 2.8227 -0.4530 H 0 0 0 0 0 0 6.8269 4.0050 -0.7842 H 0 0 0 0 0 0 9.2342 0.9516 -2.7378 H 0 0 0 0 0 0 7.9312 0.3768 -1.6974 H 0 0 0 0 0 0 7.8382 0.1439 -3.4520 H 0 0 0 0 0 0 4.7361 2.7989 -6.4255 H 0 0 0 0 0 0 6.1255 2.0137 -7.1662 H 0 0 0 0 0 0 4.8632 1.0223 -6.4456 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 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 13 21 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 44 1 0 0 0 18 45 1 0 0 0 19 20 3 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 31 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02324001 > 13_S_5_15_21_14 > 79.6452 > 7.31111e-05 > 1 > 13_S_5_15_21_14 > 13_S_5_15_21_14 > ZINC02324001-563 $$$$ ZINC02324003 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.9788 1.1293 0.2623 C 0 0 0 0 0 0 1.6020 1.7807 0.2326 C 0 0 0 0 0 0 0.4993 1.0620 -0.0333 C 0 0 0 0 0 0 -0.7885 1.7068 -0.0757 C 0 0 0 0 0 0 -0.8973 3.0375 0.1480 C 0 0 0 0 0 0 0.3114 3.8538 0.3769 C 0 0 0 0 0 0 0.2608 5.0813 0.4856 O 0 0 0 0 0 0 1.5053 3.1816 0.4612 N 0 0 0 0 0 0 2.7205 3.9616 0.7824 C 0 0 0 0 0 0 3.3865 4.6467 -0.4012 C 0 0 0 0 0 0 4.7498 4.2220 -0.9057 C 0 0 0 0 0 0 4.5949 5.5275 -0.1720 C 0 0 0 0 0 0 -2.2567 3.7396 0.1272 C 0 0 1 0 0 0 -2.1782 4.4980 -0.6523 H 0 0 0 0 0 0 -3.3513 2.7887 -0.3226 C 0 0 0 0 0 0 -3.1202 1.4745 -0.5322 C 0 0 0 0 0 0 -1.8789 0.9169 -0.3557 O 0 0 0 0 0 0 -4.0546 0.5400 -0.9361 N 0 0 0 0 0 0 -4.6419 3.3628 -0.5412 C 0 0 0 0 0 0 -5.7057 3.7751 -0.7469 N 0 0 0 0 0 0 -2.6251 4.4155 1.4500 C 0 0 0 0 0 0 -2.4466 3.7172 2.6628 C 0 0 0 0 0 0 -2.7684 4.3208 3.8907 C 0 0 0 0 0 0 -3.2677 5.6443 3.9289 C 0 0 0 0 0 0 -3.4557 6.3414 2.7141 C 0 0 0 0 0 0 -3.1661 5.7224 1.4687 C 0 0 0 0 0 0 -3.3743 6.3550 0.2636 O 0 0 0 0 0 0 -4.6500 6.9573 0.0832 C 0 0 0 0 0 0 -3.9097 7.6336 2.7695 O 0 0 0 0 0 0 -2.8615 8.5851 2.6922 C 0 0 0 0 0 0 -3.5786 6.3133 5.0953 O 0 0 0 0 0 0 -3.4289 5.6268 6.3282 C 0 0 0 0 0 0 2.9328 0.1073 -0.1157 H 0 0 0 0 0 0 3.6873 1.6643 -0.3681 H 0 0 0 0 0 0 3.3665 1.0822 1.2804 H 0 0 0 0 0 0 0.5660 -0.0007 -0.2198 H 0 0 0 0 0 0 2.4667 4.7396 1.5054 H 0 0 0 0 0 0 3.4577 3.3700 1.3219 H 0 0 0 0 0 0 2.6851 5.0290 -1.1415 H 0 0 0 0 0 0 5.2722 3.4230 -0.3836 H 0 0 0 0 0 0 4.9222 4.2650 -1.9795 H 0 0 0 0 0 0 4.6642 6.4447 -0.7540 H 0 0 0 0 0 0 4.9964 5.5870 0.8380 H 0 0 0 0 0 0 -5.0263 0.7659 -1.1093 H 0 0 0 0 0 0 -3.8016 -0.4297 -1.0681 H 0 0 0 0 0 0 -2.0591 2.7088 2.6582 H 0 0 0 0 0 0 -2.6114 3.7498 4.7922 H 0 0 0 0 0 0 -5.4355 6.4492 0.6456 H 0 0 0 0 0 0 -4.6322 8.0079 0.3719 H 0 0 0 0 0 0 -4.9214 6.9127 -0.9713 H 0 0 0 0 0 0 -2.3118 8.4986 1.7537 H 0 0 0 0 0 0 -3.2763 9.5913 2.7467 H 0 0 0 0 0 0 -2.1603 8.4648 3.5193 H 0 0 0 0 0 0 -3.7303 6.2844 7.1435 H 0 0 0 0 0 0 -4.0617 4.7393 6.3700 H 0 0 0 0 0 0 -2.3906 5.3414 6.5019 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 12 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 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 13 21 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 44 1 0 0 0 18 45 1 0 0 0 19 20 3 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 31 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02324003 > 13_R_5_15_21_14 > 79.6949 > 6.89658e-05 > 1 > 13_R_5_15_21_14 > 13_R_5_15_21_14 > ZINC02324003-564 $$$$ ZINC02324963 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 4.7408 0.6799 -2.3379 C 0 0 0 0 0 0 3.7551 0.5382 -1.1967 C 0 0 0 0 0 0 3.9446 -0.4528 -0.2134 C 0 0 0 0 0 0 3.0277 -0.5756 0.8466 C 0 0 0 0 0 0 1.9213 0.2905 0.9289 C 0 0 0 0 0 0 1.7182 1.2918 -0.0514 C 0 0 0 0 0 0 2.6473 1.4057 -1.1138 C 0 0 0 0 0 0 0.5932 2.1738 0.0273 N 0 0 0 0 0 0 0.6606 3.5098 -0.0911 C 0 0 0 0 0 0 1.6662 4.1864 -0.3034 O 0 0 0 0 0 0 -0.7031 4.1527 0.1066 C 0 0 0 0 0 0 -1.6584 2.9577 0.1629 C 0 0 2 0 0 0 -2.2818 2.9922 1.0572 H 0 0 0 0 0 0 -0.6742 1.7786 0.2304 C 0 0 0 0 0 0 -1.0642 0.6312 0.4626 O 0 0 0 0 0 0 -2.4993 2.8289 -1.0526 N 0 0 2 0 0 0 -3.3989 1.7549 -1.0235 N 0 0 0 0 0 0 -3.5002 0.9331 -2.0769 C 0 0 0 0 0 0 -2.9499 1.1553 -3.1545 O 0 0 0 0 0 0 -4.3687 -0.2683 -1.8729 C 0 0 0 0 0 0 -4.2920 -1.0107 -0.6748 C 0 0 0 0 0 0 -5.1010 -2.1560 -0.4856 C 0 0 0 0 0 0 -5.9852 -2.5475 -1.5161 C 0 0 0 0 0 0 -6.0582 -1.8273 -2.7308 C 0 0 0 0 0 0 -5.2338 -0.6895 -2.9023 C 0 0 0 0 0 0 -6.9387 -2.2867 -3.6887 O 0 0 0 0 0 0 -7.0123 -1.5944 -4.9258 C 0 0 0 0 0 0 -6.7865 -3.6435 -1.3286 O 0 0 0 0 0 0 -6.2200 -4.8381 -1.8386 C 0 0 0 0 0 0 -5.0763 -2.9295 0.6567 O 0 0 0 0 0 0 -4.0957 -2.6466 1.6437 C 0 0 0 0 0 0 5.4340 1.4967 -2.1354 H 0 0 0 0 0 0 5.3181 -0.2344 -2.4771 H 0 0 0 0 0 0 4.2200 0.8943 -3.2715 H 0 0 0 0 0 0 4.7918 -1.1213 -0.2667 H 0 0 0 0 0 0 3.1730 -1.3371 1.5987 H 0 0 0 0 0 0 1.2306 0.1746 1.7518 H 0 0 0 0 0 0 2.5171 2.1640 -1.8732 H 0 0 0 0 0 0 -0.7072 4.7186 1.0383 H 0 0 0 0 0 0 -0.9234 4.8355 -0.7146 H 0 0 0 0 0 0 -1.9324 2.7388 -1.8985 H 0 0 0 0 0 0 -3.9065 1.5461 -0.1761 H 0 0 0 0 0 0 -3.5901 -0.6982 0.0840 H 0 0 0 0 0 0 -5.2500 -0.1150 -3.8166 H 0 0 0 0 0 0 -7.3384 -0.5628 -4.7867 H 0 0 0 0 0 0 -6.0540 -1.6052 -5.4467 H 0 0 0 0 0 0 -7.7420 -2.0860 -5.5691 H 0 0 0 0 0 0 -6.8941 -5.6726 -1.6468 H 0 0 0 0 0 0 -6.0613 -4.7755 -2.9160 H 0 0 0 0 0 0 -5.2663 -5.0587 -1.3570 H 0 0 0 0 0 0 -4.1687 -3.3838 2.4432 H 0 0 0 0 0 0 -3.0863 -2.7045 1.2337 H 0 0 0 0 0 0 -4.2505 -1.6629 2.0884 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 8 1 0 0 0 7 38 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 39 1 0 0 0 11 40 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 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02324963 > 12_R_16_14_11_13 > 54.8311 > 6.60604e-05 > 1 > 12_R_16_14_11_13 > 16_R_17_12_41 > 12_R_16_14_11_13 > 16_R_17_12_41 > ZINC02324963-565 $$$$ ZINC02324965 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 9.6061 2.8664 -1.3056 C 0 0 0 0 0 0 8.2561 3.2252 -1.8913 C 0 0 0 0 0 0 7.9006 2.7762 -3.1777 C 0 0 0 0 0 0 6.6464 3.1135 -3.7164 C 0 0 0 0 0 0 5.7431 3.8942 -2.9714 C 0 0 0 0 0 0 6.0830 4.3543 -1.6743 C 0 0 0 0 0 0 7.3544 4.0140 -1.1490 C 0 0 0 0 0 0 5.1522 5.1295 -0.9028 N 0 0 0 0 0 0 4.9229 4.9596 0.4122 C 0 0 0 0 0 0 5.4166 4.1024 1.1436 O 0 0 0 0 0 0 3.8936 5.9517 0.9289 C 0 0 0 0 0 0 3.3083 6.5352 -0.3624 C 0 0 1 0 0 0 3.2765 7.6247 -0.3267 H 0 0 0 0 0 0 4.3420 6.0823 -1.4019 C 0 0 0 0 0 0 4.3545 6.5365 -2.5460 O 0 0 0 0 0 0 1.9671 6.0138 -0.7634 N 0 0 1 0 0 0 1.8707 4.6107 -0.8585 N 0 0 0 0 0 0 1.2374 3.8840 0.0716 C 0 0 0 0 0 0 0.5956 4.3864 0.9914 O 0 0 0 0 0 0 1.3636 2.4010 -0.0891 C 0 0 0 0 0 0 0.2646 1.5668 0.1956 C 0 0 0 0 0 0 0.3765 0.1610 0.0708 C 0 0 0 0 0 0 1.6118 -0.3964 -0.3307 C 0 0 0 0 0 0 2.7347 0.4242 -0.5878 C 0 0 0 0 0 0 2.5975 1.8265 -0.4671 C 0 0 0 0 0 0 3.9149 -0.1964 -0.9444 O 0 0 0 0 0 0 5.0953 0.5906 -1.0360 C 0 0 0 0 0 0 1.7231 -1.7585 -0.4369 O 0 0 0 0 0 0 1.6017 -2.2274 -1.7684 C 0 0 0 0 0 0 -0.6622 -0.7142 0.3128 O 0 0 0 0 0 0 -1.8770 -0.1928 0.8299 C 0 0 0 0 0 0 10.3187 3.6725 -1.4814 H 0 0 0 0 0 0 9.5296 2.7027 -0.2302 H 0 0 0 0 0 0 10.0002 1.9550 -1.7561 H 0 0 0 0 0 0 8.5875 2.1759 -3.7571 H 0 0 0 0 0 0 6.3760 2.7726 -4.7053 H 0 0 0 0 0 0 4.7874 4.1329 -3.4156 H 0 0 0 0 0 0 7.6485 4.3500 -0.1644 H 0 0 0 0 0 0 4.3971 6.7156 1.5216 H 0 0 0 0 0 0 3.1547 5.4615 1.5623 H 0 0 0 0 0 0 1.2523 6.3312 -0.1063 H 0 0 0 0 0 0 2.2597 4.1435 -1.6664 H 0 0 0 0 0 0 -0.6590 2.0320 0.5068 H 0 0 0 0 0 0 3.4442 2.4715 -0.6422 H 0 0 0 0 0 0 5.0314 1.3042 -1.8573 H 0 0 0 0 0 0 5.2990 1.1261 -0.1072 H 0 0 0 0 0 0 5.9480 -0.0586 -1.2336 H 0 0 0 0 0 0 2.3999 -1.8425 -2.4042 H 0 0 0 0 0 0 1.6614 -3.3155 -1.7782 H 0 0 0 0 0 0 0.6416 -1.9399 -2.1996 H 0 0 0 0 0 0 -1.7183 0.3265 1.7761 H 0 0 0 0 0 0 -2.3541 0.4840 0.1200 H 0 0 0 0 0 0 -2.5687 -1.0139 1.0172 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 8 1 0 0 0 7 38 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 39 1 0 0 0 11 40 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 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02324965 > 12_S_16_14_11_13 > 54.6273 > 0.000115661 > 1 > 12_S_16_14_11_13 > 16_S_17_12_41 > 12_S_16_14_11_13 > 16_S_17_12_41 > ZINC02324965-566 $$$$ ZINC02327995 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 4.6054 -4.2984 0.2818 C 0 0 0 0 0 0 4.1296 -2.8564 0.0601 C 0 0 0 0 0 0 3.6082 -2.1941 1.3450 C 0 0 0 0 0 0 3.1502 -0.7625 1.1050 C 0 0 0 0 0 0 4.0040 0.3530 1.3189 C 0 0 0 0 0 0 3.4897 1.6559 1.0776 C 0 0 0 0 0 0 2.1663 1.8006 0.6103 C 0 0 0 0 0 0 1.2632 2.8836 0.2350 C 0 0 0 0 0 0 0.0554 2.2541 -0.1528 C 0 0 0 0 0 0 -1.0278 3.0422 -0.5657 C 0 0 0 0 0 0 -0.8656 4.3750 -0.5766 N 0 0 0 0 0 0 0.3115 4.8662 -0.1958 C 0 0 0 0 0 0 1.4033 4.2123 0.2108 N 0 0 0 0 0 0 -2.2262 2.5453 -0.9681 N 0 0 0 0 0 0 -3.4364 3.3703 -0.9943 C 0 0 0 0 0 0 -3.8694 3.8116 0.4175 C 0 0 1 0 0 0 -3.0410 4.2626 0.9649 H 0 0 0 0 0 0 -5.0288 4.8102 0.3759 C 0 0 0 0 0 0 -4.3172 2.6758 1.1208 O 0 0 0 0 0 0 -2.3971 1.1755 -1.4565 C 0 0 0 0 0 0 -3.0828 0.2570 -0.4264 C 0 0 1 0 0 0 -4.1423 0.5098 -0.3591 H 0 0 0 0 0 0 -2.9614 -1.2232 -0.7959 C 0 0 0 0 0 0 -2.4991 0.4523 0.8470 O 0 0 0 0 0 0 0.1736 0.8856 -0.0278 O 0 0 0 0 0 0 1.4414 0.5934 0.4266 C 0 0 0 0 0 0 1.8820 -0.6696 0.6533 N 0 0 0 0 0 0 4.3328 2.9059 1.2896 C 0 0 0 0 0 0 5.5879 2.6630 2.1360 C 0 0 0 0 0 0 6.3224 1.4034 1.6732 C 0 0 0 0 0 0 5.4362 0.1585 1.8165 C 0 0 0 0 0 0 3.7962 -4.9275 0.6542 H 0 0 0 0 0 0 4.9629 -4.7370 -0.6503 H 0 0 0 0 0 0 5.4224 -4.3399 1.0028 H 0 0 0 0 0 0 3.3397 -2.8465 -0.6924 H 0 0 0 0 0 0 4.9475 -2.2633 -0.3498 H 0 0 0 0 0 0 4.3599 -2.2311 2.1322 H 0 0 0 0 0 0 2.7620 -2.7658 1.7294 H 0 0 0 0 0 0 0.3966 5.9420 -0.2220 H 0 0 0 0 0 0 -3.2379 4.2518 -1.6062 H 0 0 0 0 0 0 -4.2575 2.8475 -1.4864 H 0 0 0 0 0 0 -5.8974 4.3905 -0.1322 H 0 0 0 0 0 0 -5.3369 5.0921 1.3831 H 0 0 0 0 0 0 -4.7405 5.7213 -0.1485 H 0 0 0 0 0 0 -3.6304 2.0075 1.0849 H 0 0 0 0 0 0 -2.9907 1.1946 -2.3716 H 0 0 0 0 0 0 -1.4379 0.7610 -1.7656 H 0 0 0 0 0 0 -1.9191 -1.5401 -0.8511 H 0 0 0 0 0 0 -3.4621 -1.8517 -0.0585 H 0 0 0 0 0 0 -3.4221 -1.4231 -1.7637 H 0 0 0 0 0 0 -1.5639 0.3040 0.7679 H 0 0 0 0 0 0 4.6178 3.2825 0.3066 H 0 0 0 0 0 0 3.7238 3.6840 1.7520 H 0 0 0 0 0 0 6.2431 3.5333 2.0925 H 0 0 0 0 0 0 5.2999 2.5413 3.1810 H 0 0 0 0 0 0 6.6096 1.5254 0.6276 H 0 0 0 0 0 0 7.2491 1.2691 2.2324 H 0 0 0 0 0 0 5.3855 -0.1270 2.8682 H 0 0 0 0 0 0 5.9085 -0.6698 1.2875 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 3 37 1 0 0 0 3 38 1 0 0 0 4 27 2 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 26 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 25 1 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 39 1 0 0 0 14 15 1 0 0 0 14 20 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 18 1 0 0 0 16 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC02327995 > 16_R_19_15_18_17 > 21_R_24_20_23_22 > -117.424 > 7.61567e-05 > 1 > 16_R_19_15_18_17 > 21_R_24_20_23_22 > 16_R_19_15_18_17 > 21_R_24_20_23_22 > ZINC02327995-567 $$$$ ZINC02328000 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -0.3375 -10.8657 -3.7153 C 0 0 0 0 0 0 0.0517 -9.7484 -2.7380 C 0 0 0 0 0 0 -1.1650 -9.0704 -2.0887 C 0 0 0 0 0 0 -0.7565 -7.9726 -1.1168 C 0 0 0 0 0 0 -0.6116 -8.2089 0.2768 C 0 0 0 0 0 0 -0.2341 -7.1227 1.1121 C 0 0 0 0 0 0 0.0097 -5.8588 0.5343 C 0 0 0 0 0 0 0.4108 -4.5268 0.9753 C 0 0 0 0 0 0 0.4561 -3.7333 -0.1970 C 0 0 0 0 0 0 0.8091 -2.3792 -0.1005 C 0 0 0 0 0 0 1.0873 -1.8933 1.1221 N 0 0 0 0 0 0 1.0249 -2.7280 2.1601 C 0 0 0 0 0 0 0.7045 -4.0235 2.1774 N 0 0 0 0 0 0 0.8984 -1.5269 -1.1580 N 0 0 0 0 0 0 1.0661 -0.0761 -1.0102 C 0 0 0 0 0 0 -0.2017 0.6154 -0.4689 C 0 0 2 0 0 0 -1.1014 0.1019 -0.8126 H 0 0 0 0 0 0 -0.2819 2.0906 -0.8705 C 0 0 0 0 0 0 -0.1406 0.5747 0.9357 O 0 0 0 0 0 0 0.8090 -1.9787 -2.5474 C 0 0 0 0 0 0 -0.6502 -2.0775 -3.0341 C 0 0 2 0 0 0 -1.2963 -2.4751 -2.2494 H 0 0 0 0 0 0 -0.7878 -2.9642 -4.2748 C 0 0 0 0 0 0 -1.0977 -0.7831 -3.3784 O 0 0 0 0 0 0 0.1124 -4.4965 -1.2931 O 0 0 0 0 0 0 -0.1593 -5.7801 -0.8734 C 0 0 0 0 0 0 -0.5275 -6.7830 -1.7110 N 0 0 0 0 0 0 -0.0635 -7.2859 2.6163 C 0 0 0 0 0 0 -0.7035 -8.5639 3.1712 C 0 0 0 0 0 0 -0.3532 -9.7717 2.3003 C 0 0 0 0 0 0 -0.8740 -9.5941 0.8675 C 0 0 0 0 0 0 -0.8976 -11.6547 -3.2127 H 0 0 0 0 0 0 -0.9544 -10.4809 -4.5282 H 0 0 0 0 0 0 0.5490 -11.3194 -4.1594 H 0 0 0 0 0 0 0.6416 -8.9957 -3.2632 H 0 0 0 0 0 0 0.6999 -10.1551 -1.9613 H 0 0 0 0 0 0 -1.8001 -9.8047 -1.5955 H 0 0 0 0 0 0 -1.7895 -8.6266 -2.8656 H 0 0 0 0 0 0 1.2615 -2.2940 3.1197 H 0 0 0 0 0 0 1.3045 0.3605 -1.9800 H 0 0 0 0 0 0 1.9302 0.1430 -0.3803 H 0 0 0 0 0 0 0.5932 2.6453 -0.5310 H 0 0 0 0 0 0 -0.3494 2.1954 -1.9534 H 0 0 0 0 0 0 -1.1649 2.5636 -0.4397 H 0 0 0 0 0 0 0.2786 -0.2595 1.1558 H 0 0 0 0 0 0 1.3917 -1.3384 -3.2101 H 0 0 0 0 0 0 1.2981 -2.9495 -2.6291 H 0 0 0 0 0 0 -0.4891 -3.9895 -4.0503 H 0 0 0 0 0 0 -1.8221 -2.9983 -4.6189 H 0 0 0 0 0 0 -0.1687 -2.6117 -5.0998 H 0 0 0 0 0 0 -0.5700 -0.4545 -4.0894 H 0 0 0 0 0 0 1.0061 -7.2864 2.8291 H 0 0 0 0 0 0 -0.4782 -6.4163 3.1281 H 0 0 0 0 0 0 -0.3878 -8.7234 4.2025 H 0 0 0 0 0 0 -1.7875 -8.4445 3.1918 H 0 0 0 0 0 0 0.7313 -9.8901 2.2795 H 0 0 0 0 0 0 -0.7539 -10.6893 2.7329 H 0 0 0 0 0 0 -1.9520 -9.7611 0.8540 H 0 0 0 0 0 0 -0.4281 -10.3627 0.2356 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 3 37 1 0 0 0 3 38 1 0 0 0 4 27 2 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 26 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 25 1 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 39 1 0 0 0 14 15 1 0 0 0 14 20 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 18 1 0 0 0 16 19 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC02328000 > 16_S_19_15_18_17 > 21_S_24_20_23_22 > -114.896 > 8.13517e-05 > 1 > 16_S_19_15_18_17 > 21_S_24_20_23_22 > 16_S_19_15_18_17 > 21_S_24_20_23_22 > ZINC02328000-568 $$$$ ZINC02329862 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.6149 -4.8770 1.4103 C 0 0 0 0 0 0 3.2921 -4.4207 0.9905 N 0 0 0 0 0 0 2.2571 -5.4507 1.0358 C 0 0 0 0 0 0 3.0474 -3.1508 0.5726 C 0 0 0 0 0 0 4.1070 -2.2805 0.2265 C 0 0 0 0 0 0 3.8517 -0.9653 -0.2073 C 0 0 0 0 0 0 2.5326 -0.4793 -0.3059 C 0 0 0 0 0 0 1.4711 -1.3431 0.0408 C 0 0 0 0 0 0 1.7251 -2.6593 0.4717 C 0 0 0 0 0 0 2.3306 0.9087 -0.7691 C 0 0 0 0 0 0 1.3572 1.4613 -1.5308 C 0 0 0 0 0 0 1.3857 2.8688 -1.7609 C 0 0 0 0 0 0 1.4314 4.0162 -1.9066 N 0 0 0 0 0 0 0.2854 0.7123 -2.1820 C 0 0 0 0 0 0 0.4198 -0.4192 -2.6457 O 0 0 0 0 0 0 -0.8843 1.3822 -2.2025 N 0 0 0 0 0 0 -2.0725 1.0281 -2.7676 C 0 0 0 0 0 0 -3.3126 1.5501 -2.4388 C 0 0 0 0 0 0 -4.3762 1.0551 -3.2772 C 0 0 0 0 0 0 -3.9347 0.1326 -4.1903 C 0 0 0 0 0 0 -2.2259 -0.1347 -4.0714 S 0 0 0 0 0 0 -4.7700 -0.5713 -5.2091 C 0 0 0 0 0 0 -6.2736 -0.4078 -4.9317 C 0 0 0 0 0 0 -6.6103 1.0306 -4.4975 C 0 0 0 0 0 0 -5.8340 1.4517 -3.2326 C 0 0 0 0 0 0 -3.4788 2.5570 -1.3392 C 0 0 0 0 0 0 -2.6182 3.3820 -1.0489 O 0 0 0 0 0 0 -4.5781 2.4417 -0.6052 N 0 0 0 0 0 0 5.0997 -4.1318 2.0424 H 0 0 0 0 0 0 4.5643 -5.8004 1.9885 H 0 0 0 0 0 0 5.2489 -5.0577 0.5414 H 0 0 0 0 0 0 1.6344 -5.4131 0.1406 H 0 0 0 0 0 0 2.6801 -6.4546 1.0869 H 0 0 0 0 0 0 1.6167 -5.3098 1.9073 H 0 0 0 0 0 0 5.1331 -2.6099 0.2733 H 0 0 0 0 0 0 4.6843 -0.3310 -0.4730 H 0 0 0 0 0 0 0.4466 -1.0089 -0.0133 H 0 0 0 0 0 0 0.8810 -3.2790 0.7304 H 0 0 0 0 0 0 3.0763 1.5974 -0.3981 H 0 0 0 0 0 0 -0.9227 2.2634 -1.7025 H 0 0 0 0 0 0 -4.5370 -0.1620 -6.1929 H 0 0 0 0 0 0 -4.5077 -1.6293 -5.2478 H 0 0 0 0 0 0 -6.8528 -0.6986 -5.8088 H 0 0 0 0 0 0 -6.5640 -1.0893 -4.1310 H 0 0 0 0 0 0 -6.3502 1.7060 -5.3140 H 0 0 0 0 0 0 -7.6827 1.1443 -4.3366 H 0 0 0 0 0 0 -5.9379 2.5291 -3.0972 H 0 0 0 0 0 0 -6.3087 0.9838 -2.3702 H 0 0 0 0 0 0 -5.2325 1.7041 -0.8037 H 0 0 0 0 0 0 -4.7005 3.0748 0.1683 H 0 0 0 0 0 0 1 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 12 1 0 0 0 11 14 1 0 0 0 12 13 3 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 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 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 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 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02329862 > 8.12593 > 7.94533e-05 > 1 > ZINC02329862-569 $$$$ ZINC02334433 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.7879 0.0446 -2.3406 C 0 0 0 0 0 0 4.6396 0.8708 -2.2213 O 0 0 0 0 0 0 3.7968 0.6628 -1.1514 C 0 0 0 0 0 0 3.9945 -0.3311 -0.1622 C 0 0 0 0 0 0 3.0773 -0.4717 0.8959 C 0 0 0 0 0 0 1.9559 0.3732 0.9806 C 0 0 0 0 0 0 1.7390 1.3722 0.0029 C 0 0 0 0 0 0 2.6700 1.5036 -1.0558 C 0 0 0 0 0 0 0.5975 2.2334 0.0790 N 0 0 0 0 0 0 0.6426 3.5712 -0.0251 C 0 0 0 0 0 0 1.6409 4.2669 -0.2057 O 0 0 0 0 0 0 -0.7359 4.1878 0.1542 C 0 0 0 0 0 0 -1.6696 2.9748 0.1933 C 0 0 2 0 0 0 -2.3016 2.9922 1.0821 H 0 0 0 0 0 0 -0.6648 1.8133 0.2623 C 0 0 0 0 0 0 -1.0344 0.6568 0.4821 O 0 0 0 0 0 0 -2.4967 2.8383 -1.0305 N 0 0 2 0 0 0 -3.3847 1.7544 -1.0107 N 0 0 0 0 0 0 -3.4577 0.9247 -2.0603 C 0 0 0 0 0 0 -2.8857 1.1436 -3.1272 O 0 0 0 0 0 0 -4.3231 -0.2808 -1.8674 C 0 0 0 0 0 0 -4.2698 -1.0140 -0.6624 C 0 0 0 0 0 0 -5.0761 -2.1629 -0.4838 C 0 0 0 0 0 0 -5.9333 -2.5678 -1.5319 C 0 0 0 0 0 0 -5.9824 -1.8567 -2.7532 C 0 0 0 0 0 0 -5.1612 -0.7149 -2.9136 C 0 0 0 0 0 0 -6.8378 -2.3280 -3.7279 O 0 0 0 0 0 0 -6.8858 -1.6456 -4.9718 C 0 0 0 0 0 0 -6.7317 -3.6676 -1.3542 O 0 0 0 0 0 0 -6.1528 -4.8600 -1.8552 C 0 0 0 0 0 0 -5.0737 -2.9282 0.6643 O 0 0 0 0 0 0 -4.1222 -2.6289 1.6746 C 0 0 0 0 0 0 6.4502 0.1561 -1.4810 H 0 0 0 0 0 0 5.5136 -1.0051 -2.4534 H 0 0 0 0 0 0 6.3492 0.3354 -3.2285 H 0 0 0 0 0 0 4.8412 -0.9992 -0.1928 H 0 0 0 0 0 0 3.2340 -1.2336 1.6453 H 0 0 0 0 0 0 1.2647 0.2428 1.8012 H 0 0 0 0 0 0 2.5307 2.2592 -1.8157 H 0 0 0 0 0 0 -0.7645 4.7512 1.0870 H 0 0 0 0 0 0 -0.9565 4.8683 -0.6687 H 0 0 0 0 0 0 -1.9202 2.7548 -1.8706 H 0 0 0 0 0 0 -3.9119 1.5504 -0.1743 H 0 0 0 0 0 0 -3.5878 -0.6916 0.1101 H 0 0 0 0 0 0 -5.1597 -0.1471 -3.8322 H 0 0 0 0 0 0 -7.5970 -2.1463 -5.6285 H 0 0 0 0 0 0 -7.2209 -0.6149 -4.8485 H 0 0 0 0 0 0 -5.9152 -1.6546 -5.4696 H 0 0 0 0 0 0 -5.2033 -5.0740 -1.3623 H 0 0 0 0 0 0 -6.8242 -5.6979 -1.6689 H 0 0 0 0 0 0 -5.9822 -4.7994 -2.9309 H 0 0 0 0 0 0 -3.1018 -2.6823 1.2921 H 0 0 0 0 0 0 -4.2965 -1.6426 2.1062 H 0 0 0 0 0 0 -4.2108 -3.3597 2.4783 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 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 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 40 1 0 0 0 12 41 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 17 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 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 31 1 0 0 0 24 25 2 0 0 0 24 29 1 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 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02334433 > 13_R_17_15_12_14 > 59.0539 > 6.52595e-05 > 1 > 13_R_17_15_12_14 > 17_R_18_13_42 > 13_R_17_15_12_14 > 17_R_18_13_42 > ZINC02334433-570 $$$$ ZINC02334434 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 10.4712 2.3890 -2.2155 C 0 0 0 0 0 0 9.5335 3.1490 -1.4677 O 0 0 0 0 0 0 8.2970 3.3882 -2.0257 C 0 0 0 0 0 0 7.9034 2.9442 -3.3109 C 0 0 0 0 0 0 6.6171 3.2382 -3.7986 C 0 0 0 0 0 0 5.7100 3.9715 -3.0128 C 0 0 0 0 0 0 6.0790 4.4235 -1.7226 C 0 0 0 0 0 0 7.3804 4.1242 -1.2489 C 0 0 0 0 0 0 5.1492 5.1523 -0.9069 N 0 0 0 0 0 0 4.9544 4.9351 0.4060 C 0 0 0 0 0 0 5.4726 4.0556 1.0921 O 0 0 0 0 0 0 3.9255 5.8954 0.9804 C 0 0 0 0 0 0 3.3012 6.5138 -0.2765 C 0 0 1 0 0 0 3.2600 7.6013 -0.2052 H 0 0 0 0 0 0 4.3118 6.1055 -1.3567 C 0 0 0 0 0 0 4.2841 6.5861 -2.4897 O 0 0 0 0 0 0 1.9552 5.9918 -0.6594 N 0 0 1 0 0 0 1.8690 4.5913 -0.7906 N 0 0 0 0 0 0 1.2557 3.8344 0.1287 C 0 0 0 0 0 0 0.6229 4.3054 1.0710 O 0 0 0 0 0 0 1.3930 2.3580 -0.0754 C 0 0 0 0 0 0 0.3024 1.5061 0.1889 C 0 0 0 0 0 0 0.4246 0.1056 0.0195 C 0 0 0 0 0 0 1.6636 -0.4277 -0.4072 C 0 0 0 0 0 0 2.7768 0.4099 -0.6429 C 0 0 0 0 0 0 2.6296 1.8062 -0.4770 C 0 0 0 0 0 0 3.9563 -0.1893 -1.0350 O 0 0 0 0 0 0 5.1402 0.5975 -1.0560 C 0 0 0 0 0 0 1.8049 -1.7820 -0.5637 O 0 0 0 0 0 0 1.3535 -2.2478 -1.8233 C 0 0 0 0 0 0 -0.6050 -0.7844 0.2470 O 0 0 0 0 0 0 -1.8163 -0.2888 0.7968 C 0 0 0 0 0 0 10.0941 1.3877 -2.4279 H 0 0 0 0 0 0 10.7301 2.8851 -3.1518 H 0 0 0 0 0 0 11.3882 2.2793 -1.6366 H 0 0 0 0 0 0 8.5705 2.3796 -3.9440 H 0 0 0 0 0 0 6.3255 2.9005 -4.7825 H 0 0 0 0 0 0 4.7303 4.1807 -3.4184 H 0 0 0 0 0 0 7.6972 4.4526 -0.2691 H 0 0 0 0 0 0 4.4336 6.6458 1.5862 H 0 0 0 0 0 0 3.2087 5.3743 1.6146 H 0 0 0 0 0 0 1.2538 6.2844 0.0231 H 0 0 0 0 0 0 2.2481 4.1491 -1.6170 H 0 0 0 0 0 0 -0.6227 1.9542 0.5202 H 0 0 0 0 0 0 3.4700 2.4628 -0.6385 H 0 0 0 0 0 0 5.0984 1.3548 -1.8388 H 0 0 0 0 0 0 5.3224 1.0817 -0.0951 H 0 0 0 0 0 0 5.9958 -0.0435 -1.2674 H 0 0 0 0 0 0 0.2880 -2.0602 -1.9612 H 0 0 0 0 0 0 1.9011 -1.7708 -2.6374 H 0 0 0 0 0 0 1.5164 -3.3230 -1.8939 H 0 0 0 0 0 0 -2.4988 -1.1209 0.9691 H 0 0 0 0 0 0 -1.6482 0.2030 1.7560 H 0 0 0 0 0 0 -2.3090 0.4050 0.1146 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 38 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 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 40 1 0 0 0 12 41 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 17 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 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 31 1 0 0 0 24 25 2 0 0 0 24 29 1 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 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02334434 > 13_S_17_15_12_14 > 59.0077 > 6.61715e-05 > 1 > 13_S_17_15_12_14 > 17_S_18_13_42 > 13_S_17_15_12_14 > 17_S_18_13_42 > ZINC02334434-571 $$$$ ZINC02336737 3D Structure written by MMmdl. 62 63 0 0 1 0 999 V2000 6.1202 -3.0008 -1.6149 C 0 0 0 0 0 0 5.3645 -2.5574 -2.8886 C 0 0 1 0 0 0 3.9191 -3.0949 -2.8924 C 0 0 0 0 0 0 3.0262 -2.3602 -1.8970 C 0 0 0 0 0 0 2.3503 -2.9985 -1.0879 O 0 0 0 0 0 0 3.0000 -0.8277 -2.0371 C 0 0 2 0 0 0 2.4567 -0.6249 -2.9592 H 0 0 0 0 0 0 4.4337 -0.2309 -2.1667 C 0 0 1 0 0 0 4.9019 -0.2899 -1.1819 H 0 0 0 0 0 0 5.3600 -1.0144 -3.1520 C 0 0 1 0 0 0 4.9462 -0.8793 -4.1515 H 0 0 0 0 0 0 6.7632 -0.3704 -3.1857 C 0 0 0 0 0 0 7.4471 -0.2504 -2.1666 O 0 0 0 0 0 0 7.0786 0.0938 -4.4213 O 0 0 0 0 0 0 8.2472 0.8622 -4.7209 C 0 0 0 0 0 0 9.5392 0.0592 -4.4639 C 0 0 0 0 0 0 8.1257 1.1447 -6.2273 C 0 0 0 0 0 0 8.2395 2.2050 -3.9598 C 0 0 0 0 0 0 4.3524 1.2521 -2.5461 C 0 0 0 0 0 0 3.8512 1.6486 -3.8061 C 0 0 0 0 0 0 3.8002 3.0122 -4.1521 C 0 0 0 0 0 0 4.2456 3.9886 -3.2427 C 0 0 0 0 0 0 4.7421 3.6011 -1.9831 C 0 0 0 0 0 0 4.7950 2.2374 -1.6374 C 0 0 0 0 0 0 4.1931 5.3054 -3.5904 O 0 0 0 0 0 0 2.1899 -0.1983 -0.8893 C 0 0 0 0 0 0 2.7316 0.2196 0.1368 O 0 0 0 0 0 0 0.8601 -0.1575 -1.1658 O 0 0 0 0 0 0 -0.1325 0.3653 -0.2768 C 0 0 0 0 0 0 0.0795 1.8717 -0.0176 C 0 0 0 0 0 0 -0.1944 -0.4418 1.0367 C 0 0 0 0 0 0 -1.4521 0.1723 -1.0420 C 0 0 0 0 0 0 5.9877 -3.2114 -3.9816 O 0 0 0 0 0 0 6.0133 -4.0712 -1.4365 H 0 0 0 0 0 0 7.1897 -2.7968 -1.6801 H 0 0 0 0 0 0 5.7498 -2.4908 -0.7250 H 0 0 0 0 0 0 3.8973 -4.1612 -2.6667 H 0 0 0 0 0 0 3.4758 -2.9736 -3.8811 H 0 0 0 0 0 0 9.5148 -0.9021 -4.9779 H 0 0 0 0 0 0 10.4161 0.6015 -4.8181 H 0 0 0 0 0 0 9.6957 -0.1393 -3.4037 H 0 0 0 0 0 0 7.2122 1.6960 -6.4537 H 0 0 0 0 0 0 8.9660 1.7360 -6.5921 H 0 0 0 0 0 0 8.0991 0.2187 -6.8029 H 0 0 0 0 0 0 8.3534 2.0680 -2.8845 H 0 0 0 0 0 0 9.0559 2.8487 -4.2875 H 0 0 0 0 0 0 7.3060 2.7456 -4.1224 H 0 0 0 0 0 0 3.5110 0.9134 -4.5202 H 0 0 0 0 0 0 3.4207 3.3109 -5.1185 H 0 0 0 0 0 0 5.0871 4.3378 -1.2729 H 0 0 0 0 0 0 5.1794 1.9506 -0.6686 H 0 0 0 0 0 0 4.5022 5.8858 -2.9127 H 0 0 0 0 0 0 0.9875 2.0668 0.5530 H 0 0 0 0 0 0 0.1545 2.4277 -0.9526 H 0 0 0 0 0 0 -0.7493 2.2931 0.5516 H 0 0 0 0 0 0 -1.0382 -0.1293 1.6521 H 0 0 0 0 0 0 -0.3059 -1.5087 0.8395 H 0 0 0 0 0 0 0.7038 -0.3137 1.6406 H 0 0 0 0 0 0 -1.4433 0.7105 -1.9905 H 0 0 0 0 0 0 -1.6296 -0.8804 -1.2653 H 0 0 0 0 0 0 -2.3042 0.5345 -0.4660 H 0 0 0 0 0 0 6.1011 -4.1293 -3.7801 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 10 1 0 0 0 2 3 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 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 26 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 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 17 1 0 0 0 15 18 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 52 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 31 1 0 0 0 29 32 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 33 62 1 0 0 0 M END > ZINC02336737 > 2_R_33_10_3_1 > 6_S_26_4_8_7 > 8_R_19_6_10_9 > 10_R_12_2_8_11 > 23.0267 > 8.78977e-05 > 1 > 2_R_33_10_3_1 > 6_S_26_4_8_7 > 8_R_19_6_10_9 > 10_R_12_2_8_11 > 2_R_33_10_3_1 > 6_S_26_4_8_7 > 8_R_19_6_10_9 > 10_R_12_2_8_11 > ZINC02336737-572 $$$$ ZINC02338989 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.0566 10.1497 5.0847 C 0 0 0 0 0 0 -3.6553 9.5327 5.1578 C 0 0 0 0 0 0 -3.2247 8.9010 3.8272 C 0 0 0 0 0 0 -1.8239 8.2665 3.9059 C 0 0 0 0 0 0 -1.3847 7.7011 2.6284 N 0 0 0 0 0 0 -1.2726 6.2321 2.4456 C 0 0 2 0 0 0 -0.6241 5.8237 3.2222 H 0 0 0 0 0 0 -0.6291 6.1650 1.1050 C 0 0 0 0 0 0 -0.1536 5.2951 0.1703 C 0 0 0 0 0 0 0.3075 6.0976 -0.8602 N 0 0 0 0 0 0 0.7166 5.7560 -1.7219 H 0 0 0 0 0 0 0.1476 7.4282 -0.6208 N 0 0 0 0 0 0 -0.4191 7.4352 0.5782 C 0 0 0 0 0 0 -0.9127 8.4222 1.5796 C 0 0 0 0 0 0 -0.8663 9.6474 1.4713 O 0 0 0 0 0 0 -0.0807 3.8422 0.1259 C 0 0 0 0 0 0 1.1515 3.2056 0.3835 C 0 0 0 0 0 0 1.2539 1.8010 0.3550 C 0 0 0 0 0 0 0.1189 1.0208 0.0650 C 0 0 0 0 0 0 -1.1142 1.6469 -0.1964 C 0 0 0 0 0 0 -1.2178 3.0505 -0.1653 C 0 0 0 0 0 0 -2.4300 3.6205 -0.4257 O 0 0 0 0 0 0 -2.5995 5.4848 2.4105 C 0 0 0 0 0 0 -3.7456 6.0569 1.8186 C 0 0 0 0 0 0 -4.9710 5.3501 1.7840 C 0 0 0 0 0 0 -5.0236 4.0466 2.3285 C 0 0 0 0 0 0 -3.8756 3.4445 2.8895 C 0 0 0 0 0 0 -2.6674 4.1793 2.9352 C 0 0 0 0 0 0 -4.0044 2.1629 3.3817 O 0 0 0 0 0 0 -2.8192 1.4157 3.6084 C 0 0 0 0 0 0 -6.1969 3.3394 2.2887 O 0 0 0 0 0 0 -7.0607 3.6348 3.3720 C 0 0 0 0 0 0 -6.1330 5.8609 1.2426 O 0 0 0 0 0 0 -6.1061 7.1679 0.6888 C 0 0 0 0 0 0 -5.1032 10.9363 4.3308 H 0 0 0 0 0 0 -5.8072 9.3995 4.8334 H 0 0 0 0 0 0 -5.3376 10.5916 6.0411 H 0 0 0 0 0 0 -3.6359 8.7795 5.9467 H 0 0 0 0 0 0 -2.9386 10.3025 5.4479 H 0 0 0 0 0 0 -3.2428 9.6629 3.0460 H 0 0 0 0 0 0 -3.9588 8.1475 3.5439 H 0 0 0 0 0 0 -1.8144 7.4868 4.6684 H 0 0 0 0 0 0 -1.0961 9.0155 4.2237 H 0 0 0 0 0 0 2.0248 3.8010 0.6083 H 0 0 0 0 0 0 2.2023 1.3224 0.5542 H 0 0 0 0 0 0 0.1916 -0.0571 0.0396 H 0 0 0 0 0 0 -1.9874 1.0505 -0.4202 H 0 0 0 0 0 0 -2.4717 4.5410 -0.2088 H 0 0 0 0 0 0 -3.6692 7.0464 1.3961 H 0 0 0 0 0 0 -1.7760 3.7496 3.3650 H 0 0 0 0 0 0 -2.1712 1.4141 2.7304 H 0 0 0 0 0 0 -2.2660 1.7996 4.4661 H 0 0 0 0 0 0 -3.0836 0.3807 3.8243 H 0 0 0 0 0 0 -6.5842 3.4096 4.3272 H 0 0 0 0 0 0 -7.3607 4.6835 3.3692 H 0 0 0 0 0 0 -7.9625 3.0279 3.2952 H 0 0 0 0 0 0 -5.8413 7.9143 1.4390 H 0 0 0 0 0 0 -5.4103 7.2319 -0.1489 H 0 0 0 0 0 0 -7.0977 7.4179 0.3118 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02338989 > 6_S_5_8_23_7 > 67.8975 > 9.07253e-05 > 1 > 6_S_5_8_23_7 > 6_S_5_8_23_7 > ZINC02338989-573 $$$$ ZINC02338989 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.0002 10.2141 5.0836 C 0 0 0 0 0 0 -3.6227 9.5462 5.1635 C 0 0 0 0 0 0 -3.2008 8.9153 3.8299 C 0 0 0 0 0 0 -1.8248 8.2299 3.9152 C 0 0 0 0 0 0 -1.3976 7.6589 2.6373 N 0 0 0 0 0 0 -1.3235 6.1822 2.4336 C 0 0 2 0 0 0 -0.6844 5.7440 3.2019 H 0 0 0 0 0 0 -0.6749 6.1358 1.0898 C 0 0 0 0 0 0 -0.1168 5.2906 0.0874 C 0 0 0 0 0 0 0.3902 6.0361 -0.9129 N 0 0 0 0 0 0 0.4706 8.1328 -1.1250 H 0 0 0 0 0 0 0.1747 7.3390 -0.5704 N 0 0 0 0 0 0 -0.4565 7.3643 0.6379 C 0 0 0 0 0 0 -0.9041 8.3621 1.5865 C 0 0 0 0 0 0 -0.8048 9.5802 1.4517 O 0 0 0 0 0 0 0.0037 3.8323 0.0578 C 0 0 0 0 0 0 1.2957 3.2708 0.1427 C 0 0 0 0 0 0 1.4750 1.8739 0.1465 C 0 0 0 0 0 0 0.3564 1.0246 0.0613 C 0 0 0 0 0 0 -0.9354 1.5745 -0.0362 C 0 0 0 0 0 0 -1.1181 2.9711 -0.0434 C 0 0 0 0 0 0 -2.3922 3.4463 -0.1642 O 0 0 0 0 0 0 -2.6768 5.4842 2.4024 C 0 0 0 0 0 0 -3.7998 6.0931 1.8027 C 0 0 0 0 0 0 -5.0564 5.4424 1.7936 C 0 0 0 0 0 0 -5.1663 4.1572 2.3690 C 0 0 0 0 0 0 -4.0403 3.5143 2.9335 C 0 0 0 0 0 0 -2.8007 4.1957 2.9580 C 0 0 0 0 0 0 -4.2121 2.2468 3.4476 O 0 0 0 0 0 0 -3.0622 1.4213 3.5565 C 0 0 0 0 0 0 -6.3810 3.5217 2.3446 O 0 0 0 0 0 0 -7.0727 3.5858 3.5796 C 0 0 0 0 0 0 -6.2009 5.9952 1.2567 O 0 0 0 0 0 0 -6.1241 7.2913 0.6833 C 0 0 0 0 0 0 -5.0108 11.0114 4.3397 H 0 0 0 0 0 0 -5.7742 9.4944 4.8149 H 0 0 0 0 0 0 -5.2759 10.6534 6.0428 H 0 0 0 0 0 0 -3.6396 8.7830 5.9429 H 0 0 0 0 0 0 -2.8822 10.2858 5.4714 H 0 0 0 0 0 0 -3.1838 9.6864 3.0578 H 0 0 0 0 0 0 -3.9581 8.1916 3.5300 H 0 0 0 0 0 0 -1.8504 7.4429 4.6699 H 0 0 0 0 0 0 -1.0723 8.9485 4.2449 H 0 0 0 0 0 0 2.1545 3.9237 0.2031 H 0 0 0 0 0 0 2.4694 1.4559 0.2104 H 0 0 0 0 0 0 0.4873 -0.0476 0.0596 H 0 0 0 0 0 0 -1.7938 0.9230 -0.1151 H 0 0 0 0 0 0 -2.4542 4.3887 -0.2004 H 0 0 0 0 0 0 -3.6839 7.0698 1.3610 H 0 0 0 0 0 0 -1.9283 3.7340 3.3936 H 0 0 0 0 0 0 -2.4828 1.4146 2.6317 H 0 0 0 0 0 0 -2.4229 1.7381 4.3809 H 0 0 0 0 0 0 -3.3738 0.3964 3.7571 H 0 0 0 0 0 0 -6.5319 3.0679 4.3724 H 0 0 0 0 0 0 -7.2344 4.6205 3.8852 H 0 0 0 0 0 0 -8.0479 3.1108 3.4752 H 0 0 0 0 0 0 -5.8171 8.0359 1.4192 H 0 0 0 0 0 0 -5.4371 7.3122 -0.1637 H 0 0 0 0 0 0 -7.1087 7.5791 0.3151 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02338989 > 6_S_5_8_23_7 > 64.0464 > 0.000105313 > 1 > 6_S_5_8_23_7 > 6_S_5_8_23_7 > ZINC02338989-574 $$$$ ZINC02338989 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.0002 10.2141 5.0836 C 0 0 0 0 0 0 -3.6227 9.5462 5.1635 C 0 0 0 0 0 0 -3.2008 8.9153 3.8299 C 0 0 0 0 0 0 -1.8248 8.2299 3.9152 C 0 0 0 0 0 0 -1.3976 7.6589 2.6373 N 0 0 0 0 0 0 -1.3235 6.1822 2.4336 C 0 0 2 0 0 0 -0.6844 5.7440 3.2019 H 0 0 0 0 0 0 -0.6749 6.1358 1.0898 C 0 0 0 0 0 0 -0.1168 5.2906 0.0874 C 0 0 0 0 0 0 0.3902 6.0361 -0.9129 N 0 0 0 0 0 0 0.4706 8.1328 -1.1250 H 0 0 0 0 0 0 0.1747 7.3390 -0.5704 N 0 0 0 0 0 0 -0.4565 7.3643 0.6379 C 0 0 0 0 0 0 -0.9041 8.3621 1.5865 C 0 0 0 0 0 0 -0.8048 9.5802 1.4517 O 0 0 0 0 0 0 0.0037 3.8323 0.0578 C 0 0 0 0 0 0 1.2957 3.2708 0.1427 C 0 0 0 0 0 0 1.4750 1.8739 0.1465 C 0 0 0 0 0 0 0.3564 1.0246 0.0613 C 0 0 0 0 0 0 -0.9354 1.5745 -0.0362 C 0 0 0 0 0 0 -1.1181 2.9711 -0.0434 C 0 0 0 0 0 0 -2.3922 3.4463 -0.1642 O 0 0 0 0 0 0 -2.6768 5.4842 2.4024 C 0 0 0 0 0 0 -3.7998 6.0931 1.8027 C 0 0 0 0 0 0 -5.0564 5.4424 1.7936 C 0 0 0 0 0 0 -5.1663 4.1572 2.3690 C 0 0 0 0 0 0 -4.0403 3.5143 2.9335 C 0 0 0 0 0 0 -2.8007 4.1957 2.9580 C 0 0 0 0 0 0 -4.2121 2.2468 3.4476 O 0 0 0 0 0 0 -3.0622 1.4213 3.5565 C 0 0 0 0 0 0 -6.3810 3.5217 2.3446 O 0 0 0 0 0 0 -7.0727 3.5858 3.5796 C 0 0 0 0 0 0 -6.2009 5.9952 1.2567 O 0 0 0 0 0 0 -6.1241 7.2913 0.6833 C 0 0 0 0 0 0 -5.0108 11.0114 4.3397 H 0 0 0 0 0 0 -5.7742 9.4944 4.8149 H 0 0 0 0 0 0 -5.2759 10.6534 6.0428 H 0 0 0 0 0 0 -3.6396 8.7830 5.9429 H 0 0 0 0 0 0 -2.8822 10.2858 5.4714 H 0 0 0 0 0 0 -3.1838 9.6864 3.0578 H 0 0 0 0 0 0 -3.9581 8.1916 3.5300 H 0 0 0 0 0 0 -1.8504 7.4429 4.6699 H 0 0 0 0 0 0 -1.0723 8.9485 4.2449 H 0 0 0 0 0 0 2.1545 3.9237 0.2031 H 0 0 0 0 0 0 2.4694 1.4559 0.2104 H 0 0 0 0 0 0 0.4873 -0.0476 0.0596 H 0 0 0 0 0 0 -1.7938 0.9230 -0.1151 H 0 0 0 0 0 0 -2.4542 4.3887 -0.2004 H 0 0 0 0 0 0 -3.6839 7.0698 1.3610 H 0 0 0 0 0 0 -1.9283 3.7340 3.3936 H 0 0 0 0 0 0 -2.4828 1.4146 2.6317 H 0 0 0 0 0 0 -2.4229 1.7381 4.3809 H 0 0 0 0 0 0 -3.3738 0.3964 3.7571 H 0 0 0 0 0 0 -6.5319 3.0679 4.3724 H 0 0 0 0 0 0 -7.2344 4.6205 3.8852 H 0 0 0 0 0 0 -8.0479 3.1108 3.4752 H 0 0 0 0 0 0 -5.8171 8.0359 1.4192 H 0 0 0 0 0 0 -5.4371 7.3122 -0.1637 H 0 0 0 0 0 0 -7.1087 7.5791 0.3151 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02338989 > 6_S_5_8_23_7 > 64.0464 > 0.000105313 > 1 > 6_S_5_8_23_7 > 6_S_5_8_23_7 > ZINC02338989-575 $$$$ ZINC02338991 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.7206 -2.5044 -3.4593 C 0 0 0 0 0 0 -4.2668 -3.4931 -2.3793 C 0 0 0 0 0 0 -2.7392 -3.6195 -2.3074 C 0 0 0 0 0 0 -2.2830 -4.5991 -1.2107 C 0 0 0 0 0 0 -0.8284 -4.7617 -1.1661 N 0 0 0 0 0 0 -0.0386 -4.2246 -0.0299 C 0 0 1 0 0 0 -0.4402 -4.6282 0.9007 H 0 0 0 0 0 0 1.3083 -4.7812 -0.3374 C 0 0 0 0 0 0 2.6039 -4.7787 0.0862 C 0 0 0 0 0 0 3.2799 -5.5537 -0.8435 N 0 0 0 0 0 0 4.2710 -5.7602 -0.8169 H 0 0 0 0 0 0 2.4772 -6.0335 -1.8331 N 0 0 0 0 0 0 1.2931 -5.5326 -1.5073 C 0 0 0 0 0 0 -0.1029 -5.5177 -2.0295 C 0 0 0 0 0 0 -0.5047 -6.1053 -3.0336 O 0 0 0 0 0 0 3.2629 -4.1352 1.2174 C 0 0 0 0 0 0 4.4063 -3.3376 0.9956 C 0 0 0 0 0 0 5.0382 -2.6729 2.0645 C 0 0 0 0 0 0 4.5301 -2.8022 3.3704 C 0 0 0 0 0 0 3.3943 -3.5993 3.6049 C 0 0 0 0 0 0 2.7638 -4.2659 2.5370 C 0 0 0 0 0 0 1.6755 -5.0468 2.8031 O 0 0 0 0 0 0 0.0496 -2.7063 0.0491 C 0 0 0 0 0 0 0.1291 -2.0904 1.3136 C 0 0 0 0 0 0 0.2567 -0.6858 1.4273 C 0 0 0 0 0 0 0.2946 0.0943 0.2497 C 0 0 0 0 0 0 0.2221 -0.5064 -1.0274 C 0 0 0 0 0 0 0.1150 -1.9144 -1.1164 C 0 0 0 0 0 0 0.2758 0.3273 -2.1256 O 0 0 0 0 0 0 0.0827 -0.2392 -3.4131 C 0 0 0 0 0 0 0.3978 1.4574 0.3484 O 0 0 0 0 0 0 1.7399 1.9109 0.3540 C 0 0 0 0 0 0 0.3546 -0.0210 2.6326 O 0 0 0 0 0 0 0.4187 -0.7906 3.8237 C 0 0 0 0 0 0 -4.3292 -1.5042 -3.2699 H 0 0 0 0 0 0 -4.3816 -2.8157 -4.4479 H 0 0 0 0 0 0 -5.8083 -2.4336 -3.4898 H 0 0 0 0 0 0 -4.7076 -4.4708 -2.5792 H 0 0 0 0 0 0 -4.6556 -3.1706 -1.4123 H 0 0 0 0 0 0 -2.3150 -2.6330 -2.1236 H 0 0 0 0 0 0 -2.3600 -3.9462 -3.2772 H 0 0 0 0 0 0 -2.7385 -5.5773 -1.3758 H 0 0 0 0 0 0 -2.6383 -4.2552 -0.2385 H 0 0 0 0 0 0 4.7899 -3.2142 -0.0069 H 0 0 0 0 0 0 5.9073 -2.0569 1.8813 H 0 0 0 0 0 0 5.0103 -2.2913 4.1926 H 0 0 0 0 0 0 3.0077 -3.7036 4.6083 H 0 0 0 0 0 0 1.4593 -5.6047 2.0698 H 0 0 0 0 0 0 0.1043 -2.7191 2.1907 H 0 0 0 0 0 0 0.0884 -2.4058 -2.0760 H 0 0 0 0 0 0 -0.8771 -0.7530 -3.4847 H 0 0 0 0 0 0 0.0866 0.5556 -4.1589 H 0 0 0 0 0 0 0.8853 -0.9326 -3.6674 H 0 0 0 0 0 0 2.2934 1.4983 1.1987 H 0 0 0 0 0 0 2.2539 1.6370 -0.5685 H 0 0 0 0 0 0 1.7578 2.9972 0.4387 H 0 0 0 0 0 0 0.5371 -0.1226 4.6766 H 0 0 0 0 0 0 -0.4970 -1.3627 3.9784 H 0 0 0 0 0 0 1.2730 -1.4687 3.8154 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 13 14 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02338991 > 6_R_5_8_23_7 > 66.8512 > 9.22864e-05 > 1 > 6_R_5_8_23_7 > 6_R_5_8_23_7 > ZINC02338991-576 $$$$ ZINC02338991 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.7270 -2.5244 -3.5023 C 0 0 0 0 0 0 -4.2775 -3.5077 -2.4157 C 0 0 0 0 0 0 -2.7499 -3.6222 -2.3266 C 0 0 0 0 0 0 -2.2985 -4.5964 -1.2234 C 0 0 0 0 0 0 -0.8442 -4.7477 -1.1634 N 0 0 0 0 0 0 -0.0557 -4.2093 -0.0161 C 0 0 1 0 0 0 -0.4581 -4.6097 0.9155 H 0 0 0 0 0 0 1.2848 -4.7802 -0.3330 C 0 0 0 0 0 0 2.6524 -4.8241 0.0612 C 0 0 0 0 0 0 3.3592 -5.5606 -0.8194 N 0 0 0 0 0 0 2.7215 -6.5336 -2.5802 H 0 0 0 0 0 0 2.4742 -5.9725 -1.7745 N 0 0 0 0 0 0 1.2428 -5.4777 -1.4595 C 0 0 0 0 0 0 -0.0936 -5.4908 -2.0171 C 0 0 0 0 0 0 -0.4432 -6.0838 -3.0359 O 0 0 0 0 0 0 3.3030 -4.1848 1.2097 C 0 0 0 0 0 0 4.4950 -3.4595 0.9952 C 0 0 0 0 0 0 5.1209 -2.7729 2.0535 C 0 0 0 0 0 0 4.5560 -2.8065 3.3417 C 0 0 0 0 0 0 3.3744 -3.5358 3.5705 C 0 0 0 0 0 0 2.7501 -4.2296 2.5155 C 0 0 0 0 0 0 1.6252 -4.9532 2.7966 O 0 0 0 0 0 0 0.0367 -2.6904 0.0552 C 0 0 0 0 0 0 0.1223 -2.0691 1.3165 C 0 0 0 0 0 0 0.2426 -0.6633 1.4250 C 0 0 0 0 0 0 0.2697 0.1129 0.2440 C 0 0 0 0 0 0 0.1920 -0.4930 -1.0299 C 0 0 0 0 0 0 0.0906 -1.9018 -1.1134 C 0 0 0 0 0 0 0.2350 0.3380 -2.1306 O 0 0 0 0 0 0 0.0511 -0.2339 -3.4167 C 0 0 0 0 0 0 0.3671 1.4774 0.3302 O 0 0 0 0 0 0 1.7051 1.9305 0.4404 C 0 0 0 0 0 0 0.3367 0.0056 2.6283 O 0 0 0 0 0 0 0.4485 -0.7613 3.8177 C 0 0 0 0 0 0 -4.3451 -1.5210 -3.3104 H 0 0 0 0 0 0 -4.3754 -2.8346 -4.4869 H 0 0 0 0 0 0 -5.8148 -2.4614 -3.5442 H 0 0 0 0 0 0 -4.7091 -4.4890 -2.6182 H 0 0 0 0 0 0 -4.6792 -3.1862 -1.4536 H 0 0 0 0 0 0 -2.3357 -2.6321 -2.1386 H 0 0 0 0 0 0 -2.3573 -3.9467 -3.2917 H 0 0 0 0 0 0 -2.7448 -5.5783 -1.3903 H 0 0 0 0 0 0 -2.6644 -4.2523 -0.2551 H 0 0 0 0 0 0 4.9227 -3.4225 0.0034 H 0 0 0 0 0 0 6.0302 -2.2173 1.8741 H 0 0 0 0 0 0 5.0317 -2.2795 4.1558 H 0 0 0 0 0 0 2.9502 -3.5714 4.5633 H 0 0 0 0 0 0 1.5092 -5.6689 2.1893 H 0 0 0 0 0 0 0.1053 -2.6947 2.1961 H 0 0 0 0 0 0 0.0584 -2.3949 -2.0715 H 0 0 0 0 0 0 -0.9046 -0.7549 -3.4900 H 0 0 0 0 0 0 0.0520 0.5586 -4.1648 H 0 0 0 0 0 0 0.8600 -0.9220 -3.6655 H 0 0 0 0 0 0 2.1830 1.5482 1.3434 H 0 0 0 0 0 0 2.2964 1.6245 -0.4239 H 0 0 0 0 0 0 1.7190 3.0190 0.4886 H 0 0 0 0 0 0 0.5760 -0.0902 4.6669 H 0 0 0 0 0 0 -0.4505 -1.3521 3.9972 H 0 0 0 0 0 0 1.3161 -1.4214 3.7867 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02338991 > 6_R_5_8_23_7 > 61.7609 > 5.71734e-05 > 1 > 6_R_5_8_23_7 > 6_R_5_8_23_7 > ZINC02338991-577 $$$$ ZINC02338991 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.7270 -2.5244 -3.5023 C 0 0 0 0 0 0 -4.2775 -3.5077 -2.4157 C 0 0 0 0 0 0 -2.7499 -3.6222 -2.3266 C 0 0 0 0 0 0 -2.2985 -4.5964 -1.2234 C 0 0 0 0 0 0 -0.8442 -4.7477 -1.1634 N 0 0 0 0 0 0 -0.0557 -4.2093 -0.0161 C 0 0 1 0 0 0 -0.4581 -4.6097 0.9155 H 0 0 0 0 0 0 1.2848 -4.7802 -0.3330 C 0 0 0 0 0 0 2.6524 -4.8241 0.0612 C 0 0 0 0 0 0 3.3592 -5.5606 -0.8194 N 0 0 0 0 0 0 2.7215 -6.5336 -2.5802 H 0 0 0 0 0 0 2.4742 -5.9725 -1.7745 N 0 0 0 0 0 0 1.2428 -5.4777 -1.4595 C 0 0 0 0 0 0 -0.0936 -5.4908 -2.0171 C 0 0 0 0 0 0 -0.4432 -6.0838 -3.0359 O 0 0 0 0 0 0 3.3030 -4.1848 1.2097 C 0 0 0 0 0 0 4.4950 -3.4595 0.9952 C 0 0 0 0 0 0 5.1209 -2.7729 2.0535 C 0 0 0 0 0 0 4.5560 -2.8065 3.3417 C 0 0 0 0 0 0 3.3744 -3.5358 3.5705 C 0 0 0 0 0 0 2.7501 -4.2296 2.5155 C 0 0 0 0 0 0 1.6252 -4.9532 2.7966 O 0 0 0 0 0 0 0.0367 -2.6904 0.0552 C 0 0 0 0 0 0 0.1223 -2.0691 1.3165 C 0 0 0 0 0 0 0.2426 -0.6633 1.4250 C 0 0 0 0 0 0 0.2697 0.1129 0.2440 C 0 0 0 0 0 0 0.1920 -0.4930 -1.0299 C 0 0 0 0 0 0 0.0906 -1.9018 -1.1134 C 0 0 0 0 0 0 0.2350 0.3380 -2.1306 O 0 0 0 0 0 0 0.0511 -0.2339 -3.4167 C 0 0 0 0 0 0 0.3671 1.4774 0.3302 O 0 0 0 0 0 0 1.7051 1.9305 0.4404 C 0 0 0 0 0 0 0.3367 0.0056 2.6283 O 0 0 0 0 0 0 0.4485 -0.7613 3.8177 C 0 0 0 0 0 0 -4.3451 -1.5210 -3.3104 H 0 0 0 0 0 0 -4.3754 -2.8346 -4.4869 H 0 0 0 0 0 0 -5.8148 -2.4614 -3.5442 H 0 0 0 0 0 0 -4.7091 -4.4890 -2.6182 H 0 0 0 0 0 0 -4.6792 -3.1862 -1.4536 H 0 0 0 0 0 0 -2.3357 -2.6321 -2.1386 H 0 0 0 0 0 0 -2.3573 -3.9467 -3.2917 H 0 0 0 0 0 0 -2.7448 -5.5783 -1.3903 H 0 0 0 0 0 0 -2.6644 -4.2523 -0.2551 H 0 0 0 0 0 0 4.9227 -3.4225 0.0034 H 0 0 0 0 0 0 6.0302 -2.2173 1.8741 H 0 0 0 0 0 0 5.0317 -2.2795 4.1558 H 0 0 0 0 0 0 2.9502 -3.5714 4.5633 H 0 0 0 0 0 0 1.5092 -5.6689 2.1893 H 0 0 0 0 0 0 0.1053 -2.6947 2.1961 H 0 0 0 0 0 0 0.0584 -2.3949 -2.0715 H 0 0 0 0 0 0 -0.9046 -0.7549 -3.4900 H 0 0 0 0 0 0 0.0520 0.5586 -4.1648 H 0 0 0 0 0 0 0.8600 -0.9220 -3.6655 H 0 0 0 0 0 0 2.1830 1.5482 1.3434 H 0 0 0 0 0 0 2.2964 1.6245 -0.4239 H 0 0 0 0 0 0 1.7190 3.0190 0.4886 H 0 0 0 0 0 0 0.5760 -0.0902 4.6669 H 0 0 0 0 0 0 -0.4505 -1.3521 3.9972 H 0 0 0 0 0 0 1.3161 -1.4214 3.7867 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 3 40 1 0 0 0 3 41 1 0 0 0 4 5 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 14 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 1 0 0 0 8 13 2 0 0 0 9 16 1 0 0 0 9 10 2 0 0 0 10 12 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 14 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 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 33 1 0 0 0 26 27 2 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02338991 > 6_R_5_8_23_7 > 61.7609 > 5.71734e-05 > 1 > 6_R_5_8_23_7 > 6_R_5_8_23_7 > ZINC02338991-578 $$$$ ZINC02339003 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.8454 -0.7758 -0.9618 C 0 0 0 0 0 0 0.1866 0.2245 0.0017 C 0 0 0 0 0 0 -1.3428 0.0810 0.0288 C 0 0 0 0 0 0 0.7789 0.1211 1.4086 C 0 0 0 0 0 0 1.4317 1.2089 2.0497 C 0 0 0 0 0 0 1.9827 1.0079 3.3364 C 0 0 0 0 0 0 1.8441 -0.2465 3.9657 C 0 0 0 0 0 0 2.2274 -0.8701 5.2265 C 0 0 0 0 0 0 1.7258 -2.1888 5.1587 C 0 0 0 0 0 0 1.9371 -3.0500 6.2382 C 0 0 0 0 0 0 2.6195 -2.5973 7.3025 N 0 0 0 0 0 0 3.0520 -1.3403 7.2557 C 0 0 0 0 0 0 2.9036 -0.4240 6.2913 N 0 0 0 0 0 0 1.4837 -4.3223 6.2734 N 0 0 0 0 0 0 2.3762 -5.4179 6.6361 C 0 0 0 0 0 0 3.1729 -5.9052 5.4166 C 0 0 0 0 0 0 4.1529 -4.9463 5.0720 O 0 0 0 0 0 0 0.1145 -4.6602 5.8964 C 0 0 0 0 0 0 -0.8916 -4.1654 6.9464 C 0 0 0 0 0 0 -1.0910 -2.7744 6.7963 O 0 0 0 0 0 0 1.0904 -2.4041 3.9533 O 0 0 0 0 0 0 1.1479 -1.2373 3.2211 C 0 0 0 0 0 0 0.6214 -1.0971 1.9752 N 0 0 0 0 0 0 2.7163 2.1283 4.0510 C 0 0 0 0 0 0 3.1268 3.2883 3.1198 C 0 0 0 0 0 0 2.0260 3.5975 2.2711 O 0 0 0 0 0 0 1.5895 2.5707 1.3859 C 0 0 0 0 0 0 3.3634 4.5690 3.9353 C 0 0 0 0 0 0 4.3920 2.9625 2.2990 C 0 0 0 0 0 0 0.6647 -1.8048 -0.6486 H 0 0 0 0 0 0 1.9248 -0.6271 -0.9973 H 0 0 0 0 0 0 0.4587 -0.6640 -1.9744 H 0 0 0 0 0 0 0.3957 1.2072 -0.4132 H 0 0 0 0 0 0 -1.7913 0.8345 0.6766 H 0 0 0 0 0 0 -1.7705 0.1977 -0.9666 H 0 0 0 0 0 0 -1.6400 -0.8976 0.4077 H 0 0 0 0 0 0 3.5960 -1.0073 8.1269 H 0 0 0 0 0 0 3.0571 -5.1133 7.4327 H 0 0 0 0 0 0 1.7900 -6.2401 7.0465 H 0 0 0 0 0 0 3.6753 -6.8444 5.6514 H 0 0 0 0 0 0 2.5139 -6.0944 4.5677 H 0 0 0 0 0 0 4.5397 -5.1863 4.2437 H 0 0 0 0 0 0 -0.1333 -4.2625 4.9124 H 0 0 0 0 0 0 0.0255 -5.7428 5.8041 H 0 0 0 0 0 0 -1.8510 -4.6646 6.8043 H 0 0 0 0 0 0 -0.5527 -4.3978 7.9575 H 0 0 0 0 0 0 -1.6192 -2.4605 7.5146 H 0 0 0 0 0 0 2.0390 2.4933 4.8239 H 0 0 0 0 0 0 3.5879 1.7315 4.5731 H 0 0 0 0 0 0 0.6301 2.8964 0.9841 H 0 0 0 0 0 0 2.2786 2.4868 0.5448 H 0 0 0 0 0 0 4.1738 4.4400 4.6533 H 0 0 0 0 0 0 3.6229 5.4063 3.2869 H 0 0 0 0 0 0 2.4700 4.8549 4.4916 H 0 0 0 0 0 0 4.2869 2.0378 1.7315 H 0 0 0 0 0 0 4.6192 3.7615 1.5929 H 0 0 0 0 0 0 5.2591 2.8396 2.9485 H 0 0 0 0 0 0 1 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 23 2 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 22 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 21 1 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 37 1 0 0 0 14 15 1 0 0 0 14 18 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 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC02339003 > -100.804 > 8.14394e-05 > 1 > ZINC02339003-579 $$$$ ZINC02339239 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.5812 2.9318 -1.6919 C 0 0 0 0 0 0 4.4207 2.0477 -1.2501 C 0 0 0 0 0 0 3.2874 2.5841 -0.7686 C 0 0 0 0 0 0 2.2061 1.7292 -0.3495 C 0 0 0 0 0 0 2.3314 0.3833 -0.4176 C 0 0 0 0 0 0 3.5418 -0.2228 -1.0044 C 0 0 0 0 0 0 3.6445 -1.4412 -1.1758 O 0 0 0 0 0 0 4.5495 0.6341 -1.3683 N 0 0 0 0 0 0 5.7922 0.0412 -1.9124 C 0 0 0 0 0 0 5.6384 -0.4054 -3.3783 C 0 0 0 0 0 0 5.4167 0.7244 -4.2055 O 0 0 0 0 0 0 5.2509 0.3793 -5.5701 C 0 0 0 0 0 0 1.2170 -0.5439 0.0641 C 0 0 2 0 0 0 0.9725 -1.2121 -0.7633 H 0 0 0 0 0 0 -0.0456 0.2443 0.3633 C 0 0 0 0 0 0 -0.0619 1.5949 0.3795 C 0 0 0 0 0 0 1.0616 2.3369 0.1127 O 0 0 0 0 0 0 -1.1569 2.3920 0.6535 N 0 0 0 0 0 0 -1.2250 -0.5247 0.6060 C 0 0 0 0 0 0 -2.2100 -1.1095 0.7810 N 0 0 0 0 0 0 1.6319 -1.3841 1.2670 C 0 0 0 0 0 0 1.9574 -0.7615 2.4914 C 0 0 0 0 0 0 2.3365 -1.5369 3.6034 C 0 0 0 0 0 0 2.3964 -2.9436 3.5050 C 0 0 0 0 0 0 2.0737 -3.5640 2.2796 C 0 0 0 0 0 0 1.6936 -2.7894 1.1671 C 0 0 0 0 0 0 2.8055 -3.7888 4.7033 C 0 0 0 0 0 0 4.2456 -3.4833 5.1413 C 0 0 0 0 0 0 1.8126 -3.6351 5.8650 C 0 0 0 0 0 0 5.9193 2.6856 -2.6982 H 0 0 0 0 0 0 5.2849 3.9811 -1.7103 H 0 0 0 0 0 0 6.4205 2.8424 -1.0016 H 0 0 0 0 0 0 3.1798 3.6561 -0.6813 H 0 0 0 0 0 0 6.6574 0.6920 -1.8147 H 0 0 0 0 0 0 6.0652 -0.8281 -1.3109 H 0 0 0 0 0 0 6.5492 -0.9148 -3.6965 H 0 0 0 0 0 0 4.8219 -1.1205 -3.4886 H 0 0 0 0 0 0 5.0872 1.2821 -6.1586 H 0 0 0 0 0 0 6.1371 -0.1214 -5.9623 H 0 0 0 0 0 0 4.3883 -0.2736 -5.7105 H 0 0 0 0 0 0 -2.0666 2.0211 0.8977 H 0 0 0 0 0 0 -1.0794 3.3999 0.6620 H 0 0 0 0 0 0 1.9171 0.3146 2.5833 H 0 0 0 0 0 0 2.5814 -1.0465 4.5339 H 0 0 0 0 0 0 2.1173 -4.6391 2.1833 H 0 0 0 0 0 0 1.4586 -3.2817 0.2343 H 0 0 0 0 0 0 2.7790 -4.8352 4.3952 H 0 0 0 0 0 0 4.3558 -2.4520 5.4765 H 0 0 0 0 0 0 4.5532 -4.1324 5.9613 H 0 0 0 0 0 0 4.9431 -3.6402 4.3178 H 0 0 0 0 0 0 2.0772 -4.2872 6.6976 H 0 0 0 0 0 0 1.7856 -2.6124 6.2412 H 0 0 0 0 0 0 0.8024 -3.8982 5.5492 H 0 0 0 0 0 0 1 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 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 12 1 0 0 0 12 38 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 21 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 41 1 0 0 0 18 42 1 0 0 0 19 20 3 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 27 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02339239 > 13_S_5_15_21_14 > 44.591 > 6.45367e-05 > 1 > 13_S_5_15_21_14 > 13_S_5_15_21_14 > ZINC02339239-580 $$$$ ZINC02339526 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.8417 -0.9750 -1.0563 C 0 0 0 0 0 0 1.2794 0.2224 -0.2062 C 0 0 0 0 0 0 0.1975 1.2809 -0.1190 C 0 0 0 0 0 0 -0.7633 1.2299 0.9101 C 0 0 0 0 0 0 -1.7709 2.2097 0.9889 C 0 0 0 0 0 0 -1.8349 3.2552 0.0361 C 0 0 0 0 0 0 -0.8664 3.2969 -0.9956 C 0 0 0 0 0 0 0.1413 2.3170 -1.0719 C 0 0 0 0 0 0 -2.8610 4.2510 0.1110 N 0 0 0 0 0 0 -2.6476 5.5745 0.0329 C 0 0 0 0 0 0 -1.5695 6.1438 -0.1332 O 0 0 0 0 0 0 -3.9397 6.3556 0.2135 C 0 0 0 0 0 0 -5.0187 5.2695 0.2118 C 0 0 2 0 0 0 -5.6593 5.3480 1.0912 H 0 0 0 0 0 0 -4.1688 3.9898 0.2701 C 0 0 0 0 0 0 -4.6861 2.8855 0.4587 O 0 0 0 0 0 0 -5.8348 5.2635 -1.0272 N 0 0 2 0 0 0 -6.8443 4.2920 -1.0512 N 0 0 0 0 0 0 -7.0042 3.5140 -2.1302 C 0 0 0 0 0 0 -6.4053 3.7050 -3.1878 O 0 0 0 0 0 0 -7.9995 2.4065 -1.9817 C 0 0 0 0 0 0 -8.0324 1.6283 -0.8045 C 0 0 0 0 0 0 -8.9621 0.5705 -0.6678 C 0 0 0 0 0 0 -9.8556 0.3027 -1.7294 C 0 0 0 0 0 0 -9.8209 1.0590 -2.9237 C 0 0 0 0 0 0 -8.8771 2.1072 -3.0426 C 0 0 0 0 0 0 -10.7199 0.7215 -3.9146 O 0 0 0 0 0 0 -10.6880 1.4507 -5.1321 C 0 0 0 0 0 0 -10.7724 -0.7070 -1.5926 O 0 0 0 0 0 0 -10.3226 -1.9401 -2.1262 C 0 0 0 0 0 0 -9.0485 -0.2318 0.4514 O 0 0 0 0 0 0 -8.0696 -0.0808 1.4687 C 0 0 0 0 0 0 1.6301 -1.7259 -1.1089 H 0 0 0 0 0 0 -0.0457 -1.4504 -0.6374 H 0 0 0 0 0 0 0.6049 -0.6670 -2.0752 H 0 0 0 0 0 0 2.1839 0.6657 -0.6247 H 0 0 0 0 0 0 1.5400 -0.1099 0.7995 H 0 0 0 0 0 0 -0.7331 0.4358 1.6420 H 0 0 0 0 0 0 -2.4958 2.1451 1.7875 H 0 0 0 0 0 0 -0.8854 4.0814 -1.7388 H 0 0 0 0 0 0 0.8706 2.3642 -1.8675 H 0 0 0 0 0 0 -4.0621 7.0784 -0.5937 H 0 0 0 0 0 0 -3.9097 6.8952 1.1602 H 0 0 0 0 0 0 -5.2578 5.1354 -1.8612 H 0 0 0 0 0 0 -7.3932 4.1156 -0.2224 H 0 0 0 0 0 0 -7.3215 1.8442 -0.0210 H 0 0 0 0 0 0 -8.8091 2.7045 -3.9397 H 0 0 0 0 0 0 -10.9071 2.5069 -4.9703 H 0 0 0 0 0 0 -9.7229 1.3524 -5.6310 H 0 0 0 0 0 0 -11.4485 1.0567 -5.8062 H 0 0 0 0 0 0 -11.0852 -2.7035 -1.9740 H 0 0 0 0 0 0 -10.1319 -1.8650 -3.1976 H 0 0 0 0 0 0 -9.4094 -2.2738 -1.6312 H 0 0 0 0 0 0 -8.2404 -0.8273 2.2442 H 0 0 0 0 0 0 -7.0616 -0.2341 1.0804 H 0 0 0 0 0 0 -8.1316 0.9015 1.9385 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 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 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 42 1 0 0 0 12 43 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 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 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 31 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02339526 > 13_R_17_15_12_14 > 53.1689 > 9.59921e-05 > 1 > 13_R_17_15_12_14 > 17_R_18_13_44 > 13_R_17_15_12_14 > 17_R_18_13_44 > ZINC02339526-581 $$$$ ZINC02339527 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.6128 8.0665 -0.9879 C 0 0 0 0 0 0 -6.1504 6.9037 -0.1472 C 0 0 0 0 0 0 -5.2821 5.6668 -0.2696 C 0 0 0 0 0 0 -4.2035 5.4675 0.6145 C 0 0 0 0 0 0 -3.3954 4.3206 0.5001 C 0 0 0 0 0 0 -3.6516 3.3555 -0.5039 C 0 0 0 0 0 0 -4.7368 3.5657 -1.3888 C 0 0 0 0 0 0 -5.5447 4.7125 -1.2720 C 0 0 0 0 0 0 -2.8278 2.1896 -0.6229 N 0 0 0 0 0 0 -3.2907 0.9375 -0.7692 C 0 0 0 0 0 0 -4.4684 0.5817 -0.7976 O 0 0 0 0 0 0 -2.1552 -0.0615 -0.9257 C 0 0 0 0 0 0 -0.8996 0.7817 -0.6898 C 0 0 1 0 0 0 -0.2089 0.6965 -1.5305 H 0 0 0 0 0 0 -1.4849 2.1991 -0.6035 C 0 0 0 0 0 0 -0.7528 3.1901 -0.5151 O 0 0 0 0 0 0 -0.2095 0.4777 0.5861 N 0 0 2 0 0 0 1.0033 1.1668 0.7212 N 0 0 0 0 0 0 2.1776 0.5377 0.5879 C 0 0 0 0 0 0 2.2646 -0.6783 0.4220 O 0 0 0 0 0 0 3.3950 1.4052 0.7055 C 0 0 0 0 0 0 3.3835 2.7381 0.2358 C 0 0 0 0 0 0 4.5389 3.5487 0.3397 C 0 0 0 0 0 0 5.7117 3.0010 0.9059 C 0 0 0 0 0 0 5.7467 1.6646 1.3655 C 0 0 0 0 0 0 4.5794 0.8719 1.2538 C 0 0 0 0 0 0 6.9343 1.2084 1.8999 O 0 0 0 0 0 0 6.9906 -0.1260 2.3811 C 0 0 0 0 0 0 6.8277 3.7885 1.0208 O 0 0 0 0 0 0 7.7315 3.6326 -0.0592 C 0 0 0 0 0 0 4.5978 4.8575 -0.0937 O 0 0 0 0 0 0 3.4180 5.4568 -0.6085 C 0 0 0 0 0 0 -6.2481 8.9467 -0.8884 H 0 0 0 0 0 0 -4.6057 8.3441 -0.6752 H 0 0 0 0 0 0 -5.5726 7.8010 -2.0446 H 0 0 0 0 0 0 -7.1684 6.6608 -0.4548 H 0 0 0 0 0 0 -6.2112 7.1985 0.9012 H 0 0 0 0 0 0 -3.9904 6.1954 1.3839 H 0 0 0 0 0 0 -2.5756 4.1929 1.1923 H 0 0 0 0 0 0 -4.9637 2.8484 -2.1647 H 0 0 0 0 0 0 -6.3683 4.8559 -1.9564 H 0 0 0 0 0 0 -2.1764 -0.4850 -1.9300 H 0 0 0 0 0 0 -2.2650 -0.8715 -0.2043 H 0 0 0 0 0 0 0.0092 -0.5190 0.6355 H 0 0 0 0 0 0 0.9791 2.1658 0.8835 H 0 0 0 0 0 0 2.4832 3.1272 -0.2144 H 0 0 0 0 0 0 4.5660 -0.1553 1.5869 H 0 0 0 0 0 0 7.9877 -0.3237 2.7743 H 0 0 0 0 0 0 6.2790 -0.2882 3.1917 H 0 0 0 0 0 0 6.8026 -0.8459 1.5834 H 0 0 0 0 0 0 7.2582 3.8885 -1.0082 H 0 0 0 0 0 0 8.5845 4.2964 0.0803 H 0 0 0 0 0 0 8.1081 2.6107 -0.1206 H 0 0 0 0 0 0 3.0789 4.9550 -1.5157 H 0 0 0 0 0 0 2.6139 5.4562 0.1287 H 0 0 0 0 0 0 3.6265 6.4951 -0.8661 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 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 9 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 41 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 42 1 0 0 0 12 43 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 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 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 31 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02339527 > 13_S_17_15_12_14 > 51.5925 > 8.03417e-05 > 1 > 13_S_17_15_12_14 > 17_R_18_13_44 > 13_S_17_15_12_14 > 17_R_18_13_44 > ZINC02339527-582 $$$$ ZINC02344580 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.4813 -7.4825 2.7269 C 0 0 0 0 0 0 0.3947 -6.3320 1.7145 C 0 0 0 0 0 0 -0.7733 -6.5568 0.7372 C 0 0 0 0 0 0 0.3025 -4.9761 2.4398 C 0 0 0 0 0 0 0.2614 -3.8723 1.4885 N 0 0 0 0 0 0 0.2187 -2.5776 1.8386 C 0 0 0 0 0 0 0.2281 -2.2473 3.0245 O 0 0 0 0 0 0 0.1635 -1.6029 0.7277 C 0 0 0 0 0 0 0.1194 -2.0213 -0.5565 C 0 0 0 0 0 0 0.0819 -1.0616 -1.6395 C 0 0 0 0 0 0 0.0675 0.2595 -1.3903 C 0 0 0 0 0 0 0.0567 1.2051 -2.4149 N 0 0 0 0 0 0 0.0547 0.8261 -3.6560 C 0 0 0 0 0 0 0.0458 1.7580 -4.7713 C 0 0 0 0 0 0 0.0405 1.3322 -6.0494 C 0 0 0 0 0 0 0.0437 -0.0766 -6.3612 C 0 0 0 0 0 0 0.0537 -0.9634 -5.3531 C 0 0 0 0 0 0 0.0605 -0.5662 -3.9938 N 0 0 0 0 0 0 0.0744 -1.5387 -3.0275 C 0 0 0 0 0 0 0.0811 -2.7448 -3.2860 O 0 0 0 0 0 0 0.0899 0.7212 -0.0624 N 0 0 0 0 0 0 0.1579 -0.1790 0.9740 C 0 0 0 0 0 0 0.2446 -0.4333 2.9797 H 0 0 0 0 0 0 0.0270 2.1828 0.2167 C 0 0 0 0 0 0 1.4267 2.7814 0.4269 C 0 0 0 0 0 0 1.3945 4.2849 0.7167 C 0 0 0 0 0 0 2.7250 4.6857 0.9733 O 0 0 0 0 0 0 2.8458 6.0774 1.2245 C 0 0 0 0 0 0 -0.4160 -7.5411 3.3443 H 0 0 0 0 0 0 0.5992 -8.4436 2.2246 H 0 0 0 0 0 0 1.3350 -7.3599 3.3947 H 0 0 0 0 0 0 1.3200 -6.3455 1.1355 H 0 0 0 0 0 0 -0.7941 -5.8148 -0.0605 H 0 0 0 0 0 0 -0.6979 -7.5341 0.2583 H 0 0 0 0 0 0 -1.7339 -6.5198 1.2527 H 0 0 0 0 0 0 1.1600 -4.8482 3.1039 H 0 0 0 0 0 0 -0.5890 -4.9438 3.0697 H 0 0 0 0 0 0 0.2561 -4.1310 0.5146 H 0 0 0 0 0 0 0.1162 -3.0695 -0.8222 H 0 0 0 0 0 0 0.0437 2.8251 -4.6032 H 0 0 0 0 0 0 0.0344 2.0537 -6.8550 H 0 0 0 0 0 0 0.0386 -0.4126 -7.3902 H 0 0 0 0 0 0 0.0566 -2.0294 -5.5429 H 0 0 0 0 0 0 -0.4793 2.7169 -0.5876 H 0 0 0 0 0 0 -0.6009 2.3644 1.0882 H 0 0 0 0 0 0 1.9396 2.2735 1.2440 H 0 0 0 0 0 0 2.0360 2.6110 -0.4625 H 0 0 0 0 0 0 0.9876 4.8309 -0.1365 H 0 0 0 0 0 0 0.7666 4.4989 1.5834 H 0 0 0 0 0 0 2.5149 6.6651 0.3670 H 0 0 0 0 0 0 2.2640 6.3750 2.0980 H 0 0 0 0 0 0 3.8896 6.3263 1.4172 H 0 0 0 0 0 0 0.2158 0.2866 2.2454 N 0 3 0 0 0 0 0.2795 1.2580 2.5108 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 22 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 21 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 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 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 53 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 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 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC02344580 > 65.3862 > 5.34986e-05 > 1 > ZINC02344580-583 $$$$ ZINC02348068 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -5.6133 -0.5175 -1.7083 C 0 0 0 0 0 0 -5.9031 0.6054 -2.7196 C 0 0 0 0 0 0 -7.4172 0.7624 -2.9348 C 0 0 0 0 0 0 -5.2561 1.9498 -2.3195 C 0 0 0 0 0 0 -3.7357 1.9277 -2.3565 C 0 0 0 0 0 0 -2.9584 1.8543 -1.1734 C 0 0 0 0 0 0 -1.5721 1.8194 -1.2551 C 0 0 0 0 0 0 -0.9905 1.8649 -2.5242 C 0 0 0 0 0 0 0.3283 1.8429 -2.9509 C 0 0 0 0 0 0 0.2889 1.9123 -4.3727 C 0 0 0 0 0 0 1.4955 1.8993 -5.0909 C 0 0 0 0 0 0 2.6309 1.8192 -4.3723 N 0 0 0 0 0 0 2.5523 1.7614 -3.0437 C 0 0 0 0 0 0 1.4687 1.7666 -2.2623 N 0 0 0 0 0 0 1.5957 1.9530 -6.4506 N 0 0 0 0 0 0 2.9291 1.8518 -7.0775 C 0 0 0 0 0 0 3.0516 2.2687 -8.5564 C 0 0 1 0 0 0 2.4588 3.1597 -8.7662 H 0 0 0 0 0 0 4.5034 2.5669 -8.9444 C 0 0 0 0 0 0 2.6449 1.1894 -9.3672 O 0 0 0 0 0 0 0.4007 1.9121 -7.3048 C 0 0 0 0 0 0 -0.2109 0.5002 -7.3811 C 0 0 1 0 0 0 -0.2851 0.0460 -6.3921 H 0 0 0 0 0 0 -1.5994 0.5153 -8.0252 C 0 0 0 0 0 0 0.6345 -0.2910 -8.1881 O 0 0 0 0 0 0 -1.0544 1.9762 -4.7912 O 0 0 0 0 0 0 -1.8114 1.9431 -3.6321 C 0 0 0 0 0 0 -3.1800 1.9756 -3.5973 N 0 0 0 0 0 0 -0.9157 1.7280 0.0925 C 0 0 0 0 0 0 -2.1011 1.8835 1.0782 C 0 0 0 0 0 0 -3.4165 1.7912 0.2610 C 0 0 0 0 0 0 -6.0072 -0.2765 -0.7206 H 0 0 0 0 0 0 -6.0643 -1.4581 -2.0257 H 0 0 0 0 0 0 -4.5417 -0.6931 -1.6071 H 0 0 0 0 0 0 -5.4733 0.3090 -3.6782 H 0 0 0 0 0 0 -7.6312 1.5134 -3.6963 H 0 0 0 0 0 0 -7.8672 -0.1736 -3.2674 H 0 0 0 0 0 0 -7.9215 1.0661 -2.0169 H 0 0 0 0 0 0 -5.6057 2.2600 -1.3356 H 0 0 0 0 0 0 -5.5827 2.7308 -3.0075 H 0 0 0 0 0 0 3.4972 1.6998 -2.5253 H 0 0 0 0 0 0 3.5973 2.5108 -6.5207 H 0 0 0 0 0 0 3.3212 0.8440 -6.9310 H 0 0 0 0 0 0 5.1474 1.7048 -8.7675 H 0 0 0 0 0 0 4.5801 2.8277 -10.0004 H 0 0 0 0 0 0 4.9000 3.4037 -8.3692 H 0 0 0 0 0 0 1.9272 0.7275 -8.9233 H 0 0 0 0 0 0 -0.3295 2.6167 -6.9088 H 0 0 0 0 0 0 0.5724 2.2861 -8.3108 H 0 0 0 0 0 0 -2.2916 1.1172 -7.4344 H 0 0 0 0 0 0 -1.5687 0.9376 -9.0305 H 0 0 0 0 0 0 -2.0197 -0.4881 -8.0949 H 0 0 0 0 0 0 0.3403 -1.1902 -8.1463 H 0 0 0 0 0 0 -0.4312 0.7563 0.1930 H 0 0 0 0 0 0 -0.1625 2.5067 0.2182 H 0 0 0 0 0 0 -2.0634 1.1615 1.8944 H 0 0 0 0 0 0 -2.0444 2.8747 1.5298 H 0 0 0 0 0 0 -4.0991 2.6076 0.4996 H 0 0 0 0 0 0 -3.9280 0.8450 0.4402 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 28 2 0 0 0 5 6 1 0 0 0 6 31 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 27 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 26 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 15 16 1 0 0 0 15 21 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 17 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC02348068 > 17_R_20_16_19_18 > 22_R_25_21_24_23 > -81.7508 > 7.69266e-05 > 1 > 17_R_20_16_19_18 > 22_R_25_21_24_23 > 17_R_20_16_19_18 > 22_R_25_21_24_23 > ZINC02348068-584 $$$$ ZINC02348073 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -4.0398 3.1293 0.1512 C 0 0 0 0 0 0 -4.3845 3.9827 -1.0818 C 0 0 0 0 0 0 -5.8096 4.5481 -0.9677 C 0 0 0 0 0 0 -3.3579 5.1091 -1.3335 C 0 0 0 0 0 0 -1.9789 4.5990 -1.7229 C 0 0 0 0 0 0 -0.8958 4.5952 -0.8083 C 0 0 0 0 0 0 0.3420 4.1018 -1.2012 C 0 0 0 0 0 0 0.4715 3.6267 -2.5082 C 0 0 0 0 0 0 1.5371 3.0757 -3.2030 C 0 0 0 0 0 0 1.0522 2.7788 -4.5093 C 0 0 0 0 0 0 1.9252 2.1957 -5.4442 C 0 0 0 0 0 0 3.1872 1.9600 -5.0345 N 0 0 0 0 0 0 3.5310 2.2782 -3.7880 C 0 0 0 0 0 0 2.7921 2.8303 -2.8221 N 0 0 0 0 0 0 1.6019 1.8653 -6.7280 N 0 0 0 0 0 0 2.6632 1.3394 -7.6102 C 0 0 0 0 0 0 2.2945 0.9596 -9.0614 C 0 0 2 0 0 0 1.3779 0.3713 -9.1013 H 0 0 0 0 0 0 3.4107 0.1395 -9.7168 C 0 0 0 0 0 0 2.1566 2.1405 -9.8255 O 0 0 0 0 0 0 0.2305 1.9650 -7.2399 C 0 0 0 0 0 0 -0.5895 0.6876 -6.9668 C 0 0 2 0 0 0 -0.0634 -0.1890 -7.3465 H 0 0 0 0 0 0 -1.9741 0.7511 -7.6169 C 0 0 0 0 0 0 -0.7786 0.5153 -5.5801 O 0 0 0 0 0 0 -0.3035 3.1541 -4.5895 O 0 0 0 0 0 0 -0.6256 3.6693 -3.3450 C 0 0 0 0 0 0 -1.8628 4.1430 -2.9993 N 0 0 0 0 0 0 1.3633 4.1605 -0.1020 C 0 0 0 0 0 0 0.6322 4.9356 1.0231 C 0 0 0 0 0 0 -0.8626 5.0558 0.6262 C 0 0 0 0 0 0 -4.0237 3.7299 1.0609 H 0 0 0 0 0 0 -4.7687 2.3307 0.2924 H 0 0 0 0 0 0 -3.0627 2.6565 0.0452 H 0 0 0 0 0 0 -4.3698 3.3270 -1.9545 H 0 0 0 0 0 0 -6.0863 5.1029 -1.8650 H 0 0 0 0 0 0 -6.5412 3.7493 -0.8420 H 0 0 0 0 0 0 -5.9042 5.2230 -0.1164 H 0 0 0 0 0 0 -3.2881 5.7590 -0.4621 H 0 0 0 0 0 0 -3.7066 5.7453 -2.1481 H 0 0 0 0 0 0 4.5548 2.0634 -3.5212 H 0 0 0 0 0 0 3.4911 2.0506 -7.6275 H 0 0 0 0 0 0 3.0520 0.4440 -7.1222 H 0 0 0 0 0 0 3.5775 -0.7919 -9.1745 H 0 0 0 0 0 0 3.1658 -0.1230 -10.7461 H 0 0 0 0 0 0 4.3540 0.6877 -9.7251 H 0 0 0 0 0 0 1.9354 1.9100 -10.7146 H 0 0 0 0 0 0 -0.2709 2.8462 -6.8472 H 0 0 0 0 0 0 0.2328 2.1656 -8.3079 H 0 0 0 0 0 0 -1.8929 0.8518 -8.6994 H 0 0 0 0 0 0 -2.5437 -0.1564 -7.4135 H 0 0 0 0 0 0 -2.5528 1.5981 -7.2468 H 0 0 0 0 0 0 -0.9994 1.3568 -5.2012 H 0 0 0 0 0 0 1.6199 3.1465 0.2062 H 0 0 0 0 0 0 2.2722 4.6634 -0.4343 H 0 0 0 0 0 0 0.7701 4.4782 2.0032 H 0 0 0 0 0 0 1.0559 5.9390 1.0797 H 0 0 0 0 0 0 -1.2272 6.0788 0.7269 H 0 0 0 0 0 0 -1.4872 4.4010 1.2346 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 28 2 0 0 0 5 6 1 0 0 0 6 31 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 27 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 26 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 15 16 1 0 0 0 15 21 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 17 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC02348073 > 17_S_20_16_19_18 > 22_S_25_21_24_23 > -75.7309 > 9.26962e-05 > 1 > 17_S_20_16_19_18 > 22_S_25_21_24_23 > 17_S_20_16_19_18 > 22_S_25_21_24_23 > ZINC02348073-585 $$$$ ZINC02348241 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.6910 11.8266 2.7447 C 0 0 0 0 0 0 -0.5194 10.9222 3.1361 C 0 0 0 0 0 0 -0.7015 9.6445 2.5509 O 0 0 0 0 0 0 0.2148 8.6904 2.7683 C 0 0 0 0 0 0 1.2338 8.8288 3.4463 O 0 0 0 0 0 0 -0.1425 7.3846 2.0633 C 0 0 0 0 0 0 1.0225 6.0360 2.4304 S 0 0 0 0 0 0 0.2408 4.7909 1.4763 C 0 0 0 0 0 0 -0.7717 4.9112 0.6129 N 0 0 0 0 0 0 -1.0012 3.6423 0.1326 N 0 0 0 0 0 0 -0.1059 2.8577 0.7438 C 0 0 0 0 0 0 0.7253 3.5295 1.5792 O 0 0 0 0 0 0 0.0577 1.3721 0.5870 C 0 0 2 0 0 0 0.8353 1.0585 1.2848 H 0 0 0 0 0 0 0.5159 0.9901 -0.8341 C 0 0 0 0 0 0 0.5462 -0.5108 -1.0774 C 0 0 0 0 0 0 1.5867 -1.2942 -0.5346 C 0 0 0 0 0 0 1.6084 -2.6861 -0.7476 C 0 0 0 0 0 0 0.5919 -3.2997 -1.5047 C 0 0 0 0 0 0 -0.4462 -2.5205 -2.0506 C 0 0 0 0 0 0 -0.4694 -1.1285 -1.8386 C 0 0 0 0 0 0 -1.1458 0.6340 0.9838 N 0 0 0 0 0 0 -1.4207 -0.1594 0.4269 H 0 0 0 0 0 0 -2.0193 0.9864 1.9925 C 0 0 0 0 0 0 -1.8635 1.8869 2.8137 O 0 0 0 0 0 0 -3.0726 0.1429 1.9348 O 0 0 0 0 0 0 -4.2058 0.2003 2.8121 C 0 0 0 0 0 0 -4.9701 1.5338 2.6681 C 0 0 0 0 0 0 -5.1109 -0.9436 2.3233 C 0 0 0 0 0 0 -3.8062 -0.0745 4.2775 C 0 0 0 0 0 0 -1.7518 11.9428 1.6625 H 0 0 0 0 0 0 -2.6379 11.4137 3.0931 H 0 0 0 0 0 0 -1.5773 12.8185 3.1820 H 0 0 0 0 0 0 -0.4624 10.8281 4.2217 H 0 0 0 0 0 0 0.4218 11.3558 2.7945 H 0 0 0 0 0 0 -0.1633 7.5599 0.9878 H 0 0 0 0 0 0 -1.1458 7.0826 2.3640 H 0 0 0 0 0 0 1.5050 1.4067 -1.0296 H 0 0 0 0 0 0 -0.1500 1.4497 -1.5666 H 0 0 0 0 0 0 2.3711 -0.8334 0.0488 H 0 0 0 0 0 0 2.4059 -3.2840 -0.3303 H 0 0 0 0 0 0 0.6099 -4.3676 -1.6685 H 0 0 0 0 0 0 -1.2244 -2.9912 -2.6342 H 0 0 0 0 0 0 -1.2707 -0.5402 -2.2635 H 0 0 0 0 0 0 -5.2271 1.7333 1.6274 H 0 0 0 0 0 0 -5.8981 1.5199 3.2402 H 0 0 0 0 0 0 -4.3880 2.3819 3.0294 H 0 0 0 0 0 0 -4.6038 -1.9069 2.3893 H 0 0 0 0 0 0 -6.0238 -1.0116 2.9159 H 0 0 0 0 0 0 -5.4047 -0.8000 1.2828 H 0 0 0 0 0 0 -3.1880 0.7226 4.6907 H 0 0 0 0 0 0 -4.6859 -0.1560 4.9163 H 0 0 0 0 0 0 -3.2458 -1.0054 4.3679 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 36 1 0 0 0 6 37 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 13 15 1 0 0 0 13 22 1 0 0 0 15 16 1 0 0 0 15 38 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 44 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 27 28 1 0 0 0 27 29 1 0 0 0 27 30 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 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02348241 > 13_S_22_11_15_14 > -49.7506 > 0.000100258 > 1 > 13_S_22_11_15_14 > 13_S_22_11_15_14 > ZINC02348241-586 $$$$ ZINC02351224 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 0.4351 0.5732 -0.0615 C 0 0 0 0 0 0 -0.4163 1.0970 1.1064 C 0 0 0 0 0 0 -1.8535 0.5559 1.0637 C 0 0 0 0 0 0 0.2455 0.8095 2.4557 C 0 0 0 0 0 0 0.6201 1.8375 3.3632 C 0 0 0 0 0 0 1.2629 1.4789 4.5705 C 0 0 0 0 0 0 1.4871 0.1172 4.8623 C 0 0 0 0 0 0 2.0745 -0.6744 5.9362 C 0 0 0 0 0 0 1.9371 -2.0182 5.5214 C 0 0 0 0 0 0 2.4099 -3.0319 6.3457 C 0 0 0 0 0 0 2.9833 -2.7110 7.5127 N 0 0 0 0 0 0 3.0644 -1.4139 7.8118 C 0 0 0 0 0 0 2.6492 -0.3558 7.1020 N 0 0 0 0 0 0 2.2994 -4.3188 5.9970 N 0 0 0 0 0 0 2.9661 -5.4457 6.6216 C 0 0 0 0 0 0 2.4520 -6.7531 6.0173 C 0 0 0 0 0 0 2.5887 -6.6589 4.6073 O 0 0 0 0 0 0 2.1344 -7.8217 3.9335 C 0 0 0 0 0 0 2.3836 -7.6488 2.4297 C 0 0 0 0 0 0 3.7094 -8.0256 2.1133 O 0 0 0 0 0 0 1.3200 -2.0935 4.2921 O 0 0 0 0 0 0 1.0406 -0.8068 3.8769 C 0 0 0 0 0 0 0.4365 -0.5081 2.6973 N 0 0 0 0 0 0 1.7086 2.5415 5.5592 C 0 0 0 0 0 0 1.7558 3.9618 4.9579 C 0 0 0 0 0 0 0.5745 4.1654 4.1896 O 0 0 0 0 0 0 0.3850 3.3127 3.0649 C 0 0 0 0 0 0 1.6832 5.0164 6.0732 C 0 0 0 0 0 0 3.0230 4.1991 4.1102 C 0 0 0 0 0 0 0.5414 -0.5115 -0.0193 H 0 0 0 0 0 0 1.4363 1.0036 -0.0358 H 0 0 0 0 0 0 -0.0128 0.8257 -1.0223 H 0 0 0 0 0 0 -0.4874 2.1709 0.9538 H 0 0 0 0 0 0 -1.8702 -0.5285 1.1798 H 0 0 0 0 0 0 -2.4526 0.9825 1.8684 H 0 0 0 0 0 0 -2.3408 0.7979 0.1195 H 0 0 0 0 0 0 3.5314 -1.1835 8.7575 H 0 0 0 0 0 0 1.9720 -4.4988 5.0571 H 0 0 0 0 0 0 4.0411 -5.3522 6.4623 H 0 0 0 0 0 0 2.7974 -5.4295 7.6994 H 0 0 0 0 0 0 3.0239 -7.5974 6.4057 H 0 0 0 0 0 0 1.4058 -6.9086 6.2867 H 0 0 0 0 0 0 2.6210 -8.7236 4.3098 H 0 0 0 0 0 0 1.0638 -7.9310 4.1130 H 0 0 0 0 0 0 1.7064 -8.2905 1.8647 H 0 0 0 0 0 0 2.1886 -6.6209 2.1205 H 0 0 0 0 0 0 3.9133 -7.7223 1.2418 H 0 0 0 0 0 0 0.9957 2.5109 6.3839 H 0 0 0 0 0 0 2.6771 2.2749 5.9844 H 0 0 0 0 0 0 -0.6431 3.4611 2.7346 H 0 0 0 0 0 0 1.0339 3.6259 2.2463 H 0 0 0 0 0 0 2.5311 4.9357 6.7540 H 0 0 0 0 0 0 1.6825 6.0259 5.6609 H 0 0 0 0 0 0 0.7726 4.9072 6.6631 H 0 0 0 0 0 0 3.1403 3.4502 3.3270 H 0 0 0 0 0 0 2.9983 5.1785 3.6319 H 0 0 0 0 0 0 3.9209 4.1564 4.7275 H 0 0 0 0 0 0 1 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 23 2 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 22 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 21 1 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 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 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 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC02351224 > -104.61 > 9.53407e-05 > 1 > ZINC02351224-587 $$$$ ZINC02353221 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 3.9243 2.5737 0.4823 C 0 0 0 0 0 0 2.6334 1.7613 0.5089 C 0 0 0 0 0 0 2.6357 0.4748 0.8951 C 0 0 0 0 0 0 1.4047 -0.2730 0.9191 C 0 0 0 0 0 0 0.2359 0.3219 0.5858 C 0 0 0 0 0 0 0.2003 1.7607 0.2592 C 0 0 0 0 0 0 -0.8623 2.3600 0.0783 O 0 0 0 0 0 0 1.4112 2.3996 0.1504 N 0 0 0 0 0 0 1.4333 3.8036 -0.3238 C 0 0 0 0 0 0 1.6759 3.9344 -1.8504 C 0 0 0 0 0 0 0.5637 3.2973 -2.7031 C 0 0 0 0 0 0 1.8607 5.4093 -2.2380 C 0 0 0 0 0 0 -1.0768 -0.4625 0.5530 C 0 0 2 0 0 0 -1.7313 0.0385 1.2670 H 0 0 0 0 0 0 -0.8799 -1.8719 1.0814 C 0 0 0 0 0 0 0.3395 -2.3535 1.4069 C 0 0 0 0 0 0 1.4782 -1.5981 1.2800 O 0 0 0 0 0 0 0.6097 -3.6192 1.8913 N 0 0 0 0 0 0 -2.0610 -2.6599 1.2460 C 0 0 0 0 0 0 -2.9847 -3.3405 1.4120 N 0 0 0 0 0 0 -1.7501 -0.4746 -0.8217 C 0 0 0 0 0 0 -0.9772 -0.7303 -1.9741 C 0 0 0 0 0 0 -1.5684 -0.7235 -3.2491 C 0 0 0 0 0 0 -2.9490 -0.4509 -3.3965 C 0 0 0 0 0 0 -3.7266 -0.2065 -2.2421 C 0 0 0 0 0 0 -3.1403 -0.2473 -0.9487 C 0 0 0 0 0 0 -3.8725 -0.0512 0.2007 O 0 0 0 0 0 0 -5.0684 -0.8116 0.3199 C 0 0 0 0 0 0 -5.0555 0.0881 -2.4035 O 0 0 0 0 0 0 -5.3115 1.4825 -2.3906 C 0 0 0 0 0 0 -3.5940 -0.3969 -4.6153 O 0 0 0 0 0 0 -2.8414 -0.6564 -5.7900 C 0 0 0 0 0 0 4.7914 1.9253 0.6135 H 0 0 0 0 0 0 4.0694 3.0996 -0.4597 H 0 0 0 0 0 0 3.9373 3.2988 1.2967 H 0 0 0 0 0 0 3.5565 -0.0122 1.1839 H 0 0 0 0 0 0 0.5073 4.3224 -0.0690 H 0 0 0 0 0 0 2.1793 4.3760 0.2247 H 0 0 0 0 0 0 2.6022 3.4191 -2.1033 H 0 0 0 0 0 0 0.7357 3.4648 -3.7667 H 0 0 0 0 0 0 0.5086 2.2184 -2.5587 H 0 0 0 0 0 0 -0.4141 3.7137 -2.4570 H 0 0 0 0 0 0 2.6864 5.8627 -1.6886 H 0 0 0 0 0 0 2.0814 5.5145 -3.3008 H 0 0 0 0 0 0 0.9622 5.9908 -2.0274 H 0 0 0 0 0 0 -0.1057 -4.3192 2.0441 H 0 0 0 0 0 0 1.5543 -3.9056 2.1089 H 0 0 0 0 0 0 0.0808 -0.9305 -1.8867 H 0 0 0 0 0 0 -0.9365 -0.9186 -4.1013 H 0 0 0 0 0 0 -5.9272 -0.2534 -0.0520 H 0 0 0 0 0 0 -5.0112 -1.7657 -0.2072 H 0 0 0 0 0 0 -5.2510 -1.0295 1.3720 H 0 0 0 0 0 0 -6.3778 1.6597 -2.5288 H 0 0 0 0 0 0 -5.0157 1.9342 -1.4426 H 0 0 0 0 0 0 -4.7790 1.9870 -3.1982 H 0 0 0 0 0 0 -2.0417 0.0740 -5.9203 H 0 0 0 0 0 0 -2.4175 -1.6614 -5.7782 H 0 0 0 0 0 0 -3.4963 -0.5857 -6.6583 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 46 1 0 0 0 18 47 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02353221 > 13_S_5_15_21_14 > 71.2906 > 8.83621e-05 > 1 > 13_S_5_15_21_14 > 13_S_5_15_21_14 > ZINC02353221-588 $$$$ ZINC02353222 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.5743 3.6233 -0.0682 C 0 0 0 0 0 0 4.1659 3.0377 -0.1118 C 0 0 0 0 0 0 3.9661 1.7160 0.0143 C 0 0 0 0 0 0 2.6275 1.1852 0.0151 C 0 0 0 0 0 0 1.5602 2.0145 -0.0556 C 0 0 0 0 0 0 1.7587 3.4685 -0.2210 C 0 0 0 0 0 0 0.8074 4.2437 -0.3376 O 0 0 0 0 0 0 3.0565 3.9188 -0.2615 N 0 0 0 0 0 0 3.3006 5.3690 -0.4488 C 0 0 0 0 0 0 3.5461 5.7781 -1.9255 C 0 0 0 0 0 0 2.3295 5.5408 -2.8366 C 0 0 0 0 0 0 3.9873 7.2474 -2.0063 C 0 0 0 0 0 0 0.1285 1.4725 -0.0331 C 0 0 1 0 0 0 -0.3198 1.8084 -0.9686 H 0 0 0 0 0 0 0.1230 -0.0451 -0.0858 C 0 0 0 0 0 0 1.2602 -0.7708 -0.0201 C 0 0 0 0 0 0 2.4938 -0.1812 0.0932 O 0 0 0 0 0 0 1.3470 -2.1496 -0.0527 N 0 0 0 0 0 0 -1.1532 -0.6732 -0.2275 C 0 0 0 0 0 0 -2.1580 -1.2394 -0.3478 N 0 0 0 0 0 0 -0.7152 1.9798 1.1401 C 0 0 0 0 0 0 -0.1584 2.0076 2.4339 C 0 0 0 0 0 0 -0.9076 2.4809 3.5225 C 0 0 0 0 0 0 -2.2360 2.9354 3.3425 C 0 0 0 0 0 0 -2.8168 2.8712 2.0466 C 0 0 0 0 0 0 -2.0557 2.3888 0.9454 C 0 0 0 0 0 0 -2.5603 2.3098 -0.3349 O 0 0 0 0 0 0 -3.8503 1.7339 -0.4890 C 0 0 0 0 0 0 -4.0964 3.3265 1.8179 O 0 0 0 0 0 0 -5.1174 2.7695 2.6348 C 0 0 0 0 0 0 -2.9917 3.4559 4.3747 O 0 0 0 0 0 0 -2.3841 3.6360 5.6451 C 0 0 0 0 0 0 6.3229 2.8321 -0.1241 H 0 0 0 0 0 0 5.7768 4.2996 -0.8963 H 0 0 0 0 0 0 5.7380 4.1562 0.8690 H 0 0 0 0 0 0 4.8022 1.0422 0.1386 H 0 0 0 0 0 0 2.4734 5.9608 -0.0519 H 0 0 0 0 0 0 4.1359 5.6895 0.1716 H 0 0 0 0 0 0 4.3609 5.1773 -2.3282 H 0 0 0 0 0 0 2.0811 4.4823 -2.9115 H 0 0 0 0 0 0 1.4465 6.0627 -2.4648 H 0 0 0 0 0 0 2.5196 5.8937 -3.8505 H 0 0 0 0 0 0 4.8881 7.4235 -1.4174 H 0 0 0 0 0 0 4.2093 7.5379 -3.0337 H 0 0 0 0 0 0 3.2104 7.9163 -1.6338 H 0 0 0 0 0 0 0.5392 -2.7548 -0.1322 H 0 0 0 0 0 0 2.2408 -2.6188 0.0003 H 0 0 0 0 0 0 0.8554 1.6729 2.5987 H 0 0 0 0 0 0 -0.4293 2.4969 4.4890 H 0 0 0 0 0 0 -4.6234 2.5022 -0.4846 H 0 0 0 0 0 0 -3.9020 1.2247 -1.4511 H 0 0 0 0 0 0 -4.0738 0.9969 0.2842 H 0 0 0 0 0 0 -6.0359 2.6887 2.0538 H 0 0 0 0 0 0 -4.8663 1.7707 2.9961 H 0 0 0 0 0 0 -5.3277 3.4129 3.4890 H 0 0 0 0 0 0 -2.0916 2.6822 6.0858 H 0 0 0 0 0 0 -1.5140 4.2911 5.5832 H 0 0 0 0 0 0 -3.0998 4.1039 6.3209 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 46 1 0 0 0 18 47 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 31 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02353222 > 13_R_5_15_21_14 > 72.9239 > 5.47403e-05 > 1 > 13_R_5_15_21_14 > 13_R_5_15_21_14 > ZINC02353222-589 $$$$ ZINC02355006 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 1.0659 3.1650 0.2099 C 0 0 0 0 0 0 -0.4067 2.9884 0.6188 C 0 0 0 0 0 0 -1.3324 3.6865 -0.3911 C 0 0 0 0 0 0 -0.6850 3.4767 2.0597 C 0 0 0 0 0 0 -0.1984 2.5119 3.1360 C 0 0 0 0 0 0 -1.0127 1.4543 3.6247 C 0 0 0 0 0 0 -0.4825 0.6023 4.6310 C 0 0 0 0 0 0 0.8322 0.8139 5.0956 C 0 0 0 0 0 0 1.7462 0.2114 6.0601 C 0 0 0 0 0 0 2.9319 0.9750 5.9794 C 0 0 0 0 0 0 4.0124 0.6380 6.7979 C 0 0 0 0 0 0 3.8861 -0.3979 7.6430 N 0 0 0 0 0 0 2.7227 -1.0426 7.6404 C 0 0 0 0 0 0 1.6289 -0.8232 6.9011 N 0 0 0 0 0 0 5.1903 1.2995 6.7823 N 0 0 0 0 0 0 5.7945 1.7669 8.0251 C 0 0 0 0 0 0 5.2106 3.1244 8.4438 C 0 0 0 0 0 0 3.8908 2.9496 8.9192 O 0 0 0 0 0 0 5.8695 1.6280 5.5325 C 0 0 0 0 0 0 6.4559 0.3723 4.8702 C 0 0 0 0 0 0 5.4259 -0.3533 4.2302 O 0 0 0 0 0 0 2.7921 1.9904 5.0568 O 0 0 0 0 0 0 1.5307 1.9034 4.5073 C 0 0 0 0 0 0 1.0608 2.7535 3.5564 N 0 0 0 0 0 0 -1.2856 -0.5530 5.2127 C 0 0 0 0 0 0 -2.7884 -0.4652 4.9216 C 0 0 0 0 0 0 -3.0406 -0.1137 3.4543 C 0 0 0 0 0 0 -2.4332 1.2499 3.0982 C 0 0 0 0 0 0 1.3665 4.2126 0.2429 H 0 0 0 0 0 0 1.7298 2.6125 0.8760 H 0 0 0 0 0 0 1.2440 2.7976 -0.8010 H 0 0 0 0 0 0 -0.6382 1.9233 0.5752 H 0 0 0 0 0 0 -1.1631 3.3153 -1.4024 H 0 0 0 0 0 0 -2.3822 3.5126 -0.1528 H 0 0 0 0 0 0 -1.1670 4.7644 -0.4014 H 0 0 0 0 0 0 -0.2210 4.4518 2.2161 H 0 0 0 0 0 0 -1.7503 3.6513 2.2049 H 0 0 0 0 0 0 2.6535 -1.8709 8.3295 H 0 0 0 0 0 0 5.6531 1.0345 8.8218 H 0 0 0 0 0 0 6.8728 1.8545 7.8915 H 0 0 0 0 0 0 5.8117 3.5581 9.2440 H 0 0 0 0 0 0 5.2227 3.8301 7.6115 H 0 0 0 0 0 0 3.4843 3.7972 9.0172 H 0 0 0 0 0 0 5.2013 2.1460 4.8447 H 0 0 0 0 0 0 6.6778 2.3299 5.7381 H 0 0 0 0 0 0 7.1900 0.6594 4.1162 H 0 0 0 0 0 0 6.9705 -0.2546 5.6005 H 0 0 0 0 0 0 5.7713 -1.1826 3.9362 H 0 0 0 0 0 0 -0.8817 -1.4765 4.7964 H 0 0 0 0 0 0 -1.1227 -0.6052 6.2901 H 0 0 0 0 0 0 -3.2323 0.3063 5.5520 H 0 0 0 0 0 0 -3.2762 -1.4035 5.1866 H 0 0 0 0 0 0 -4.1089 -0.1164 3.2346 H 0 0 0 0 0 0 -2.5948 -0.8846 2.8238 H 0 0 0 0 0 0 -3.0572 2.0408 3.5166 H 0 0 0 0 0 0 -2.4574 1.3712 2.0153 H 0 0 0 0 0 0 1 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 24 2 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 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 22 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 15 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 1 0 0 0 17 41 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 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC02355006 > -83.6639 > 9.08849e-05 > 1 > ZINC02355006-590 $$$$ ZINC02358643 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 4.7616 8.6177 -2.9495 C 0 0 0 0 0 0 4.3152 7.1681 -2.7170 C 0 0 0 0 0 0 4.6571 6.6551 -1.3096 C 0 0 0 0 0 0 4.2040 5.2170 -1.1021 C 0 0 0 0 0 0 5.0467 4.1084 -1.3789 C 0 0 0 0 0 0 4.5252 2.8041 -1.2219 C 0 0 0 0 0 0 3.1981 2.6348 -0.7741 C 0 0 0 0 0 0 2.2912 1.5325 -0.4780 C 0 0 0 0 0 0 1.0857 2.1412 -0.0637 C 0 0 0 0 0 0 0.0057 1.3304 0.2939 C 0 0 0 0 0 0 0.1470 -0.0032 0.2227 N 0 0 0 0 0 0 1.3239 -0.4673 -0.1880 C 0 0 0 0 0 0 2.4264 0.2030 -0.5441 N 0 0 0 0 0 0 -1.1813 1.8178 0.7167 N 0 0 0 0 0 0 -2.4296 1.3423 0.1301 C 0 0 0 0 0 0 -2.7575 2.1074 -1.1608 C 0 0 0 0 0 0 -1.8778 1.7044 -2.1915 O 0 0 0 0 0 0 -1.2640 2.8719 1.7233 C 0 0 0 0 0 0 -0.8681 2.3491 3.1124 C 0 0 0 0 0 0 0.5386 2.2443 3.1985 O 0 0 0 0 0 0 1.1974 3.5156 -0.1057 O 0 0 0 0 0 0 2.4711 3.8323 -0.5277 C 0 0 0 0 0 0 2.9231 5.1062 -0.6873 N 0 0 0 0 0 0 5.3773 1.5872 -1.5325 C 0 0 0 0 0 0 6.6195 1.9101 -2.3899 C 0 0 0 0 0 0 7.2390 3.0816 -1.8678 O 0 0 0 0 0 0 6.4705 4.2808 -1.8922 C 0 0 0 0 0 0 7.6769 0.8061 -2.2336 C 0 0 0 0 0 0 6.2733 2.0803 -3.8838 C 0 0 0 0 0 0 4.2825 9.2957 -2.2423 H 0 0 0 0 0 0 5.8411 8.7230 -2.8374 H 0 0 0 0 0 0 4.4986 8.9487 -3.9546 H 0 0 0 0 0 0 4.7787 6.5221 -3.4631 H 0 0 0 0 0 0 3.2381 7.0906 -2.8731 H 0 0 0 0 0 0 4.1611 7.2817 -0.5665 H 0 0 0 0 0 0 5.7210 6.7631 -1.1087 H 0 0 0 0 0 0 1.4048 -1.5430 -0.2334 H 0 0 0 0 0 0 -2.3781 0.2708 -0.0707 H 0 0 0 0 0 0 -3.2382 1.4696 0.8500 H 0 0 0 0 0 0 -3.7795 1.8893 -1.4732 H 0 0 0 0 0 0 -2.6899 3.1854 -1.0058 H 0 0 0 0 0 0 -1.9943 2.2753 -2.9357 H 0 0 0 0 0 0 -0.6497 3.7291 1.4481 H 0 0 0 0 0 0 -2.2865 3.2474 1.7651 H 0 0 0 0 0 0 -1.2057 3.0461 3.8806 H 0 0 0 0 0 0 -1.3383 1.3863 3.3201 H 0 0 0 0 0 0 0.7656 1.8159 4.0101 H 0 0 0 0 0 0 5.6851 1.1747 -0.5711 H 0 0 0 0 0 0 4.7712 0.8184 -2.0137 H 0 0 0 0 0 0 7.0051 5.0016 -1.2751 H 0 0 0 0 0 0 6.4444 4.6858 -2.9041 H 0 0 0 0 0 0 7.2998 -0.1580 -2.5759 H 0 0 0 0 0 0 8.5742 1.0362 -2.8087 H 0 0 0 0 0 0 7.9798 0.6928 -1.1921 H 0 0 0 0 0 0 5.4971 2.8288 -4.0432 H 0 0 0 0 0 0 7.1490 2.3826 -4.4585 H 0 0 0 0 0 0 5.9057 1.1461 -4.3094 H 0 0 0 0 0 0 1 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 23 2 0 0 0 4 5 1 0 0 0 5 27 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 24 1 0 0 0 7 22 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 21 1 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 37 1 0 0 0 14 15 1 0 0 0 14 18 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 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC02358643 > -90.9264 > 4.69208e-05 > 1 > ZINC02358643-591 $$$$ ZINC02363383 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.5101 -2.4877 -5.8169 C 0 0 0 0 0 0 -0.4635 -1.3037 -5.7756 C 0 0 0 0 0 0 -0.5170 -0.6350 -4.3954 C 0 0 0 0 0 0 -1.4948 0.5451 -4.3488 C 0 0 0 0 0 0 -1.4687 1.0917 -3.0440 O 0 0 0 0 0 0 -2.2610 2.1263 -2.7251 C 0 0 0 0 0 0 -3.0313 2.6415 -3.5420 O 0 0 0 0 0 0 -2.1150 2.5813 -1.2946 C 0 0 0 0 0 0 -2.4466 3.8595 -0.9666 C 0 0 0 0 0 0 -2.4200 4.3224 0.3198 O 0 0 0 0 0 0 -2.2181 3.4719 1.3734 C 0 0 0 0 0 0 -1.8869 2.1667 1.2005 C 0 0 0 0 0 0 -1.7273 1.5436 -0.2067 C 0 0 2 0 0 0 -0.3108 1.0212 -0.4050 C 0 0 0 0 0 0 0.8890 1.7564 -0.4200 C 0 0 0 0 0 0 2.0966 1.0544 -0.6322 C 0 0 0 0 0 0 2.0926 -0.3491 -0.8232 C 0 0 0 0 0 0 0.8807 -1.0749 -0.8062 C 0 0 0 0 0 0 -0.3098 -0.3566 -0.5947 C 0 0 0 0 0 0 -1.6275 -0.8328 -0.5503 N 0 0 0 0 0 0 -2.4803 0.1911 -0.3459 C 0 0 0 0 0 0 -3.7063 0.1010 -0.2683 O 0 0 0 0 0 0 -1.9849 -2.2381 -0.7026 C 0 0 0 0 0 0 -1.7881 1.2377 2.3727 C 0 0 0 0 0 0 -0.9585 0.3321 2.4680 O 0 0 0 0 0 0 -2.7209 1.4695 3.3130 O 0 0 0 0 0 0 -2.7815 0.6392 4.4572 C 0 0 0 0 0 0 -3.8769 1.1098 5.3885 C 0 0 0 0 0 0 -4.9427 0.3732 5.7377 C 0 0 0 0 0 0 -2.3830 4.2280 2.6843 C 0 0 0 0 0 0 -2.8323 4.8673 -1.8318 N 0 0 0 0 0 0 1.5265 -2.1723 -5.5783 H 0 0 0 0 0 0 0.2234 -3.2610 -5.1034 H 0 0 0 0 0 0 0.5287 -2.9423 -6.8079 H 0 0 0 0 0 0 -1.4607 -1.6472 -6.0545 H 0 0 0 0 0 0 -0.1698 -0.5690 -6.5266 H 0 0 0 0 0 0 0.4784 -0.2871 -4.1151 H 0 0 0 0 0 0 -0.8072 -1.3697 -3.6439 H 0 0 0 0 0 0 -2.5051 0.2130 -4.5927 H 0 0 0 0 0 0 -1.2102 1.3073 -5.0757 H 0 0 0 0 0 0 0.8867 2.8273 -0.2749 H 0 0 0 0 0 0 3.0324 1.5940 -0.6473 H 0 0 0 0 0 0 3.0255 -0.8700 -0.9820 H 0 0 0 0 0 0 0.8741 -2.1450 -0.9521 H 0 0 0 0 0 0 -1.5688 -2.8188 0.1205 H 0 0 0 0 0 0 -3.0660 -2.3846 -0.7060 H 0 0 0 0 0 0 -1.5902 -2.6313 -1.6389 H 0 0 0 0 0 0 -2.9682 -0.3930 4.1566 H 0 0 0 0 0 0 -1.8287 0.6626 4.9882 H 0 0 0 0 0 0 -3.7682 2.1102 5.7817 H 0 0 0 0 0 0 -5.0814 -0.6295 5.3591 H 0 0 0 0 0 0 -5.6948 0.7645 6.4074 H 0 0 0 0 0 0 -1.6038 3.9589 3.3978 H 0 0 0 0 0 0 -2.3191 5.3034 2.5164 H 0 0 0 0 0 0 -3.3566 4.0169 3.1273 H 0 0 0 0 0 0 -3.2732 5.6972 -1.4632 H 0 0 0 0 0 0 -3.1383 4.5988 -2.7625 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 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 24 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 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 1 0 0 0 20 23 1 0 0 0 21 22 2 0 0 0 23 45 1 0 0 0 23 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 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02363383 > 13_S_21_12_8_14 > 37.7253 > 6.98578e-05 > 1 > 13_S_21_12_8_14 > 13_S_21_12_8_14 > ZINC02363383-592 $$$$ ZINC02396249 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 3.8283 4.6721 -1.5933 C 0 0 0 0 0 0 2.8204 3.7102 -0.9712 C 0 0 0 0 0 0 2.9814 2.4317 -1.1428 N 0 0 0 0 0 0 2.0232 1.5660 -0.6008 C 0 0 0 0 0 0 2.1936 0.1758 -0.7473 C 0 0 0 0 0 0 1.2440 -0.7356 -0.2196 C 0 0 0 0 0 0 0.1090 -0.2395 0.4632 C 0 0 0 0 0 0 -0.0601 1.1595 0.6088 C 0 0 0 0 0 0 0.8902 2.0570 0.0810 C 0 0 0 0 0 0 0.7254 3.5447 0.2273 C 0 0 0 0 0 0 -0.2889 3.9968 0.7700 O 0 0 0 0 0 0 1.7394 4.3102 -0.2621 N 0 0 0 0 0 0 1.6691 5.6773 -0.1285 N 0 0 0 0 0 0 2.3627 6.2370 0.8084 C 0 0 0 0 0 0 2.4035 7.6970 1.0168 C 0 0 0 0 0 0 1.4017 8.5148 0.4469 C 0 0 0 0 0 0 1.4084 9.9103 0.6167 C 0 0 0 0 0 0 2.4440 10.4935 1.3810 C 0 0 0 0 0 0 3.4543 9.7037 1.9654 C 0 0 0 0 0 0 3.4446 8.2955 1.7763 C 0 0 0 0 0 0 4.4938 10.3986 2.7445 N 0 3 0 0 0 0 4.4458 10.3374 3.9716 O 0 0 0 0 0 0 5.2548 11.1442 2.1276 O 0 5 0 0 0 0 0.3896 10.6229 0.0185 O 0 0 0 0 0 0 0.3789 12.0326 0.1822 C 0 0 0 0 0 0 -0.7840 -1.1695 0.9557 O 0 0 0 0 0 0 -1.9029 -0.7026 1.6939 C 0 0 0 0 0 0 1.3579 -2.1068 -0.3332 O 0 0 0 0 0 0 2.5152 -2.6367 -0.9605 C 0 0 0 0 0 0 4.4544 4.1534 -2.3187 H 0 0 0 0 0 0 3.3318 5.4906 -2.1146 H 0 0 0 0 0 0 4.4802 5.0878 -0.8238 H 0 0 0 0 0 0 3.0694 -0.1689 -1.2741 H 0 0 0 0 0 0 -0.9134 1.5731 1.1243 H 0 0 0 0 0 0 2.9722 5.6214 1.4726 H 0 0 0 0 0 0 0.6070 8.0675 -0.1307 H 0 0 0 0 0 0 2.4989 11.5572 1.5445 H 0 0 0 0 0 0 0.2891 12.3104 1.2333 H 0 0 0 0 0 0 1.2764 12.4888 -0.2378 H 0 0 0 0 0 0 -0.4799 12.4491 -0.3436 H 0 0 0 0 0 0 -1.5929 -0.1443 2.5784 H 0 0 0 0 0 0 -2.5529 -0.0779 1.0799 H 0 0 0 0 0 0 -2.4906 -1.5556 2.0327 H 0 0 0 0 0 0 3.4245 -2.3403 -0.4357 H 0 0 0 0 0 0 2.4655 -3.7252 -0.9438 H 0 0 0 0 0 0 2.5802 -2.3258 -2.0040 H 0 0 0 0 0 0 4.4512 7.5210 2.2960 O 0 5 0 0 0 0 1 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 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 33 1 0 0 0 6 7 1 0 0 0 6 28 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 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 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 24 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 47 1 0 0 0 21 22 2 0 0 0 21 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 26 27 1 0 0 0 27 41 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 M CHG 3 21 1 23 -1 47 -1 M END > ZINC02396249 > 68.828 > 4.92031e-05 > 1 > ZINC02396249-593 $$$$ ZINC02401200 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -7.0274 -8.7369 0.4756 C 0 0 0 0 0 0 -7.6931 -7.3588 0.3818 C 0 0 0 0 0 0 -6.6732 -6.2115 0.3699 C 0 0 0 0 0 0 -7.3447 -4.8340 0.2759 C 0 0 0 0 0 0 -6.3448 -3.7727 0.2671 N 0 0 0 0 0 0 -6.6415 -2.4653 0.1909 C 0 0 0 0 0 0 -7.8123 -2.0910 0.1232 O 0 0 0 0 0 0 -5.4936 -1.5329 0.1944 C 0 0 0 0 0 0 -4.2258 -1.9972 0.2584 C 0 0 0 0 0 0 -3.1070 -1.0783 0.2441 C 0 0 0 0 0 0 -3.3066 0.2490 0.1881 C 0 0 0 0 0 0 -2.2484 1.1528 0.1462 N 0 0 0 0 0 0 -1.0178 0.7356 0.1679 C 0 0 0 0 0 0 0.1404 1.6276 0.1244 C 0 0 0 0 0 0 1.3972 1.1392 0.1524 C 0 0 0 0 0 0 1.6491 -0.2784 0.2256 C 0 0 0 0 0 0 0.6060 -1.1208 0.2649 C 0 0 0 0 0 0 -0.7350 -0.6685 0.2375 N 0 0 0 0 0 0 -1.7374 -1.6037 0.2759 C 0 0 0 0 0 0 -1.5244 -2.8173 0.3327 O 0 0 0 0 0 0 -0.1389 3.1210 0.0478 C 0 0 0 0 0 0 -4.6151 0.7595 0.1416 N 0 0 0 0 0 0 -5.6852 -0.1022 0.1224 C 0 0 0 0 0 0 -7.7003 -0.2788 0.0392 H 0 0 0 0 0 0 -4.8376 2.2319 0.1265 C 0 0 0 0 0 0 -5.0063 2.7709 -1.3046 C 0 0 0 0 0 0 -5.2895 4.2795 -1.3330 C 0 0 0 0 0 0 -5.4505 4.8174 -2.7594 C 0 0 0 0 0 0 -6.3648 -8.9174 -0.3716 H 0 0 0 0 0 0 -6.4387 -8.8334 1.3885 H 0 0 0 0 0 0 -7.7759 -9.5303 0.4820 H 0 0 0 0 0 0 -8.3780 -7.2351 1.2221 H 0 0 0 0 0 0 -8.3049 -7.3183 -0.5207 H 0 0 0 0 0 0 -5.9923 -6.3480 -0.4720 H 0 0 0 0 0 0 -6.0656 -6.2646 1.2748 H 0 0 0 0 0 0 -8.0228 -4.6884 1.1193 H 0 0 0 0 0 0 -7.9494 -4.7721 -0.6313 H 0 0 0 0 0 0 -5.3815 -4.0645 0.3225 H 0 0 0 0 0 0 -3.9999 -3.0531 0.3130 H 0 0 0 0 0 0 2.2394 1.8166 0.1197 H 0 0 0 0 0 0 2.6633 -0.6560 0.2485 H 0 0 0 0 0 0 0.7531 -2.1922 0.3204 H 0 0 0 0 0 0 0.7871 3.6960 0.0095 H 0 0 0 0 0 0 -0.7160 3.3603 -0.8462 H 0 0 0 0 0 0 -0.7009 3.4530 0.9215 H 0 0 0 0 0 0 -5.7078 2.4785 0.7335 H 0 0 0 0 0 0 -4.0190 2.7576 0.6189 H 0 0 0 0 0 0 -4.0953 2.5712 -1.8723 H 0 0 0 0 0 0 -5.8066 2.2400 -1.8216 H 0 0 0 0 0 0 -6.1935 4.5038 -0.7647 H 0 0 0 0 0 0 -4.4772 4.8180 -0.8414 H 0 0 0 0 0 0 -4.5484 4.6562 -3.3511 H 0 0 0 0 0 0 -6.2814 4.3383 -3.2784 H 0 0 0 0 0 0 -5.6462 5.8907 -2.7502 H 0 0 0 0 0 0 -6.9369 0.4102 0.0389 N 0 3 0 0 0 0 -7.1594 1.3899 -0.0581 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 19 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 13 18 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 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 2 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 55 2 0 0 0 24 55 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 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02401200 > 74.7812 > 6.27672e-05 > 1 > ZINC02401200-594 $$$$ ZINC02402005 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.7891 5.4293 -7.9108 C 0 0 0 0 0 0 -0.5354 6.1681 -7.6120 C 0 0 0 0 0 0 -1.5885 5.1737 -7.0658 C 0 0 0 0 0 0 -1.3556 4.8019 -5.6089 C 0 0 0 0 0 0 -0.6537 5.5445 -4.7193 C 0 0 0 0 0 0 -0.4267 5.1081 -3.2706 C 0 0 2 0 0 0 0.6537 5.0388 -3.1314 H 0 0 0 0 0 0 -0.9791 3.7015 -3.0710 C 0 0 0 0 0 0 -0.8184 3.0024 -1.8469 C 0 0 0 0 0 0 -1.3081 1.7306 -1.7650 N 0 0 0 0 0 0 -2.0299 1.0823 -2.7795 C 0 0 0 0 0 0 -2.1672 1.7778 -3.8683 N 0 0 0 0 0 0 -1.6462 3.0576 -4.0413 C 0 0 0 0 0 0 -1.8950 3.5766 -5.2851 O 0 0 0 0 0 0 -1.0515 0.9097 -0.5562 C 0 0 0 0 0 0 -1.8933 1.3589 0.6518 C 0 0 0 0 0 0 -1.1325 2.2924 1.3981 O 0 0 0 0 0 0 -0.9987 6.0859 -2.2499 C 0 0 0 0 0 0 -2.3914 6.1847 -2.0546 C 0 0 0 0 0 0 -2.9075 7.0470 -1.0705 C 0 0 0 0 0 0 -2.0391 7.8300 -0.2709 C 0 0 0 0 0 0 -0.6440 7.7552 -0.4846 C 0 0 0 0 0 0 -0.1320 6.8820 -1.4737 C 0 0 0 0 0 0 0.1633 8.5367 0.3112 O 0 0 0 0 0 0 1.4446 8.8909 -0.1903 C 0 0 0 0 0 0 -2.4763 8.6796 0.7224 O 0 0 0 0 0 0 -3.8666 8.9504 0.8209 C 0 0 0 0 0 0 0.0120 6.7868 -5.1773 C 0 0 0 0 0 0 0.8272 7.3992 -4.4889 O 0 0 0 0 0 0 -0.3171 7.3042 -6.5815 C 0 0 0 0 0 0 -1.0497 6.7800 -8.9284 C 0 0 0 0 0 0 0.6516 4.6622 -8.6744 H 0 0 0 0 0 0 1.5504 6.1175 -8.2816 H 0 0 0 0 0 0 1.2023 4.9342 -7.0320 H 0 0 0 0 0 0 -1.6198 4.2691 -7.6757 H 0 0 0 0 0 0 -2.5855 5.6133 -7.1252 H 0 0 0 0 0 0 -0.3178 3.1689 0.1460 H 0 0 0 0 0 0 -2.4250 0.0787 -2.6105 H 0 0 0 0 0 0 -1.2796 -0.1389 -0.7576 H 0 0 0 0 0 0 0.0140 0.9196 -0.3211 H 0 0 0 0 0 0 -2.8465 1.8014 0.3544 H 0 0 0 0 0 0 -2.1239 0.5001 1.2859 H 0 0 0 0 0 0 -1.4968 2.3545 2.2791 H 0 0 0 0 0 0 -3.0773 5.6047 -2.6562 H 0 0 0 0 0 0 -3.9784 7.0939 -0.9445 H 0 0 0 0 0 0 0.9320 6.8253 -1.6518 H 0 0 0 0 0 0 1.8605 9.6914 0.4217 H 0 0 0 0 0 0 2.1363 8.0495 -0.1438 H 0 0 0 0 0 0 1.3897 9.2564 -1.2172 H 0 0 0 0 0 0 -4.4260 8.0617 1.1149 H 0 0 0 0 0 0 -4.0304 9.7095 1.5858 H 0 0 0 0 0 0 -4.2667 9.3376 -0.1173 H 0 0 0 0 0 0 0.4840 7.9674 -6.9100 H 0 0 0 0 0 0 -1.2145 7.9184 -6.5028 H 0 0 0 0 0 0 -1.9840 7.3241 -8.7830 H 0 0 0 0 0 0 -0.3292 7.4824 -9.3503 H 0 0 0 0 0 0 -1.2348 6.0127 -9.6816 H 0 0 0 0 0 0 -0.2003 3.5831 -0.7935 N 0 3 0 0 0 0 0.0534 4.5649 -0.8357 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 30 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 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 58 2 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 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 43 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 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 37 58 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC02402005 > 6_S_5_8_18_7 > 64.9011 > 0.000120476 > 1 > 6_S_5_8_18_7 > 6_S_5_8_18_7 > ZINC02402005-595 $$$$ ZINC02403661 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.4199 4.8777 -0.3005 C 0 0 0 0 0 0 3.3200 3.8389 -0.4988 C 0 0 0 0 0 0 3.6416 2.5794 -0.5221 N 0 0 0 0 0 0 2.6274 1.6418 -0.7537 C 0 0 0 0 0 0 2.9471 0.2704 -0.7500 C 0 0 0 0 0 0 1.9519 -0.7116 -0.9874 C 0 0 0 0 0 0 0.6193 -0.3060 -1.2323 C 0 0 0 0 0 0 0.3006 1.0744 -1.2359 C 0 0 0 0 0 0 1.2972 2.0425 -0.9979 C 0 0 0 0 0 0 0.9753 3.5116 -0.9975 C 0 0 0 0 0 0 -0.1708 3.8862 -1.2705 O 0 0 0 0 0 0 2.0015 4.3491 -0.6840 N 0 0 0 0 0 0 1.7594 5.7016 -0.6197 N 0 0 0 0 0 0 1.6574 6.2526 0.5460 C 0 0 0 0 0 0 1.4415 7.6996 0.7357 C 0 0 0 0 0 0 0.9375 8.4774 -0.3311 C 0 0 0 0 0 0 0.7180 9.8661 -0.2010 C 0 0 0 0 0 0 1.0166 10.4672 1.0433 C 0 0 0 0 0 0 1.5166 9.7171 2.1283 C 0 0 0 0 0 0 1.7415 8.3226 1.9759 C 0 0 0 0 0 0 1.7966 10.4372 3.3839 N 0 3 0 0 0 0 0.9992 10.3259 4.3137 O 0 0 0 0 0 0 2.7273 11.2433 3.3767 O 0 5 0 0 0 0 0.1684 10.6641 -1.3951 C 0 0 0 0 0 0 -1.2101 10.1035 -1.7966 C 0 0 0 0 0 0 -0.0064 12.1663 -1.0836 C 0 0 0 0 0 0 1.1391 10.5412 -2.5861 C 0 0 0 0 0 0 -0.3089 -1.3021 -1.4585 O 0 0 0 0 0 0 -1.6649 -0.9277 -1.6482 C 0 0 0 0 0 0 2.2064 -2.0685 -0.9968 O 0 0 0 0 0 0 3.5206 -2.5093 -0.6927 C 0 0 0 0 0 0 5.4010 4.4299 -0.4554 H 0 0 0 0 0 0 4.3232 5.7051 -1.0035 H 0 0 0 0 0 0 4.3883 5.2735 0.7156 H 0 0 0 0 0 0 3.9728 -0.0045 -0.5611 H 0 0 0 0 0 0 -0.7056 1.4196 -1.4182 H 0 0 0 0 0 0 1.7562 5.6419 1.4452 H 0 0 0 0 0 0 0.7112 7.9906 -1.2669 H 0 0 0 0 0 0 0.8728 11.5216 1.2116 H 0 0 0 0 0 0 -1.9105 10.1558 -0.9620 H 0 0 0 0 0 0 -1.6432 10.6610 -2.6271 H 0 0 0 0 0 0 -1.1540 9.0595 -2.1052 H 0 0 0 0 0 0 0.9420 12.6330 -0.8143 H 0 0 0 0 0 0 -0.3952 12.7077 -1.9462 H 0 0 0 0 0 0 -0.7075 12.3269 -0.2636 H 0 0 0 0 0 0 1.2544 9.5087 -2.9158 H 0 0 0 0 0 0 0.7935 11.1159 -3.4454 H 0 0 0 0 0 0 2.1312 10.9082 -2.3199 H 0 0 0 0 0 0 -2.0573 -0.3956 -0.7804 H 0 0 0 0 0 0 -1.7868 -0.3094 -2.5385 H 0 0 0 0 0 0 -2.2690 -1.8243 -1.7852 H 0 0 0 0 0 0 4.2414 -2.1489 -1.4277 H 0 0 0 0 0 0 3.8277 -2.1902 0.3042 H 0 0 0 0 0 0 3.5470 -3.5985 -0.7124 H 0 0 0 0 0 0 2.2732 7.5869 3.0070 O 0 5 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 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 35 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 28 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 1 0 0 0 13 14 2 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 24 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 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 40 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 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 3 21 1 23 -1 55 -1 M END > ZINC02403661 > 71.1007 > 9.40523e-05 > 1 > ZINC02403661-596 $$$$ ZINC02410742 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -7.0363 -8.7101 0.4310 C 0 0 0 0 0 0 -7.6937 -7.3265 0.3621 C 0 0 0 0 0 0 -6.6661 -6.1861 0.3482 C 0 0 0 0 0 0 -7.3294 -4.8031 0.2792 C 0 0 0 0 0 0 -6.3223 -3.7486 0.2679 N 0 0 0 0 0 0 -6.6108 -2.4384 0.2116 C 0 0 0 0 0 0 -7.7800 -2.0557 0.1650 O 0 0 0 0 0 0 -5.4564 -1.5137 0.2089 C 0 0 0 0 0 0 -4.1921 -1.9874 0.2661 C 0 0 0 0 0 0 -3.0670 -1.0767 0.2619 C 0 0 0 0 0 0 -3.2561 0.2523 0.2067 C 0 0 0 0 0 0 -2.1891 1.1466 0.1923 N 0 0 0 0 0 0 -0.9624 0.7199 0.2287 C 0 0 0 0 0 0 0.2031 1.6030 0.2077 C 0 0 0 0 0 0 1.4556 1.1046 0.2497 C 0 0 0 0 0 0 1.6953 -0.3155 0.3166 C 0 0 0 0 0 0 0.6451 -1.1498 0.3354 C 0 0 0 0 0 0 -0.6918 -0.6866 0.2925 N 0 0 0 0 0 0 -1.7022 -1.6134 0.3125 C 0 0 0 0 0 0 -1.4997 -2.8289 0.3675 O 0 0 0 0 0 0 -0.0636 3.0990 0.1366 C 0 0 0 0 0 0 -4.5613 0.7731 0.1451 N 0 0 0 0 0 0 -5.6380 -0.0813 0.1462 C 0 0 0 0 0 0 -7.6553 -0.2470 0.0992 H 0 0 0 0 0 0 -4.7792 2.2474 0.0879 C 0 0 0 0 0 0 -5.1019 2.7571 -1.3363 C 0 0 0 0 0 0 -5.5549 4.2243 -1.2909 C 0 0 0 0 0 0 -3.9096 2.6060 -2.2966 C 0 0 0 0 0 0 -6.3872 -8.8856 -0.4276 H 0 0 0 0 0 0 -6.4353 -8.8207 1.3342 H 0 0 0 0 0 0 -7.7901 -9.4984 0.4394 H 0 0 0 0 0 0 -8.3656 -7.2076 1.2135 H 0 0 0 0 0 0 -8.3180 -7.2718 -0.5310 H 0 0 0 0 0 0 -5.9983 -6.3178 -0.5047 H 0 0 0 0 0 0 -6.0461 -6.2534 1.2437 H 0 0 0 0 0 0 -7.9943 -4.6624 1.1339 H 0 0 0 0 0 0 -7.9465 -4.7269 -0.6184 H 0 0 0 0 0 0 -5.3604 -4.0477 0.3051 H 0 0 0 0 0 0 -3.9739 -3.0452 0.3159 H 0 0 0 0 0 0 2.3034 1.7755 0.2331 H 0 0 0 0 0 0 2.7060 -0.7013 0.3509 H 0 0 0 0 0 0 0.7828 -2.2227 0.3853 H 0 0 0 0 0 0 0.8670 3.6676 0.1292 H 0 0 0 0 0 0 -0.6136 3.3494 -0.7712 H 0 0 0 0 0 0 -0.6476 3.4279 0.9969 H 0 0 0 0 0 0 -5.5893 2.5013 0.7710 H 0 0 0 0 0 0 -3.9274 2.7991 0.4857 H 0 0 0 0 0 0 -5.9249 2.1751 -1.7523 H 0 0 0 0 0 0 -4.7679 4.8754 -0.9067 H 0 0 0 0 0 0 -5.8192 4.5876 -2.2856 H 0 0 0 0 0 0 -6.4323 4.3584 -0.6571 H 0 0 0 0 0 0 -3.0350 3.1512 -1.9381 H 0 0 0 0 0 0 -3.6195 1.5637 -2.4296 H 0 0 0 0 0 0 -4.1506 2.9958 -3.2870 H 0 0 0 0 0 0 -6.8884 0.4383 0.0905 N 0 3 0 0 0 0 -7.1079 1.4204 0.0154 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 23 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 19 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 13 18 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 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 2 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 55 2 0 0 0 24 55 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 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02410742 > 75.9362 > 8.61652e-05 > 1 > ZINC02410742-597 $$$$ ZINC02414778 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -0.1681 3.1434 0.0727 C 0 0 0 0 0 0 0.1153 1.6513 0.1588 C 0 0 0 0 0 0 1.3736 1.1666 0.1885 C 0 0 0 0 0 0 1.6294 -0.2498 0.2707 C 0 0 0 0 0 0 0.5887 -1.0948 0.3165 C 0 0 0 0 0 0 -0.7536 -0.6465 0.2875 N 0 0 0 0 0 0 -1.0403 0.7564 0.2096 C 0 0 0 0 0 0 -2.2722 1.1703 0.1876 N 0 0 0 0 0 0 -3.3278 0.2636 0.2343 C 0 0 0 0 0 0 -3.1242 -1.0627 0.2978 C 0 0 0 0 0 0 -1.7532 -1.5841 0.3329 C 0 0 0 0 0 0 -1.5369 -2.7967 0.3985 O 0 0 0 0 0 0 -4.2401 -1.9847 0.3154 C 0 0 0 0 0 0 -5.5090 -1.5247 0.2430 C 0 0 0 0 0 0 -5.7053 -0.0951 0.1635 C 0 0 0 0 0 0 -7.7185 -0.2824 0.0839 H 0 0 0 0 0 0 -4.6379 0.7703 0.1830 N 0 0 0 0 0 0 -4.8627 2.2425 0.1639 C 0 0 0 0 0 0 -5.0328 2.7719 -1.2685 C 0 0 0 0 0 0 -5.2481 4.2872 -1.3217 C 0 0 0 0 0 0 -5.4717 4.6265 -2.6751 O 0 0 0 0 0 0 -5.6511 6.0202 -2.8743 C 0 0 0 0 0 0 -6.6534 -2.4612 0.2421 C 0 0 0 0 0 0 -7.8269 -2.0905 0.2084 O 0 0 0 0 0 0 -6.3493 -3.7677 0.2783 N 0 0 0 0 0 0 -7.3389 -4.8377 0.2996 C 0 0 0 0 0 0 -6.6620 -6.2214 0.2913 C 0 0 0 0 0 0 -5.6953 -6.4103 1.4744 C 0 0 0 0 0 0 -7.7143 -7.3387 0.2695 C 0 0 0 0 0 0 0.7563 3.7204 0.0287 H 0 0 0 0 0 0 -0.7472 3.3750 -0.8221 H 0 0 0 0 0 0 -0.7293 3.4798 0.9452 H 0 0 0 0 0 0 2.2139 1.8460 0.1501 H 0 0 0 0 0 0 2.6447 -0.6245 0.2947 H 0 0 0 0 0 0 0.7388 -2.1655 0.3784 H 0 0 0 0 0 0 -4.0113 -3.0394 0.3814 H 0 0 0 0 0 0 -5.7333 2.4916 0.7694 H 0 0 0 0 0 0 -4.0435 2.7714 0.6515 H 0 0 0 0 0 0 -4.1487 2.5248 -1.8589 H 0 0 0 0 0 0 -5.8708 2.2767 -1.7600 H 0 0 0 0 0 0 -6.1086 4.5777 -0.7166 H 0 0 0 0 0 0 -4.3723 4.8119 -0.9350 H 0 0 0 0 0 0 -5.8214 6.2208 -3.9323 H 0 0 0 0 0 0 -6.5137 6.3926 -2.3199 H 0 0 0 0 0 0 -4.7680 6.5816 -2.5657 H 0 0 0 0 0 0 -5.3851 -4.0597 0.3029 H 0 0 0 0 0 0 -7.9688 -4.7300 1.1851 H 0 0 0 0 0 0 -7.9967 -4.7380 -0.5666 H 0 0 0 0 0 0 -6.0822 -6.3107 -0.6293 H 0 0 0 0 0 0 -6.2110 -6.2978 2.4290 H 0 0 0 0 0 0 -5.2512 -7.4066 1.4594 H 0 0 0 0 0 0 -4.8719 -5.6969 1.4540 H 0 0 0 0 0 0 -8.3758 -7.2438 -0.5925 H 0 0 0 0 0 0 -7.2462 -8.3222 0.2112 H 0 0 0 0 0 0 -8.3350 -7.3217 1.1663 H 0 0 0 0 0 0 -6.9590 0.4112 0.0730 N 0 3 0 0 0 0 -7.1891 1.3860 -0.0491 H 0 0 0 0 0 0 1 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 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 1 0 0 0 7 8 2 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 13 1 0 0 0 11 12 2 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 15 17 1 0 0 0 15 56 2 0 0 0 16 56 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 39 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 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 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 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC02414778 > 65.6049 > 8.74858e-05 > 1 > ZINC02414778-598 $$$$ ZINC02422353 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -4.8182 3.5890 -0.5738 C 0 0 0 0 0 0 -3.5525 3.3503 -1.4047 C 0 0 0 0 0 0 -2.5137 2.4993 -0.6622 C 0 0 0 0 0 0 -1.2467 2.2617 -1.5053 C 0 0 0 0 0 0 -0.2496 1.4318 -0.7922 N 0 0 0 0 0 0 -0.3038 0.0797 -0.9363 C 0 0 0 0 0 0 -1.2115 -0.4762 -1.5670 O 0 0 0 0 0 0 0.8260 -0.8243 -0.3846 C 0 0 2 0 0 0 0.2852 -1.5562 0.2171 H 0 0 0 0 0 0 1.6474 -0.0208 0.6380 C 0 0 0 0 0 0 2.4309 -0.6040 1.3851 O 0 0 0 0 0 0 1.5392 1.3073 0.6859 N 0 0 0 0 0 0 0.6759 2.0578 -0.0114 C 0 0 0 0 0 0 0.7327 3.2792 0.1148 O 0 0 0 0 0 0 1.6469 -1.6588 -1.3916 C 0 0 0 0 0 0 2.1299 -2.8705 -1.0545 C 0 0 0 0 0 0 2.9293 -3.7983 -1.9504 C 0 0 0 0 0 0 1.8419 -1.1504 -2.6752 N 0 0 0 0 0 0 2.2393 0.1073 -2.9592 C 0 0 0 0 0 0 3.4193 0.6215 -2.3822 C 0 0 0 0 0 0 3.8322 1.9355 -2.6683 C 0 0 0 0 0 0 3.0668 2.7380 -3.5342 C 0 0 0 0 0 0 1.8892 2.2298 -4.1149 C 0 0 0 0 0 0 1.4686 0.9074 -3.8355 C 0 0 0 0 0 0 0.2517 0.3453 -4.3101 N 0 0 0 0 0 0 -0.5832 0.7742 -5.2670 C 0 0 0 0 0 0 -0.3715 1.7334 -6.0034 O 0 0 0 0 0 0 -1.8614 -0.0336 -5.4381 C 0 0 0 0 0 0 -4.5883 4.1118 0.3551 H 0 0 0 0 0 0 -5.5366 4.1955 -1.1259 H 0 0 0 0 0 0 -5.3065 2.6481 -0.3179 H 0 0 0 0 0 0 -3.1131 4.3116 -1.6751 H 0 0 0 0 0 0 -3.8243 2.8622 -2.3419 H 0 0 0 0 0 0 -2.9612 1.5414 -0.3922 H 0 0 0 0 0 0 -2.2461 2.9934 0.2732 H 0 0 0 0 0 0 -0.8148 3.2209 -1.7985 H 0 0 0 0 0 0 -1.5236 1.8038 -2.4564 H 0 0 0 0 0 0 2.1586 1.7972 1.3107 H 0 0 0 0 0 0 1.9516 -3.2469 -0.0553 H 0 0 0 0 0 0 3.8917 -4.0154 -1.4865 H 0 0 0 0 0 0 2.3959 -4.7409 -2.0753 H 0 0 0 0 0 0 3.1218 -3.3856 -2.9395 H 0 0 0 0 0 0 2.2514 -1.8215 -3.3131 H 0 0 0 0 0 0 4.0124 0.0106 -1.7163 H 0 0 0 0 0 0 4.7352 2.3287 -2.2236 H 0 0 0 0 0 0 3.3774 3.7504 -3.7509 H 0 0 0 0 0 0 1.3151 2.8818 -4.7559 H 0 0 0 0 0 0 -0.0270 -0.4935 -3.8183 H 0 0 0 0 0 0 -2.3690 -0.1556 -4.4806 H 0 0 0 0 0 0 -2.5429 0.4733 -6.1218 H 0 0 0 0 0 0 -1.6375 -1.0189 -5.8462 H 0 0 0 0 0 0 1 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 13 1 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 8 15 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 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 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 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 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02422353 > 8_S_6_10_15_9 > -17.9649 > 6.6545e-05 > 1 > 8_S_6_10_15_9 > 8_S_6_10_15_9 > ZINC02422353-599 $$$$ ZINC02425100 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -2.0629 -13.9291 0.4154 C 0 0 0 0 0 0 -0.9876 -13.2976 -0.4812 C 0 0 0 0 0 0 -1.0802 -13.8088 -1.9266 C 0 0 0 0 0 0 -1.0362 -11.7769 -0.4235 C 0 0 0 0 0 0 0.0639 -11.0523 0.0797 C 0 0 0 0 0 0 0.0285 -9.6457 0.1360 C 0 0 0 0 0 0 -1.1109 -8.9393 -0.3187 C 0 0 0 0 0 0 -2.2136 -9.6686 -0.8116 C 0 0 0 0 0 0 -2.1765 -11.0749 -0.8673 C 0 0 0 0 0 0 -1.2346 -7.5229 -0.2807 N 0 0 0 0 0 0 -0.2857 -6.5825 -0.1362 C 0 0 0 0 0 0 0.9175 -6.8092 -0.0197 O 0 0 0 0 0 0 -0.7911 -5.1415 -0.1402 C 0 0 0 0 0 0 0.3439 -4.1036 -0.0170 C 0 0 0 0 0 0 -0.1578 -2.6610 -0.0538 C 0 0 0 0 0 0 -1.3615 -2.4369 -0.1556 O 0 0 0 0 0 0 0.7986 -1.7231 0.0325 N 0 0 0 0 0 0 0.6750 -0.3117 0.0264 C 0 0 0 0 0 0 -0.4857 0.3435 -0.0804 N 0 0 0 0 0 0 -0.3091 1.7194 -0.0594 N 0 0 0 0 0 0 0.9767 2.0778 0.0621 C 0 0 0 0 0 0 2.0933 0.7117 0.1618 S 0 0 0 0 0 0 1.3970 3.5290 0.1063 C 0 0 0 0 0 0 0.7488 4.2227 1.3197 C 0 0 0 0 0 0 2.9278 3.6723 0.2501 C 0 0 0 0 0 0 0.9849 4.2310 -1.2019 C 0 0 0 0 0 0 -3.0687 -13.6697 0.0848 H 0 0 0 0 0 0 -1.9854 -15.0165 0.4157 H 0 0 0 0 0 0 -1.9558 -13.5918 1.4470 H 0 0 0 0 0 0 -0.0187 -13.6134 -0.0911 H 0 0 0 0 0 0 -0.2833 -13.3865 -2.5397 H 0 0 0 0 0 0 -0.9855 -14.8941 -1.9665 H 0 0 0 0 0 0 -2.0305 -13.5428 -2.3897 H 0 0 0 0 0 0 0.9453 -11.5696 0.4296 H 0 0 0 0 0 0 0.8878 -9.1327 0.5401 H 0 0 0 0 0 0 -3.0994 -9.1571 -1.1585 H 0 0 0 0 0 0 -3.0292 -11.6138 -1.2532 H 0 0 0 0 0 0 -2.1665 -7.1676 -0.4217 H 0 0 0 0 0 0 -1.4959 -5.0176 0.6833 H 0 0 0 0 0 0 -1.3473 -4.9716 -1.0633 H 0 0 0 0 0 0 1.0590 -4.2431 -0.8291 H 0 0 0 0 0 0 0.8860 -4.2612 0.9165 H 0 0 0 0 0 0 1.7402 -2.0667 0.1136 H 0 0 0 0 0 0 1.0346 3.7377 2.2537 H 0 0 0 0 0 0 1.0390 5.2714 1.3869 H 0 0 0 0 0 0 -0.3401 4.1902 1.2585 H 0 0 0 0 0 0 3.4555 3.2139 -0.5872 H 0 0 0 0 0 0 3.2266 4.7206 0.2816 H 0 0 0 0 0 0 3.2911 3.2080 1.1678 H 0 0 0 0 0 0 -0.0963 4.1988 -1.3440 H 0 0 0 0 0 0 1.2819 5.2800 -1.2071 H 0 0 0 0 0 0 1.4395 3.7520 -2.0697 H 0 0 0 0 0 0 1 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 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 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 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 M END > ZINC02425100 > -39.3268 > 0.000103104 > 1 > ZINC02425100-600 $$$$ ZINC02430504 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.7320 6.3453 6.6348 C 0 0 0 0 0 0 -3.9320 5.4976 7.9030 C 0 0 0 0 0 0 -4.9770 6.1466 8.8251 C 0 0 0 0 0 0 -4.3065 4.0315 7.5849 C 0 0 0 0 0 0 -3.1478 3.2094 7.0295 C 0 0 0 0 0 0 -2.1923 2.5819 7.8730 C 0 0 0 0 0 0 -1.1154 1.8842 7.2800 C 0 0 0 0 0 0 -1.0269 1.8075 5.8739 C 0 0 0 0 0 0 -0.1405 1.2170 4.8787 C 0 0 0 0 0 0 -0.7020 1.5677 3.6300 C 0 0 0 0 0 0 -0.0762 1.1442 2.4643 C 0 0 0 0 0 0 1.0436 0.4148 2.5518 N 0 0 0 0 0 0 1.4923 0.1375 3.7769 C 0 0 0 0 0 0 0.9793 0.4894 4.9636 N 0 0 0 0 0 0 -0.5716 1.4528 1.2561 N 0 0 0 0 0 0 -0.0092 1.0653 -0.0279 C 0 0 0 0 0 0 -0.8375 1.5971 -1.2066 C 0 0 0 0 0 0 -0.2470 1.1897 -2.5628 C 0 0 0 0 0 0 -1.0539 1.7102 -3.5989 O 0 0 0 0 0 0 -1.8454 2.3174 3.7972 O 0 0 0 0 0 0 -2.0577 2.4729 5.1526 C 0 0 0 0 0 0 -3.1003 3.1681 5.6791 N 0 0 0 0 0 0 -0.0568 1.2166 8.1394 C 0 0 0 0 0 0 -0.0517 1.7072 9.6029 C 0 0 0 0 0 0 -1.3976 1.7714 10.0643 O 0 0 0 0 0 0 -2.2636 2.6803 9.3918 C 0 0 0 0 0 0 0.6230 0.6679 10.5118 C 0 0 0 0 0 0 0.6604 3.0666 9.7630 C 0 0 0 0 0 0 -3.4563 7.3707 6.8822 H 0 0 0 0 0 0 -2.9378 5.9396 6.0072 H 0 0 0 0 0 0 -4.6400 6.3804 6.0318 H 0 0 0 0 0 0 -2.9888 5.4931 8.4502 H 0 0 0 0 0 0 -5.0813 5.5929 9.7588 H 0 0 0 0 0 0 -4.6951 7.1680 9.0832 H 0 0 0 0 0 0 -5.9577 6.1840 8.3492 H 0 0 0 0 0 0 -5.1312 4.0121 6.8705 H 0 0 0 0 0 0 -4.7007 3.5376 8.4711 H 0 0 0 0 0 0 2.3964 -0.4511 3.8185 H 0 0 0 0 0 0 -1.4188 2.0026 1.2626 H 0 0 0 0 0 0 0.0500 -0.0235 -0.0696 H 0 0 0 0 0 0 1.0146 1.4378 -0.0883 H 0 0 0 0 0 0 -1.8607 1.2251 -1.1351 H 0 0 0 0 0 0 -0.8964 2.6853 -1.1538 H 0 0 0 0 0 0 0.7699 1.5711 -2.6682 H 0 0 0 0 0 0 -0.2008 0.1030 -2.6497 H 0 0 0 0 0 0 -0.6886 1.4567 -4.4342 H 0 0 0 0 0 0 -0.2664 0.1468 8.1072 H 0 0 0 0 0 0 0.9284 1.3471 7.6897 H 0 0 0 0 0 0 -3.2730 2.4582 9.7352 H 0 0 0 0 0 0 -2.0410 3.7009 9.7028 H 0 0 0 0 0 0 1.6641 0.5077 10.2299 H 0 0 0 0 0 0 0.6059 0.9867 11.5544 H 0 0 0 0 0 0 0.1133 -0.2947 10.4594 H 0 0 0 0 0 0 0.2428 3.8297 9.1062 H 0 0 0 0 0 0 0.5837 3.4323 10.7873 H 0 0 0 0 0 0 1.7204 2.9846 9.5209 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 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 22 2 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 21 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 20 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 15 16 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 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC02430504 > -78.288 > 0.000109597 > 1 > ZINC02430504-601 $$$$ ZINC02430544 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 -2.0399 10.2951 2.0917 C 0 0 0 0 0 0 -2.2698 9.0087 1.2873 C 0 0 0 0 0 0 -1.4048 8.9329 0.0197 C 0 0 0 0 0 0 -1.6484 7.6481 -0.7592 C 0 0 0 0 0 0 -2.6216 7.5571 -1.7890 C 0 0 0 0 0 0 -2.8315 6.3079 -2.4164 C 0 0 0 0 0 0 -2.0591 5.1942 -2.0237 C 0 0 0 0 0 0 -1.9300 3.7870 -2.3836 C 0 0 0 0 0 0 -0.9211 3.2660 -1.5378 C 0 0 0 0 0 0 -0.5735 1.9091 -1.6353 C 0 0 0 0 0 0 -1.2093 1.1714 -2.5626 N 0 0 0 0 0 0 -2.1401 1.7610 -3.3083 C 0 0 0 0 0 0 -2.5565 3.0293 -3.2884 N 0 0 0 0 0 0 0.3800 1.2872 -0.8879 N 0 0 0 0 0 0 0.5394 -0.1707 -0.8716 C 0 0 0 0 0 0 -0.6676 -0.8881 -0.2356 C 0 0 1 0 0 0 -1.5955 -0.6378 -0.7501 H 0 0 0 0 0 0 -0.5032 -2.4098 -0.2330 C 0 0 0 0 0 0 -0.7661 -0.4607 1.1017 O 0 0 0 0 0 0 1.3575 2.0226 -0.0818 C 0 0 0 0 0 0 0.9991 2.0675 1.4186 C 0 0 1 0 0 0 1.2294 1.1023 1.8733 H 0 0 0 0 0 0 1.7823 3.1573 2.1552 C 0 0 0 0 0 0 -0.3851 2.3169 1.5875 O 0 0 0 0 0 0 -0.4461 4.2621 -0.7082 O 0 0 0 0 0 0 -1.1203 5.4308 -0.9839 C 0 0 0 0 0 0 -0.8943 6.6081 -0.3407 N 0 0 0 0 0 0 -3.8797 6.1542 -3.5036 C 0 0 0 0 0 0 -4.9073 7.3056 -3.5333 C 0 0 0 0 0 0 -4.2081 8.5398 -3.4055 O 0 0 0 0 0 0 -3.4826 8.7457 -2.1972 C 0 0 0 0 0 0 -5.5844 7.3808 -4.9106 C 0 0 0 0 0 0 -5.9856 7.1583 -2.4396 C 0 0 0 0 0 0 -2.6654 10.3118 2.9846 H 0 0 0 0 0 0 -1.0014 10.3781 2.4141 H 0 0 0 0 0 0 -2.2803 11.1801 1.5017 H 0 0 0 0 0 0 -3.3231 8.9351 1.0150 H 0 0 0 0 0 0 -2.0565 8.1438 1.9175 H 0 0 0 0 0 0 -0.3507 8.9703 0.2994 H 0 0 0 0 0 0 -1.5644 9.8076 -0.6074 H 0 0 0 0 0 0 -2.6251 1.1248 -4.0332 H 0 0 0 0 0 0 0.6702 -0.5175 -1.8980 H 0 0 0 0 0 0 1.4509 -0.4538 -0.3441 H 0 0 0 0 0 0 0.3942 -2.7126 0.3072 H 0 0 0 0 0 0 -1.3569 -2.8932 0.2426 H 0 0 0 0 0 0 -0.4293 -2.7955 -1.2500 H 0 0 0 0 0 0 -0.7382 0.4977 1.0855 H 0 0 0 0 0 0 2.3398 1.5636 -0.1999 H 0 0 0 0 0 0 1.4930 3.0285 -0.4751 H 0 0 0 0 0 0 1.5553 3.1629 3.2214 H 0 0 0 0 0 0 2.8566 3.0034 2.0502 H 0 0 0 0 0 0 1.5499 4.1470 1.7579 H 0 0 0 0 0 0 -0.5595 2.4685 2.5055 H 0 0 0 0 0 0 -3.3380 6.1144 -4.4492 H 0 0 0 0 0 0 -4.3868 5.1937 -3.4022 H 0 0 0 0 0 0 -2.8567 9.6220 -2.3597 H 0 0 0 0 0 0 -4.1696 8.9913 -1.3869 H 0 0 0 0 0 0 -6.1318 6.4652 -5.1363 H 0 0 0 0 0 0 -6.2902 8.2106 -4.9574 H 0 0 0 0 0 0 -4.8522 7.5336 -5.7042 H 0 0 0 0 0 0 -5.5516 7.0621 -1.4443 H 0 0 0 0 0 0 -6.6542 8.0195 -2.4281 H 0 0 0 0 0 0 -6.5951 6.2699 -2.6074 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 3 39 1 0 0 0 3 40 1 0 0 0 4 27 2 0 0 0 4 5 1 0 0 0 5 31 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 28 1 0 0 0 7 26 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 25 1 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 41 1 0 0 0 14 15 1 0 0 0 14 20 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 16 18 1 0 0 0 16 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 32 1 0 0 0 29 33 1 0 0 0 30 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 33 61 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 M END > ZINC02430544 > 16_R_19_15_18_17 > 21_R_24_20_23_22 > -114.081 > 6.36464e-05 > 1 > 16_R_19_15_18_17 > 21_R_24_20_23_22 > 16_R_19_15_18_17 > 21_R_24_20_23_22 > ZINC02430544-602 $$$$ ZINC02430565 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.4037 -4.8126 4.2953 C 0 0 0 0 0 0 -1.4436 -3.7141 3.2394 C 0 0 0 0 0 0 -1.1690 -3.9868 1.9535 C 0 0 0 0 0 0 -1.1798 -2.9318 0.9733 C 0 0 0 0 0 0 -1.4166 -1.6525 1.3454 C 0 0 0 0 0 0 -1.7519 -1.3360 2.7478 C 0 0 0 0 0 0 -2.0234 -0.1884 3.1091 O 0 0 0 0 0 0 -1.7636 -2.3834 3.6368 N 0 0 0 0 0 0 -2.1144 -2.0876 5.0480 C 0 0 0 0 0 0 -3.6305 -1.8528 5.2800 C 0 0 0 0 0 0 -4.5100 -3.0474 4.8740 C 0 0 0 0 0 0 -3.9010 -1.4608 6.7402 C 0 0 0 0 0 0 -1.4062 -0.5126 0.3243 C 0 0 2 0 0 0 -2.3941 -0.0558 0.3922 H 0 0 0 0 0 0 -1.2879 -1.0530 -1.0897 C 0 0 0 0 0 0 -1.0653 -2.3612 -1.3415 C 0 0 0 0 0 0 -0.9403 -3.2848 -0.3342 O 0 0 0 0 0 0 -0.9363 -2.9373 -2.5910 N 0 0 0 0 0 0 -1.4480 -0.1066 -2.1499 C 0 0 0 0 0 0 -1.5795 0.6070 -3.0544 N 0 0 0 0 0 0 -0.3433 0.5580 0.5864 C 0 0 0 0 0 0 0.9533 0.1758 0.9947 C 0 0 0 0 0 0 1.9455 1.1432 1.2334 C 0 0 0 0 0 0 1.6569 2.5168 1.0590 C 0 0 0 0 0 0 0.3672 2.8919 0.6356 C 0 0 0 0 0 0 -0.6412 1.9270 0.3886 C 0 0 0 0 0 0 -1.9095 2.2476 -0.0485 O 0 0 0 0 0 0 -2.1669 3.5854 -0.4480 C 0 0 0 0 0 0 2.5638 3.5327 1.2710 O 0 0 0 0 0 0 3.8677 3.1859 1.7132 C 0 0 0 0 0 0 -2.3342 -4.8724 4.8569 H 0 0 0 0 0 0 -1.2517 -5.7895 3.8350 H 0 0 0 0 0 0 -0.5780 -4.6517 4.9893 H 0 0 0 0 0 0 -0.9202 -4.9923 1.6445 H 0 0 0 0 0 0 -1.7520 -2.8400 5.7437 H 0 0 0 0 0 0 -1.5702 -1.1923 5.3566 H 0 0 0 0 0 0 -3.9411 -1.0052 4.6672 H 0 0 0 0 0 0 -4.3133 -3.9197 5.4968 H 0 0 0 0 0 0 -5.5675 -2.8044 4.9823 H 0 0 0 0 0 0 -4.3529 -3.3317 3.8334 H 0 0 0 0 0 0 -3.3356 -0.5709 7.0195 H 0 0 0 0 0 0 -4.9564 -1.2370 6.8994 H 0 0 0 0 0 0 -3.6235 -2.2607 7.4274 H 0 0 0 0 0 0 -0.7577 -3.9265 -2.6955 H 0 0 0 0 0 0 -0.9836 -2.4072 -3.4523 H 0 0 0 0 0 0 1.1978 -0.8678 1.1268 H 0 0 0 0 0 0 2.9202 0.8046 1.5486 H 0 0 0 0 0 0 0.1767 3.9456 0.5064 H 0 0 0 0 0 0 -2.1042 4.2720 0.3971 H 0 0 0 0 0 0 -1.4790 3.9079 -1.2309 H 0 0 0 0 0 0 -3.1773 3.6509 -0.8512 H 0 0 0 0 0 0 4.4565 4.0939 1.8433 H 0 0 0 0 0 0 3.8390 2.6712 2.6745 H 0 0 0 0 0 0 4.3830 2.5611 0.9825 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 10 12 1 0 0 0 10 37 1 0 0 0 11 38 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 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 44 1 0 0 0 18 45 1 0 0 0 19 20 3 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 29 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02430565 > 13_S_5_15_21_14 > 60.331 > 7.16578e-05 > 1 > 13_S_5_15_21_14 > 13_S_5_15_21_14 > ZINC02430565-603 $$$$ ZINC02430567 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.4943 -0.5716 -0.3155 C 0 0 0 0 0 0 -0.1394 0.1296 -0.2849 C 0 0 0 0 0 0 -0.0484 1.4583 -0.4560 C 0 0 0 0 0 0 1.2336 2.1096 -0.3793 C 0 0 0 0 0 0 2.3464 1.4000 -0.0799 C 0 0 0 0 0 0 2.2729 -0.0655 0.0835 C 0 0 0 0 0 0 3.2782 -0.7448 0.3038 O 0 0 0 0 0 0 1.0326 -0.6437 -0.0438 N 0 0 0 0 0 0 0.9167 -2.1154 0.0923 C 0 0 0 0 0 0 0.9560 -2.8756 -1.2600 C 0 0 0 0 0 0 2.2937 -2.7299 -2.0055 C 0 0 0 0 0 0 0.6294 -4.3615 -1.0471 C 0 0 0 0 0 0 3.7142 2.0770 0.0332 C 0 0 1 0 0 0 4.3467 1.5728 -0.6983 H 0 0 0 0 0 0 3.6384 3.5287 -0.4052 C 0 0 0 0 0 0 2.4642 4.1302 -0.6947 C 0 0 0 0 0 0 1.2672 3.4636 -0.6183 O 0 0 0 0 0 0 2.3008 5.4437 -1.0919 N 0 0 0 0 0 0 4.8815 4.2264 -0.5199 C 0 0 0 0 0 0 5.8547 4.8447 -0.6438 N 0 0 0 0 0 0 4.3620 1.9612 1.4158 C 0 0 0 0 0 0 3.5740 2.1208 2.5766 C 0 0 0 0 0 0 4.1511 2.0252 3.8552 C 0 0 0 0 0 0 5.5362 1.7744 3.9940 C 0 0 0 0 0 0 6.3209 1.6325 2.8332 C 0 0 0 0 0 0 5.7524 1.7295 1.5385 C 0 0 0 0 0 0 6.4864 1.6197 0.3758 O 0 0 0 0 0 0 7.9025 1.5906 0.4724 C 0 0 0 0 0 0 6.1866 1.6629 5.2040 O 0 0 0 0 0 0 5.4185 1.7857 6.3918 C 0 0 0 0 0 0 -2.2705 0.1048 -0.6754 H 0 0 0 0 0 0 -1.5079 -1.4368 -0.9752 H 0 0 0 0 0 0 -1.7832 -0.8891 0.6869 H 0 0 0 0 0 0 -0.9341 2.0534 -0.6290 H 0 0 0 0 0 0 1.6987 -2.5121 0.7428 H 0 0 0 0 0 0 0.0088 -2.3687 0.6372 H 0 0 0 0 0 0 0.1863 -2.4703 -1.9160 H 0 0 0 0 0 0 2.4834 -1.6971 -2.2969 H 0 0 0 0 0 0 3.1308 -3.0594 -1.3883 H 0 0 0 0 0 0 2.3035 -3.3235 -2.9200 H 0 0 0 0 0 0 -0.3465 -4.4891 -0.5773 H 0 0 0 0 0 0 0.6065 -4.9013 -1.9944 H 0 0 0 0 0 0 1.3712 -4.8437 -0.4092 H 0 0 0 0 0 0 1.3832 5.8238 -1.2793 H 0 0 0 0 0 0 3.0718 6.0930 -1.1877 H 0 0 0 0 0 0 2.5158 2.3203 2.4939 H 0 0 0 0 0 0 3.5091 2.1493 4.7134 H 0 0 0 0 0 0 7.3745 1.4466 2.9690 H 0 0 0 0 0 0 8.3302 1.5954 -0.5300 H 0 0 0 0 0 0 8.2851 2.4670 0.9975 H 0 0 0 0 0 0 8.2484 0.6860 0.9739 H 0 0 0 0 0 0 6.0712 1.6638 7.2561 H 0 0 0 0 0 0 4.9541 2.7699 6.4659 H 0 0 0 0 0 0 4.6480 1.0157 6.4496 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 10 12 1 0 0 0 10 37 1 0 0 0 11 38 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 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 44 1 0 0 0 18 45 1 0 0 0 19 20 3 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 29 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02430567 > 13_R_5_15_21_14 > 60.3948 > 0.000118547 > 1 > 13_R_5_15_21_14 > 13_R_5_15_21_14 > ZINC02430567-604 $$$$ ZINC02431556 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 1.4959 -3.5110 3.3308 C 0 0 0 0 0 0 2.9751 -3.3492 2.9395 C 0 0 0 0 0 0 3.7655 -4.6222 3.2841 C 0 0 0 0 0 0 3.1574 -2.9666 1.4524 C 0 0 0 0 0 0 2.7634 -1.5263 1.1372 C 0 0 0 0 0 0 3.6528 -0.4320 1.3266 C 0 0 0 0 0 0 3.1728 0.8800 1.0624 C 0 0 0 0 0 0 1.8510 1.0570 0.6021 C 0 0 0 0 0 0 0.9830 2.1607 0.2052 C 0 0 0 0 0 0 -0.2520 1.5681 -0.1522 C 0 0 0 0 0 0 -1.3109 2.3842 -0.5765 C 0 0 0 0 0 0 -1.0896 3.7096 -0.6406 N 0 0 0 0 0 0 0.1110 4.1623 -0.2884 C 0 0 0 0 0 0 1.1768 3.4820 0.1383 N 0 0 0 0 0 0 -2.5376 1.9372 -0.9552 N 0 0 0 0 0 0 -3.7002 2.8236 -1.0603 C 0 0 0 0 0 0 -4.0843 3.4782 0.2851 C 0 0 1 0 0 0 -3.2579 4.0624 0.6901 H 0 0 0 0 0 0 -5.2987 4.3989 0.1361 C 0 0 0 0 0 0 -4.4187 2.4662 1.2134 O 0 0 0 0 0 0 -2.7727 0.5598 -1.4001 C 0 0 0 0 0 0 -3.6245 -0.2612 -0.4131 C 0 0 1 0 0 0 -4.6651 0.0616 -0.4705 H 0 0 0 0 0 0 -3.5481 -1.7648 -0.6879 C 0 0 0 0 0 0 -3.1828 -0.0245 0.9012 O 0 0 0 0 0 0 -0.1784 0.1999 0.0076 O 0 0 0 0 0 0 1.0824 -0.1282 0.4564 C 0 0 0 0 0 0 1.4925 -1.3989 0.7031 N 0 0 0 0 0 0 4.0491 2.1097 1.2547 C 0 0 0 0 0 0 5.2699 1.8539 2.1446 C 0 0 0 0 0 0 5.9908 0.5755 1.7165 C 0 0 0 0 0 0 5.0780 -0.6530 1.8388 C 0 0 0 0 0 0 1.3889 -3.7652 4.3855 H 0 0 0 0 0 0 0.9383 -2.5886 3.1628 H 0 0 0 0 0 0 1.0123 -4.2950 2.7473 H 0 0 0 0 0 0 3.3914 -2.5447 3.5464 H 0 0 0 0 0 0 4.8283 -4.4983 3.0741 H 0 0 0 0 0 0 3.6697 -4.8711 4.3415 H 0 0 0 0 0 0 3.4095 -5.4776 2.7087 H 0 0 0 0 0 0 2.5664 -3.6403 0.8297 H 0 0 0 0 0 0 4.1840 -3.1373 1.1359 H 0 0 0 0 0 0 0.2396 5.2322 -0.3536 H 0 0 0 0 0 0 -3.4716 3.6011 -1.7911 H 0 0 0 0 0 0 -4.5579 2.2819 -1.4604 H 0 0 0 0 0 0 -6.1698 3.8534 -0.2290 H 0 0 0 0 0 0 -5.5675 4.8637 1.0849 H 0 0 0 0 0 0 -5.0905 5.2013 -0.5726 H 0 0 0 0 0 0 -4.5954 2.8709 2.0510 H 0 0 0 0 0 0 -3.2743 0.5840 -2.3681 H 0 0 0 0 0 0 -1.8328 0.0497 -1.6022 H 0 0 0 0 0 0 -2.5245 -2.1296 -0.5910 H 0 0 0 0 0 0 -4.1653 -2.3223 0.0170 H 0 0 0 0 0 0 -3.8952 -2.0002 -1.6938 H 0 0 0 0 0 0 -3.4182 0.8869 1.0786 H 0 0 0 0 0 0 4.3717 2.4449 0.2684 H 0 0 0 0 0 0 3.4541 2.9208 1.6766 H 0 0 0 0 0 0 5.9442 2.7098 2.1104 H 0 0 0 0 0 0 4.9467 1.7508 3.1814 H 0 0 0 0 0 0 6.3116 0.6842 0.6794 H 0 0 0 0 0 0 6.8980 0.4273 2.3036 H 0 0 0 0 0 0 5.0140 -0.9476 2.8867 H 0 0 0 0 0 0 5.5519 -1.4771 1.3073 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 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 28 2 0 0 0 5 6 1 0 0 0 6 32 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 27 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 26 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 M END > ZINC02431556 > 17_R_20_16_19_18 > 22_R_25_21_24_23 > -105.049 > 8.22148e-05 > 1 > 17_R_20_16_19_18 > 22_R_25_21_24_23 > 17_R_20_16_19_18 > 22_R_25_21_24_23 > ZINC02431556-605 $$$$ ZINC02433920 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.8039 -0.5611 1.5900 C 0 0 0 0 0 0 -1.4560 0.8378 2.0903 C 0 0 0 0 0 0 -1.9813 1.3105 3.2325 C 0 0 0 0 0 0 -1.6839 2.6526 3.6618 C 0 0 0 0 0 0 -0.9201 3.4634 2.8937 C 0 0 0 0 0 0 -0.2937 2.9488 1.6607 C 0 0 0 0 0 0 0.4774 3.6410 0.9905 O 0 0 0 0 0 0 -0.5830 1.6517 1.3118 N 0 0 0 0 0 0 0.0276 1.0938 0.0817 C 0 0 0 0 0 0 1.3374 0.2999 0.3332 C 0 0 0 0 0 0 1.7883 -0.4070 -0.9539 C 0 0 0 0 0 0 2.4815 1.1645 0.8897 C 0 0 0 0 0 0 -0.6347 4.9071 3.3035 C 0 0 2 0 0 0 0.4486 5.0395 3.2960 H 0 0 0 0 0 0 -1.0801 5.1555 4.7340 C 0 0 0 0 0 0 -1.8241 4.2598 5.4189 C 0 0 0 0 0 0 -2.2072 3.0632 4.8662 O 0 0 0 0 0 0 -2.2871 4.4063 6.7125 N 0 0 0 0 0 0 -0.6480 6.3825 5.3243 C 0 0 0 0 0 0 -0.2973 7.3552 5.8467 N 0 0 0 0 0 0 -1.2618 5.9169 2.3462 C 0 0 0 0 0 0 -2.6606 6.0793 2.2976 C 0 0 0 0 0 0 -3.2351 7.0097 1.4137 C 0 0 0 0 0 0 -2.4198 7.7893 0.5560 C 0 0 0 0 0 0 -1.0160 7.6226 0.5918 C 0 0 0 0 0 0 -0.4469 6.6879 1.4929 C 0 0 0 0 0 0 -0.2709 8.3984 -0.2724 O 0 0 0 0 0 0 1.1314 8.1874 -0.3309 C 0 0 0 0 0 0 -2.9190 8.7164 -0.3359 O 0 0 0 0 0 0 -4.3212 8.9294 -0.3781 C 0 0 0 0 0 0 -0.9256 -1.1486 1.3306 H 0 0 0 0 0 0 -2.3377 -1.1234 2.3569 H 0 0 0 0 0 0 -2.4580 -0.5038 0.7193 H 0 0 0 0 0 0 -2.6527 0.7028 3.8229 H 0 0 0 0 0 0 0.2263 1.8813 -0.6479 H 0 0 0 0 0 0 -0.6942 0.4676 -0.4402 H 0 0 0 0 0 0 1.1442 -0.4765 1.0726 H 0 0 0 0 0 0 2.0182 0.3111 -1.7421 H 0 0 0 0 0 0 2.6819 -1.0084 -0.7831 H 0 0 0 0 0 0 1.0140 -1.0766 -1.3300 H 0 0 0 0 0 0 2.2425 1.5652 1.8745 H 0 0 0 0 0 0 3.3983 0.5843 0.9983 H 0 0 0 0 0 0 2.6993 2.0070 0.2318 H 0 0 0 0 0 0 -2.8463 3.6879 7.1520 H 0 0 0 0 0 0 -2.1120 5.2290 7.2762 H 0 0 0 0 0 0 -3.3018 5.4904 2.9382 H 0 0 0 0 0 0 -4.3093 7.1050 1.4103 H 0 0 0 0 0 0 0.6205 6.5369 1.5344 H 0 0 0 0 0 0 1.5611 8.8409 -1.0898 H 0 0 0 0 0 0 1.6099 8.4276 0.6194 H 0 0 0 0 0 0 1.3695 7.1594 -0.6081 H 0 0 0 0 0 0 -4.8530 8.0241 -0.6735 H 0 0 0 0 0 0 -4.7009 9.2771 0.5836 H 0 0 0 0 0 0 -4.5446 9.6983 -1.1175 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 10 12 1 0 0 0 10 37 1 0 0 0 11 38 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 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 44 1 0 0 0 18 45 1 0 0 0 19 20 3 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02433920 > 13_S_5_15_21_14 > 63.4792 > 6.37641e-05 > 1 > 13_S_5_15_21_14 > 13_S_5_15_21_14 > ZINC02433920-606 $$$$ ZINC02433921 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -9.3368 1.9731 -2.4724 C 0 0 0 0 0 0 -8.5230 1.3623 -1.3354 C 0 0 0 0 0 0 -8.2703 0.0436 -1.3011 C 0 0 0 0 0 0 -7.4554 -0.5074 -0.2492 C 0 0 0 0 0 0 -6.8953 0.3030 0.6784 C 0 0 0 0 0 0 -7.1996 1.7468 0.6877 C 0 0 0 0 0 0 -6.7726 2.4913 1.5745 O 0 0 0 0 0 0 -8.0082 2.2177 -0.3185 N 0 0 0 0 0 0 -8.3415 3.6618 -0.3451 C 0 0 0 0 0 0 -9.6894 4.0097 0.3412 C 0 0 0 0 0 0 -9.7050 3.7096 1.8498 C 0 0 0 0 0 0 -10.0505 5.4819 0.0923 C 0 0 0 0 0 0 -5.9854 -0.2530 1.7722 C 0 0 1 0 0 0 -6.3833 0.0861 2.7303 H 0 0 0 0 0 0 -6.0496 -1.7701 1.8021 C 0 0 0 0 0 0 -6.6606 -2.4809 0.8295 C 0 0 0 0 0 0 -7.2751 -1.8713 -0.2359 O 0 0 0 0 0 0 -6.7543 -3.8580 0.7646 N 0 0 0 0 0 0 -5.4457 -2.4040 2.9309 C 0 0 0 0 0 0 -4.9891 -2.9543 3.8423 N 0 0 0 0 0 0 -4.5464 0.2367 1.6346 C 0 0 0 0 0 0 -3.7406 -0.2099 0.5684 C 0 0 0 0 0 0 -2.4157 0.2442 0.4440 C 0 0 0 0 0 0 -1.8755 1.1602 1.3805 C 0 0 0 0 0 0 -2.6829 1.6211 2.4460 C 0 0 0 0 0 0 -4.0145 1.1501 2.5669 C 0 0 0 0 0 0 -2.1106 2.5208 3.3218 O 0 0 0 0 0 0 -2.9222 3.0766 4.3450 C 0 0 0 0 0 0 -0.5860 1.6471 1.3144 O 0 0 0 0 0 0 0.2607 1.1840 0.2742 C 0 0 0 0 0 0 -9.8014 1.1929 -3.0766 H 0 0 0 0 0 0 -10.1433 2.6127 -2.1198 H 0 0 0 0 0 0 -8.6928 2.5523 -3.1349 H 0 0 0 0 0 0 -8.6484 -0.6099 -2.0747 H 0 0 0 0 0 0 -7.5478 4.2547 0.1139 H 0 0 0 0 0 0 -8.3406 4.0242 -1.3718 H 0 0 0 0 0 0 -10.4797 3.4075 -0.1055 H 0 0 0 0 0 0 -8.8993 4.2321 2.3674 H 0 0 0 0 0 0 -10.6461 4.0201 2.3046 H 0 0 0 0 0 0 -9.5932 2.6444 2.0507 H 0 0 0 0 0 0 -10.1091 5.7003 -0.9746 H 0 0 0 0 0 0 -11.0187 5.7312 0.5279 H 0 0 0 0 0 0 -9.3088 6.1522 0.5284 H 0 0 0 0 0 0 -7.2254 -4.3142 -0.0047 H 0 0 0 0 0 0 -6.3515 -4.4762 1.4581 H 0 0 0 0 0 0 -4.1343 -0.9034 -0.1611 H 0 0 0 0 0 0 -1.8322 -0.1246 -0.3847 H 0 0 0 0 0 0 -4.6531 1.4920 3.3665 H 0 0 0 0 0 0 -3.7823 3.6044 3.9302 H 0 0 0 0 0 0 -3.2670 2.3100 5.0400 H 0 0 0 0 0 0 -2.3369 3.7978 4.9149 H 0 0 0 0 0 0 0.4031 0.1038 0.3269 H 0 0 0 0 0 0 1.2406 1.6503 0.3756 H 0 0 0 0 0 0 -0.1314 1.4519 -0.7077 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 10 12 1 0 0 0 10 37 1 0 0 0 11 38 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 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 44 1 0 0 0 18 45 1 0 0 0 19 20 3 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02433921 > 13_R_5_15_21_14 > 63.4792 > 8.04831e-05 > 1 > 13_R_5_15_21_14 > 13_R_5_15_21_14 > ZINC02433921-607 $$$$ ZINC02433926 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.4770 4.8334 -2.7151 C 0 0 0 0 0 0 -5.3076 4.2800 -1.2957 C 0 0 0 0 0 0 -5.0203 2.7719 -1.2855 C 0 0 0 0 0 0 -4.8431 2.2175 0.1387 C 0 0 0 0 0 0 -4.6169 0.7456 0.1362 N 0 0 0 0 0 0 -5.6849 -0.1186 0.1131 C 0 0 0 0 0 0 -7.6995 -0.3004 0.0312 H 0 0 0 0 0 0 -5.4892 -1.5493 0.1695 C 0 0 0 0 0 0 -4.2198 -2.0111 0.2198 C 0 0 0 0 0 0 -3.1035 -1.0894 0.2091 C 0 0 0 0 0 0 -3.3068 0.2379 0.1696 C 0 0 0 0 0 0 -2.2510 1.1448 0.1318 N 0 0 0 0 0 0 -1.0193 0.7304 0.1412 C 0 0 0 0 0 0 0.1364 1.6256 0.1010 C 0 0 0 0 0 0 1.3946 1.1401 0.1157 C 0 0 0 0 0 0 1.6503 -0.2777 0.1711 C 0 0 0 0 0 0 0.6095 -1.1230 0.2069 C 0 0 0 0 0 0 -0.7327 -0.6738 0.1928 N 0 0 0 0 0 0 -1.7326 -1.6118 0.2266 C 0 0 0 0 0 0 -1.5164 -2.8255 0.2679 O 0 0 0 0 0 0 -0.1468 3.1191 0.0434 C 0 0 0 0 0 0 -6.6343 -2.4848 0.1613 C 0 0 0 0 0 0 -7.8058 -2.1148 0.0824 O 0 0 0 0 0 0 -6.3331 -3.7896 0.2470 N 0 0 0 0 0 0 -7.3225 -4.8601 0.2365 C 0 0 0 0 0 0 -6.6523 -6.2380 0.3950 C 0 0 0 0 0 0 -7.7074 -7.3526 0.4262 C 0 0 0 0 0 0 -5.6061 -6.5127 -0.7004 C 0 0 0 0 0 0 -5.6754 5.9060 -2.6930 H 0 0 0 0 0 0 -4.5774 4.6811 -3.3130 H 0 0 0 0 0 0 -6.3092 4.3578 -3.2354 H 0 0 0 0 0 0 -6.2093 4.4956 -0.7205 H 0 0 0 0 0 0 -4.4943 4.8151 -0.8021 H 0 0 0 0 0 0 -4.1116 2.5810 -1.8598 H 0 0 0 0 0 0 -5.8218 2.2447 -1.8044 H 0 0 0 0 0 0 -5.7110 2.4550 0.7527 H 0 0 0 0 0 0 -4.0234 2.7397 0.6329 H 0 0 0 0 0 0 -3.9910 -3.0672 0.2590 H 0 0 0 0 0 0 2.2350 1.8199 0.0858 H 0 0 0 0 0 0 2.6655 -0.6530 0.1834 H 0 0 0 0 0 0 0.7595 -2.1946 0.2491 H 0 0 0 0 0 0 0.7775 3.6968 0.0062 H 0 0 0 0 0 0 -0.7299 3.3673 -0.8443 H 0 0 0 0 0 0 -0.7044 3.4396 0.9242 H 0 0 0 0 0 0 -5.3706 -4.0809 0.3118 H 0 0 0 0 0 0 -8.0387 -4.6972 1.0448 H 0 0 0 0 0 0 -7.8887 -4.8199 -0.6964 H 0 0 0 0 0 0 -6.1386 -6.2574 1.3579 H 0 0 0 0 0 0 -8.2639 -7.4035 -0.5105 H 0 0 0 0 0 0 -7.2477 -8.3281 0.5901 H 0 0 0 0 0 0 -8.4272 -7.1951 1.2305 H 0 0 0 0 0 0 -4.7838 -5.7982 -0.6758 H 0 0 0 0 0 0 -5.1674 -7.5042 -0.5803 H 0 0 0 0 0 0 -6.0536 -6.4726 -1.6944 H 0 0 0 0 0 0 -6.9383 0.3910 0.0403 N 0 3 0 0 0 0 -7.1639 1.3711 -0.0453 H 0 0 0 0 0 0 1 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 11 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 55 2 0 0 0 7 55 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 19 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 2 0 0 0 14 21 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 21 42 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 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 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC02433926 > 70.3679 > 5.52235e-05 > 1 > ZINC02433926-608 $$$$ ZINC02438087 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -2.4881 -2.2847 9.6855 C 0 0 0 0 0 0 -1.3843 -1.7838 8.7612 C 0 0 0 0 0 0 -0.9391 -0.5196 8.8449 C 0 0 0 0 0 0 0.0813 -0.0521 7.9427 C 0 0 0 0 0 0 0.5655 -0.8650 6.9754 C 0 0 0 0 0 0 0.1147 -2.2679 6.8877 C 0 0 0 0 0 0 0.5759 -3.0475 6.0507 O 0 0 0 0 0 0 -0.8364 -2.6737 7.7922 N 0 0 0 0 0 0 -1.2944 -4.0835 7.7266 C 0 0 0 0 0 0 -0.2792 -5.0997 8.3135 C 0 0 0 0 0 0 0.0689 -4.8432 9.7894 C 0 0 0 0 0 0 -0.7819 -6.5386 8.1244 C 0 0 0 0 0 0 1.6260 -0.3785 5.9852 C 0 0 2 0 0 0 2.4675 -1.0618 6.1052 H 0 0 0 0 0 0 2.1398 0.9963 6.3736 C 0 0 0 0 0 0 1.5843 1.7132 7.3746 C 0 0 0 0 0 0 0.5260 1.2388 8.1084 O 0 0 0 0 0 0 1.9791 2.9710 7.7888 N 0 0 0 0 0 0 3.2626 1.4875 5.6366 C 0 0 0 0 0 0 4.1775 1.9328 5.0805 N 0 0 0 0 0 0 1.1730 -0.3942 4.5224 C 0 0 0 0 0 0 -0.1293 0.0348 4.1884 C 0 0 0 0 0 0 -0.5772 0.0353 2.8465 C 0 0 0 0 0 0 0.2983 -0.3912 1.8247 C 0 0 0 0 0 0 1.6120 -0.8035 2.1596 C 0 0 0 0 0 0 2.0616 -0.8012 3.5023 C 0 0 0 0 0 0 3.3358 -1.1714 3.8786 O 0 0 0 0 0 0 4.3259 -1.3121 2.8709 C 0 0 0 0 0 0 -0.1939 -0.3724 0.5349 O 0 0 0 0 0 0 0.6460 -0.8121 -0.5211 C 0 0 0 0 0 0 -1.8410 0.4362 2.4641 O 0 0 0 0 0 0 -2.7569 0.8439 3.4687 C 0 0 0 0 0 0 -2.1946 -3.1861 10.2202 H 0 0 0 0 0 0 -2.7320 -1.5371 10.4411 H 0 0 0 0 0 0 -3.4012 -2.4847 9.1238 H 0 0 0 0 0 0 -1.3528 0.1630 9.5740 H 0 0 0 0 0 0 -2.2684 -4.2366 8.1841 H 0 0 0 0 0 0 -1.4776 -4.3366 6.6800 H 0 0 0 0 0 0 0.6501 -5.0175 7.7477 H 0 0 0 0 0 0 0.8420 -5.5326 10.1306 H 0 0 0 0 0 0 0.4493 -3.8338 9.9471 H 0 0 0 0 0 0 -0.7973 -4.9836 10.4356 H 0 0 0 0 0 0 -0.9655 -6.7557 7.0714 H 0 0 0 0 0 0 -0.0487 -7.2628 8.4813 H 0 0 0 0 0 0 -1.7118 -6.7122 8.6670 H 0 0 0 0 0 0 1.4998 3.4494 8.5392 H 0 0 0 0 0 0 2.7302 3.4887 7.3495 H 0 0 0 0 0 0 -0.7774 0.3660 4.9836 H 0 0 0 0 0 0 2.2808 -1.1261 1.3806 H 0 0 0 0 0 0 5.2954 -1.4736 3.3418 H 0 0 0 0 0 0 4.1232 -2.1721 2.2317 H 0 0 0 0 0 0 4.4040 -0.4127 2.2581 H 0 0 0 0 0 0 0.9436 -1.8529 -0.3873 H 0 0 0 0 0 0 1.5357 -0.1873 -0.6093 H 0 0 0 0 0 0 0.1021 -0.7442 -1.4632 H 0 0 0 0 0 0 -2.9535 0.0400 4.1794 H 0 0 0 0 0 0 -2.3957 1.7227 4.0043 H 0 0 0 0 0 0 -3.7053 1.1098 3.0021 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 17 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 13 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 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 21 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 46 1 0 0 0 18 47 1 0 0 0 19 20 3 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02438087 > 13_S_5_15_21_14 > 63.8103 > 4.94258e-05 > 1 > 13_S_5_15_21_14 > 13_S_5_15_21_14 > ZINC02438087-609 $$$$ ZINC02447912 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.0221 7.2766 0.1406 C 0 0 0 0 0 0 -6.3388 5.7787 0.1186 C 0 0 0 0 0 0 -5.1258 5.0462 0.1215 O 0 0 0 0 0 0 -5.1657 3.6999 0.1039 C 0 0 0 0 0 0 -6.2130 3.0510 0.0850 O 0 0 0 0 0 0 -3.8100 3.0759 0.1096 C 0 0 0 0 0 0 -3.6952 1.6683 0.0928 C 0 0 0 0 0 0 -2.4295 1.0504 0.0975 C 0 0 0 0 0 0 -1.2510 1.8231 0.1190 C 0 0 0 0 0 0 -1.3607 3.2330 0.1362 C 0 0 0 0 0 0 -2.6269 3.8518 0.1314 C 0 0 0 0 0 0 -0.0705 1.1687 0.1224 N 0 0 0 0 0 0 1.2254 1.6873 0.1382 C 0 0 0 0 0 0 2.3972 1.0001 0.1463 C 0 0 0 0 0 0 3.6673 1.7380 0.1613 C 0 0 0 0 0 0 3.7628 2.9652 0.1706 O 0 0 0 0 0 0 4.7861 1.0087 0.1618 N 0 0 0 0 0 0 4.8806 -0.3243 0.1577 C 0 0 0 0 0 0 5.9979 -0.8370 0.1493 O 0 0 0 0 0 0 3.7232 -1.0413 0.1602 N 0 0 0 0 0 0 2.4793 -0.4765 0.1388 C 0 0 0 0 0 0 1.4657 -1.1889 0.1104 O 0 0 0 0 0 0 3.8296 -2.5202 0.1701 C 0 0 0 0 0 0 3.8449 -3.1058 -1.2571 C 0 0 0 0 0 0 3.9142 -4.6223 -1.2631 C 0 0 0 0 0 0 2.8426 -5.3813 -1.5629 C 0 0 0 0 0 0 2.8616 -6.8986 -1.6223 C 0 0 0 0 0 0 4.2912 -7.4639 -1.6653 C 0 0 0 0 0 0 5.1993 -6.7451 -0.6599 C 0 0 0 0 0 0 5.2744 -5.2350 -0.9496 C 0 0 0 0 0 0 -5.4539 7.5440 1.0318 H 0 0 0 0 0 0 -5.4363 7.5662 -0.7320 H 0 0 0 0 0 0 -6.9388 7.8664 0.1389 H 0 0 0 0 0 0 -6.9200 5.5296 -0.7705 H 0 0 0 0 0 0 -6.9375 5.5074 0.9894 H 0 0 0 0 0 0 -4.5837 1.0524 0.0761 H 0 0 0 0 0 0 -2.3749 -0.0286 0.0843 H 0 0 0 0 0 0 -0.4908 3.8695 0.1535 H 0 0 0 0 0 0 -2.6744 4.9310 0.1449 H 0 0 0 0 0 0 -0.1344 0.1530 0.1121 H 0 0 0 0 0 0 1.2613 2.7658 0.1434 H 0 0 0 0 0 0 5.6552 1.5177 0.1647 H 0 0 0 0 0 0 4.7175 -2.8419 0.7165 H 0 0 0 0 0 0 3.0103 -2.9679 0.7361 H 0 0 0 0 0 0 2.9468 -2.7914 -1.7911 H 0 0 0 0 0 0 4.6916 -2.7178 -1.8253 H 0 0 0 0 0 0 1.8918 -4.9099 -1.7677 H 0 0 0 0 0 0 2.3045 -7.2316 -2.4985 H 0 0 0 0 0 0 2.3317 -7.2764 -0.7473 H 0 0 0 0 0 0 4.7018 -7.3428 -2.6688 H 0 0 0 0 0 0 4.2752 -8.5362 -1.4665 H 0 0 0 0 0 0 6.2006 -7.1771 -0.6749 H 0 0 0 0 0 0 4.8118 -6.9022 0.3478 H 0 0 0 0 0 0 5.9272 -5.0527 -1.8039 H 0 0 0 0 0 0 5.7295 -4.7288 -0.0986 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 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 13 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 41 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 42 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 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 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 47 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02447912 > 13.6257 > 8.08966e-05 > 1 > ZINC02447912-610 $$$$ ZINC02464126 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -1.8233 -2.0934 -7.4309 C 0 0 0 0 0 0 -1.6119 -1.1362 -6.2568 C 0 0 0 0 0 0 -2.7313 -1.2412 -5.3909 O 0 0 0 0 0 0 -2.7776 -0.4405 -4.2679 C 0 0 0 0 0 0 -1.7402 0.4502 -3.8961 C 0 0 0 0 0 0 -1.8499 1.2321 -2.7326 C 0 0 0 0 0 0 -3.0028 1.1470 -1.9259 C 0 0 0 0 0 0 -4.0365 0.2605 -2.2919 C 0 0 0 0 0 0 -3.9314 -0.5399 -3.4568 C 0 0 0 0 0 0 -4.9035 -1.4328 -3.8594 O 0 0 0 0 0 0 -6.0486 -1.6043 -3.0398 C 0 0 0 0 0 0 -3.1230 1.9695 -0.6440 C 0 0 1 0 0 0 -4.1572 1.9358 -0.2999 H 0 0 0 0 0 0 -2.2210 1.4222 0.4736 C 0 0 0 0 0 0 -2.6773 0.3804 1.2150 C 0 0 0 0 0 0 -2.0216 -0.1187 2.2756 O 0 0 0 0 0 0 -3.9125 -0.1478 0.9104 O 0 0 0 0 0 0 -4.2455 -1.4501 1.3823 C 0 0 0 0 0 0 -3.5331 -2.5071 0.5151 C 0 0 0 0 0 0 -3.9960 -3.9301 0.8669 C 0 0 0 0 0 0 -5.5232 -4.0630 0.7521 C 0 0 0 0 0 0 -6.2389 -3.0118 1.6160 C 0 0 0 0 0 0 -5.7719 -1.5898 1.2635 C 0 0 0 0 0 0 -0.9486 2.1323 0.7252 C 0 0 0 0 0 0 0.1605 1.5243 1.1863 C 0 0 0 0 0 0 -0.8693 3.4786 0.3882 N 0 0 0 0 0 0 -1.8229 4.0936 -0.4109 C 0 0 0 0 0 0 -2.8415 3.3763 -0.8764 N 0 0 0 0 0 0 -3.6097 4.2027 -1.6277 N 0 0 0 0 0 0 -3.0259 5.3727 -1.5935 N 0 0 0 0 0 0 -1.8691 5.3477 -0.8230 N 0 0 0 0 0 0 -1.9182 -3.1218 -7.0818 H 0 0 0 0 0 0 -2.7316 -1.8413 -7.9785 H 0 0 0 0 0 0 -0.9865 -2.0496 -8.1278 H 0 0 0 0 0 0 -1.5119 -0.1155 -6.6293 H 0 0 0 0 0 0 -0.6952 -1.4017 -5.7281 H 0 0 0 0 0 0 -0.8427 0.5491 -4.4859 H 0 0 0 0 0 0 -1.0405 1.8951 -2.4625 H 0 0 0 0 0 0 -4.9031 0.1991 -1.6526 H 0 0 0 0 0 0 -5.7753 -1.9705 -2.0501 H 0 0 0 0 0 0 -6.6147 -0.6771 -2.9427 H 0 0 0 0 0 0 -6.7064 -2.3452 -3.4938 H 0 0 0 0 0 0 -2.5891 -0.7431 2.6970 H 0 0 0 0 0 0 -3.9860 -1.5840 2.4333 H 0 0 0 0 0 0 -3.7345 -2.3095 -0.5389 H 0 0 0 0 0 0 -2.4519 -2.4310 0.6344 H 0 0 0 0 0 0 -3.6807 -4.1785 1.8811 H 0 0 0 0 0 0 -3.5101 -4.6509 0.2081 H 0 0 0 0 0 0 -5.8335 -5.0653 1.0507 H 0 0 0 0 0 0 -5.8232 -3.9479 -0.2907 H 0 0 0 0 0 0 -6.0447 -3.2104 2.6710 H 0 0 0 0 0 0 -7.3182 -3.0925 1.4817 H 0 0 0 0 0 0 -6.2615 -0.8650 1.9149 H 0 0 0 0 0 0 -6.0839 -1.3456 0.2479 H 0 0 0 0 0 0 0.1862 0.4688 1.4141 H 0 0 0 0 0 0 1.0842 2.0654 1.3311 H 0 0 0 0 0 0 -0.0741 4.0405 0.6495 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 12 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 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 12 14 1 0 0 0 14 15 2 0 0 0 14 24 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 18 23 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 31 2 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 30 31 1 0 0 0 M END > ZINC02464126 > 12_S_28_14_7_13 > 44.6425 > 9.20927e-05 > 1 > 12_S_28_14_7_13 > 12_S_28_14_7_13 > ZINC02464126-611 $$$$ ZINC02464602 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 0.9167 1.7474 5.7571 C 0 0 0 0 0 0 2.0777 2.1618 6.4608 O 0 0 0 0 0 0 3.2474 1.4548 6.2683 C 0 0 0 0 0 0 3.3255 0.2570 5.5187 C 0 0 0 0 0 0 4.5561 -0.4091 5.3502 C 0 0 0 0 0 0 5.7239 0.1275 5.9322 C 0 0 0 0 0 0 5.6680 1.3171 6.6970 C 0 0 0 0 0 0 4.4245 1.9680 6.8600 C 0 0 0 0 0 0 4.3694 3.1295 7.5859 O 0 0 0 0 0 0 3.9892 2.9213 8.9347 C 0 0 0 0 0 0 6.7667 1.8904 7.3045 O 0 0 0 0 0 0 8.0271 1.2549 7.1571 C 0 0 0 0 0 0 4.6161 -1.6770 4.5012 C 0 0 1 0 0 0 3.6066 -2.0771 4.3982 H 0 0 0 0 0 0 5.1702 -1.3984 3.0980 C 0 0 0 0 0 0 4.3228 -0.9629 2.1339 C 0 0 0 0 0 0 4.6925 -0.8122 0.8520 O 0 0 0 0 0 0 3.0115 -0.7110 2.4699 O 0 0 0 0 0 0 2.1787 -0.0371 1.5305 C 0 0 0 0 0 0 0.7264 -0.3080 1.9583 C 0 0 0 0 0 0 -0.2745 0.4845 1.1013 C 0 0 0 0 0 0 0.0318 1.9904 1.1400 C 0 0 0 0 0 0 1.4810 2.2711 0.7109 C 0 0 0 0 0 0 2.4800 1.4749 1.5663 C 0 0 0 0 0 0 6.5868 -1.7270 2.8559 C 0 0 0 0 0 0 7.3745 -1.0171 2.0252 C 0 0 0 0 0 0 7.1518 -2.7553 3.5991 N 0 0 0 0 0 0 6.5517 -3.2493 4.7493 C 0 0 0 0 0 0 5.3895 -2.7315 5.1451 N 0 0 0 0 0 0 5.0135 -3.3558 6.2860 N 0 0 0 0 0 0 6.0199 -4.2098 6.4835 C 0 0 0 0 0 0 7.0232 -4.1879 5.5503 N 0 0 0 0 0 0 0.1015 2.4381 5.9716 H 0 0 0 0 0 0 1.0798 1.7565 4.6788 H 0 0 0 0 0 0 0.5952 0.7525 6.0675 H 0 0 0 0 0 0 2.4504 -0.1647 5.0491 H 0 0 0 0 0 0 6.6571 -0.3903 5.7770 H 0 0 0 0 0 0 2.9881 2.4941 9.0061 H 0 0 0 0 0 0 4.6898 2.2568 9.4424 H 0 0 0 0 0 0 3.9859 3.8738 9.4641 H 0 0 0 0 0 0 8.7825 1.8277 7.6947 H 0 0 0 0 0 0 8.0173 0.2477 7.5759 H 0 0 0 0 0 0 8.3307 1.2101 6.1104 H 0 0 0 0 0 0 5.5925 -1.0988 0.7944 H 0 0 0 0 0 0 2.3042 -0.4279 0.5192 H 0 0 0 0 0 0 0.5989 -0.0401 3.0074 H 0 0 0 0 0 0 0.5153 -1.3753 1.8867 H 0 0 0 0 0 0 -1.2909 0.3015 1.4515 H 0 0 0 0 0 0 -0.2343 0.1286 0.0709 H 0 0 0 0 0 0 -0.6599 2.5287 0.4907 H 0 0 0 0 0 0 -0.1322 2.3731 2.1486 H 0 0 0 0 0 0 1.6105 2.0070 -0.3395 H 0 0 0 0 0 0 1.6932 3.3379 0.7894 H 0 0 0 0 0 0 2.4436 1.8294 2.5970 H 0 0 0 0 0 0 3.4951 1.6637 1.2164 H 0 0 0 0 0 0 7.0194 -0.1497 1.4864 H 0 0 0 0 0 0 8.4208 -1.2591 1.9005 H 0 0 0 0 0 0 8.0743 -3.1080 3.3936 H 0 0 0 0 0 0 6.0333 -4.8752 7.3349 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 13 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 12 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 29 1 0 0 0 13 15 1 0 0 0 15 16 2 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 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 59 1 0 0 0 M END > ZINC02464602 > 13_S_29_15_5_14 > 45.8188 > 6.6574e-05 > 1 > 13_S_29_15_5_14 > 13_S_29_15_5_14 > ZINC02464602-612 $$$$ ZINC02479123 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.2316 5.4943 -0.2103 C 0 0 0 0 0 0 0.0866 4.0555 -0.1155 N 0 0 0 0 0 0 -1.1309 3.3798 -0.0342 C 0 0 0 0 0 0 -1.1995 2.0186 0.0394 C 0 0 0 0 0 0 0.0255 1.2122 -0.0133 C 0 0 0 0 0 0 0.0376 -0.0225 -0.0363 O 0 0 0 0 0 0 1.2298 1.9395 -0.0547 N 0 0 0 0 0 0 1.3061 3.3414 -0.1032 C 0 0 0 0 0 0 2.3884 3.9323 -0.1473 O 0 0 0 0 0 0 2.4570 1.1670 -0.0848 C 0 0 0 0 0 0 -2.5328 1.2642 0.1227 C 0 0 2 0 0 0 -2.4571 0.4658 -0.6167 H 0 0 0 0 0 0 -3.6985 2.1586 -0.2995 C 0 0 0 0 0 0 -4.7399 1.6199 -0.9854 C 0 0 0 0 0 0 -5.7515 2.3543 -1.4795 O 0 0 0 0 0 0 -4.7506 0.2641 -1.2254 O 0 0 0 0 0 0 -5.8902 -0.2885 -1.8715 C 0 0 0 0 0 0 -3.5631 3.5882 -0.0090 C 0 0 0 0 0 0 -4.6065 4.3661 0.3339 C 0 0 0 0 0 0 -2.2957 4.1444 -0.0022 N 0 0 0 0 0 0 -2.7657 0.6328 1.4931 C 0 0 0 0 0 0 -2.9656 1.4439 2.6290 C 0 0 0 0 0 0 -3.1820 0.8642 3.9017 C 0 0 0 0 0 0 -3.1837 -0.5437 4.0204 C 0 0 0 0 0 0 -2.9816 -1.3727 2.8928 C 0 0 0 0 0 0 -2.7743 -0.7697 1.6288 C 0 0 0 0 0 0 -2.9982 -2.7378 3.0966 O 0 0 0 0 0 0 -2.7394 -3.5866 1.9889 C 0 0 0 0 0 0 -3.3989 -1.1089 5.2508 O 0 0 0 0 0 0 -2.1980 -1.4464 5.9226 C 0 0 0 0 0 0 -3.3835 1.5978 5.0532 O 0 0 0 0 0 0 -3.4801 3.0094 4.9436 C 0 0 0 0 0 0 0.8757 5.7111 -1.0654 H 0 0 0 0 0 0 -0.7332 5.9682 -0.3703 H 0 0 0 0 0 0 0.6815 5.8345 0.7243 H 0 0 0 0 0 0 2.5264 0.7217 -1.0781 H 0 0 0 0 0 0 3.3232 1.7956 0.1207 H 0 0 0 0 0 0 2.3915 0.4009 0.6903 H 0 0 0 0 0 0 -6.3252 1.7731 -1.9496 H 0 0 0 0 0 0 -5.7682 -1.3689 -1.9497 H 0 0 0 0 0 0 -6.8021 -0.1010 -1.3025 H 0 0 0 0 0 0 -6.0064 0.1038 -2.8828 H 0 0 0 0 0 0 -4.4836 5.4115 0.5749 H 0 0 0 0 0 0 -5.6110 3.9730 0.3980 H 0 0 0 0 0 0 -2.2076 5.1455 0.0775 H 0 0 0 0 0 0 -2.9516 2.5145 2.5010 H 0 0 0 0 0 0 -2.6133 -1.3675 0.7451 H 0 0 0 0 0 0 -1.7532 -3.3970 1.5627 H 0 0 0 0 0 0 -2.7612 -4.6248 2.3195 H 0 0 0 0 0 0 -3.4981 -3.4718 1.2136 H 0 0 0 0 0 0 -1.6232 -2.1878 5.3660 H 0 0 0 0 0 0 -1.5739 -0.5652 6.0781 H 0 0 0 0 0 0 -2.4327 -1.8685 6.8994 H 0 0 0 0 0 0 -3.6889 3.4320 5.9263 H 0 0 0 0 0 0 -2.5454 3.4458 4.5892 H 0 0 0 0 0 0 -4.2932 3.3038 4.2785 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 1 0 0 0 3 20 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 36 1 0 0 0 10 37 1 0 0 0 10 38 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 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 17 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 19 43 1 0 0 0 19 44 1 0 0 0 20 45 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 31 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02479123 > 11_S_4_13_21_12 > 46.1627 > 8.63087e-05 > 1 > 11_S_4_13_21_12 > 11_S_4_13_21_12 > ZINC02479123-613 $$$$ ZINC02480421 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.5621 3.7011 0.1343 C 0 0 0 0 0 0 1.5255 3.0380 -0.7804 C 0 0 0 0 0 0 1.3188 1.5521 -0.4551 C 0 0 0 0 0 0 0.2772 0.8893 -1.3713 C 0 0 0 0 0 0 0.1220 -0.5262 -1.0592 N 0 0 0 0 0 0 -0.7012 -1.0108 -0.1199 C 0 0 0 0 0 0 -1.3928 -0.2943 0.5980 O 0 0 0 0 0 0 -0.6750 -2.4919 0.0802 C 0 0 0 0 0 0 -0.5945 -3.5108 -0.9119 C 0 0 0 0 0 0 -0.5931 -4.7032 -0.3301 N 0 0 0 0 0 0 -0.7515 -4.4820 1.0463 O 0 0 0 0 0 0 -0.8219 -3.1431 1.2708 C 0 0 0 0 0 0 -0.9803 -2.6952 2.6494 C 0 0 0 0 0 0 -0.0087 -1.8188 3.1948 C 0 0 0 0 0 0 -0.1380 -1.4253 4.5337 C 0 0 0 0 0 0 -1.1769 -1.8718 5.3189 C 0 0 0 0 0 0 -2.1597 -2.7338 4.8141 C 0 0 0 0 0 0 -2.0691 -3.1424 3.4593 C 0 0 0 0 0 0 -3.1244 -4.0164 2.9181 N 0 3 0 0 0 0 -3.5208 -4.9299 3.6340 O 0 0 0 0 0 0 -3.5891 -3.7574 1.8132 O 0 5 0 0 0 0 -1.0634 -1.3483 6.5653 O 0 0 0 0 0 0 0.0886 -0.5445 6.5408 C 0 0 0 0 0 0 0.6648 -0.6088 5.2610 O 0 0 0 0 0 0 -0.5093 -3.4195 -2.3736 C 0 0 0 0 0 0 -1.3661 -2.5592 -3.0919 C 0 0 0 0 0 0 -1.2700 -2.4563 -4.4938 C 0 0 0 0 0 0 -0.3110 -3.2205 -5.2035 C 0 0 0 0 0 0 0.5371 -4.0836 -4.4822 C 0 0 0 0 0 0 0.4391 -4.1865 -3.0810 C 0 0 0 0 0 0 -0.1440 -3.1812 -6.5698 O 0 0 0 0 0 0 -1.0248 -2.3669 -7.3300 C 0 0 0 0 0 0 3.5372 3.2218 0.0416 H 0 0 0 0 0 0 2.6858 4.7549 -0.1173 H 0 0 0 0 0 0 2.2591 3.6446 1.1805 H 0 0 0 0 0 0 1.8403 3.1475 -1.8191 H 0 0 0 0 0 0 0.5759 3.5674 -0.6886 H 0 0 0 0 0 0 1.0024 1.4533 0.5849 H 0 0 0 0 0 0 2.2706 1.0258 -0.5399 H 0 0 0 0 0 0 0.5844 0.9781 -2.4138 H 0 0 0 0 0 0 -0.6839 1.4014 -1.2875 H 0 0 0 0 0 0 0.6769 -1.1776 -1.5927 H 0 0 0 0 0 0 0.8182 -1.4629 2.5985 H 0 0 0 0 0 0 -2.9740 -3.0684 5.4399 H 0 0 0 0 0 0 -0.1804 0.4877 6.7694 H 0 0 0 0 0 0 0.8025 -0.9034 7.2833 H 0 0 0 0 0 0 -2.1088 -1.9770 -2.5651 H 0 0 0 0 0 0 -1.9469 -1.7861 -5.0012 H 0 0 0 0 0 0 1.2676 -4.6769 -5.0129 H 0 0 0 0 0 0 1.0934 -4.8590 -2.5443 H 0 0 0 0 0 0 -2.0635 -2.6743 -7.2014 H 0 0 0 0 0 0 -0.9231 -1.3138 -7.0645 H 0 0 0 0 0 0 -0.7815 -2.4644 -8.3880 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 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 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 25 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 43 1 0 0 0 15 24 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 22 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 23 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 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC02480421 > 6.65111 > 4.47107e-05 > 1 > ZINC02480421-614 $$$$ ZINC02483817 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -1.8914 1.8181 -7.2244 C 0 0 0 0 0 0 -0.9031 0.9975 -6.3845 C 0 0 0 0 0 0 0.5328 1.5296 -6.5268 C 0 0 0 0 0 0 -1.3587 0.9239 -4.9323 C 0 0 0 0 0 0 -1.9427 -0.2607 -4.4364 C 0 0 0 0 0 0 -2.3852 -0.3325 -3.1007 C 0 0 0 0 0 0 -2.2443 0.7732 -2.2368 C 0 0 0 0 0 0 -1.6721 1.9612 -2.7410 C 0 0 0 0 0 0 -1.2340 2.0388 -4.0766 C 0 0 0 0 0 0 -2.6828 0.6838 -0.8462 C 0 0 0 0 0 0 -2.1187 1.0680 0.3384 C 0 0 0 0 0 0 -3.0583 0.7211 1.3615 C 0 0 0 0 0 0 -4.1073 0.1342 0.7872 N 0 0 0 0 0 0 -3.8786 0.0990 -0.5947 O 0 0 0 0 0 0 -3.0757 0.8276 2.8900 C 0 0 0 0 0 0 -4.3039 1.6495 3.3307 C 0 0 0 0 0 0 -3.1517 -0.5900 3.4940 C 0 0 0 0 0 0 -1.8301 1.5084 3.4869 C 0 0 0 0 0 0 -0.7811 1.7196 0.4666 C 0 0 0 0 0 0 -0.6332 2.8148 0.9996 O 0 0 0 0 0 0 0.2189 1.0418 -0.0989 N 0 0 0 0 0 0 1.5614 1.5485 -0.3132 C 0 0 0 0 0 0 2.4326 0.4121 -0.8595 C 0 0 0 0 0 0 1.6823 -0.3014 -1.8359 O 0 0 0 0 0 0 2.4225 -1.3447 -2.4486 C 0 0 0 0 0 0 1.4674 -2.1373 -3.3456 C 0 0 0 0 0 0 1.1516 -1.3573 -4.4762 O 0 0 0 0 0 0 -1.9493 2.8502 -6.8774 H 0 0 0 0 0 0 -1.5982 1.8352 -8.2743 H 0 0 0 0 0 0 -2.8947 1.3942 -7.1697 H 0 0 0 0 0 0 -0.9022 -0.0198 -6.7802 H 0 0 0 0 0 0 1.2361 0.9271 -5.9522 H 0 0 0 0 0 0 0.8564 1.4980 -7.5674 H 0 0 0 0 0 0 0.6246 2.5616 -6.1896 H 0 0 0 0 0 0 -2.0564 -1.1219 -5.0796 H 0 0 0 0 0 0 -2.8326 -1.2453 -2.7334 H 0 0 0 0 0 0 -1.5726 2.8256 -2.0998 H 0 0 0 0 0 0 -0.8106 2.9634 -4.4403 H 0 0 0 0 0 0 -5.2357 1.1816 3.0104 H 0 0 0 0 0 0 -4.3503 1.7551 4.4146 H 0 0 0 0 0 0 -4.2798 2.6512 2.8999 H 0 0 0 0 0 0 -2.2989 -1.1953 3.1853 H 0 0 0 0 0 0 -3.1640 -0.5636 4.5837 H 0 0 0 0 0 0 -4.0539 -1.1135 3.1748 H 0 0 0 0 0 0 -1.7618 2.5524 3.1834 H 0 0 0 0 0 0 -1.8643 1.5086 4.5766 H 0 0 0 0 0 0 -0.9100 1.0008 3.1979 H 0 0 0 0 0 0 0.0191 0.1644 -0.5575 H 0 0 0 0 0 0 1.5110 2.3632 -1.0372 H 0 0 0 0 0 0 1.9797 1.9566 0.6085 H 0 0 0 0 0 0 3.3526 0.8138 -1.2874 H 0 0 0 0 0 0 2.7132 -0.2630 -0.0491 H 0 0 0 0 0 0 3.2657 -0.9492 -3.0178 H 0 0 0 0 0 0 2.8260 -2.0078 -1.6815 H 0 0 0 0 0 0 1.9431 -3.0592 -3.6823 H 0 0 0 0 0 0 0.5589 -2.4143 -2.8089 H 0 0 0 0 0 0 0.7234 -0.5681 -4.1655 H 0 0 0 0 0 0 1 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 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 15 17 1 0 0 0 15 18 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 45 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 M END > ZINC02483817 > -21.4965 > 6.38164e-05 > 1 > ZINC02483817-615 $$$$ ZINC02484509 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.0324 3.8792 -0.0963 C 0 0 0 0 0 0 -0.4927 2.4571 -0.1115 C 0 0 0 0 0 0 0.8305 2.1987 -0.1506 C 0 0 0 0 0 0 1.3300 0.8464 -0.1642 C 0 0 0 0 0 0 0.4534 -0.1686 -0.1389 C 0 0 0 0 0 0 -0.9461 0.0394 -0.0987 N 0 0 0 0 0 0 -1.4736 1.3727 -0.0809 C 0 0 0 0 0 0 -2.7582 1.5657 -0.0391 N 0 0 0 0 0 0 -3.6388 0.4873 -0.0168 C 0 0 0 0 0 0 -3.2070 -0.7845 -0.0414 C 0 0 0 0 0 0 -1.7663 -1.0595 -0.0804 C 0 0 0 0 0 0 -1.3413 -2.2173 -0.0961 O 0 0 0 0 0 0 -4.1452 -1.8870 -0.0465 C 0 0 0 0 0 0 -5.4764 -1.6530 -0.0531 C 0 0 0 0 0 0 -5.9194 -0.2771 -0.0426 C 0 0 0 0 0 0 -5.0177 0.7592 0.0019 N 0 0 0 0 0 0 -5.4947 2.1680 0.0852 C 0 0 0 0 0 0 -5.8305 2.7346 -1.3029 C 0 0 0 0 0 0 -6.2938 4.1959 -1.2618 C 0 0 0 0 0 0 -6.6926 4.5402 -2.5667 O 0 0 0 0 0 0 -6.4414 -2.7737 -0.0790 C 0 0 0 0 0 0 -7.6614 -2.6078 -0.0750 O 0 0 0 0 0 0 -5.9126 -4.0093 -0.1063 N 0 0 0 0 0 0 -6.6782 -5.2526 -0.1395 C 0 0 0 0 0 0 -7.0622 -5.6899 1.2891 C 0 0 0 0 0 0 -7.8008 -7.0380 1.2843 C 0 0 0 0 0 0 -6.9759 -8.1259 0.5790 C 0 0 0 0 0 0 -6.5947 -7.6942 -0.8457 C 0 0 0 0 0 0 -5.8524 -6.3482 -0.8413 C 0 0 0 0 0 0 -0.2238 4.6102 -0.1324 H 0 0 0 0 0 0 -1.6783 4.0555 -0.9574 H 0 0 0 0 0 0 -1.6073 4.0632 0.8119 H 0 0 0 0 0 0 1.5388 3.0154 -0.1727 H 0 0 0 0 0 0 2.3948 0.6540 -0.1947 H 0 0 0 0 0 0 0.7884 -1.1983 -0.1481 H 0 0 0 0 0 0 -3.7346 -2.8872 -0.0529 H 0 0 0 0 0 0 -7.8712 -0.8079 -0.0861 H 0 0 0 0 0 0 -6.3627 2.2243 0.7411 H 0 0 0 0 0 0 -4.7558 2.8066 0.5695 H 0 0 0 0 0 0 -4.9534 2.6617 -1.9490 H 0 0 0 0 0 0 -6.6018 2.1267 -1.7775 H 0 0 0 0 0 0 -7.1355 4.3314 -0.5804 H 0 0 0 0 0 0 -5.4883 4.8556 -0.9334 H 0 0 0 0 0 0 -6.9164 5.4618 -2.6047 H 0 0 0 0 0 0 -4.9105 -4.1142 -0.1100 H 0 0 0 0 0 0 -7.5932 -5.0997 -0.7171 H 0 0 0 0 0 0 -6.1684 -5.7739 1.9091 H 0 0 0 0 0 0 -7.6950 -4.9349 1.7579 H 0 0 0 0 0 0 -8.7632 -6.9265 0.7825 H 0 0 0 0 0 0 -8.0229 -7.3453 2.3071 H 0 0 0 0 0 0 -7.5410 -9.0587 0.5464 H 0 0 0 0 0 0 -6.0733 -8.3359 1.1549 H 0 0 0 0 0 0 -7.4950 -7.6157 -1.4570 H 0 0 0 0 0 0 -5.9744 -8.4610 -1.3119 H 0 0 0 0 0 0 -5.6313 -6.0549 -1.8686 H 0 0 0 0 0 0 -4.8914 -6.4755 -0.3404 H 0 0 0 0 0 0 -7.2440 0.0073 -0.0711 N 0 3 0 0 0 0 -7.6418 0.9312 -0.1503 H 0 0 0 0 0 0 1 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 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 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 16 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 36 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 1 0 0 0 15 57 2 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 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 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 1 0 0 0 24 25 1 0 0 0 24 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 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 37 57 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC02484509 > 76.2817 > 8.21515e-05 > 1 > ZINC02484509-616 $$$$ ZINC02491939 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.9250 -0.6217 -0.6037 C 0 0 0 0 0 0 -0.6891 0.8728 -0.5354 C 0 0 0 0 0 0 -0.1857 1.5612 -1.6579 C 0 0 0 0 0 0 0.0392 2.9501 -1.5927 C 0 0 0 0 0 0 -0.2509 3.6653 -0.4116 C 0 0 0 0 0 0 -0.7281 2.9667 0.7204 C 0 0 0 0 0 0 -0.9535 1.5778 0.6563 C 0 0 0 0 0 0 0.0058 5.1459 -0.3589 C 0 0 0 0 0 0 1.1619 5.5298 -0.5300 O 0 0 0 0 0 0 -1.0404 5.9881 -0.1136 N 0 0 0 0 0 0 -2.4528 5.5540 -0.0823 C 0 0 0 0 0 0 -3.0646 5.6497 1.3280 C 0 0 0 0 0 0 -4.4958 5.1070 1.3837 C 0 0 0 0 0 0 -4.9709 5.2491 2.7103 O 0 0 0 0 0 0 -6.2953 4.7692 2.8702 C 0 0 0 0 0 0 -0.8817 7.4637 -0.0603 C 0 0 1 0 0 0 -1.8683 7.9254 -0.0940 H 0 0 0 0 0 0 -0.2448 7.8959 1.2758 C 0 0 0 0 0 0 0.1717 9.3802 1.2773 C 0 0 0 0 0 0 1.0864 9.6327 0.2140 O 0 0 0 0 0 0 0.7844 9.1377 -1.0356 C 0 0 0 0 0 0 -0.1495 8.0927 -1.2440 C 0 0 0 0 0 0 -0.4212 7.6525 -2.5589 C 0 0 0 0 0 0 0.2613 8.2031 -3.6625 C 0 0 0 0 0 0 1.1983 9.2379 -3.4453 C 0 0 0 0 0 0 1.4574 9.6956 -2.1392 C 0 0 0 0 0 0 -0.0389 7.7044 -5.0443 C 0 0 0 0 0 0 -1.1481 7.2930 -5.3637 O 0 0 0 0 0 0 0.9880 7.6611 -5.8826 N 0 0 0 0 0 0 0.9486 9.7019 2.5628 C 0 0 0 0 0 0 -1.0275 10.3412 1.1490 C 0 0 0 0 0 0 -1.1977 -0.9268 -1.6143 H 0 0 0 0 0 0 -0.0208 -1.1579 -0.3147 H 0 0 0 0 0 0 -1.7314 -0.9205 0.0666 H 0 0 0 0 0 0 0.0364 1.0279 -2.5712 H 0 0 0 0 0 0 0.4347 3.4727 -2.4527 H 0 0 0 0 0 0 -0.9129 3.4922 1.6451 H 0 0 0 0 0 0 -1.3209 1.0559 1.5283 H 0 0 0 0 0 0 -3.0288 6.1743 -0.7707 H 0 0 0 0 0 0 -2.5921 4.5468 -0.4740 H 0 0 0 0 0 0 -2.4519 5.1039 2.0447 H 0 0 0 0 0 0 -3.0726 6.6869 1.6632 H 0 0 0 0 0 0 -5.1364 5.6580 0.6929 H 0 0 0 0 0 0 -4.5128 4.0564 1.0884 H 0 0 0 0 0 0 -6.6107 4.9020 3.9051 H 0 0 0 0 0 0 -6.9933 5.3150 2.2339 H 0 0 0 0 0 0 -6.3622 3.7066 2.6327 H 0 0 0 0 0 0 -0.9140 7.6784 2.1081 H 0 0 0 0 0 0 0.6553 7.3041 1.4488 H 0 0 0 0 0 0 -1.1482 6.8714 -2.7297 H 0 0 0 0 0 0 1.7144 9.6978 -4.2745 H 0 0 0 0 0 0 2.1731 10.4880 -1.9769 H 0 0 0 0 0 0 1.9013 7.9304 -5.5582 H 0 0 0 0 0 0 0.8301 7.2972 -6.8072 H 0 0 0 0 0 0 1.2864 10.7387 2.5702 H 0 0 0 0 0 0 0.3355 9.5451 3.4505 H 0 0 0 0 0 0 1.8348 9.0729 2.6548 H 0 0 0 0 0 0 -1.5545 10.2204 0.2030 H 0 0 0 0 0 0 -1.7476 10.1860 1.9526 H 0 0 0 0 0 0 -0.6991 11.3798 1.1953 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 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 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 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 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 50 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC02491939 > 16_S_10_22_18_17 > -4.49727 > 0.000150092 > 1 > 16_S_10_22_18_17 > 16_S_10_22_18_17 > ZINC02491939-617 $$$$ ZINC02563245 3D Structure written by MMmdl. 65 68 0 0 1 0 999 V2000 1.0571 2.6906 0.2413 C 0 0 0 0 0 0 0.1954 2.9800 1.4713 C 0 0 0 0 0 0 0.2892 1.8673 2.3503 O 0 0 0 0 0 0 -0.4226 1.9104 3.5274 C 0 0 0 0 0 0 -1.2002 2.9342 3.9425 C 0 0 0 0 0 0 -1.9149 2.8833 5.2085 C 0 0 0 0 0 0 -2.4330 4.0300 5.6889 C 0 0 0 0 0 0 -3.1691 4.1766 7.0027 C 0 0 0 0 0 0 -3.5552 2.8282 7.6348 C 0 0 2 0 0 0 -4.4308 2.4688 7.0980 H 0 0 0 0 0 0 -3.9240 3.0164 9.1223 C 0 0 1 0 0 0 -3.0189 3.4009 9.5993 H 0 0 0 0 0 0 -5.0329 4.0045 9.4861 C 0 0 0 0 0 0 -5.4718 3.5844 10.9033 C 0 0 0 0 0 0 -4.7154 2.2678 11.2509 C 0 0 2 0 0 0 -4.3152 1.7105 9.8436 C 0 0 2 0 0 0 -3.0804 0.7778 9.8064 C 0 0 0 0 0 0 -2.5976 0.5438 8.3704 C 0 0 0 0 0 0 -2.3822 -0.6054 7.9923 O 0 0 0 0 0 0 -2.3938 1.7984 7.4702 C 0 0 1 0 0 0 -1.5141 2.2750 7.9035 H 0 0 0 0 0 0 -2.0443 1.5445 5.9542 C 0 0 2 0 0 0 -0.6692 0.8280 5.8177 C 0 0 0 0 0 0 -0.2056 0.6585 4.3557 C 0 0 0 0 0 0 -3.1467 0.7121 5.2439 C 0 0 0 0 0 0 -5.5323 1.0065 9.1611 C 0 0 0 0 0 0 -5.5198 1.3097 12.1678 C 0 0 0 0 0 0 -6.5930 1.6601 12.6627 O 0 0 0 0 0 0 -4.8957 -0.0497 12.5046 C 0 0 0 0 0 0 -5.6046 -0.6728 13.5671 O 0 0 0 0 0 0 -5.2064 -1.8721 13.9849 C 0 0 0 0 0 0 -4.2573 -2.5086 13.5315 O 0 0 0 0 0 0 -6.0608 -2.4114 15.1202 C 0 0 0 0 0 0 -3.5423 2.6541 11.9507 O 0 0 0 0 0 0 0.7136 1.7919 -0.2713 H 0 0 0 0 0 0 2.0987 2.5369 0.5237 H 0 0 0 0 0 0 1.0189 3.5178 -0.4673 H 0 0 0 0 0 0 0.5519 3.8869 1.9623 H 0 0 0 0 0 0 -0.8394 3.1386 1.1633 H 0 0 0 0 0 0 -1.3199 3.8155 3.3325 H 0 0 0 0 0 0 -2.2983 4.9487 5.1358 H 0 0 0 0 0 0 -2.5206 4.7429 7.6724 H 0 0 0 0 0 0 -4.0609 4.7832 6.8416 H 0 0 0 0 0 0 -5.8675 3.9236 8.7886 H 0 0 0 0 0 0 -4.6804 5.0361 9.4575 H 0 0 0 0 0 0 -6.5540 3.4422 10.8992 H 0 0 0 0 0 0 -5.2740 4.3750 11.6281 H 0 0 0 0 0 0 -3.2958 -0.1868 10.2623 H 0 0 0 0 0 0 -2.2499 1.2112 10.3635 H 0 0 0 0 0 0 0.0852 1.4074 6.3518 H 0 0 0 0 0 0 -0.6718 -0.1554 6.2848 H 0 0 0 0 0 0 -0.7476 -0.1598 3.8813 H 0 0 0 0 0 0 0.8495 0.3848 4.3277 H 0 0 0 0 0 0 -2.9617 0.6212 4.1739 H 0 0 0 0 0 0 -3.2143 -0.3037 5.6310 H 0 0 0 0 0 0 -4.1315 1.1657 5.3411 H 0 0 0 0 0 0 -5.7890 0.0706 9.6561 H 0 0 0 0 0 0 -6.4302 1.6244 9.1702 H 0 0 0 0 0 0 -5.3474 0.7418 8.1209 H 0 0 0 0 0 0 -4.9272 -0.6900 11.6236 H 0 0 0 0 0 0 -3.8498 0.0900 12.7808 H 0 0 0 0 0 0 -7.1038 -2.4721 14.8107 H 0 0 0 0 0 0 -5.7240 -3.4074 15.4072 H 0 0 0 0 0 0 -5.9909 -1.7563 15.9880 H 0 0 0 0 0 0 -3.8112 3.1411 12.7172 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 38 1 0 0 0 2 39 1 0 0 0 3 4 1 0 0 0 4 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 6 22 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 20 1 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 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 16 26 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 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 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 57 1 0 0 0 26 58 1 0 0 0 26 59 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 30 31 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 62 1 0 0 0 33 63 1 0 0 0 33 64 1 0 0 0 34 65 1 0 0 0 M END > ZINC02563245 > 9_R_20_11_8_10 > 11_R_16_9_13_12 > 15_S_34_27_16_14 > 16_R_15_11_17_26 > 20_R_18_22_9_21 > 22_S_6_20_23_25 > 39.1003 > 5.87255e-05 > 1 > 9_R_20_11_8_10 > 11_R_16_9_13_12 > 15_S_34_27_16_14 > 16_R_15_11_17_26 > 20_R_18_22_9_21 > 22_S_6_20_23_25 > 9_R_20_11_8_10 > 11_R_16_9_13_12 > 15_S_34_27_16_14 > 16_R_15_11_17_26 > 20_R_18_22_9_21 > 22_S_6_20_23_25 > ZINC02563245-618 $$$$ ZINC02586935 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.7337 2.1980 -0.0594 C 0 0 0 0 0 0 0.1232 2.6694 1.1326 O 0 0 0 0 0 0 -0.0369 1.7838 2.1759 C 0 0 0 0 0 0 0.3758 0.4299 2.1444 C 0 0 0 0 0 0 0.1735 -0.4075 3.2588 C 0 0 0 0 0 0 -0.4464 0.0870 4.4320 C 0 0 0 0 0 0 -0.8582 1.4390 4.4610 C 0 0 0 0 0 0 -0.6529 2.2756 3.3416 C 0 0 0 0 0 0 -1.4854 1.9542 5.6339 N 0 0 0 0 0 0 -0.6781 2.4866 6.5987 C 0 0 0 0 0 0 0.5429 2.6006 6.4269 O 0 0 0 0 0 0 -1.3473 2.9282 7.8270 C 0 0 0 0 0 0 -0.5987 3.5642 8.7684 C 0 0 0 0 0 0 -1.0290 4.2493 9.9968 C 0 0 0 0 0 0 -0.5794 3.7697 11.2409 C 0 0 0 0 0 0 -0.9473 4.4204 12.4315 C 0 0 0 0 0 0 -1.7736 5.5691 12.3940 C 0 0 0 0 0 0 -2.2092 6.0619 11.1416 C 0 0 0 0 0 0 -1.8137 5.4243 9.9352 C 0 0 0 0 0 0 -2.1886 5.8743 8.6864 O 0 0 0 0 0 0 -2.0730 7.2705 8.4487 C 0 0 0 0 0 0 -3.0281 7.1612 11.1155 O 0 0 0 0 0 0 -4.3998 6.8294 11.2474 C 0 0 0 0 0 0 -2.1918 6.2481 13.5203 O 0 0 0 0 0 0 -1.7362 5.8004 14.7879 C 0 0 0 0 0 0 -2.8088 2.6631 7.8700 C 0 0 0 0 0 0 -3.4885 2.1560 6.9339 N 0 0 0 0 0 0 -2.8444 1.8038 5.7445 C 0 0 0 0 0 0 -3.5114 1.3657 4.8068 O 0 0 0 0 0 0 -3.4280 2.9606 9.0604 O 0 0 0 0 0 0 -0.6753 -0.6711 5.5628 O 0 0 0 0 0 0 -0.3113 -2.0425 5.5364 C 0 0 0 0 0 0 0.1563 1.3896 -0.5101 H 0 0 0 0 0 0 1.7537 1.8571 0.1231 H 0 0 0 0 0 0 0.7829 3.0108 -0.7838 H 0 0 0 0 0 0 0.8526 0.0064 1.2743 H 0 0 0 0 0 0 0.5065 -1.4307 3.1865 H 0 0 0 0 0 0 -0.9711 3.3069 3.3726 H 0 0 0 0 0 0 0.4569 3.6932 8.5753 H 0 0 0 0 0 0 0.0468 2.8905 11.2857 H 0 0 0 0 0 0 -0.5871 4.0120 13.3627 H 0 0 0 0 0 0 -3.0022 7.7869 8.6891 H 0 0 0 0 0 0 -1.2568 7.7232 9.0145 H 0 0 0 0 0 0 -1.8725 7.4379 7.3907 H 0 0 0 0 0 0 -5.0018 7.7361 11.1936 H 0 0 0 0 0 0 -4.7221 6.1632 10.4457 H 0 0 0 0 0 0 -4.6031 6.3477 12.2049 H 0 0 0 0 0 0 -2.0777 4.7863 14.9990 H 0 0 0 0 0 0 -0.6483 5.8394 14.8576 H 0 0 0 0 0 0 -2.1389 6.4512 15.5640 H 0 0 0 0 0 0 -4.3403 2.7775 8.8986 H 0 0 0 0 0 0 -0.8438 -2.5813 4.7514 H 0 0 0 0 0 0 0.7634 -2.1666 5.3975 H 0 0 0 0 0 0 -0.5755 -2.5025 6.4885 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 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 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 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 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 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC02586935 > 24.2361 > 0.000123135 > 1 > ZINC02586935-619 $$$$ ZINC02618622 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.7011 -1.7198 3.5235 C 0 0 0 0 0 0 0.0161 -0.9044 2.4411 C 0 0 0 0 0 0 -0.6744 -1.0194 1.0633 C 0 0 0 0 0 0 -0.0381 -0.2025 -0.0957 C 0 0 1 0 0 0 -0.0700 1.3085 0.1626 C 0 0 0 0 0 0 -1.0950 1.9813 0.2901 O 0 0 0 0 0 0 1.1832 1.7597 0.2250 N 0 0 0 0 0 0 2.0646 0.7825 -0.0080 C 0 0 0 0 0 0 3.2824 0.9046 -0.1019 O 0 0 0 0 0 0 1.4054 -0.3708 -0.1227 N 0 0 0 0 0 0 1.5402 3.1699 0.3787 C 0 0 0 0 0 0 1.7324 3.5252 1.8568 C 0 0 0 0 0 0 1.6614 2.6477 2.7173 O 0 0 0 0 0 0 1.9565 4.8247 2.1136 N 0 0 0 0 0 0 2.1804 5.4670 3.3639 C 0 0 0 0 0 0 1.9559 6.8571 3.4267 C 0 0 0 0 0 0 2.1699 7.5791 4.6161 C 0 0 0 0 0 0 2.6295 6.8898 5.7656 C 0 0 0 0 0 0 2.8759 5.4949 5.7210 C 0 0 0 0 0 0 2.6518 4.7979 4.5177 C 0 0 0 0 0 0 3.3340 4.7534 6.7895 O 0 0 0 0 0 0 3.5433 5.4112 8.0300 C 0 0 0 0 0 0 1.9128 8.9329 4.5709 O 0 0 0 0 0 0 2.0953 9.6939 5.7559 C 0 0 0 0 0 0 -0.7032 -0.5245 -1.4480 C 0 0 0 0 0 0 -2.0965 -0.3350 -1.6119 C 0 0 0 0 0 0 -2.7288 -0.6327 -2.8340 C 0 0 0 0 0 0 -1.9766 -1.1304 -3.9130 C 0 0 0 0 0 0 -0.5919 -1.3288 -3.7666 C 0 0 0 0 0 0 0.0409 -1.0302 -2.5442 C 0 0 0 0 0 0 -0.7264 -2.7802 3.2709 H 0 0 0 0 0 0 -0.1933 -1.6197 4.4834 H 0 0 0 0 0 0 -1.7288 -1.3809 3.6578 H 0 0 0 0 0 0 1.0509 -1.2424 2.3767 H 0 0 0 0 0 0 0.0560 0.1392 2.7584 H 0 0 0 0 0 0 -1.7194 -0.7268 1.1754 H 0 0 0 0 0 0 -0.6939 -2.0710 0.7750 H 0 0 0 0 0 0 1.8598 -1.2536 -0.2821 H 0 0 0 0 0 0 2.4610 3.3914 -0.1633 H 0 0 0 0 0 0 0.7637 3.8060 -0.0493 H 0 0 0 0 0 0 1.9054 5.4360 1.3151 H 0 0 0 0 0 0 1.6048 7.3927 2.5569 H 0 0 0 0 0 0 2.7986 7.4316 6.6807 H 0 0 0 0 0 0 2.8594 3.7383 4.5036 H 0 0 0 0 0 0 3.8867 4.6857 8.7674 H 0 0 0 0 0 0 4.3088 6.1838 7.9473 H 0 0 0 0 0 0 2.6203 5.8530 8.4080 H 0 0 0 0 0 0 1.4452 9.3438 6.5589 H 0 0 0 0 0 0 3.1330 9.6670 6.0912 H 0 0 0 0 0 0 1.8409 10.7350 5.5572 H 0 0 0 0 0 0 -2.6927 0.0543 -0.7983 H 0 0 0 0 0 0 -3.7924 -0.4764 -2.9428 H 0 0 0 0 0 0 -2.4612 -1.3587 -4.8513 H 0 0 0 0 0 0 -0.0128 -1.7116 -4.5947 H 0 0 0 0 0 0 1.1050 -1.1975 -2.4727 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 3 36 1 0 0 0 3 37 1 0 0 0 4 10 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 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 38 1 0 0 0 11 12 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 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 23 1 0 0 0 18 19 2 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC02618622 > 4_R_10_5_25_3 > -14.3961 > 8.18778e-05 > 1 > 4_R_10_5_25_3 > 4_R_10_5_25_3 > ZINC02618622-620 $$$$ ZINC02620268 3D Structure written by MMmdl. 59 62 0 0 1 0 999 V2000 -3.8759 4.7125 12.5655 C 0 0 0 0 0 0 -2.9424 4.2207 11.6200 O 0 0 0 0 0 0 -3.3880 3.5186 10.5616 C 0 0 0 0 0 0 -4.5802 3.2823 10.3617 O 0 0 0 0 0 0 -2.2901 3.0638 9.6597 C 0 0 0 0 0 0 -0.9423 3.4085 9.8923 C 0 0 0 0 0 0 0.0644 2.9764 9.0110 C 0 0 0 0 0 0 -0.2353 2.1811 7.8758 C 0 0 0 0 0 0 -1.5975 1.8077 7.6503 C 0 0 0 0 0 0 -2.6021 2.2695 8.5370 C 0 0 0 0 0 0 -1.9433 1.0150 6.5158 N 0 0 0 0 0 0 -2.9807 0.1834 6.3127 C 0 0 0 0 0 0 -3.8743 -0.0299 7.1288 O 0 0 0 0 0 0 -2.9920 -0.5586 4.9746 C 0 0 0 0 0 0 -2.2948 0.2067 3.9969 O 0 0 0 0 0 0 -2.0535 -0.3234 2.7902 C 0 0 0 0 0 0 -2.3726 -1.4622 2.4505 O 0 0 0 0 0 0 -1.3297 0.6521 1.8396 C 0 0 0 0 0 0 -2.2260 1.8920 1.5711 C 0 0 0 0 0 0 -1.5032 2.8762 0.6252 C 0 0 1 0 0 0 -2.1437 3.7405 0.4454 H 0 0 0 0 0 0 -0.1826 3.3422 1.2757 C 0 0 0 0 0 0 0.7228 2.1171 1.5274 C 0 0 1 0 0 0 1.6561 2.4441 1.9872 H 0 0 0 0 0 0 0.0036 1.1337 2.4755 C 0 0 0 0 0 0 1.0309 1.4143 0.1888 C 0 0 0 0 0 0 -0.2933 0.9563 -0.4571 C 0 0 0 0 0 0 -1.2016 2.1763 -0.7167 C 0 0 0 0 0 0 -1.0121 -0.0333 0.4811 C 0 0 0 0 0 0 -0.0170 0.3102 -1.6792 O 0 0 0 0 0 0 0.8887 1.7655 6.9615 C 0 0 0 0 0 0 0.7267 1.1903 5.8815 O 0 0 0 0 0 0 2.1088 2.0872 7.4330 O 0 0 0 0 0 0 3.2597 1.7504 6.6777 C 0 0 0 0 0 0 -3.3556 5.2537 13.3554 H 0 0 0 0 0 0 -4.5843 5.3946 12.0934 H 0 0 0 0 0 0 -4.4334 3.8938 13.0226 H 0 0 0 0 0 0 -0.6646 4.0153 10.7425 H 0 0 0 0 0 0 1.0785 3.2792 9.2276 H 0 0 0 0 0 0 -3.6402 2.0239 8.3631 H 0 0 0 0 0 0 -1.2529 0.9899 5.7741 H 0 0 0 0 0 0 -4.0231 -0.7253 4.6580 H 0 0 0 0 0 0 -2.5235 -1.5342 5.1177 H 0 0 0 0 0 0 -3.1765 1.5827 1.1325 H 0 0 0 0 0 0 -2.4751 2.3985 2.5052 H 0 0 0 0 0 0 -0.3858 3.8616 2.2135 H 0 0 0 0 0 0 0.3239 4.0624 0.6315 H 0 0 0 0 0 0 0.6498 0.2822 2.6961 H 0 0 0 0 0 0 -0.1822 1.6287 3.4291 H 0 0 0 0 0 0 1.6875 0.5591 0.3568 H 0 0 0 0 0 0 1.5700 2.0930 -0.4731 H 0 0 0 0 0 0 -0.7233 2.8764 -1.4028 H 0 0 0 0 0 0 -2.1320 1.8630 -1.1934 H 0 0 0 0 0 0 -1.9306 -0.3901 0.0115 H 0 0 0 0 0 0 -0.3908 -0.9168 0.6383 H 0 0 0 0 0 0 0.4107 0.9207 -2.2594 H 0 0 0 0 0 0 3.3271 0.6713 6.5325 H 0 0 0 0 0 0 3.2376 2.2325 5.6994 H 0 0 0 0 0 0 4.1573 2.0806 7.2003 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 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 38 1 0 0 0 7 8 1 0 0 0 7 39 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 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 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 25 1 0 0 0 18 29 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC02620268 > 20_R_28_19_22_21 > 23_S_26_25_22_24 > 15.1578 > 0.000135421 > 1 > 20_R_28_19_22_21 > 23_S_26_25_22_24 > 20_R_28_19_22_21 > 23_S_26_25_22_24 > ZINC02620268-621 $$$$ ZINC02621671 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.5215 9.3401 0.4251 C 0 0 0 0 0 0 7.4019 8.3079 0.2838 C 0 0 0 0 0 0 7.9830 7.0143 0.3375 O 0 0 0 0 0 0 7.1590 5.9129 0.2264 C 0 0 0 0 0 0 5.7548 5.9922 0.0700 C 0 0 0 0 0 0 4.9754 4.8229 -0.0455 C 0 0 0 0 0 0 5.5999 3.5586 0.0372 C 0 0 0 0 0 0 7.0033 3.4568 0.1865 C 0 0 0 0 0 0 7.7696 4.6396 0.2804 C 0 0 0 0 0 0 9.1302 4.5454 0.4167 O 0 0 0 0 0 0 9.5600 4.5853 1.7661 C 0 0 0 0 0 0 11.0834 4.4539 1.7938 C 0 0 0 0 0 0 7.6819 2.2580 0.2637 O 0 0 0 0 0 0 6.9677 1.0546 0.0295 C 0 0 0 0 0 0 7.9628 -0.1061 0.0660 C 0 0 0 0 0 0 3.4780 4.9389 -0.1739 C 0 0 0 0 0 0 2.9157 5.7041 0.6127 O 0 0 0 0 0 0 2.8272 4.2304 -1.1334 N 0 0 0 0 0 0 3.3586 3.8526 -2.3293 C 0 0 0 0 0 0 4.4781 4.0562 -2.7993 O 0 0 0 0 0 0 2.2957 3.1400 -3.0722 C 0 0 0 0 0 0 2.3421 2.5453 -4.3439 C 0 0 0 0 0 0 1.1566 1.9309 -4.8077 C 0 0 0 0 0 0 -0.0160 1.9266 -4.0096 C 0 0 0 0 0 0 -0.0310 2.5363 -2.7314 C 0 0 0 0 0 0 1.1678 3.1446 -2.2943 C 0 0 0 0 0 0 1.5179 3.8633 -1.0341 C 0 0 0 0 0 0 0.7301 4.0121 -0.0958 O 0 0 0 0 0 0 -1.1540 2.5140 -1.9983 N 0 0 0 0 0 0 9.0472 9.2167 1.3721 H 0 0 0 0 0 0 9.2508 9.2348 -0.3783 H 0 0 0 0 0 0 8.1254 10.3549 0.3895 H 0 0 0 0 0 0 6.8849 8.4547 -0.6658 H 0 0 0 0 0 0 6.6807 8.4362 1.0925 H 0 0 0 0 0 0 5.2481 6.9450 0.0355 H 0 0 0 0 0 0 4.9848 2.6743 -0.0153 H 0 0 0 0 0 0 9.2576 5.5226 2.2358 H 0 0 0 0 0 0 9.1042 3.7703 2.3310 H 0 0 0 0 0 0 11.5523 5.2688 1.2421 H 0 0 0 0 0 0 11.4595 4.4779 2.8163 H 0 0 0 0 0 0 11.3997 3.5150 1.3392 H 0 0 0 0 0 0 6.2065 0.9086 0.7972 H 0 0 0 0 0 0 6.4750 1.0855 -0.9438 H 0 0 0 0 0 0 8.7303 0.0166 -0.6986 H 0 0 0 0 0 0 8.4616 -0.1609 1.0337 H 0 0 0 0 0 0 7.4620 -1.0580 -0.1095 H 0 0 0 0 0 0 3.2463 2.5608 -4.9374 H 0 0 0 0 0 0 1.1419 1.4597 -5.7800 H 0 0 0 0 0 0 -0.9053 1.4472 -4.3933 H 0 0 0 0 0 0 -2.0146 2.1071 -2.3366 H 0 0 0 0 0 0 -1.1966 2.9616 -1.0883 H 0 0 0 0 0 0 1 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 16 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 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 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 27 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 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC02621671 > 33.8992 > 0.000117458 > 1 > ZINC02621671-622 $$$$ ZINC02622075 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -0.0679 1.6713 -0.7539 C 0 0 0 0 0 0 -0.1617 0.1646 -0.4764 C 0 0 0 0 0 0 0.1299 -0.1291 1.0045 C 0 0 0 0 0 0 0.7595 -0.6190 -1.4421 C 0 0 0 0 0 0 0.6557 -2.0688 -1.3260 N 0 0 0 0 0 0 -0.3801 -2.8039 -1.9103 C 0 0 0 0 0 0 -0.4707 -4.1734 -1.7924 C 0 0 0 0 0 0 0.5688 -4.8975 -1.0358 C 0 0 0 0 0 0 0.5666 -6.1166 -0.8415 O 0 0 0 0 0 0 1.6015 -4.1131 -0.4879 N 0 0 0 0 0 0 1.6712 -2.7157 -0.5809 C 0 0 0 0 0 0 2.5728 -2.0855 -0.0228 O 0 0 0 0 0 0 2.6283 -4.8036 0.2742 C 0 0 0 0 0 0 -1.5999 -4.9273 -2.4485 C 0 0 0 0 0 0 -2.6775 -4.3995 -2.7559 O 0 0 0 0 0 0 -1.4234 -6.4154 -2.7906 C 0 0 0 0 0 0 -2.4028 -6.8224 -3.7347 O 0 0 0 0 0 0 -2.3910 -8.0791 -4.1904 C 0 0 0 0 0 0 -1.5563 -8.9167 -3.8455 O 0 0 0 0 0 0 -3.4879 -8.3553 -5.1624 C 0 0 0 0 0 0 -4.4369 -7.3702 -5.5217 C 0 0 0 0 0 0 -5.4615 -7.6635 -6.4432 C 0 0 0 0 0 0 -5.5687 -8.9453 -7.0328 C 0 0 0 0 0 0 -4.6163 -9.9263 -6.6689 C 0 0 0 0 0 0 -3.5915 -9.6360 -5.7468 C 0 0 0 0 0 0 -6.5576 -9.2259 -7.9222 N 0 0 0 0 0 0 -6.5378 -10.4067 -8.7825 C 0 0 0 0 0 0 -7.7315 -8.3738 -8.0970 C 0 0 0 0 0 0 -1.3066 -2.0545 -2.6314 N 0 0 0 0 0 0 0.9402 2.0456 -0.5708 H 0 0 0 0 0 0 -0.3236 1.9004 -1.7889 H 0 0 0 0 0 0 -0.7507 2.2342 -0.1166 H 0 0 0 0 0 0 -1.1939 -0.1324 -0.6641 H 0 0 0 0 0 0 -0.5085 0.4647 1.6590 H 0 0 0 0 0 0 -0.0483 -1.1764 1.2482 H 0 0 0 0 0 0 1.1667 0.0977 1.2564 H 0 0 0 0 0 0 0.5352 -0.3877 -2.4838 H 0 0 0 0 0 0 1.8025 -0.3180 -1.3319 H 0 0 0 0 0 0 2.8794 -5.7356 -0.2351 H 0 0 0 0 0 0 3.5360 -4.2020 0.3309 H 0 0 0 0 0 0 2.2154 -4.9890 1.2665 H 0 0 0 0 0 0 -0.4261 -6.5828 -3.2002 H 0 0 0 0 0 0 -1.5276 -7.0124 -1.8838 H 0 0 0 0 0 0 -4.3924 -6.3774 -5.0970 H 0 0 0 0 0 0 -6.1571 -6.8779 -6.6942 H 0 0 0 0 0 0 -4.6599 -10.9223 -7.0813 H 0 0 0 0 0 0 -2.8816 -10.4089 -5.4877 H 0 0 0 0 0 0 -6.8106 -11.2969 -8.2142 H 0 0 0 0 0 0 -7.2312 -10.3160 -9.6195 H 0 0 0 0 0 0 -5.5449 -10.5599 -9.2075 H 0 0 0 0 0 0 -7.4757 -7.4871 -8.6783 H 0 0 0 0 0 0 -8.5413 -8.8920 -8.6120 H 0 0 0 0 0 0 -8.1237 -8.0519 -7.1313 H 0 0 0 0 0 0 -2.1735 -2.5136 -2.9086 H 0 0 0 0 0 0 -1.3798 -1.0569 -2.4967 H 0 0 0 0 0 0 1 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 37 1 0 0 0 4 38 1 0 0 0 5 11 1 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 14 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 39 1 0 0 0 13 40 1 0 0 0 13 41 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 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 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 46 1 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 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC02622075 > 29.8582 > 0.000102851 > 1 > ZINC02622075-623 $$$$ ZINC02622078 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 10.1400 6.7284 2.3506 C 0 0 0 0 0 0 8.8052 6.9111 3.0133 C 0 0 0 0 0 0 8.3604 8.0671 3.7393 C 0 0 0 0 0 0 8.8918 9.3299 4.0911 C 0 0 0 0 0 0 8.1322 10.2521 4.8459 C 0 0 0 0 0 0 6.8236 9.9299 5.2652 C 0 0 0 0 0 0 6.2702 8.6793 4.9283 C 0 0 0 0 0 0 7.0452 7.7809 4.1778 C 0 0 0 0 0 0 6.6865 6.5240 3.7525 O 0 0 0 0 0 0 7.7553 6.0094 3.0538 C 0 0 0 0 0 0 7.6404 4.6619 2.4823 C 0 0 0 0 0 0 8.5393 4.1278 1.8304 O 0 0 0 0 0 0 6.4613 4.0862 2.7403 O 0 0 0 0 0 0 6.2107 2.7785 2.2497 C 0 0 0 0 0 0 4.8129 2.3032 2.6769 C 0 0 0 0 0 0 4.2762 2.8961 3.6220 O 0 0 0 0 0 0 4.1501 1.1737 1.9294 C 0 0 0 0 0 0 2.7781 1.0469 1.9200 C 0 0 0 0 0 0 2.1275 0.0231 1.2216 N 0 0 0 0 0 0 2.8633 -0.9091 0.4528 C 0 0 0 0 0 0 2.3035 -1.8099 -0.1777 O 0 0 0 0 0 0 4.2586 -0.7724 0.4466 N 0 0 0 0 0 0 4.9650 0.2083 1.1672 C 0 0 0 0 0 0 6.1995 0.2035 1.1418 O 0 0 0 0 0 0 5.0500 -1.7244 -0.3136 C 0 0 0 0 0 0 0.6833 -0.1773 1.2188 C 0 0 0 0 0 0 -0.0411 0.3808 -0.0299 C 0 0 0 0 0 0 0.2061 1.8822 -0.2518 C 0 0 0 0 0 0 -1.5454 0.0857 0.0453 C 0 0 0 0 0 0 1.9475 1.9516 2.5759 N 0 0 0 0 0 0 10.0293 6.5619 1.2786 H 0 0 0 0 0 0 10.7782 7.6023 2.4816 H 0 0 0 0 0 0 10.6716 5.8703 2.7632 H 0 0 0 0 0 0 9.8915 9.5860 3.7758 H 0 0 0 0 0 0 8.5564 11.2128 5.1053 H 0 0 0 0 0 0 6.2483 10.6405 5.8431 H 0 0 0 0 0 0 5.2728 8.4046 5.2353 H 0 0 0 0 0 0 6.9610 2.0915 2.6437 H 0 0 0 0 0 0 6.2841 2.7796 1.1613 H 0 0 0 0 0 0 5.8038 -1.1693 -0.8751 H 0 0 0 0 0 0 5.5095 -2.4022 0.4072 H 0 0 0 0 0 0 4.4326 -2.2743 -1.0238 H 0 0 0 0 0 0 0.2837 0.2483 2.1369 H 0 0 0 0 0 0 0.5083 -1.2495 1.3343 H 0 0 0 0 0 0 0.3412 -0.1432 -0.9075 H 0 0 0 0 0 0 1.2657 2.0968 -0.3915 H 0 0 0 0 0 0 -0.3123 2.2373 -1.1429 H 0 0 0 0 0 0 -0.1455 2.4744 0.5931 H 0 0 0 0 0 0 -2.0589 0.4222 -0.8560 H 0 0 0 0 0 0 -1.7304 -0.9847 0.1439 H 0 0 0 0 0 0 -2.0085 0.5835 0.8977 H 0 0 0 0 0 0 0.9481 1.8284 2.6381 H 0 0 0 0 0 0 2.3571 2.6183 3.2289 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 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 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 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 38 1 0 0 0 14 39 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 26 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 40 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 29 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02622078 > 38.0559 > 0.000150287 > 1 > ZINC02622078-624 $$$$ ZINC02622084 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 9.4571 -3.0534 -3.3233 C 0 0 0 0 0 0 9.8927 -3.0039 -1.8501 C 0 0 0 0 0 0 9.6212 -1.7145 -1.2245 N 0 0 0 0 0 0 10.4777 -0.7172 -0.9023 C 0 0 0 0 0 0 9.8745 0.3065 -0.2888 N 0 0 0 0 0 0 8.5453 -0.0308 -0.2020 N 0 0 0 0 0 0 8.4484 -1.2377 -0.7595 C 0 0 0 0 0 0 6.9468 -2.1514 -0.8854 S 0 0 0 0 0 0 5.8757 -1.0709 0.1212 C 0 0 0 0 0 0 4.4314 -1.5842 0.2292 C 0 0 0 0 0 0 4.2320 -2.7834 -0.0029 O 0 0 0 0 0 0 3.3235 -0.6247 0.5780 C 0 0 0 0 0 0 2.0351 -0.8568 0.1495 C 0 0 0 0 0 0 0.9832 0.0197 0.4338 N 0 0 0 0 0 0 1.2133 1.2168 1.1552 C 0 0 0 0 0 0 0.3028 2.0100 1.4073 O 0 0 0 0 0 0 2.5276 1.4633 1.5782 N 0 0 0 0 0 0 3.6122 0.5936 1.3573 C 0 0 0 0 0 0 4.7168 0.8716 1.8333 O 0 0 0 0 0 0 2.8001 2.6723 2.3367 C 0 0 0 0 0 0 -0.3906 -0.2323 0.0155 C 0 0 0 0 0 0 -0.6865 0.1301 -1.4598 C 0 0 0 0 0 0 -0.4493 1.6162 -1.7753 C 0 0 0 0 0 0 -2.1193 -0.2758 -1.8322 C 0 0 0 0 0 0 1.6947 -1.9664 -0.6220 N 0 0 0 0 0 0 11.9169 -0.7224 -1.1492 C 0 0 0 0 0 0 12.8092 -0.5208 -0.0747 C 0 0 0 0 0 0 14.2008 -0.5305 -0.2946 C 0 0 0 0 0 0 14.7067 -0.7375 -1.5926 C 0 0 0 0 0 0 13.8211 -0.9294 -2.6707 C 0 0 0 0 0 0 12.4296 -0.9194 -2.4498 C 0 0 0 0 0 0 8.3814 -2.9074 -3.4262 H 0 0 0 0 0 0 9.9524 -2.2885 -3.9202 H 0 0 0 0 0 0 9.6969 -4.0217 -3.7633 H 0 0 0 0 0 0 10.9557 -3.2291 -1.7621 H 0 0 0 0 0 0 9.3742 -3.7772 -1.2819 H 0 0 0 0 0 0 5.8734 -0.0734 -0.3187 H 0 0 0 0 0 0 6.3016 -0.9890 1.1215 H 0 0 0 0 0 0 2.9026 2.3749 3.3811 H 0 0 0 0 0 0 3.7224 3.1156 1.9564 H 0 0 0 0 0 0 1.9996 3.4021 2.2155 H 0 0 0 0 0 0 -1.0771 0.2725 0.6970 H 0 0 0 0 0 0 -0.5688 -1.2902 0.2086 H 0 0 0 0 0 0 -0.0140 -0.4442 -2.0979 H 0 0 0 0 0 0 0.5951 1.8938 -1.6332 H 0 0 0 0 0 0 -0.7030 1.8463 -2.8103 H 0 0 0 0 0 0 -1.0536 2.2589 -1.1338 H 0 0 0 0 0 0 -2.3260 -0.0752 -2.8840 H 0 0 0 0 0 0 -2.2858 -1.3402 -1.6644 H 0 0 0 0 0 0 -2.8530 0.2727 -1.2401 H 0 0 0 0 0 0 0.7354 -2.2080 -0.8197 H 0 0 0 0 0 0 2.3668 -2.7277 -0.7067 H 0 0 0 0 0 0 12.4207 -0.3556 0.9205 H 0 0 0 0 0 0 14.8789 -0.3749 0.5322 H 0 0 0 0 0 0 15.7741 -0.7417 -1.7618 H 0 0 0 0 0 0 14.2095 -1.0784 -3.6680 H 0 0 0 0 0 0 11.7564 -1.0523 -3.2826 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 7 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 7 2 0 0 0 7 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 11 2 0 0 0 10 12 1 0 0 0 12 18 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 21 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 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 23 1 0 0 0 22 24 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 31 2 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC02622084 > 51.5942 > 9.42245e-05 > 1 > ZINC02622084-625 $$$$ ZINC02624714 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 1.6519 7.0150 9.6605 C 0 0 0 0 0 0 0.7875 6.7639 8.4159 C 0 0 0 0 0 0 1.5997 6.0170 7.3444 C 0 0 0 0 0 0 -0.5092 6.0211 8.7964 C 0 0 0 0 0 0 -1.5424 5.9426 7.6529 C 0 0 0 0 0 0 -2.8931 5.2967 8.0479 C 0 0 1 0 0 0 -3.6971 4.9092 6.8102 C 0 0 0 0 0 0 -4.2043 5.7168 6.0321 O 0 0 0 0 0 0 -3.7783 3.5800 6.7507 N 0 0 0 0 0 0 -3.2335 3.0105 7.8313 C 0 0 0 0 0 0 -3.2321 1.8133 8.1024 O 0 0 0 0 0 0 -2.7091 3.9671 8.6005 N 0 0 0 0 0 0 -4.5341 2.8486 5.7337 C 0 0 0 0 0 0 -3.6240 2.4189 4.5785 C 0 0 0 0 0 0 -2.4363 2.7422 4.5740 O 0 0 0 0 0 0 -4.2216 1.7084 3.6074 N 0 0 0 0 0 0 -3.6597 1.1598 2.4202 C 0 0 0 0 0 0 -2.2821 0.8821 2.2582 C 0 0 0 0 0 0 -1.7901 0.3174 1.0652 C 0 0 0 0 0 0 -2.6978 0.0194 0.0184 C 0 0 0 0 0 0 -4.0827 0.2787 0.1676 C 0 0 0 0 0 0 -4.5463 0.8423 1.3715 C 0 0 0 0 0 0 -5.0329 0.0136 -0.7956 O 0 0 0 0 0 0 -4.6037 -0.5365 -2.0326 C 0 0 0 0 0 0 -0.4323 0.0856 1.0042 O 0 0 0 0 0 0 0.1094 -0.4543 -0.1918 C 0 0 0 0 0 0 -3.7279 6.1789 8.9984 C 0 0 0 0 0 0 1.9646 6.0786 10.1239 H 0 0 0 0 0 0 2.5522 7.5766 9.4086 H 0 0 0 0 0 0 1.1094 7.5922 10.4100 H 0 0 0 0 0 0 0.5149 7.7396 8.0101 H 0 0 0 0 0 0 2.5307 6.5397 7.1226 H 0 0 0 0 0 0 1.8573 5.0084 7.6694 H 0 0 0 0 0 0 1.0537 5.9344 6.4048 H 0 0 0 0 0 0 -0.9646 6.5329 9.6443 H 0 0 0 0 0 0 -0.2608 5.0184 9.1461 H 0 0 0 0 0 0 -1.1114 5.3848 6.8196 H 0 0 0 0 0 0 -1.7296 6.9452 7.2645 H 0 0 0 0 0 0 -2.2267 3.7748 9.4628 H 0 0 0 0 0 0 -5.3428 3.4668 5.3407 H 0 0 0 0 0 0 -5.0004 1.9641 6.1709 H 0 0 0 0 0 0 -5.2161 1.5904 3.7108 H 0 0 0 0 0 0 -1.5738 1.0881 3.0470 H 0 0 0 0 0 0 -2.3314 -0.4132 -0.8972 H 0 0 0 0 0 0 -5.6039 1.0362 1.4739 H 0 0 0 0 0 0 -3.9089 0.1297 -2.5458 H 0 0 0 0 0 0 -5.4672 -0.6754 -2.6830 H 0 0 0 0 0 0 -4.1358 -1.5121 -1.8942 H 0 0 0 0 0 0 -0.0718 0.2024 -1.0438 H 0 0 0 0 0 0 1.1886 -0.5595 -0.0813 H 0 0 0 0 0 0 -0.2979 -1.4440 -0.4025 H 0 0 0 0 0 0 -4.7309 5.7757 9.1465 H 0 0 0 0 0 0 -3.2649 6.2675 9.9807 H 0 0 0 0 0 0 -3.8423 7.1858 8.5944 H 0 0 0 0 0 0 1 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 37 1 0 0 0 5 38 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 27 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 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 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 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 25 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC02624714 > 6_S_12_7_5_27 > -22.8713 > 9.01191e-05 > 1 > 6_S_12_7_5_27 > 6_S_12_7_5_27 > ZINC02624714-626 $$$$ ZINC02624715 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.6902 -2.7562 3.6023 C 0 0 0 0 0 0 0.9557 -1.2482 3.4812 C 0 0 0 0 0 0 2.4681 -0.9758 3.4219 C 0 0 0 0 0 0 0.2021 -0.6596 2.2714 C 0 0 0 0 0 0 0.2166 0.8826 2.2169 C 0 0 0 0 0 0 -0.6087 1.4948 1.0589 C 0 0 2 0 0 0 -0.8072 2.9940 1.2622 C 0 0 0 0 0 0 0.0945 3.8285 1.1897 O 0 0 0 0 0 0 -2.1004 3.2285 1.4854 N 0 0 0 0 0 0 -2.8262 2.1123 1.3583 C 0 0 0 0 0 0 -4.0493 2.0274 1.4197 O 0 0 0 0 0 0 -2.0016 1.0905 1.1182 N 0 0 0 0 0 0 -2.6770 4.5625 1.6544 C 0 0 0 0 0 0 -2.8123 4.9159 3.1390 C 0 0 0 0 0 0 -2.3451 4.1676 3.9973 O 0 0 0 0 0 0 -3.4713 6.0566 3.4028 N 0 0 0 0 0 0 -3.7542 6.6599 4.6606 C 0 0 0 0 0 0 -4.8099 7.5926 4.7081 C 0 0 0 0 0 0 -5.1483 8.2533 5.9043 C 0 0 0 0 0 0 -4.4020 7.9776 7.0768 C 0 0 0 0 0 0 -3.3270 7.0545 7.0485 C 0 0 0 0 0 0 -3.0118 6.4071 5.8379 C 0 0 0 0 0 0 -2.5457 6.7400 8.1402 O 0 0 0 0 0 0 -2.8494 7.3461 9.3875 C 0 0 0 0 0 0 -6.2020 9.1402 5.8424 O 0 0 0 0 0 0 -6.5896 9.8109 7.0327 C 0 0 0 0 0 0 -0.0063 1.1970 -0.3290 C 0 0 0 0 0 0 1.0533 -3.2966 2.7274 H 0 0 0 0 0 0 1.1853 -3.1746 4.4794 H 0 0 0 0 0 0 -0.3757 -2.9639 3.7030 H 0 0 0 0 0 0 0.5658 -0.7787 4.3862 H 0 0 0 0 0 0 2.9102 -1.3758 2.5089 H 0 0 0 0 0 0 2.6899 0.0904 3.4615 H 0 0 0 0 0 0 2.9822 -1.4359 4.2665 H 0 0 0 0 0 0 -0.8329 -0.9998 2.3138 H 0 0 0 0 0 0 0.6177 -1.0699 1.3506 H 0 0 0 0 0 0 1.2434 1.2400 2.1324 H 0 0 0 0 0 0 -0.1482 1.2708 3.1705 H 0 0 0 0 0 0 -2.3213 0.1433 1.0009 H 0 0 0 0 0 0 -2.0539 5.3141 1.1670 H 0 0 0 0 0 0 -3.6577 4.6129 1.1786 H 0 0 0 0 0 0 -3.8654 6.5209 2.6010 H 0 0 0 0 0 0 -5.3859 7.8099 3.8207 H 0 0 0 0 0 0 -4.6501 8.4782 7.9974 H 0 0 0 0 0 0 -2.1802 5.7182 5.8371 H 0 0 0 0 0 0 -2.1540 6.9804 10.1429 H 0 0 0 0 0 0 -2.7433 8.4306 9.3400 H 0 0 0 0 0 0 -3.8577 7.0936 9.7187 H 0 0 0 0 0 0 -6.9023 9.1058 7.8041 H 0 0 0 0 0 0 -5.7836 10.4366 7.4182 H 0 0 0 0 0 0 -7.4374 10.4616 6.8188 H 0 0 0 0 0 0 -0.0714 0.1384 -0.5790 H 0 0 0 0 0 0 1.0465 1.4811 -0.3650 H 0 0 0 0 0 0 -0.5167 1.7509 -1.1184 H 0 0 0 0 0 0 1 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 37 1 0 0 0 5 38 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 27 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 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 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 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 25 1 0 0 0 20 21 2 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC02624715 > 6_R_12_7_5_27 > -22.8129 > 0.00010968 > 1 > 6_R_12_7_5_27 > 6_R_12_7_5_27 > ZINC02624715-627 $$$$ ZINC02626268 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 1.8190 -4.3243 -0.4296 C 0 0 0 0 0 0 1.8160 -2.8699 0.0729 C 0 0 0 0 0 0 2.2484 -1.8456 -0.9861 C 0 0 0 0 0 0 2.5554 -2.2291 -2.1152 O 0 0 0 0 0 0 2.2745 -0.4080 -0.5833 C 0 0 0 0 0 0 2.6673 0.5645 -1.5296 C 0 0 0 0 0 0 2.7038 1.9292 -1.1848 C 0 0 0 0 0 0 2.3502 2.3561 0.1091 C 0 0 0 0 0 0 1.9556 1.3852 1.0619 C 0 0 0 0 0 0 1.9186 0.0189 0.7182 C 0 0 0 0 0 0 2.4150 3.7088 0.3582 O 0 0 0 0 0 0 2.0602 4.1731 1.6592 C 0 0 0 0 0 0 2.2004 5.6966 1.7214 C 0 0 0 0 0 0 1.9196 6.3112 2.7507 O 0 0 0 0 0 0 2.6342 6.3268 0.6273 N 0 0 0 0 0 0 2.7743 7.7202 0.6312 N 0 0 0 0 0 0 3.1383 8.3579 -0.4837 C 0 0 0 0 0 0 3.4051 7.7588 -1.5254 O 0 0 0 0 0 0 3.2799 9.8476 -0.3779 C 0 0 0 0 0 0 2.4357 10.6015 0.4680 C 0 0 0 0 0 0 2.5691 12.0084 0.5512 C 0 0 0 0 0 0 3.5503 12.6520 -0.2353 C 0 0 0 0 0 0 4.3936 11.9159 -1.0986 C 0 0 0 0 0 0 4.2436 10.5103 -1.1658 C 0 0 0 0 0 0 5.3225 12.6235 -1.8341 O 0 0 0 0 0 0 6.1869 11.9054 -2.7014 C 0 0 0 0 0 0 3.6900 14.0126 -0.1448 O 0 0 0 0 0 0 2.9862 14.7126 -1.1561 C 0 0 0 0 0 0 1.7825 12.8075 1.3554 O 0 0 0 0 0 0 0.8201 12.1889 2.1956 C 0 0 0 0 0 0 2.8144 -4.6272 -0.7572 H 0 0 0 0 0 0 1.5055 -5.0091 0.3580 H 0 0 0 0 0 0 1.1385 -4.4526 -1.2725 H 0 0 0 0 0 0 2.4849 -2.7815 0.9287 H 0 0 0 0 0 0 0.8152 -2.6075 0.4153 H 0 0 0 0 0 0 2.9444 0.2662 -2.5317 H 0 0 0 0 0 0 3.0071 2.6567 -1.9239 H 0 0 0 0 0 0 1.6751 1.6605 2.0671 H 0 0 0 0 0 0 1.6121 -0.6878 1.4747 H 0 0 0 0 0 0 1.0277 3.9105 1.8939 H 0 0 0 0 0 0 2.7120 3.7347 2.4162 H 0 0 0 0 0 0 2.8788 5.9071 -0.2628 H 0 0 0 0 0 0 2.5783 8.1173 1.5408 H 0 0 0 0 0 0 1.6800 10.0890 1.0422 H 0 0 0 0 0 0 4.8634 9.9124 -1.8175 H 0 0 0 0 0 0 6.8037 11.1939 -2.1508 H 0 0 0 0 0 0 5.6275 11.3780 -3.4753 H 0 0 0 0 0 0 6.8575 12.6053 -3.1997 H 0 0 0 0 0 0 3.3548 14.4567 -2.1503 H 0 0 0 0 0 0 1.9178 14.4963 -1.1130 H 0 0 0 0 0 0 3.1175 15.7853 -1.0159 H 0 0 0 0 0 0 0.0623 11.6630 1.6135 H 0 0 0 0 0 0 1.2877 11.4952 2.8956 H 0 0 0 0 0 0 0.3116 12.9544 2.7817 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 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 36 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 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 17 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 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02626268 > 11.6976 > 5.62545e-05 > 1 > ZINC02626268-628 $$$$ ZINC02628391 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -0.0916 0.6101 -0.2020 C 0 0 0 0 0 0 -1.2956 1.3288 -0.0642 C 0 0 0 0 0 0 -1.3068 2.7395 -0.1924 C 0 0 0 0 0 0 -0.0952 3.4043 -0.4634 C 0 0 0 0 0 0 1.1095 2.6876 -0.6019 C 0 0 0 0 0 0 1.1235 1.2800 -0.4602 C 0 0 0 0 0 0 2.3926 0.4889 -0.6183 C 0 0 0 0 0 0 2.3545 -0.6692 -1.0316 O 0 0 0 0 0 0 3.5038 1.1358 -0.2309 N 0 0 0 0 0 0 4.8018 0.7249 -0.2284 C 0 0 0 0 0 0 5.9103 1.5471 -0.1119 C 0 0 0 0 0 0 7.1522 0.8173 -0.0481 C 0 0 0 0 0 0 6.9692 -0.5360 -0.1706 C 0 0 0 0 0 0 5.2951 -0.9536 -0.3419 S 0 0 0 0 0 0 8.0393 -1.5778 -0.1419 C 0 0 0 0 0 0 9.4421 -0.9648 -0.2880 C 0 0 0 0 0 0 9.5792 0.3255 0.5411 C 0 0 0 0 0 0 8.5389 1.3897 0.1346 C 0 0 0 0 0 0 5.7832 3.0397 -0.0267 C 0 0 0 0 0 0 4.8335 3.6067 0.5052 O 0 0 0 0 0 0 6.7141 3.7378 -0.6644 N 0 0 0 0 0 0 -2.4338 3.5230 -0.0767 O 0 0 0 0 0 0 -3.6717 2.8846 0.2062 C 0 0 0 0 0 0 -4.7749 3.9492 0.2914 C 0 0 1 0 0 0 -4.6632 4.6804 -0.5117 H 0 0 0 0 0 0 -6.1906 3.3757 0.2747 C 0 0 0 0 0 0 -7.0183 4.4385 0.9839 C 0 0 0 0 0 0 -5.9769 5.3190 1.6797 C 0 0 0 0 0 0 -4.7544 4.6088 1.5480 O 0 0 0 0 0 0 -0.0988 -0.4670 -0.1076 H 0 0 0 0 0 0 -2.1965 0.7706 0.1378 H 0 0 0 0 0 0 -0.0942 4.4794 -0.5686 H 0 0 0 0 0 0 2.0148 3.2344 -0.8235 H 0 0 0 0 0 0 3.3557 2.0833 0.0907 H 0 0 0 0 0 0 7.8686 -2.3170 -0.9256 H 0 0 0 0 0 0 7.9761 -2.1153 0.8049 H 0 0 0 0 0 0 9.6176 -0.7237 -1.3373 H 0 0 0 0 0 0 10.2033 -1.6938 -0.0080 H 0 0 0 0 0 0 10.5872 0.7329 0.4574 H 0 0 0 0 0 0 9.4369 0.0749 1.5934 H 0 0 0 0 0 0 8.8662 1.8467 -0.7993 H 0 0 0 0 0 0 8.5342 2.1833 0.8829 H 0 0 0 0 0 0 7.4361 3.2537 -1.1706 H 0 0 0 0 0 0 6.6365 4.7418 -0.6677 H 0 0 0 0 0 0 -3.9053 2.1906 -0.6027 H 0 0 0 0 0 0 -3.6226 2.3186 1.1378 H 0 0 0 0 0 0 -6.5439 3.1618 -0.7344 H 0 0 0 0 0 0 -6.2231 2.4474 0.8468 H 0 0 0 0 0 0 -7.7043 3.9849 1.7001 H 0 0 0 0 0 0 -7.6076 5.0267 0.2795 H 0 0 0 0 0 0 -6.2137 5.5025 2.7281 H 0 0 0 0 0 0 -5.8891 6.2834 1.1768 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 22 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 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 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 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 29 1 0 0 0 24 26 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 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC02628391 > 24_R_29_23_26_25 > 16.9318 > 6.27731e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC02628391-629 $$$$ ZINC02628392 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.5239 1.2383 2.4600 C 0 0 0 0 0 0 4.1379 1.0411 2.3061 C 0 0 0 0 0 0 3.4662 1.5002 1.1568 C 0 0 0 0 0 0 4.2125 2.1628 0.1511 C 0 0 0 0 0 0 5.5994 2.3612 0.3032 C 0 0 0 0 0 0 6.2670 1.9107 1.4668 C 0 0 0 0 0 0 7.7483 2.1007 1.6438 C 0 0 0 0 0 0 8.4040 1.2957 2.3035 O 0 0 0 0 0 0 8.2383 3.2125 1.0720 N 0 0 0 0 0 0 9.5104 3.6967 1.0455 C 0 0 0 0 0 0 9.9915 4.6600 0.1745 C 0 0 0 0 0 0 11.3551 5.0404 0.4491 C 0 0 0 0 0 0 11.8987 4.3234 1.4837 C 0 0 0 0 0 0 10.7684 3.1948 2.1583 S 0 0 0 0 0 0 13.2823 4.4685 2.0275 C 0 0 0 0 0 0 14.1832 5.2936 1.0936 C 0 0 0 0 0 0 13.4324 6.5098 0.5207 C 0 0 0 0 0 0 12.1697 6.0957 -0.2628 C 0 0 0 0 0 0 9.1344 5.2475 -0.9081 C 0 0 0 0 0 0 7.9218 5.4047 -0.7989 O 0 0 0 0 0 0 9.7449 5.4948 -2.0599 N 0 0 0 0 0 0 2.1110 1.2623 1.0913 O 0 0 0 0 0 0 1.4026 1.7059 -0.0580 C 0 0 0 0 0 0 -0.0789 1.3320 0.0938 C 0 0 2 0 0 0 -0.1790 0.3229 0.4990 H 0 0 0 0 0 0 -0.8835 1.4515 -1.1991 C 0 0 0 0 0 0 -2.3105 1.6707 -0.7162 C 0 0 0 0 0 0 -2.1507 2.0482 0.7590 C 0 0 0 0 0 0 -0.7567 2.2559 0.9313 O 0 0 0 0 0 0 6.0205 0.8727 3.3481 H 0 0 0 0 0 0 3.5815 0.5299 3.0781 H 0 0 0 0 0 0 3.7452 2.5278 -0.7503 H 0 0 0 0 0 0 6.1409 2.8584 -0.4887 H 0 0 0 0 0 0 7.5606 3.7666 0.5657 H 0 0 0 0 0 0 13.7237 3.4870 2.2052 H 0 0 0 0 0 0 13.2241 4.9585 3.0001 H 0 0 0 0 0 0 14.5079 4.6637 0.2643 H 0 0 0 0 0 0 15.0880 5.6025 1.6182 H 0 0 0 0 0 0 14.0899 7.1063 -0.1125 H 0 0 0 0 0 0 13.1389 7.1548 1.3504 H 0 0 0 0 0 0 12.4819 5.7151 -1.2352 H 0 0 0 0 0 0 11.5670 6.9841 -0.4566 H 0 0 0 0 0 0 10.7218 5.2761 -2.1586 H 0 0 0 0 0 0 9.1938 5.8484 -2.8248 H 0 0 0 0 0 0 1.8102 1.2073 -0.9388 H 0 0 0 0 0 0 1.5057 2.7832 -0.1973 H 0 0 0 0 0 0 -0.5525 2.3238 -1.7644 H 0 0 0 0 0 0 -0.7792 0.5754 -1.8397 H 0 0 0 0 0 0 -2.7969 2.4646 -1.2838 H 0 0 0 0 0 0 -2.9131 0.7674 -0.8166 H 0 0 0 0 0 0 -2.7172 2.9399 1.0293 H 0 0 0 0 0 0 -2.4754 1.2302 1.4040 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 22 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 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 12 18 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 41 1 0 0 0 18 42 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 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 29 1 0 0 0 24 26 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 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC02628392 > 24_S_29_23_26_25 > 17.2214 > 8.96594e-05 > 1 > 24_S_29_23_26_25 > 24_S_29_23_26_25 > ZINC02628392-630 $$$$ ZINC02631797 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.7028 7.1616 4.1729 C 0 0 0 0 0 0 1.2943 7.2916 2.6953 C 0 0 2 0 0 0 0.3586 7.8536 2.6608 H 0 0 0 0 0 0 1.0636 5.9199 2.0160 C 0 0 0 0 0 0 1.3386 4.8791 2.6118 O 0 0 0 0 0 0 0.5496 5.9553 0.7744 N 0 0 0 0 0 0 0.3893 4.8971 -0.1544 C 0 0 0 0 0 0 0.1006 3.5677 0.2290 C 0 0 0 0 0 0 -0.0588 2.5708 -0.7514 C 0 0 0 0 0 0 0.0653 2.8951 -2.1163 C 0 0 0 0 0 0 0.3455 4.2221 -2.5170 C 0 0 0 0 0 0 0.4964 5.2171 -1.5237 C 0 0 0 0 0 0 0.4824 4.5646 -3.9468 N 0 3 0 0 0 0 0.3020 3.6776 -4.7748 O 0 0 0 0 0 0 0.7727 5.7200 -4.2420 O 0 5 0 0 0 0 2.3353 8.0108 2.0247 O 0 0 0 0 0 0 2.1136 8.6424 0.8469 C 0 0 0 0 0 0 0.9948 8.7188 0.3330 O 0 0 0 0 0 0 3.3660 9.1656 0.2318 C 0 0 0 0 0 0 4.4002 9.6337 1.0728 C 0 0 0 0 0 0 5.6049 10.1467 0.5385 C 0 0 0 0 0 0 5.7781 10.1903 -0.8609 C 0 0 0 0 0 0 4.7473 9.7109 -1.7059 C 0 0 0 0 0 0 3.5391 9.1915 -1.1763 C 0 0 0 0 0 0 2.5316 8.6800 -1.9733 O 0 0 0 0 0 0 2.6841 8.7013 -3.3856 C 0 0 0 0 0 0 6.9726 10.7045 -1.3241 O 0 0 0 0 0 0 7.1897 10.7743 -2.7249 C 0 0 0 0 0 0 6.6433 10.6211 1.3131 O 0 0 0 0 0 0 6.5287 10.5458 2.7259 C 0 0 0 0 0 0 0.9495 6.6155 4.7419 H 0 0 0 0 0 0 2.6473 6.6258 4.2760 H 0 0 0 0 0 0 1.8219 8.1414 4.6346 H 0 0 0 0 0 0 0.4320 6.8936 0.4047 H 0 0 0 0 0 0 -0.0040 3.2975 1.2704 H 0 0 0 0 0 0 -0.2751 1.5548 -0.4537 H 0 0 0 0 0 0 -0.0549 2.1193 -2.8593 H 0 0 0 0 0 0 0.7128 6.2343 -1.8211 H 0 0 0 0 0 0 4.2474 9.6028 2.1403 H 0 0 0 0 0 0 4.8911 9.7357 -2.7721 H 0 0 0 0 0 0 2.8021 9.7189 -3.7603 H 0 0 0 0 0 0 3.5320 8.0939 -3.7046 H 0 0 0 0 0 0 1.7896 8.2849 -3.8485 H 0 0 0 0 0 0 7.1759 9.7834 -3.1805 H 0 0 0 0 0 0 6.4493 11.4099 -3.2125 H 0 0 0 0 0 0 8.1712 11.2090 -2.9138 H 0 0 0 0 0 0 7.4407 10.9329 3.1803 H 0 0 0 0 0 0 5.6974 11.1501 3.0910 H 0 0 0 0 0 0 6.4051 9.5156 3.0624 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 16 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 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 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 29 1 0 0 0 22 23 2 0 0 0 22 27 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 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 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC02631797 > 2_R_16_4_1_3 > 13.2973 > 8.92562e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC02631797-631 $$$$ ZINC02632167 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 7.4700 11.1643 3.9563 C 0 0 0 0 0 0 8.0340 10.0733 4.8726 C 0 0 0 0 0 0 7.8977 8.6928 4.2608 C 0 0 0 0 0 0 8.9256 8.1726 3.4493 C 0 0 0 0 0 0 8.7968 6.8913 2.8784 C 0 0 0 0 0 0 7.6395 6.1130 3.1083 C 0 0 0 0 0 0 6.6102 6.6438 3.9235 C 0 0 0 0 0 0 6.7393 7.9251 4.4945 C 0 0 0 0 0 0 7.5346 4.7609 2.4883 C 0 0 0 0 0 0 8.4142 4.2601 1.7859 O 0 0 0 0 0 0 6.3801 4.1466 2.7680 O 0 0 0 0 0 0 6.1430 2.8445 2.2541 C 0 0 0 0 0 0 4.7393 2.3615 2.6530 C 0 0 0 0 0 0 4.1697 2.9735 3.5670 O 0 0 0 0 0 0 4.1097 1.2060 1.9149 C 0 0 0 0 0 0 2.7405 1.0506 1.8884 C 0 0 0 0 0 0 2.1206 0.0025 1.1982 N 0 0 0 0 0 0 2.8855 -0.9270 0.4551 C 0 0 0 0 0 0 2.3526 -1.8485 -0.1687 O 0 0 0 0 0 0 4.2777 -0.7626 0.4668 N 0 0 0 0 0 0 4.9540 0.2442 1.1800 C 0 0 0 0 0 0 6.1885 0.2633 1.1704 O 0 0 0 0 0 0 5.0995 -1.7099 -0.2667 C 0 0 0 0 0 0 0.6808 -0.2275 1.1788 C 0 0 0 0 0 0 -0.0372 0.2959 -0.0885 C 0 0 0 0 0 0 0.1825 1.7983 -0.3313 C 0 0 0 0 0 0 -1.5362 -0.0288 -0.0291 C 0 0 0 0 0 0 1.8817 1.9476 2.5178 N 0 0 0 0 0 0 7.5761 12.1494 4.4108 H 0 0 0 0 0 0 7.9910 11.1803 2.9985 H 0 0 0 0 0 0 6.4106 11.0004 3.7569 H 0 0 0 0 0 0 7.5209 10.0929 5.8349 H 0 0 0 0 0 0 9.0857 10.2712 5.0840 H 0 0 0 0 0 0 9.8163 8.7543 3.2597 H 0 0 0 0 0 0 9.5947 6.5063 2.2586 H 0 0 0 0 0 0 5.7117 6.0761 4.1211 H 0 0 0 0 0 0 5.9437 8.3164 5.1120 H 0 0 0 0 0 0 6.8913 2.1583 2.6528 H 0 0 0 0 0 0 6.2321 2.8572 1.1668 H 0 0 0 0 0 0 5.8401 -1.1462 -0.8372 H 0 0 0 0 0 0 5.5747 -2.3567 0.4722 H 0 0 0 0 0 0 4.5025 -2.2951 -0.9660 H 0 0 0 0 0 0 0.2597 0.2040 2.0845 H 0 0 0 0 0 0 0.5259 -1.3011 1.3091 H 0 0 0 0 0 0 0.3677 -0.2341 -0.9521 H 0 0 0 0 0 0 1.2394 2.0323 -0.4600 H 0 0 0 0 0 0 -0.3302 2.1282 -1.2353 H 0 0 0 0 0 0 -0.1931 2.3967 0.4987 H 0 0 0 0 0 0 -2.0438 0.2828 -0.9426 H 0 0 0 0 0 0 -1.7008 -1.1010 0.0842 H 0 0 0 0 0 0 -2.0212 0.4729 0.8088 H 0 0 0 0 0 0 0.8833 1.8086 2.5615 H 0 0 0 0 0 0 2.2667 2.6368 3.1620 H 0 0 0 0 0 0 1 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 10 2 0 0 0 9 11 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 21 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 24 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 40 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 27 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02632167 > 27.1759 > 0.000141651 > 1 > ZINC02632167-632 $$$$ ZINC02636049 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -7.1242 -1.7102 -7.1291 C 0 0 0 0 0 0 -6.2006 -1.2215 -8.2259 C 0 0 0 0 0 0 -5.4914 -2.1449 -9.0183 C 0 0 0 0 0 0 -4.6365 -1.6914 -10.0410 C 0 0 0 0 0 0 -4.4760 -0.3097 -10.2863 C 0 0 0 0 0 0 -5.1929 0.6202 -9.4867 C 0 0 0 0 0 0 -6.0503 0.1593 -8.4653 C 0 0 0 0 0 0 -5.0419 2.4083 -9.7015 S 0 0 0 0 0 0 -5.9092 3.1056 -8.7399 O 0 0 0 0 0 0 -5.0698 2.7495 -11.1307 O 0 0 0 0 0 0 -3.4286 2.7577 -9.2022 N 0 0 0 0 0 0 -2.7636 2.3434 -8.1098 C 0 0 0 0 0 0 -1.3568 2.2630 -8.1565 C 0 0 0 0 0 0 -0.6311 1.8251 -7.0315 C 0 0 0 0 0 0 -1.2982 1.4783 -5.8373 C 0 0 0 0 0 0 -2.7094 1.5554 -5.7931 C 0 0 0 0 0 0 -3.4348 1.9922 -6.9186 C 0 0 0 0 0 0 -0.5075 1.0004 -4.6534 C 0 0 0 0 0 0 0.5502 0.3913 -4.7953 O 0 0 0 0 0 0 -0.9985 1.3432 -3.4583 N 0 0 0 0 0 0 -0.3611 1.0174 -2.1908 C 0 0 0 0 0 0 -1.1797 1.5439 -0.9962 C 0 0 0 0 0 0 -0.5354 1.1183 0.3383 C 0 0 0 0 0 0 -1.3385 1.6246 1.5476 C 0 0 0 0 0 0 -1.5132 3.1497 1.4986 C 0 0 0 0 0 0 -2.1605 3.5879 0.1764 C 0 0 0 0 0 0 -1.3599 3.0786 -1.0338 C 0 0 0 0 0 0 -3.5424 0.1287 -11.4022 C 0 0 0 0 0 0 -8.1128 -1.9230 -7.5369 H 0 0 0 0 0 0 -6.7371 -2.6219 -6.6730 H 0 0 0 0 0 0 -7.2313 -0.9613 -6.3437 H 0 0 0 0 0 0 -5.6010 -3.2067 -8.8473 H 0 0 0 0 0 0 -4.1027 -2.4166 -10.6385 H 0 0 0 0 0 0 -6.5926 0.8766 -7.8667 H 0 0 0 0 0 0 -2.8779 3.1616 -9.9406 H 0 0 0 0 0 0 -0.8189 2.5249 -9.0561 H 0 0 0 0 0 0 0.4468 1.7551 -7.0824 H 0 0 0 0 0 0 -3.2502 1.2733 -4.9019 H 0 0 0 0 0 0 -4.5107 2.0586 -6.8511 H 0 0 0 0 0 0 -1.8412 1.8938 -3.4406 H 0 0 0 0 0 0 0.6463 1.4382 -2.1769 H 0 0 0 0 0 0 -0.2480 -0.0663 -2.1217 H 0 0 0 0 0 0 -2.1696 1.0860 -1.0424 H 0 0 0 0 0 0 -0.4563 0.0313 0.3853 H 0 0 0 0 0 0 0.4847 1.5016 0.3948 H 0 0 0 0 0 0 -2.3173 1.1433 1.5663 H 0 0 0 0 0 0 -0.8375 1.3379 2.4731 H 0 0 0 0 0 0 -0.5421 3.6343 1.6103 H 0 0 0 0 0 0 -2.1217 3.4828 2.3403 H 0 0 0 0 0 0 -2.2341 4.6756 0.1424 H 0 0 0 0 0 0 -3.1824 3.2093 0.1262 H 0 0 0 0 0 0 -0.3819 3.5622 -1.0513 H 0 0 0 0 0 0 -1.8677 3.3870 -1.9478 H 0 0 0 0 0 0 -2.8004 0.8376 -11.0375 H 0 0 0 0 0 0 -3.0035 -0.7192 -11.8253 H 0 0 0 0 0 0 -4.1060 0.5969 -12.2097 H 0 0 0 0 0 0 1 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 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 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 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 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 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 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC02636049 > 1.1798 > 7.20004e-05 > 1 > ZINC02636049-633 $$$$ ZINC02636305 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.5358 6.4507 9.5955 C 0 0 0 0 0 0 -1.4720 5.2366 9.6180 C 0 0 0 0 0 0 -2.9514 5.6291 9.4945 C 0 0 0 0 0 0 -3.8635 4.4176 9.5217 C 0 0 0 0 0 0 -4.5958 4.0889 10.6123 C 0 0 0 0 0 0 -5.4667 2.9171 10.5853 C 0 0 0 0 0 0 -6.1603 2.5450 11.5274 O 0 0 0 0 0 0 -5.4646 2.2418 9.4203 N 0 0 0 0 0 0 -6.0539 1.4274 9.3655 H 0 0 0 0 0 0 -4.7047 2.6086 8.3121 C 0 0 0 0 0 0 -3.9371 3.6516 8.3518 N 0 0 0 0 0 0 -4.9746 1.4580 6.9466 S 0 0 0 0 0 0 -3.8650 2.1963 5.7095 C 0 0 0 0 0 0 -3.8522 1.4420 4.3806 C 0 0 0 0 0 0 -4.5873 0.4714 4.1928 O 0 0 0 0 0 0 -2.9120 1.9696 3.3538 C 0 0 0 0 0 0 -2.1057 3.1409 3.4228 C 0 0 0 0 0 0 -1.4158 3.2647 2.2538 C 0 0 0 0 0 0 -1.7730 2.1975 1.4398 N 0 0 0 0 0 0 -2.6762 1.3845 2.1291 C 0 0 0 0 0 0 -3.2183 0.1216 1.5160 C 0 0 0 0 0 0 -1.2682 1.9826 0.0833 C 0 0 0 0 0 0 0.1456 1.4149 0.0609 C 0 0 0 0 0 0 0.5391 0.3989 0.9747 C 0 0 0 0 0 0 1.8500 -0.1294 0.9529 C 0 0 0 0 0 0 2.7447 0.3803 -0.0001 C 0 0 0 0 0 0 2.3692 1.3637 -0.8908 C 0 0 0 0 0 0 1.0742 1.9051 -0.8902 C 0 0 0 0 0 0 3.4168 1.6726 -1.6959 O 0 0 0 0 0 0 4.4750 0.8462 -1.2821 C 0 0 0 0 0 0 4.0402 0.0402 -0.2171 O 0 0 0 0 0 0 -0.4372 4.3129 1.8293 C 0 0 0 0 0 0 -0.6376 7.0101 8.6651 H 0 0 0 0 0 0 -0.7498 7.1303 10.4210 H 0 0 0 0 0 0 0.5057 6.1402 9.6833 H 0 0 0 0 0 0 -1.3186 4.6785 10.5426 H 0 0 0 0 0 0 -1.2051 4.5604 8.8045 H 0 0 0 0 0 0 -3.1188 6.1708 8.5624 H 0 0 0 0 0 0 -3.2268 6.3120 10.2996 H 0 0 0 0 0 0 -4.5435 4.6832 11.5124 H 0 0 0 0 0 0 -2.8522 2.2222 6.1109 H 0 0 0 0 0 0 -4.1709 3.2261 5.5273 H 0 0 0 0 0 0 -2.0381 3.8350 4.2485 H 0 0 0 0 0 0 -3.4618 -0.6225 2.2729 H 0 0 0 0 0 0 -4.1242 0.3259 0.9455 H 0 0 0 0 0 0 -2.4971 -0.3585 0.8561 H 0 0 0 0 0 0 -1.2936 2.9363 -0.4443 H 0 0 0 0 0 0 -1.9360 1.3272 -0.4733 H 0 0 0 0 0 0 -0.1639 0.0268 1.7062 H 0 0 0 0 0 0 2.1570 -0.8976 1.6469 H 0 0 0 0 0 0 0.8062 2.6741 -1.5993 H 0 0 0 0 0 0 4.7926 0.2146 -2.1125 H 0 0 0 0 0 0 5.3141 1.4617 -0.9556 H 0 0 0 0 0 0 -0.8043 4.8674 0.9658 H 0 0 0 0 0 0 -0.2628 5.0290 2.6326 H 0 0 0 0 0 0 0.5246 3.8693 1.5703 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 3 38 1 0 0 0 3 39 1 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 40 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 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 20 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 32 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 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 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02636305 > -2.08262 > 6.87748e-05 > 1 > ZINC02636305-634 $$$$ ZINC02636305 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.5854 6.1201 8.1706 C 0 0 0 0 0 0 -1.6448 5.0159 8.2638 C 0 0 0 0 0 0 -2.7503 5.3482 9.2852 C 0 0 0 0 0 0 -3.7583 4.2295 9.5063 C 0 0 0 0 0 0 -4.3379 3.9802 10.6960 C 0 0 0 0 0 0 -5.2910 2.8731 10.8209 C 0 0 0 0 0 0 -5.8413 2.6318 11.8929 O 0 0 0 0 0 0 -5.5430 2.1078 9.6724 N 0 0 0 0 0 0 -3.5908 3.6693 7.5480 H 0 0 0 0 0 0 -4.9481 2.3873 8.5516 C 0 0 0 0 0 0 -4.0516 3.4399 8.4101 N 0 0 0 0 0 0 -5.1969 1.4493 7.0071 S 0 0 0 0 0 0 -4.0454 2.2247 5.8279 C 0 0 0 0 0 0 -4.0363 1.5522 4.4536 C 0 0 0 0 0 0 -4.8195 0.6432 4.1792 O 0 0 0 0 0 0 -3.0328 2.0895 3.4936 C 0 0 0 0 0 0 -2.1849 3.2230 3.6497 C 0 0 0 0 0 0 -1.4427 3.3716 2.5162 C 0 0 0 0 0 0 -1.8066 2.3577 1.6394 N 0 0 0 0 0 0 -2.7697 1.5525 2.2526 C 0 0 0 0 0 0 -3.3358 0.3424 1.5595 C 0 0 0 0 0 0 -1.2536 2.1830 0.2959 C 0 0 0 0 0 0 0.1425 1.5732 0.3087 C 0 0 0 0 0 0 0.4548 0.4867 1.1710 C 0 0 0 0 0 0 1.7492 -0.0814 1.1836 C 0 0 0 0 0 0 2.7099 0.4612 0.3169 C 0 0 0 0 0 0 2.4130 1.5132 -0.5238 C 0 0 0 0 0 0 1.1361 2.0951 -0.5559 C 0 0 0 0 0 0 3.5123 1.8407 -1.2486 O 0 0 0 0 0 0 4.5209 0.9532 -0.8375 C 0 0 0 0 0 0 4.0051 0.0944 0.1470 O 0 0 0 0 0 0 -0.4074 4.3973 2.1795 C 0 0 0 0 0 0 -1.0271 7.0687 7.8632 H 0 0 0 0 0 0 -0.0919 6.2769 9.1305 H 0 0 0 0 0 0 0.1847 5.8619 7.4430 H 0 0 0 0 0 0 -1.1590 4.0793 8.5432 H 0 0 0 0 0 0 -2.0731 4.8659 7.2728 H 0 0 0 0 0 0 -3.2890 6.2494 8.9884 H 0 0 0 0 0 0 -2.2829 5.5757 10.2450 H 0 0 0 0 0 0 -4.1122 4.5852 11.5618 H 0 0 0 0 0 0 -3.0350 2.1795 6.2334 H 0 0 0 0 0 0 -4.3181 3.2708 5.6936 H 0 0 0 0 0 0 -2.1228 3.8776 4.5063 H 0 0 0 0 0 0 -3.6466 -0.4220 2.2704 H 0 0 0 0 0 0 -4.2046 0.6111 0.9586 H 0 0 0 0 0 0 -2.6059 -0.1411 0.9119 H 0 0 0 0 0 0 -1.2296 3.1576 -0.1920 H 0 0 0 0 0 0 -1.9158 1.5712 -0.3144 H 0 0 0 0 0 0 -0.2986 0.0898 1.8362 H 0 0 0 0 0 0 1.9947 -0.9040 1.8387 H 0 0 0 0 0 0 0.9303 2.9175 -1.2246 H 0 0 0 0 0 0 4.8627 0.3667 -1.6911 H 0 0 0 0 0 0 5.3602 1.5166 -0.4279 H 0 0 0 0 0 0 -0.7101 4.9948 1.3197 H 0 0 0 0 0 0 -0.2481 5.0781 3.0157 H 0 0 0 0 0 0 0.5498 3.9274 1.9517 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 3 38 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 40 1 0 0 0 5 6 1 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 10 2 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 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 20 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 32 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 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 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02636305 > 25.7164 > 9.46065e-05 > 1 > ZINC02636305-635 $$$$ ZINC02636305 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.4771 6.2579 8.9013 C 0 0 0 0 0 0 -1.4294 5.0673 9.0802 C 0 0 0 0 0 0 -2.9075 5.4835 9.1311 C 0 0 0 0 0 0 -3.8279 4.2915 9.3098 C 0 0 0 0 0 0 -4.3846 3.9712 10.5568 C 0 0 0 0 0 0 -5.2020 2.8354 10.5939 C 0 0 0 0 0 0 -5.7827 2.4554 11.7627 O 0 0 0 0 0 0 -5.4323 2.0994 9.5038 N 0 0 0 0 0 0 -5.5730 3.0260 12.4806 H 0 0 0 0 0 0 -4.8494 2.4922 8.3829 C 0 0 0 0 0 0 -4.0579 3.5465 8.2193 N 0 0 0 0 0 0 -5.1718 1.4874 6.9576 S 0 0 0 0 0 0 -4.0263 2.2382 5.7594 C 0 0 0 0 0 0 -4.0028 1.5311 4.4077 C 0 0 0 0 0 0 -4.7643 0.5951 4.1597 O 0 0 0 0 0 0 -3.0141 2.0621 3.4280 C 0 0 0 0 0 0 -2.1818 3.2100 3.5557 C 0 0 0 0 0 0 -1.4499 3.3476 2.4139 C 0 0 0 0 0 0 -1.8058 2.3120 1.5595 N 0 0 0 0 0 0 -2.7514 1.5043 2.1960 C 0 0 0 0 0 0 -3.3042 0.2717 1.5331 C 0 0 0 0 0 0 -1.2618 2.1200 0.2150 C 0 0 0 0 0 0 0.1384 1.5191 0.2235 C 0 0 0 0 0 0 0.4767 0.4696 1.1214 C 0 0 0 0 0 0 1.7747 -0.0899 1.1286 C 0 0 0 0 0 0 2.7130 0.4231 0.2202 C 0 0 0 0 0 0 2.3911 1.4391 -0.6549 C 0 0 0 0 0 0 1.1099 2.0117 -0.6823 C 0 0 0 0 0 0 3.4723 1.7436 -1.4161 O 0 0 0 0 0 0 4.4956 0.8797 -0.9914 C 0 0 0 0 0 0 4.0067 0.0574 0.0369 O 0 0 0 0 0 0 -0.4323 4.3814 2.0506 C 0 0 0 0 0 0 -0.6824 6.7923 7.9731 H 0 0 0 0 0 0 -0.5685 6.9670 9.7247 H 0 0 0 0 0 0 0.5603 5.9232 8.8667 H 0 0 0 0 0 0 -1.1730 4.5307 9.9944 H 0 0 0 0 0 0 -1.2833 4.3614 8.2610 H 0 0 0 0 0 0 -3.1830 6.0011 8.2112 H 0 0 0 0 0 0 -3.0722 6.1916 9.9437 H 0 0 0 0 0 0 -4.1831 4.5734 11.4295 H 0 0 0 0 0 0 -3.0205 2.2247 6.1781 H 0 0 0 0 0 0 -4.3053 3.2802 5.6073 H 0 0 0 0 0 0 -2.1271 3.8784 4.4031 H 0 0 0 0 0 0 -3.5861 -0.4860 2.2629 H 0 0 0 0 0 0 -4.1893 0.5126 0.9444 H 0 0 0 0 0 0 -2.5760 -0.2079 0.8806 H 0 0 0 0 0 0 -1.2477 3.0873 -0.2876 H 0 0 0 0 0 0 -1.9260 1.4954 -0.3800 H 0 0 0 0 0 0 -0.2596 0.0953 1.8184 H 0 0 0 0 0 0 2.0394 -0.8839 1.8109 H 0 0 0 0 0 0 0.8839 2.8057 -1.3784 H 0 0 0 0 0 0 4.8238 0.2619 -1.8282 H 0 0 0 0 0 0 5.3388 1.4644 -0.6221 H 0 0 0 0 0 0 -0.7562 4.9666 1.1902 H 0 0 0 0 0 0 -0.2685 5.0718 2.8780 H 0 0 0 0 0 0 0.5266 3.9202 1.8125 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 3 38 1 0 0 0 3 39 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 40 1 0 0 0 5 6 1 0 0 0 6 8 2 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 8 10 1 0 0 0 10 12 1 0 0 0 10 11 2 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 20 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 32 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 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 51 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC02636305 > -98.3353 > 7.06105e-05 > 1 > ZINC02636305-636 $$$$ ZINC02638656 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.1814 2.1572 -2.3878 C 0 0 0 0 0 0 -0.3898 2.5646 -1.0245 C 0 0 0 0 0 0 0.3063 1.8496 0.1426 C 0 0 0 0 0 0 -0.2664 2.2567 1.5113 C 0 0 0 0 0 0 0.4029 1.5402 2.6011 N 0 0 0 0 0 0 1.4807 2.0757 3.2326 C 0 0 0 0 0 0 1.9578 3.1751 2.9528 O 0 0 0 0 0 0 2.0902 1.2177 4.3096 C 0 0 0 0 0 0 3.2393 1.6732 4.9958 C 0 0 0 0 0 0 3.8444 0.8771 5.9826 C 0 0 0 0 0 0 3.3069 -0.3851 6.2811 C 0 0 0 0 0 0 2.1619 -0.8458 5.6036 C 0 0 0 0 0 0 1.5193 -0.0499 4.6168 C 0 0 0 0 0 0 0.2984 -0.4534 3.8427 C 0 0 0 0 0 0 -0.1637 0.3169 2.9048 N 0 0 0 0 0 0 -0.4384 -1.7366 4.1297 C 0 0 0 0 0 0 -0.2826 -2.4282 5.1375 O 0 0 0 0 0 0 -1.3540 -2.0894 3.2179 N 0 0 0 0 0 0 -2.2202 -3.1504 3.5035 N 0 0 2 0 0 0 -3.8728 -2.7482 3.4407 S 0 0 0 0 0 0 -4.2445 -2.2062 4.7521 O 0 0 0 0 0 0 -4.0649 -1.9517 2.2213 O 0 0 0 0 0 0 -4.6848 -4.3655 3.2109 C 0 0 0 0 0 0 -6.2030 -4.1881 3.0885 C 0 0 0 0 0 0 -6.9411 -5.5206 2.8918 C 0 0 0 0 0 0 -8.4572 -5.3347 2.7703 C 0 0 0 0 0 0 -0.3303 2.6806 -3.1961 H 0 0 0 0 0 0 1.2430 2.3964 -2.4592 H 0 0 0 0 0 0 0.0663 1.0869 -2.5618 H 0 0 0 0 0 0 -1.4587 2.3474 -1.0036 H 0 0 0 0 0 0 -0.2925 3.6444 -0.9029 H 0 0 0 0 0 0 0.2120 0.7703 0.0151 H 0 0 0 0 0 0 1.3744 2.0717 0.1172 H 0 0 0 0 0 0 -0.1833 3.3374 1.6456 H 0 0 0 0 0 0 -1.3368 2.0452 1.5413 H 0 0 0 0 0 0 3.6643 2.6394 4.7594 H 0 0 0 0 0 0 4.7236 1.2312 6.5024 H 0 0 0 0 0 0 3.7741 -1.0064 7.0320 H 0 0 0 0 0 0 1.8108 -1.8284 5.8717 H 0 0 0 0 0 0 -1.6205 -1.4853 2.4486 H 0 0 0 0 0 0 -1.9834 -3.4295 4.4608 H 0 0 0 0 0 0 -4.2636 -4.8119 2.3117 H 0 0 0 0 0 0 -4.4260 -4.9884 4.0647 H 0 0 0 0 0 0 -6.5780 -3.6864 3.9824 H 0 0 0 0 0 0 -6.4194 -3.5194 2.2534 H 0 0 0 0 0 0 -6.5697 -6.0200 1.9959 H 0 0 0 0 0 0 -6.7292 -6.1876 3.7286 H 0 0 0 0 0 0 -8.8720 -4.8715 3.6663 H 0 0 0 0 0 0 -8.7112 -4.7026 1.9187 H 0 0 0 0 0 0 -8.9575 -6.2936 2.6316 H 0 0 0 0 0 0 1 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 4 35 1 0 0 0 5 15 1 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 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 2 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 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 2 0 0 0 20 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 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC02638656 > -1.92501 > 0.000125029 > 1 > 19_R_20_18_41 > 19_R_20_18_41 > ZINC02638656-637 $$$$ ZINC02640042 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.5074 1.6637 -0.2809 C 0 0 0 0 0 0 0.3641 0.1516 -0.0594 C 0 0 0 0 0 0 0.9929 -0.2577 1.2827 C 0 0 0 0 0 0 0.9469 -0.6263 -1.2636 C 0 0 0 0 0 0 0.7581 -2.0705 -1.1927 N 0 0 0 0 0 0 -0.4473 -2.6947 -1.5276 C 0 0 0 0 0 0 -0.6163 -4.0598 -1.4544 C 0 0 0 0 0 0 0.5167 -4.9001 -1.0216 C 0 0 0 0 0 0 0.4633 -6.1261 -0.8884 O 0 0 0 0 0 0 1.7142 -4.2242 -0.7195 N 0 0 0 0 0 0 1.8719 -2.8315 -0.7623 C 0 0 0 0 0 0 2.9329 -2.3010 -0.4241 O 0 0 0 0 0 0 2.8394 -5.0304 -0.2772 C 0 0 0 0 0 0 -1.9307 -4.6915 -1.8366 C 0 0 0 0 0 0 -3.0056 -4.0759 -1.8235 O 0 0 0 0 0 0 -1.9631 -6.1579 -2.2972 C 0 0 0 0 0 0 -3.1734 -6.4339 -2.9899 O 0 0 0 0 0 0 -3.3631 -7.6476 -3.5067 C 0 0 0 0 0 0 -2.5420 -8.5632 -3.4445 O 0 0 0 0 0 0 -4.6756 -7.7462 -4.1605 C 0 0 0 0 0 0 -5.0758 -8.8868 -4.7564 C 0 0 0 0 0 0 -6.3610 -9.1111 -5.4416 C 0 0 0 0 0 0 -7.3587 -8.1002 -5.5403 C 0 0 0 0 0 0 -8.5824 -8.3448 -6.2051 C 0 0 0 0 0 0 -8.7821 -9.6151 -6.7644 C 0 0 0 0 0 0 -7.8232 -10.6007 -6.6749 C 0 0 0 0 0 0 -6.6010 -10.3822 -6.0203 C 0 0 0 0 0 0 -8.2664 -11.7238 -7.2948 O 0 0 0 0 0 0 -9.5467 -11.4131 -7.7822 C 0 0 0 0 0 0 -9.8584 -10.0861 -7.4430 O 0 0 0 0 0 0 -1.4610 -1.8397 -1.9534 N 0 0 0 0 0 0 1.5560 1.9571 -0.3436 H 0 0 0 0 0 0 0.0197 1.9770 -1.2045 H 0 0 0 0 0 0 0.0542 2.2278 0.5351 H 0 0 0 0 0 0 -0.7027 -0.0628 0.0086 H 0 0 0 0 0 0 0.7971 -1.3045 1.5145 H 0 0 0 0 0 0 2.0746 -0.1177 1.2722 H 0 0 0 0 0 0 0.5895 0.3330 2.1055 H 0 0 0 0 0 0 0.4880 -0.3126 -2.2016 H 0 0 0 0 0 0 2.0051 -0.4036 -1.4091 H 0 0 0 0 0 0 2.8774 -5.9424 -0.8755 H 0 0 0 0 0 0 3.7782 -4.4963 -0.4271 H 0 0 0 0 0 0 2.6753 -5.2512 0.7782 H 0 0 0 0 0 0 -1.1123 -6.3562 -2.9508 H 0 0 0 0 0 0 -1.8882 -6.8136 -1.4287 H 0 0 0 0 0 0 -5.3002 -6.8672 -4.1407 H 0 0 0 0 0 0 -4.4025 -9.7338 -4.7415 H 0 0 0 0 0 0 -7.2046 -7.1234 -5.1093 H 0 0 0 0 0 0 -9.3419 -7.5812 -6.2820 H 0 0 0 0 0 0 -5.8682 -11.1736 -5.9660 H 0 0 0 0 0 0 -9.5628 -11.5271 -8.8668 H 0 0 0 0 0 0 -10.2805 -12.0865 -7.3377 H 0 0 0 0 0 0 -1.4181 -0.8513 -1.7534 H 0 0 0 0 0 0 -2.4038 -2.2220 -2.0180 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 11 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 14 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 41 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 16 45 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 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 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 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02640042 > 35.5701 > 0.000107238 > 1 > ZINC02640042-638 $$$$ ZINC02641042 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.7753 -4.6801 0.4351 C 0 0 0 0 0 0 -0.7305 -4.2538 1.4804 C 0 0 0 0 0 0 0.2087 -5.4209 1.8432 C 0 0 0 0 0 0 0.0174 -3.0730 1.0064 N 0 0 0 0 0 0 -0.2696 -1.8250 1.4727 C 0 0 0 0 0 0 -1.1539 -1.5855 2.2957 O 0 0 0 0 0 0 0.5833 -0.7132 0.9185 C 0 0 0 0 0 0 0.4156 0.6038 1.4042 C 0 0 0 0 0 0 1.2220 1.6504 0.9253 C 0 0 0 0 0 0 2.2091 1.3817 -0.0366 C 0 0 0 0 0 0 2.3817 0.0739 -0.5280 C 0 0 0 0 0 0 1.5609 -0.9945 -0.0760 C 0 0 0 0 0 0 1.6716 -2.4145 -0.5367 C 0 0 0 0 0 0 0.9456 -3.3395 0.0121 N 0 0 0 0 0 0 2.5934 -2.8102 -1.6480 C 0 0 0 0 0 0 3.0604 -2.0399 -2.4863 O 0 0 0 0 0 0 2.8178 -4.1392 -1.6462 O 0 0 0 0 0 0 3.6166 -4.7325 -2.6651 C 0 0 0 0 0 0 3.7087 -6.2448 -2.4360 C 0 0 0 0 0 0 4.3409 -6.9342 -3.2324 O 0 0 0 0 0 0 3.0894 -6.7212 -1.3405 N 0 0 0 0 0 0 2.9968 -8.0528 -0.8516 C 0 0 0 0 0 0 2.6670 -8.2214 0.5081 C 0 0 0 0 0 0 2.5273 -9.5032 1.0724 C 0 0 0 0 0 0 2.7188 -10.6408 0.2496 C 0 0 0 0 0 0 3.0422 -10.4939 -1.1226 C 0 0 0 0 0 0 3.1750 -9.1988 -1.6606 C 0 0 0 0 0 0 3.2348 -11.5471 -1.9914 O 0 0 0 0 0 0 3.1403 -12.8696 -1.4838 C 0 0 0 0 0 0 2.2054 -9.5550 2.4119 O 0 0 0 0 0 0 2.0705 -10.8294 3.0238 C 0 0 0 0 0 0 -1.3068 -4.9776 -0.5035 H 0 0 0 0 0 0 -2.3663 -5.5234 0.7929 H 0 0 0 0 0 0 -2.4662 -3.8646 0.2186 H 0 0 0 0 0 0 -1.2710 -4.0102 2.3975 H 0 0 0 0 0 0 0.9716 -5.1050 2.5553 H 0 0 0 0 0 0 -0.3469 -6.2400 2.3005 H 0 0 0 0 0 0 0.7120 -5.8229 0.9643 H 0 0 0 0 0 0 -0.3337 0.8126 2.1557 H 0 0 0 0 0 0 1.0888 2.6543 1.3032 H 0 0 0 0 0 0 2.8398 2.1810 -0.3989 H 0 0 0 0 0 0 3.1670 -0.0680 -1.2523 H 0 0 0 0 0 0 3.1816 -4.5488 -3.6491 H 0 0 0 0 0 0 4.6232 -4.3107 -2.6588 H 0 0 0 0 0 0 2.6703 -5.9985 -0.7726 H 0 0 0 0 0 0 2.5241 -7.3613 1.1450 H 0 0 0 0 0 0 2.6134 -11.6268 0.6695 H 0 0 0 0 0 0 3.4086 -9.1100 -2.7112 H 0 0 0 0 0 0 3.8790 -13.0505 -0.7018 H 0 0 0 0 0 0 2.1422 -13.0773 -1.0961 H 0 0 0 0 0 0 3.3341 -13.5778 -2.2894 H 0 0 0 0 0 0 3.0003 -11.3975 2.9714 H 0 0 0 0 0 0 1.8245 -10.6980 4.0775 H 0 0 0 0 0 0 1.2658 -11.4076 2.5677 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 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 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 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 30 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 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC02641042 > 55.7716 > 5.88498e-05 > 1 > ZINC02641042-639 $$$$ ZINC02644820 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 3.1568 3.8946 -2.0619 C 0 0 0 0 0 0 3.4214 4.2235 -3.4050 C 0 0 0 0 0 0 2.6247 5.1776 -4.0705 C 0 0 0 0 0 0 1.5669 5.8067 -3.3826 C 0 0 0 0 0 0 1.3027 5.4782 -2.0395 C 0 0 0 0 0 0 2.0992 4.5240 -1.3740 C 0 0 0 0 0 0 1.7986 4.1511 0.0679 C 0 0 0 0 0 0 0.8409 3.0495 0.1698 N 0 0 0 0 0 0 -0.4849 3.2046 0.1056 C 0 0 0 0 0 0 -1.1085 4.2670 0.1035 O 0 0 0 0 0 0 -1.1319 1.8215 0.0285 C 0 0 0 0 0 0 -2.0964 1.5254 1.1861 C 0 0 0 0 0 0 -3.4707 2.0050 0.6976 C 0 0 0 0 0 0 -3.3998 2.0594 -0.8390 C 0 0 0 0 0 0 -1.9844 1.6126 -1.2315 C 0 0 0 0 0 0 0.0686 1.0138 0.0532 N 0 0 0 0 0 0 1.1797 1.7526 0.1063 C 0 0 0 0 0 0 2.3176 1.2912 0.0995 O 0 0 0 0 0 0 2.9258 5.5501 -5.5124 C 0 0 0 0 0 0 3.8621 6.6700 -5.6139 N 0 0 0 0 0 0 3.5019 7.9541 -5.5296 C 0 0 0 0 0 0 2.3550 8.4033 -5.5066 O 0 0 0 0 0 0 4.7674 8.8093 -5.4597 C 0 0 0 0 0 0 4.8929 9.8219 -6.6071 C 0 0 0 0 0 0 4.2107 11.0982 -6.0941 C 0 0 0 0 0 0 4.1884 11.0011 -4.5582 C 0 0 0 0 0 0 4.8572 9.6690 -4.1905 C 0 0 0 0 0 0 5.7529 7.7508 -5.5103 N 0 0 0 0 0 0 5.1968 6.5382 -5.5701 C 0 0 0 0 0 0 5.8310 5.4868 -5.5844 O 0 0 0 0 0 0 3.7665 3.1545 -1.5624 H 0 0 0 0 0 0 4.2409 3.7434 -3.9218 H 0 0 0 0 0 0 0.9572 6.5469 -3.8823 H 0 0 0 0 0 0 0.4832 5.9584 -1.5225 H 0 0 0 0 0 0 1.4161 5.0269 0.5952 H 0 0 0 0 0 0 2.7282 3.8859 0.5747 H 0 0 0 0 0 0 -2.1318 0.4527 1.3806 H 0 0 0 0 0 0 -1.8076 2.0145 2.1182 H 0 0 0 0 0 0 -3.6791 3.0027 1.0881 H 0 0 0 0 0 0 -4.2692 1.3493 1.0467 H 0 0 0 0 0 0 -3.5754 3.0825 -1.1764 H 0 0 0 0 0 0 -4.1597 1.4316 -1.3059 H 0 0 0 0 0 0 -1.6120 2.1681 -2.0947 H 0 0 0 0 0 0 -1.9972 0.5574 -1.5071 H 0 0 0 0 0 0 0.0793 0.0094 -0.0162 H 0 0 0 0 0 0 3.3264 4.6798 -6.0353 H 0 0 0 0 0 0 1.9936 5.7967 -6.0239 H 0 0 0 0 0 0 5.9440 10.0273 -6.8138 H 0 0 0 0 0 0 4.4421 9.4711 -7.5374 H 0 0 0 0 0 0 3.1876 11.1527 -6.4705 H 0 0 0 0 0 0 4.7290 11.9937 -6.4393 H 0 0 0 0 0 0 3.1549 11.0094 -4.2070 H 0 0 0 0 0 0 4.6950 11.8447 -4.0877 H 0 0 0 0 0 0 4.3790 9.2038 -3.3261 H 0 0 0 0 0 0 5.9011 9.8442 -3.9272 H 0 0 0 0 0 0 6.7474 7.8970 -5.4527 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 19 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 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 17 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 11 16 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 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 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 29 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 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 M END > ZINC02644820 > 31.451 > 0.000114453 > 1 > ZINC02644820-640 $$$$ ZINC02646273 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.6163 0.4072 -0.7466 C 0 0 0 0 0 0 4.5943 1.8827 -1.1937 C 0 0 0 0 0 0 3.4343 2.7511 -0.6341 C 0 0 1 0 0 0 2.0529 2.2737 -1.0980 C 0 0 0 0 0 0 1.7028 2.1639 -2.2748 O 0 0 0 0 0 0 1.3153 1.9842 -0.0243 N 0 0 0 0 0 0 2.0213 2.1287 1.1031 C 0 0 0 0 0 0 1.6204 1.9191 2.2441 O 0 0 0 0 0 0 3.2555 2.5252 0.7905 N 0 0 0 0 0 0 -0.0296 1.4019 -0.0812 C 0 0 0 0 0 0 0.0319 -0.1335 -0.1497 C 0 0 0 0 0 0 1.1266 -0.6981 -0.1484 O 0 0 0 0 0 0 -1.2356 -0.8792 -0.2139 C 0 0 0 0 0 0 -1.5471 -2.2187 -0.2854 C 0 0 0 0 0 0 -2.9860 -2.3234 -0.3147 C 0 0 0 0 0 0 -3.5024 -1.0477 -0.2684 C 0 0 0 0 0 0 -2.4286 -0.1908 -0.2075 N 0 0 0 0 0 0 -2.5024 0.8155 -0.1633 H 0 0 0 0 0 0 -4.8986 -0.5054 -0.2714 C 0 0 0 0 0 0 -3.8764 -3.5252 -0.3825 C 0 0 0 0 0 0 -5.1059 -3.4535 -0.4438 O 0 0 0 0 0 0 -3.1946 -4.6858 -0.3697 O 0 0 0 0 0 0 -3.8805 -5.9273 -0.4296 C 0 0 0 0 0 0 -4.0672 -6.3732 -1.8854 C 0 0 0 0 0 0 -0.5708 -3.3758 -0.3260 C 0 0 0 0 0 0 3.6220 4.2385 -0.9870 C 0 0 0 0 0 0 3.7115 4.6351 -2.3430 C 0 0 0 0 0 0 3.8931 5.9872 -2.6906 C 0 0 0 0 0 0 3.9935 6.9653 -1.6852 C 0 0 0 0 0 0 3.9123 6.5881 -0.3326 C 0 0 0 0 0 0 3.7299 5.2356 0.0154 C 0 0 0 0 0 0 4.7179 0.3081 0.3343 H 0 0 0 0 0 0 3.7092 -0.1191 -1.0467 H 0 0 0 0 0 0 5.4575 -0.1178 -1.1995 H 0 0 0 0 0 0 4.5761 1.9114 -2.2841 H 0 0 0 0 0 0 5.5423 2.3384 -0.9055 H 0 0 0 0 0 0 3.9800 2.6706 1.4728 H 0 0 0 0 0 0 -0.5634 1.7786 -0.9547 H 0 0 0 0 0 0 -0.6006 1.6984 0.7996 H 0 0 0 0 0 0 -5.4649 -0.8920 0.5765 H 0 0 0 0 0 0 -4.9118 0.5829 -0.2121 H 0 0 0 0 0 0 -5.4234 -0.7958 -1.1822 H 0 0 0 0 0 0 -3.2837 -6.6677 0.1031 H 0 0 0 0 0 0 -4.8407 -5.8752 0.0864 H 0 0 0 0 0 0 -4.6824 -5.6630 -2.4388 H 0 0 0 0 0 0 -3.1075 -6.4567 -2.3956 H 0 0 0 0 0 0 -4.5581 -7.3451 -1.9325 H 0 0 0 0 0 0 0.4678 -3.0553 -0.3649 H 0 0 0 0 0 0 -0.6930 -3.9996 0.5594 H 0 0 0 0 0 0 -0.7542 -3.9905 -1.2072 H 0 0 0 0 0 0 3.6304 3.9006 -3.1323 H 0 0 0 0 0 0 3.9537 6.2731 -3.7309 H 0 0 0 0 0 0 4.1329 8.0033 -1.9514 H 0 0 0 0 0 0 3.9910 7.3387 0.4407 H 0 0 0 0 0 0 3.6750 4.9871 1.0647 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 9 1 0 0 0 3 4 1 0 0 0 3 26 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 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 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 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 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 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 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 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02646273 > 3_R_9_4_26_2 > 0.764048 > 4.93724e-05 > 1 > 3_R_9_4_26_2 > 3_R_9_4_26_2 > ZINC02646273-641 $$$$ ZINC02646274 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -6.6560 3.3941 6.5944 C 0 0 0 0 0 0 -7.9063 2.8904 5.8456 C 0 0 0 0 0 0 -7.8637 2.9904 4.2961 C 0 0 2 0 0 0 -6.7660 2.1209 3.6711 C 0 0 0 0 0 0 -6.6613 0.9018 3.8198 O 0 0 0 0 0 0 -5.9468 2.9039 2.9664 N 0 0 0 0 0 0 -6.2891 4.1923 3.0805 C 0 0 0 0 0 0 -5.7151 5.1459 2.5631 O 0 0 0 0 0 0 -7.3584 4.2854 3.8718 N 0 0 0 0 0 0 -4.7218 2.4355 2.3100 C 0 0 0 0 0 0 -3.5255 2.4694 3.2763 C 0 0 0 0 0 0 -3.6896 2.8610 4.4325 O 0 0 0 0 0 0 -2.2134 2.0280 2.7761 C 0 0 0 0 0 0 -0.9643 1.9257 3.3472 C 0 0 0 0 0 0 -0.0680 1.4280 2.3317 C 0 0 0 0 0 0 -0.7997 1.2361 1.1811 C 0 0 0 0 0 0 -2.0924 1.6048 1.4709 N 0 0 0 0 0 0 -2.8575 1.5709 0.8125 H 0 0 0 0 0 0 -0.4467 0.7444 -0.1890 C 0 0 0 0 0 0 1.3985 1.1310 2.3843 C 0 0 0 0 0 0 2.0285 0.6633 1.4331 O 0 0 0 0 0 0 1.9524 1.4274 3.5748 O 0 0 0 0 0 0 3.3363 1.2074 3.8026 C 0 0 0 0 0 0 3.5768 -0.2036 4.3541 C 0 0 0 0 0 0 -0.5887 2.2689 4.7736 C 0 0 0 0 0 0 -9.2279 2.6441 3.6707 C 0 0 0 0 0 0 -9.8100 1.3756 3.9073 C 0 0 0 0 0 0 -11.0605 1.0392 3.3550 C 0 0 0 0 0 0 -11.7525 1.9702 2.5599 C 0 0 0 0 0 0 -11.1913 3.2373 2.3192 C 0 0 0 0 0 0 -9.9399 3.5738 2.8710 C 0 0 0 0 0 0 -6.4658 4.4514 6.4090 H 0 0 0 0 0 0 -6.7790 3.2719 7.6707 H 0 0 0 0 0 0 -5.7624 2.8383 6.3074 H 0 0 0 0 0 0 -8.7678 3.4521 6.2084 H 0 0 0 0 0 0 -8.0885 1.8553 6.1379 H 0 0 0 0 0 0 -7.7811 5.1605 4.1311 H 0 0 0 0 0 0 -4.5009 3.0618 1.4447 H 0 0 0 0 0 0 -4.8592 1.4167 1.9452 H 0 0 0 0 0 0 -0.0555 -0.2726 -0.1451 H 0 0 0 0 0 0 0.3189 1.3761 -0.6407 H 0 0 0 0 0 0 -1.3101 0.7406 -0.8542 H 0 0 0 0 0 0 3.9189 1.3738 2.8951 H 0 0 0 0 0 0 3.6792 1.9443 4.5289 H 0 0 0 0 0 0 4.6340 -0.3608 4.5672 H 0 0 0 0 0 0 3.0207 -0.3631 5.2781 H 0 0 0 0 0 0 3.2655 -0.9645 3.6378 H 0 0 0 0 0 0 -1.4431 2.5591 5.3808 H 0 0 0 0 0 0 -0.1243 1.4091 5.2563 H 0 0 0 0 0 0 0.1225 3.0947 4.7848 H 0 0 0 0 0 0 -9.2925 0.6422 4.5102 H 0 0 0 0 0 0 -11.4877 0.0642 3.5412 H 0 0 0 0 0 0 -12.7123 1.7125 2.1357 H 0 0 0 0 0 0 -11.7230 3.9540 1.7098 H 0 0 0 0 0 0 -9.5450 4.5572 2.6645 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 9 1 0 0 0 3 4 1 0 0 0 3 26 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 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 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 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 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 23 24 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 31 2 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 28 52 1 0 0 0 29 30 2 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02646274 > 3_S_9_4_26_2 > 0.764048 > 0.000107994 > 1 > 3_S_9_4_26_2 > 3_S_9_4_26_2 > ZINC02646274-642 $$$$ ZINC02647676 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.3744 -11.9876 2.5078 C 0 0 0 0 0 0 8.1479 -11.5690 1.0495 C 0 0 0 0 0 0 7.6007 -10.2609 0.9825 O 0 0 0 0 0 0 6.2670 -10.0755 0.9893 C 0 0 0 0 0 0 5.4482 -10.9953 1.0523 O 0 0 0 0 0 0 5.8785 -8.6321 0.9152 C 0 0 0 0 0 0 6.6920 -7.4407 0.8589 C 0 0 0 0 0 0 5.8349 -6.3658 0.7997 C 0 0 0 0 0 0 4.5551 -6.8693 0.8213 N 0 0 0 0 0 0 3.7376 -6.2713 0.7902 H 0 0 0 0 0 0 4.5568 -8.2429 0.8914 C 0 0 0 0 0 0 3.2621 -8.9945 0.9258 C 0 0 0 0 0 0 6.0204 -4.9096 0.7263 C 0 0 0 0 0 0 7.1205 -4.3576 0.7190 O 0 0 0 0 0 0 4.8551 -4.2511 0.6640 O 0 0 0 0 0 0 4.8475 -2.8338 0.5999 C 0 0 0 0 0 0 3.4035 -2.3319 0.5182 C 0 0 0 0 0 0 2.4675 -3.1061 0.7194 O 0 0 0 0 0 0 3.2605 -1.0312 0.2059 N 0 0 0 0 0 0 2.0724 -0.2627 0.0563 C 0 0 0 0 0 0 0.8158 -0.6434 0.5871 C 0 0 0 0 0 0 -0.3091 0.1860 0.4166 C 0 0 0 0 0 0 -0.1971 1.4063 -0.2737 C 0 0 0 0 0 0 1.0547 1.7899 -0.8190 C 0 0 0 0 0 0 2.1794 0.9630 -0.6361 C 0 0 0 0 0 0 1.2002 2.9656 -1.5199 O 0 0 0 0 0 0 -0.0253 3.5453 -1.9546 C 0 0 0 0 0 0 -1.0341 3.5430 -0.7953 C 0 0 0 0 0 0 -1.3117 2.2015 -0.4093 O 0 0 0 0 0 0 8.2046 -7.3888 0.8645 C 0 0 0 0 0 0 9.0331 -11.2855 3.0191 H 0 0 0 0 0 0 7.4329 -12.0271 3.0565 H 0 0 0 0 0 0 8.8311 -12.9757 2.5604 H 0 0 0 0 0 0 7.5135 -12.2911 0.5327 H 0 0 0 0 0 0 9.1014 -11.5626 0.5214 H 0 0 0 0 0 0 3.1908 -9.6800 0.0809 H 0 0 0 0 0 0 3.1810 -9.5823 1.8405 H 0 0 0 0 0 0 2.4040 -8.3235 0.8837 H 0 0 0 0 0 0 5.4012 -2.4925 -0.2770 H 0 0 0 0 0 0 5.3220 -2.4110 1.4873 H 0 0 0 0 0 0 4.1185 -0.5431 0.0040 H 0 0 0 0 0 0 0.6876 -1.5620 1.1397 H 0 0 0 0 0 0 -1.2626 -0.1105 0.8280 H 0 0 0 0 0 0 3.1242 1.2806 -1.0511 H 0 0 0 0 0 0 0.1655 4.5646 -2.2906 H 0 0 0 0 0 0 -0.4155 2.9905 -2.8092 H 0 0 0 0 0 0 -0.6462 4.1014 0.0579 H 0 0 0 0 0 0 -1.9645 4.0224 -1.0997 H 0 0 0 0 0 0 8.5926 -7.8621 1.7664 H 0 0 0 0 0 0 8.6010 -7.9204 -0.0005 H 0 0 0 0 0 0 8.5903 -6.3719 0.8337 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 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 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 36 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 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 2 0 0 0 17 19 1 0 0 0 19 20 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 29 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 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 29 1 0 0 0 28 47 1 0 0 0 28 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 > ZINC02647676 > 18.9055 > 9.79964e-05 > 1 > ZINC02647676-643 $$$$ ZINC02648054 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -0.2211 6.0941 6.1813 C 0 0 0 0 0 0 0.3491 6.8002 7.4208 C 0 0 0 0 0 0 0.9006 8.1930 7.0732 C 0 0 0 0 0 0 -0.6860 6.8629 8.5492 C 0 0 0 0 0 0 -1.8354 7.6595 8.3573 C 0 0 0 0 0 0 -2.8161 7.7612 9.3566 C 0 0 0 0 0 0 -2.6546 7.0733 10.5697 C 0 0 0 0 0 0 -1.5129 6.2751 10.8021 C 0 0 0 0 0 0 -0.5373 6.1477 9.7725 C 0 0 0 0 0 0 0.5953 5.3271 10.0000 N 0 0 0 0 0 0 0.7447 4.0838 9.5215 C 0 0 0 0 0 0 -0.0185 3.5669 8.7093 O 0 0 0 0 0 0 1.9408 3.2908 10.0409 C 0 0 0 0 0 0 1.4441 2.1269 10.7717 N 0 0 0 0 0 0 1.1298 2.1525 12.0664 C 0 0 0 0 0 0 1.1517 3.1328 12.8097 O 0 0 0 0 0 0 0.7354 0.7535 12.4998 C 0 0 2 0 0 0 1.4266 0.3980 13.2649 H 0 0 0 0 0 0 0.9636 0.0620 11.2444 N 0 0 0 0 0 0 1.4050 0.8798 10.2853 C 0 0 0 0 0 0 1.7430 0.5163 9.1645 O 0 0 0 0 0 0 -0.7287 0.6825 12.9771 C 0 0 0 0 0 0 -1.1951 -0.7363 13.3252 C 0 0 0 0 0 0 -2.8886 -0.7917 13.9652 S 0 0 0 0 0 0 -3.0750 -2.5762 14.2220 C 0 0 0 0 0 0 -1.3862 5.5251 12.1347 C 0 0 0 0 0 0 -1.7634 6.3843 13.3545 C 0 0 0 0 0 0 -2.1882 4.2165 12.0997 C 0 0 0 0 0 0 -1.0723 6.6311 5.7633 H 0 0 0 0 0 0 0.5314 6.0014 5.3983 H 0 0 0 0 0 0 -0.5574 5.0871 6.4326 H 0 0 0 0 0 0 1.2085 6.2156 7.7419 H 0 0 0 0 0 0 1.3334 8.6698 7.9530 H 0 0 0 0 0 0 1.6835 8.1254 6.3176 H 0 0 0 0 0 0 0.1272 8.8546 6.6835 H 0 0 0 0 0 0 -1.9762 8.1945 7.4302 H 0 0 0 0 0 0 -3.6959 8.3657 9.1907 H 0 0 0 0 0 0 -3.4287 7.1572 11.3165 H 0 0 0 0 0 0 1.2094 5.6052 10.7485 H 0 0 0 0 0 0 2.5772 3.9071 10.6779 H 0 0 0 0 0 0 2.5527 2.9885 9.1893 H 0 0 0 0 0 0 0.8681 -0.9315 11.1097 H 0 0 0 0 0 0 -1.3922 1.1045 12.2198 H 0 0 0 0 0 0 -0.8433 1.3161 13.8585 H 0 0 0 0 0 0 -0.5313 -1.1725 14.0725 H 0 0 0 0 0 0 -1.1434 -1.3737 12.4419 H 0 0 0 0 0 0 -2.3331 -2.9417 14.9322 H 0 0 0 0 0 0 -2.9542 -3.1139 13.2813 H 0 0 0 0 0 0 -4.0669 -2.7957 14.6177 H 0 0 0 0 0 0 -0.3430 5.2602 12.2949 H 0 0 0 0 0 0 -1.5471 5.8522 14.2814 H 0 0 0 0 0 0 -1.1918 7.3127 13.3703 H 0 0 0 0 0 0 -2.8223 6.6398 13.3734 H 0 0 0 0 0 0 -1.8585 3.5806 11.2771 H 0 0 0 0 0 0 -2.0640 3.6515 13.0237 H 0 0 0 0 0 0 -3.2530 4.4058 11.9622 H 0 0 0 0 0 0 1 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 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 26 1 0 0 0 9 10 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 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 19 1 0 0 0 17 22 1 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 21 2 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 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC02648054 > 17_R_19_15_22_18 > -36.294 > 9.5679e-05 > 1 > 17_R_19_15_22_18 > 17_R_19_15_22_18 > ZINC02648054-644 $$$$ ZINC02650011 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.3685 6.1089 -0.6079 C 0 0 0 0 0 0 1.8469 4.6547 -0.6958 C 0 0 0 0 0 0 0.7899 3.6553 -0.2022 C 0 0 0 0 0 0 1.2636 2.2000 -0.2882 C 0 0 0 0 0 0 0.2204 1.3643 0.1882 O 0 0 0 0 0 0 0.4187 -0.0010 0.2080 C 0 0 0 0 0 0 1.6121 -0.6273 -0.2291 C 0 0 0 0 0 0 1.7459 -2.0273 -0.1831 C 0 0 0 0 0 0 0.6845 -2.8285 0.2920 C 0 0 0 0 0 0 -0.4966 -2.2043 0.7442 C 0 0 0 0 0 0 -0.6414 -0.7953 0.7021 C 0 0 0 0 0 0 -1.7765 -0.1330 1.1220 O 0 0 0 0 0 0 -2.8450 -0.8955 1.6623 C 0 0 0 0 0 0 0.8071 -4.3233 0.3661 C 0 0 0 0 0 0 0.2420 -4.9626 1.2522 O 0 0 0 0 0 0 1.5220 -4.8960 -0.6142 N 0 0 0 0 0 0 1.3973 -6.2806 -0.8111 O 0 0 0 0 0 0 2.4061 -6.9861 -0.0972 C 0 0 0 0 0 0 2.3435 -8.4869 -0.3240 C 0 0 0 0 0 0 1.2616 -9.0698 -1.0226 C 0 0 0 0 0 0 1.1970 -10.4672 -1.2327 C 0 0 0 0 0 0 2.2389 -11.2801 -0.7304 C 0 0 0 0 0 0 3.3178 -10.7029 -0.0342 C 0 0 0 0 0 0 3.3697 -9.3108 0.1852 C 0 0 0 0 0 0 4.4218 -8.7475 0.8718 O 0 0 0 0 0 0 5.2342 -9.6359 1.5814 C 0 0 0 0 0 0 5.5784 -10.7560 0.8290 O 0 0 0 0 0 0 4.4449 -11.5509 0.5132 C 0 0 0 0 0 0 0.0637 -11.0684 -1.9659 N 0 3 0 0 0 0 -0.7991 -10.3224 -2.4170 O 0 0 0 0 0 0 0.0402 -12.2889 -2.0914 O 0 5 0 0 0 0 0.4760 6.2688 -1.2138 H 0 0 0 0 0 0 1.1289 6.3848 0.4197 H 0 0 0 0 0 0 2.1378 6.7947 -0.9640 H 0 0 0 0 0 0 2.7599 4.5407 -0.1098 H 0 0 0 0 0 0 2.1128 4.4257 -1.7286 H 0 0 0 0 0 0 -0.1241 3.7675 -0.7869 H 0 0 0 0 0 0 0.5227 3.8823 0.8306 H 0 0 0 0 0 0 2.1611 2.0670 0.3181 H 0 0 0 0 0 0 1.5053 1.9504 -1.3226 H 0 0 0 0 0 0 2.4455 -0.0515 -0.6003 H 0 0 0 0 0 0 2.6760 -2.4723 -0.5051 H 0 0 0 0 0 0 -1.2874 -2.8359 1.1212 H 0 0 0 0 0 0 -3.6499 -0.2239 1.9604 H 0 0 0 0 0 0 -3.2517 -1.5899 0.9259 H 0 0 0 0 0 0 -2.5325 -1.4486 2.5491 H 0 0 0 0 0 0 1.8379 -4.4382 -1.4550 H 0 0 0 0 0 0 3.3931 -6.6333 -0.4021 H 0 0 0 0 0 0 2.3119 -6.8033 0.9751 H 0 0 0 0 0 0 0.4679 -8.4413 -1.4011 H 0 0 0 0 0 0 2.2125 -12.3494 -0.8828 H 0 0 0 0 0 0 4.7374 -9.9322 2.5079 H 0 0 0 0 0 0 6.1525 -9.1114 1.8474 H 0 0 0 0 0 0 4.0982 -12.0737 1.4057 H 0 0 0 0 0 0 4.7328 -12.3078 -0.2169 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 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 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02650011 > 28.6987 > 9.03034e-05 > 1 > ZINC02650011-645 $$$$ ZINC02650239 3D Structure written by MMmdl. 56 60 0 0 1 0 999 V2000 -12.5110 -3.0168 3.2759 C 0 0 0 0 0 0 -11.8904 -1.8945 2.6720 O 0 0 0 0 0 0 -11.5859 -2.1126 1.3013 C 0 0 0 0 0 0 -10.9242 -0.8492 0.7457 C 0 0 0 0 0 0 -9.8124 -0.4741 1.6022 N 0 0 0 0 0 0 -8.8629 0.4129 1.2903 C 0 0 0 0 0 0 -8.8348 0.9588 0.1882 O 0 0 0 0 0 0 -7.8473 0.6641 2.3446 C 0 0 0 0 0 0 -6.4568 0.8948 2.1189 C 0 0 0 0 0 0 -5.7725 1.1018 3.3419 C 0 0 0 0 0 0 -4.4335 1.3257 3.4711 N 0 0 0 0 0 0 -3.7709 1.3543 2.2891 C 0 0 0 0 0 0 -2.3807 1.5894 2.2905 C 0 0 0 0 0 0 -1.6405 1.6210 1.0958 C 0 0 0 0 0 0 -2.3046 1.4377 -0.1409 C 0 0 0 0 0 0 -3.6884 1.1907 -0.1537 C 0 0 0 0 0 0 -4.4398 1.1463 1.0385 C 0 0 0 0 0 0 -5.7748 0.9079 0.9642 N 0 0 0 0 0 0 -1.6209 1.4868 -1.3347 O 0 0 0 0 0 0 -0.3326 2.0858 -1.2506 C 0 0 0 0 0 0 0.4195 1.5121 -0.0398 C 0 0 0 0 0 0 -0.2824 1.8393 1.1546 O 0 0 0 0 0 0 -6.7437 1.0145 4.3328 N 0 0 0 0 0 0 -7.9723 0.7560 3.7147 C 0 0 0 0 0 0 -9.1597 0.6134 4.4416 N 0 0 0 0 0 0 -6.5084 1.1744 5.7565 C 0 0 0 0 0 0 -6.9247 2.5690 6.2534 C 0 0 1 0 0 0 -7.9944 2.7153 6.0965 H 0 0 0 0 0 0 -6.6005 2.8272 7.7250 C 0 0 0 0 0 0 -6.4629 4.3335 7.7525 C 0 0 0 0 0 0 -5.7650 4.6004 6.4238 C 0 0 0 0 0 0 -6.2540 3.6024 5.5345 O 0 0 0 0 0 0 -12.7235 -2.7991 4.3227 H 0 0 0 0 0 0 -13.4547 -3.2586 2.7852 H 0 0 0 0 0 0 -11.8631 -3.8937 3.2404 H 0 0 0 0 0 0 -12.4918 -2.3399 0.7370 H 0 0 0 0 0 0 -10.9114 -2.9646 1.1984 H 0 0 0 0 0 0 -11.6399 -0.0266 0.7150 H 0 0 0 0 0 0 -10.5818 -1.0181 -0.2770 H 0 0 0 0 0 0 -9.7848 -0.8864 2.5241 H 0 0 0 0 0 0 -1.8718 1.7414 3.2300 H 0 0 0 0 0 0 -4.1902 1.0422 -1.0981 H 0 0 0 0 0 0 -0.4318 3.1692 -1.1688 H 0 0 0 0 0 0 0.2137 1.8795 -2.1710 H 0 0 0 0 0 0 0.5222 0.4293 -0.1245 H 0 0 0 0 0 0 1.4251 1.9291 0.0159 H 0 0 0 0 0 0 -9.2182 0.7459 5.4406 H 0 0 0 0 0 0 -10.0705 0.5869 3.9993 H 0 0 0 0 0 0 -7.0530 0.3954 6.2894 H 0 0 0 0 0 0 -5.4493 1.0059 5.9533 H 0 0 0 0 0 0 -7.3690 2.4533 8.4019 H 0 0 0 0 0 0 -5.6501 2.3653 7.9968 H 0 0 0 0 0 0 -5.8998 4.7018 8.6104 H 0 0 0 0 0 0 -7.4475 4.8033 7.7592 H 0 0 0 0 0 0 -4.6862 4.4753 6.5264 H 0 0 0 0 0 0 -5.9552 5.6042 6.0429 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 4 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 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 8 1 0 0 0 8 24 2 0 0 0 8 9 1 0 0 0 9 18 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 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 22 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 42 1 0 0 0 17 18 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 21 45 1 0 0 0 21 46 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 32 1 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 32 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02650239 > 27_R_32_26_29_28 > 69.3831 > 8.21752e-05 > 1 > 27_R_32_26_29_28 > 27_R_32_26_29_28 > ZINC02650239-646 $$$$ ZINC02652931 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.3542 7.9565 -0.1334 C 0 0 0 0 0 0 3.6014 6.4480 -0.0117 C 0 0 0 0 0 0 2.3233 5.6219 -0.2199 C 0 0 0 0 0 0 2.5667 4.1131 -0.0990 C 0 0 0 0 0 0 1.3321 3.4430 -0.3064 O 0 0 0 0 0 0 1.3160 2.0668 -0.2404 C 0 0 0 0 0 0 0.0753 1.4338 -0.4465 C 0 0 0 0 0 0 -0.0376 0.0308 -0.3976 C 0 0 0 0 0 0 1.0950 -0.7728 -0.1406 C 0 0 0 0 0 0 2.3436 -0.1395 0.0675 C 0 0 0 0 0 0 2.4543 1.2645 0.0184 C 0 0 0 0 0 0 0.9448 -2.2560 -0.0951 C 0 0 0 0 0 0 -0.1275 -2.8401 -0.2566 O 0 0 0 0 0 0 2.0995 -2.8898 0.1341 O 0 0 0 0 0 0 2.1106 -4.3072 0.2172 C 0 0 0 0 0 0 3.5444 -4.8168 0.4353 C 0 0 0 0 0 0 4.3903 -3.9874 0.7973 O 0 0 0 0 0 0 3.8687 -6.2680 0.1819 C 0 0 0 0 0 0 5.1601 -6.6601 -0.0980 C 0 0 0 0 0 0 5.4948 -7.9927 -0.3524 N 0 0 0 0 0 0 4.5213 -9.0133 -0.2800 C 0 0 0 0 0 0 4.8234 -10.2010 -0.4220 O 0 0 0 0 0 0 3.1997 -8.6155 -0.0352 N 0 0 0 0 0 0 2.8010 -7.2876 0.2094 C 0 0 0 0 0 0 1.6152 -7.0509 0.4581 O 0 0 0 0 0 0 2.1657 -9.6342 0.0212 C 0 0 0 0 0 0 6.8333 -8.4528 -0.6778 C 0 0 0 0 0 0 6.2207 -5.7601 -0.1441 N 0 0 0 0 0 0 2.9688 8.2157 -1.1200 H 0 0 0 0 0 0 2.6327 8.3000 0.6087 H 0 0 0 0 0 0 4.2776 8.5161 0.0189 H 0 0 0 0 0 0 4.0213 6.2307 0.9713 H 0 0 0 0 0 0 4.3544 6.1472 -0.7415 H 0 0 0 0 0 0 1.9024 5.8375 -1.2028 H 0 0 0 0 0 0 1.5696 5.9210 0.5096 H 0 0 0 0 0 0 2.9610 3.8802 0.8915 H 0 0 0 0 0 0 3.2983 3.7956 -0.8438 H 0 0 0 0 0 0 -0.8005 2.0345 -0.6443 H 0 0 0 0 0 0 -1.0035 -0.4272 -0.5593 H 0 0 0 0 0 0 3.2318 -0.7218 0.2689 H 0 0 0 0 0 0 3.4272 1.7009 0.1839 H 0 0 0 0 0 0 1.4810 -4.6235 1.0499 H 0 0 0 0 0 0 1.7052 -4.7325 -0.7020 H 0 0 0 0 0 0 1.3040 -9.2787 -0.5468 H 0 0 0 0 0 0 2.5076 -10.5668 -0.4282 H 0 0 0 0 0 0 1.9179 -9.7772 1.0738 H 0 0 0 0 0 0 7.2656 -8.8520 0.2407 H 0 0 0 0 0 0 6.7695 -9.2158 -1.4566 H 0 0 0 0 0 0 7.4256 -7.6323 -1.0766 H 0 0 0 0 0 0 6.0561 -4.8194 0.2124 H 0 0 0 0 0 0 7.1744 -6.0799 -0.0653 H 0 0 0 0 0 0 1 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 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 12 1 0 0 0 10 11 1 0 0 0 10 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 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 44 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 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02652931 > 30.7255 > 9.83917e-05 > 1 > ZINC02652931-647 $$$$ ZINC02654217 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 2.0988 2.8259 0.5851 C 0 0 0 0 0 0 2.5457 1.4933 0.7864 O 0 0 0 0 0 0 2.3335 0.5781 -0.2213 C 0 0 0 0 0 0 2.7762 -0.7392 0.0104 C 0 0 0 0 0 0 2.6012 -1.7421 -0.9620 C 0 0 0 0 0 0 1.9740 -1.4371 -2.1868 C 0 0 0 0 0 0 1.5308 -0.1212 -2.4309 C 0 0 0 0 0 0 1.7068 0.8803 -1.4562 C 0 0 0 0 0 0 1.7863 -2.5164 -3.2392 C 0 0 0 0 0 0 0.3837 -3.1217 -3.2190 C 0 0 0 0 0 0 -0.3608 -3.0473 -4.1948 O 0 0 0 0 0 0 0.0922 -3.7431 -2.0569 O 0 0 0 0 0 0 -1.1797 -4.3687 -1.8609 C 0 0 0 0 0 0 -1.2517 -5.7530 -2.5279 C 0 0 0 0 0 0 -2.3484 -6.2838 -2.6918 O 0 0 0 0 0 0 -0.0784 -6.3059 -2.8791 N 0 0 0 0 0 0 0.1844 -7.4855 -3.5007 C 0 0 0 0 0 0 1.3609 -7.7919 -4.1737 C 0 0 0 0 0 0 1.3563 -9.1399 -4.6599 C 0 0 0 0 0 0 0.2185 -9.8057 -4.3913 C 0 0 0 0 0 0 -0.9280 -8.8597 -3.5102 S 0 0 0 0 0 0 0.1736 -11.2036 -4.8557 C 0 0 0 0 0 0 1.6224 -11.4213 -5.3600 C 0 0 0 0 0 0 2.3137 -10.0272 -5.3850 C 0 0 0 0 0 0 2.4973 -6.8277 -4.3283 C 0 0 0 0 0 0 2.7107 -5.9010 -3.5505 O 0 0 0 0 0 0 3.2280 -6.9740 -5.4261 N 0 0 0 0 0 0 2.5982 3.2892 -0.2669 H 0 0 0 0 0 0 1.0187 2.8661 0.4379 H 0 0 0 0 0 0 2.3332 3.4209 1.4676 H 0 0 0 0 0 0 3.2552 -0.9807 0.9479 H 0 0 0 0 0 0 2.9466 -2.7462 -0.7607 H 0 0 0 0 0 0 1.0491 0.1247 -3.3666 H 0 0 0 0 0 0 1.3509 1.8736 -1.6811 H 0 0 0 0 0 0 1.9777 -2.0966 -4.2266 H 0 0 0 0 0 0 2.5163 -3.3109 -3.0860 H 0 0 0 0 0 0 -1.3383 -4.4974 -0.7904 H 0 0 0 0 0 0 -1.9934 -3.7376 -2.2236 H 0 0 0 0 0 0 0.7285 -5.7154 -2.7190 H 0 0 0 0 0 0 -0.0925 -11.8887 -4.0499 H 0 0 0 0 0 0 -0.5533 -11.3129 -5.6613 H 0 0 0 0 0 0 2.1457 -12.0570 -4.6445 H 0 0 0 0 0 0 1.6593 -11.9289 -6.3243 H 0 0 0 0 0 0 3.2912 -10.0571 -4.9020 H 0 0 0 0 0 0 2.4512 -9.6923 -6.4132 H 0 0 0 0 0 0 2.9848 -7.6924 -6.0865 H 0 0 0 0 0 0 3.9784 -6.3239 -5.5926 H 0 0 0 0 0 0 1 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 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 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 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 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 42 1 0 0 0 23 43 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 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC02654217 > 2.23731 > 4.90712e-05 > 1 > ZINC02654217-648 $$$$ ZINC02654432 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.5344 -0.9750 -0.0222 C 0 0 0 0 0 0 -0.7184 0.2828 -0.3465 C 0 0 0 0 0 0 -0.8570 1.3082 0.6895 N 0 0 0 0 0 0 0.2039 1.2403 1.6969 C 0 0 0 0 0 0 1.3733 2.1756 1.3633 C 0 0 0 0 0 0 -1.8630 2.2307 0.7165 C 0 0 0 0 0 0 -2.9461 2.1587 -0.1911 C 0 0 0 0 0 0 -3.9835 3.1094 -0.1652 C 0 0 0 0 0 0 -3.9805 4.1667 0.7676 C 0 0 0 0 0 0 -2.8982 4.2537 1.6842 C 0 0 0 0 0 0 -1.8644 3.2963 1.6504 C 0 0 0 0 0 0 -2.8083 5.2517 2.6155 O 0 0 0 0 0 0 -5.1060 5.1238 0.7092 C 0 0 0 0 0 0 -5.2564 6.0883 1.5489 N 0 0 0 0 0 0 -6.3506 6.8856 1.2175 N 0 0 2 0 0 0 -6.0773 8.4745 0.6069 S 0 0 0 0 0 0 -7.4014 9.0003 0.2448 O 0 0 0 0 0 0 -5.2549 9.1775 1.6017 O 0 0 0 0 0 0 -5.1324 8.1719 -0.9086 C 0 0 0 0 0 0 -5.8889 7.9315 -2.0754 C 0 0 0 0 0 0 -5.2524 7.6585 -3.3026 C 0 0 0 0 0 0 -3.8463 7.6216 -3.3613 C 0 0 0 0 0 0 -3.0836 7.8606 -2.2027 C 0 0 0 0 0 0 -3.7109 8.1371 -0.9675 C 0 0 0 0 0 0 -2.8273 8.3827 0.2446 C 0 0 0 0 0 0 -6.0746 7.4028 -4.5491 C 0 0 0 0 0 0 -1.4169 -1.7242 -0.8052 H 0 0 0 0 0 0 -1.2077 -1.4239 0.9160 H 0 0 0 0 0 0 -2.5978 -0.7555 0.0695 H 0 0 0 0 0 0 -1.0027 0.6850 -1.3193 H 0 0 0 0 0 0 0.3324 0.0092 -0.4564 H 0 0 0 0 0 0 -0.1966 1.4656 2.6859 H 0 0 0 0 0 0 0.5748 0.2170 1.7749 H 0 0 0 0 0 0 2.1498 2.1090 2.1254 H 0 0 0 0 0 0 1.8256 1.9149 0.4065 H 0 0 0 0 0 0 1.0550 3.2164 1.3065 H 0 0 0 0 0 0 -3.0108 1.3700 -0.9236 H 0 0 0 0 0 0 -4.7893 3.0144 -0.8783 H 0 0 0 0 0 0 -1.0635 3.4124 2.3627 H 0 0 0 0 0 0 -3.5676 5.8240 2.5776 H 0 0 0 0 0 0 -5.8247 4.9903 -0.1029 H 0 0 0 0 0 0 -6.9950 6.9573 2.0044 H 0 0 0 0 0 0 -6.9675 7.9572 -2.0165 H 0 0 0 0 0 0 -3.3445 7.4124 -4.2957 H 0 0 0 0 0 0 -2.0054 7.8301 -2.2699 H 0 0 0 0 0 0 -3.1199 7.7523 1.0829 H 0 0 0 0 0 0 -1.7813 8.1652 0.0281 H 0 0 0 0 0 0 -2.8906 9.4256 0.5564 H 0 0 0 0 0 0 -6.2554 6.3345 -4.6698 H 0 0 0 0 0 0 -7.0383 7.9103 -4.4930 H 0 0 0 0 0 0 -5.5567 7.7663 -5.4373 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 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 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 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 15 16 1 0 0 0 15 42 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 43 1 0 0 0 21 22 1 0 0 0 21 26 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 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC02654432 > 30.3857 > 5.85504e-05 > 1 > 15_R_16_14_42 > 15_R_16_14_42 > ZINC02654432-649 $$$$ ZINC02655884 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 0.7573 -0.0627 1.5487 C 0 0 0 0 0 0 0.2352 1.0315 0.5956 C 0 0 0 0 0 0 1.4129 1.7955 -0.0353 C 0 0 0 0 0 0 -0.8043 1.9834 1.2529 C 0 0 1 0 0 0 -1.0503 2.7693 0.5351 H 0 0 0 0 0 0 -2.1369 1.3123 1.6197 C 0 0 0 0 0 0 -2.3424 0.9823 2.7897 O 0 0 0 0 0 0 -3.0094 1.1392 0.6122 N 0 0 0 0 0 0 -4.3014 0.5480 0.6363 C 0 0 0 0 0 0 -4.7291 -0.3596 1.6361 C 0 0 0 0 0 0 -6.0202 -0.9209 1.5826 C 0 0 0 0 0 0 -6.8948 -0.5903 0.5285 C 0 0 0 0 0 0 -6.4697 0.3023 -0.4757 C 0 0 0 0 0 0 -5.1787 0.8640 -0.4235 C 0 0 0 0 0 0 -8.2277 -1.1706 0.4746 C 0 0 0 0 0 0 -9.2873 -1.6319 0.4307 N 0 0 0 0 0 0 -0.2652 2.6089 2.4528 N 0 0 0 0 0 0 0.2662 3.8294 2.5437 C 0 0 0 0 0 0 0.4702 4.5491 1.5685 O 0 0 0 0 0 0 0.6610 4.2561 3.9255 C 0 0 0 0 0 0 -0.0965 3.8605 5.0505 C 0 0 0 0 0 0 0.2761 4.2743 6.3517 C 0 0 0 0 0 0 1.4100 5.1025 6.5088 C 0 0 0 0 0 0 2.1699 5.5215 5.3929 C 0 0 0 0 0 0 1.7802 5.0949 4.1010 C 0 0 0 0 0 0 3.2583 6.3345 5.6356 O 0 0 0 0 0 0 4.0418 6.7608 4.5314 C 0 0 0 0 0 0 1.7820 5.4942 7.7686 O 0 0 0 0 0 0 1.2577 6.7588 8.1335 C 0 0 0 0 0 0 -0.4140 3.9242 7.4943 O 0 0 0 0 0 0 -1.5305 3.0557 7.3730 C 0 0 0 0 0 0 1.3161 0.3628 2.3830 H 0 0 0 0 0 0 -0.0554 -0.6589 1.9651 H 0 0 0 0 0 0 1.4251 -0.7493 1.0274 H 0 0 0 0 0 0 -0.2716 0.5203 -0.2247 H 0 0 0 0 0 0 2.0609 1.1253 -0.6007 H 0 0 0 0 0 0 1.0645 2.5694 -0.7201 H 0 0 0 0 0 0 2.0290 2.2823 0.7214 H 0 0 0 0 0 0 -2.7248 1.5329 -0.2706 H 0 0 0 0 0 0 -4.0824 -0.6474 2.4517 H 0 0 0 0 0 0 -6.3351 -1.6093 2.3544 H 0 0 0 0 0 0 -7.1342 0.5583 -1.2892 H 0 0 0 0 0 0 -4.8752 1.5470 -1.2039 H 0 0 0 0 0 0 -0.4291 2.0918 3.3042 H 0 0 0 0 0 0 -0.9707 3.2460 4.8997 H 0 0 0 0 0 0 2.3289 5.3963 3.2212 H 0 0 0 0 0 0 4.4830 5.9136 4.0045 H 0 0 0 0 0 0 3.4543 7.3572 3.8320 H 0 0 0 0 0 0 4.8588 7.3860 4.8913 H 0 0 0 0 0 0 1.6157 7.5458 7.4685 H 0 0 0 0 0 0 0.1669 6.7533 8.1134 H 0 0 0 0 0 0 1.5736 7.0062 9.1467 H 0 0 0 0 0 0 -2.3230 3.5064 6.7742 H 0 0 0 0 0 0 -1.2461 2.0973 6.9367 H 0 0 0 0 0 0 -1.9396 2.8574 8.3636 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 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 39 1 0 0 0 9 14 2 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 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 16 3 0 0 0 17 18 1 0 0 0 17 44 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 45 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02655884 > 4_S_17_6_2_5 > -0.286348 > 6.97713e-05 > 1 > 4_S_17_6_2_5 > 4_S_17_6_2_5 > ZINC02655884-650 $$$$ ZINC02656188 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.8424 5.9464 1.4978 C 0 0 0 0 0 0 2.2602 5.0045 0.3555 C 0 0 0 0 0 0 1.8927 3.6019 0.6355 N 0 0 0 0 0 0 0.5673 3.1218 0.3206 C 0 0 0 0 0 0 -0.4442 3.9890 -0.1642 C 0 0 0 0 0 0 -1.7296 3.5037 -0.4736 C 0 0 0 0 0 0 -2.0426 2.1356 -0.3055 C 0 0 0 0 0 0 -1.0446 1.2673 0.1831 C 0 0 0 0 0 0 0.2388 1.7526 0.4950 C 0 0 0 0 0 0 1.1597 0.9026 0.9685 N 0 0 0 0 0 0 2.4661 1.3120 1.4668 C 0 0 1 0 0 0 3.1990 0.7512 0.8836 H 0 0 0 0 0 0 2.8196 2.7901 1.2147 C 0 0 0 0 0 0 3.9406 3.1776 1.5523 O 0 0 0 0 0 0 2.6413 0.9485 2.9644 C 0 0 0 0 0 0 3.0557 -0.5090 3.1763 C 0 0 0 0 0 0 2.2906 -1.4041 2.8235 O 0 0 0 0 0 0 4.2480 -0.7072 3.7664 N 0 0 0 0 0 0 4.9048 -1.9268 4.0919 C 0 0 0 0 0 0 5.9623 -1.8579 5.0223 C 0 0 0 0 0 0 6.6715 -3.0186 5.3813 C 0 0 0 0 0 0 6.3374 -4.2594 4.8077 C 0 0 0 0 0 0 5.2874 -4.3486 3.8614 C 0 0 0 0 0 0 4.5831 -3.1783 3.5112 C 0 0 0 0 0 0 4.9007 -5.5182 3.2433 O 0 0 0 0 0 0 5.5772 -6.7173 3.5897 C 0 0 0 0 0 0 -3.3904 1.5864 -0.6239 C 0 0 0 0 0 0 -3.6926 0.4003 -0.4855 O 0 0 0 0 0 0 -4.2456 2.5222 -1.0795 O 0 0 0 0 0 0 -5.5678 2.1471 -1.4248 C 0 0 0 0 0 0 -6.3310 3.3825 -1.9104 C 0 0 0 0 0 0 0.7687 5.9113 1.6820 H 0 0 0 0 0 0 2.3474 5.6798 2.4270 H 0 0 0 0 0 0 2.1063 6.9782 1.2651 H 0 0 0 0 0 0 3.3346 5.1061 0.1899 H 0 0 0 0 0 0 1.8308 5.3290 -0.5913 H 0 0 0 0 0 0 -0.2688 5.0437 -0.3040 H 0 0 0 0 0 0 -2.4718 4.1984 -0.8409 H 0 0 0 0 0 0 -1.2694 0.2187 0.3223 H 0 0 0 0 0 0 0.9038 -0.0651 1.1258 H 0 0 0 0 0 0 3.3861 1.5880 3.4405 H 0 0 0 0 0 0 1.7136 1.1308 3.5079 H 0 0 0 0 0 0 4.7313 0.1321 4.0429 H 0 0 0 0 0 0 6.2362 -0.9159 5.4747 H 0 0 0 0 0 0 7.4762 -2.9577 6.0992 H 0 0 0 0 0 0 6.9046 -5.1273 5.1068 H 0 0 0 0 0 0 3.7958 -3.2695 2.7784 H 0 0 0 0 0 0 5.1494 -7.5465 3.0264 H 0 0 0 0 0 0 6.6378 -6.6625 3.3410 H 0 0 0 0 0 0 5.4644 -6.9465 4.6502 H 0 0 0 0 0 0 -5.5450 1.3868 -2.2070 H 0 0 0 0 0 0 -6.0678 1.7120 -0.5581 H 0 0 0 0 0 0 -7.3538 3.1231 -2.1836 H 0 0 0 0 0 0 -6.3757 4.1461 -1.1336 H 0 0 0 0 0 0 -5.8516 3.8201 -2.7863 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 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 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 7 8 2 0 0 0 7 27 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 40 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 11 15 1 0 0 0 13 14 2 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 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 46 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02656188 > 11_R_10_13_15_12 > 28.2928 > 0.000112837 > 1 > 11_R_10_13_15_12 > 11_R_10_13_15_12 > ZINC02656188-651 $$$$ ZINC02656259 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.7786 1.4604 4.2479 C 0 0 0 0 0 0 7.1173 2.3935 3.2551 C 0 0 0 0 0 0 7.7922 2.7730 2.0783 C 0 0 0 0 0 0 7.1749 3.6380 1.1552 C 0 0 0 0 0 0 5.8718 4.1365 1.3960 C 0 0 0 0 0 0 5.2057 3.7566 2.5869 C 0 0 0 0 0 0 5.8245 2.8915 3.5081 C 0 0 0 0 0 0 5.2227 4.9815 0.4403 N 0 0 0 0 0 0 5.1729 4.7330 -0.8793 C 0 0 0 0 0 0 5.6344 3.7554 -1.4669 O 0 0 0 0 0 0 4.3818 5.8022 -1.6152 C 0 0 0 0 0 0 3.7018 6.5627 -0.4718 C 0 0 2 0 0 0 3.8211 7.6415 -0.5785 H 0 0 0 0 0 0 4.4959 6.0719 0.7457 C 0 0 0 0 0 0 4.4217 6.6315 1.8384 O 0 0 0 0 0 0 2.2627 6.2403 -0.2544 N 0 0 1 0 0 0 1.9573 4.8651 -0.1806 N 0 0 0 0 0 0 1.4118 4.3438 0.9277 C 0 0 0 0 0 0 0.9774 5.0308 1.8483 O 0 0 0 0 0 0 1.3653 2.8493 0.9760 C 0 0 0 0 0 0 0.2208 2.1975 1.4757 C 0 0 0 0 0 0 0.1741 0.7848 1.5550 C 0 0 0 0 0 0 1.2996 0.0365 1.1415 C 0 0 0 0 0 0 2.4712 0.6777 0.6757 C 0 0 0 0 0 0 2.4896 2.0887 0.5886 C 0 0 0 0 0 0 3.5447 -0.1158 0.3270 O 0 0 0 0 0 0 4.8138 0.5035 0.1616 C 0 0 0 0 0 0 1.2584 -1.3306 1.2355 O 0 0 0 0 0 0 0.9938 -1.9700 -0.0011 C 0 0 0 0 0 0 -0.9201 0.0796 2.0120 O 0 0 0 0 0 0 -2.0123 0.8066 2.5537 C 0 0 0 0 0 0 8.2853 2.0348 5.0236 H 0 0 0 0 0 0 7.0394 0.8157 4.7245 H 0 0 0 0 0 0 8.5134 0.8220 3.7566 H 0 0 0 0 0 0 8.7858 2.4000 1.8759 H 0 0 0 0 0 0 7.7115 3.9055 0.2560 H 0 0 0 0 0 0 4.2105 4.1177 2.8078 H 0 0 0 0 0 0 5.2988 2.6113 4.4098 H 0 0 0 0 0 0 3.6774 5.3599 -2.3194 H 0 0 0 0 0 0 5.0685 6.4419 -2.1699 H 0 0 0 0 0 0 1.9360 6.6802 0.6107 H 0 0 0 0 0 0 2.1717 4.2587 -0.9596 H 0 0 0 0 0 0 -0.6130 2.8070 1.7914 H 0 0 0 0 0 0 3.3760 2.5995 0.2482 H 0 0 0 0 0 0 5.5754 -0.2653 0.0336 H 0 0 0 0 0 0 4.8367 1.1372 -0.7255 H 0 0 0 0 0 0 5.0903 1.0952 1.0354 H 0 0 0 0 0 0 1.7847 -1.7837 -0.7284 H 0 0 0 0 0 0 0.9281 -3.0468 0.1528 H 0 0 0 0 0 0 0.0454 -1.6327 -0.4218 H 0 0 0 0 0 0 -1.7009 1.4285 3.3942 H 0 0 0 0 0 0 -2.4894 1.4311 1.7975 H 0 0 0 0 0 0 -2.7616 0.1064 2.9225 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 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 39 1 0 0 0 11 40 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 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02656259 > 12_R_16_14_11_13 > 52.3208 > 0.000112027 > 1 > 12_R_16_14_11_13 > 16_S_17_12_41 > 12_R_16_14_11_13 > 16_S_17_12_41 > ZINC02656259-652 $$$$ ZINC02656260 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.0323 7.0040 -0.6308 C 0 0 0 0 0 0 -5.1878 5.7469 -0.6552 C 0 0 0 0 0 0 -4.1228 5.5996 0.2544 C 0 0 0 0 0 0 -3.3341 4.4337 0.2399 C 0 0 0 0 0 0 -3.5976 3.3966 -0.6875 C 0 0 0 0 0 0 -4.6709 3.5542 -1.5975 C 0 0 0 0 0 0 -5.4597 4.7201 -1.5808 C 0 0 0 0 0 0 -2.7938 2.2110 -0.7046 N 0 0 0 0 0 0 -3.2775 0.9593 -0.7568 C 0 0 0 0 0 0 -4.4611 0.6225 -0.7707 O 0 0 0 0 0 0 -2.1587 -0.0683 -0.8208 C 0 0 0 0 0 0 -0.8906 0.7693 -0.6375 C 0 0 1 0 0 0 -0.1929 0.6059 -1.4607 H 0 0 0 0 0 0 -1.4511 2.1989 -0.6703 C 0 0 0 0 0 0 -0.7022 3.1811 -0.6520 O 0 0 0 0 0 0 -0.2194 0.5555 0.6665 N 0 0 2 0 0 0 1.0047 1.2315 0.7606 N 0 0 0 0 0 0 2.1682 0.5729 0.6920 C 0 0 0 0 0 0 2.2341 -0.6539 0.6243 O 0 0 0 0 0 0 3.4005 1.4249 0.7552 C 0 0 0 0 0 0 3.4194 2.7161 0.1810 C 0 0 0 0 0 0 4.5887 3.5115 0.2344 C 0 0 0 0 0 0 5.7447 2.9896 0.8567 C 0 0 0 0 0 0 5.7494 1.6936 1.4214 C 0 0 0 0 0 0 4.5686 0.9157 1.3587 C 0 0 0 0 0 0 6.9223 1.2601 2.0050 O 0 0 0 0 0 0 6.9481 -0.0325 2.5912 C 0 0 0 0 0 0 6.8741 3.7634 0.9224 O 0 0 0 0 0 0 7.7866 3.5056 -0.1305 C 0 0 0 0 0 0 4.6771 4.7803 -0.3008 O 0 0 0 0 0 0 3.5146 5.3578 -0.8763 C 0 0 0 0 0 0 -5.4125 7.8794 -0.8262 H 0 0 0 0 0 0 -6.8203 6.9707 -1.3836 H 0 0 0 0 0 0 -6.5012 7.1250 0.3460 H 0 0 0 0 0 0 -3.9064 6.3811 0.9683 H 0 0 0 0 0 0 -2.5240 4.3469 0.9497 H 0 0 0 0 0 0 -4.9040 2.7809 -2.3156 H 0 0 0 0 0 0 -6.2757 4.8180 -2.2821 H 0 0 0 0 0 0 -2.1772 -0.5695 -1.7886 H 0 0 0 0 0 0 -2.2905 -0.8167 -0.0390 H 0 0 0 0 0 0 -0.0198 -0.4378 0.7973 H 0 0 0 0 0 0 0.9975 2.2405 0.8428 H 0 0 0 0 0 0 2.5315 3.0843 -0.3097 H 0 0 0 0 0 0 4.5321 -0.0812 1.7722 H 0 0 0 0 0 0 6.2248 -0.1169 3.4034 H 0 0 0 0 0 0 6.7552 -0.8102 1.8510 H 0 0 0 0 0 0 7.9369 -0.2162 3.0112 H 0 0 0 0 0 0 7.3287 3.6934 -1.1027 H 0 0 0 0 0 0 8.6504 4.1629 -0.0337 H 0 0 0 0 0 0 8.1445 2.4755 -0.1056 H 0 0 0 0 0 0 3.7456 6.3683 -1.2131 H 0 0 0 0 0 0 3.1761 4.7914 -1.7449 H 0 0 0 0 0 0 2.7026 5.4305 -0.1514 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 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 39 1 0 0 0 11 40 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 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02656260 > 12_S_16_14_11_13 > 52.711 > 7.11402e-05 > 1 > 12_S_16_14_11_13 > 16_R_17_12_41 > 12_S_16_14_11_13 > 16_R_17_12_41 > ZINC02656260-653 $$$$ ZINC02656912 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.5604 -6.7793 0.0211 C 0 0 0 0 0 0 0.5159 -5.5391 0.9401 C 0 0 0 0 0 0 1.9412 -5.3039 1.4784 C 0 0 0 0 0 0 -0.4284 -5.8611 2.1154 C 0 0 0 0 0 0 0.0235 -4.2728 0.2160 C 0 0 0 0 0 0 -0.3435 -4.2744 -1.1503 C 0 0 0 0 0 0 -0.7894 -3.0973 -1.7797 C 0 0 0 0 0 0 -0.8807 -1.8839 -1.0580 C 0 0 0 0 0 0 -0.5174 -1.8705 0.3052 C 0 0 0 0 0 0 -0.0700 -3.0572 0.9316 C 0 0 0 0 0 0 -0.6373 -0.6160 0.9568 N 0 0 0 0 0 0 -0.3853 -0.2413 2.2221 C 0 0 0 0 0 0 0.0280 -0.9890 3.1052 O 0 0 0 0 0 0 -0.6417 1.2323 2.5570 C 0 0 0 0 0 0 -1.1152 1.9293 1.4054 O 0 0 0 0 0 0 -1.3966 3.2308 1.4972 C 0 0 0 0 0 0 -1.2849 3.9184 2.5138 O 0 0 0 0 0 0 -1.8891 3.8152 0.1761 C 0 0 0 0 0 0 -2.1768 5.2294 0.3428 N 0 0 0 0 0 0 -2.6245 6.0226 -0.6287 C 0 0 0 0 0 0 -2.8367 5.6192 -1.7706 O 0 0 0 0 0 0 -2.8538 7.4304 -0.2501 C 0 0 0 0 0 0 -3.3021 8.4889 -0.9919 C 0 0 0 0 0 0 -3.3328 9.6146 -0.1215 C 0 0 0 0 0 0 -2.9000 9.1620 1.0925 C 0 0 0 0 0 0 -2.6040 7.8341 1.0324 O 0 0 0 0 0 0 -1.3088 -0.6893 -1.6054 O 0 0 0 0 0 0 -1.6808 -0.6745 -2.9761 C 0 0 0 0 0 0 1.2377 -6.6329 -0.8212 H 0 0 0 0 0 0 0.9124 -7.6589 0.5611 H 0 0 0 0 0 0 -0.4262 -7.0242 -0.3739 H 0 0 0 0 0 0 1.9793 -4.4900 2.2026 H 0 0 0 0 0 0 2.3309 -6.1915 1.9776 H 0 0 0 0 0 0 2.6297 -5.0525 0.6708 H 0 0 0 0 0 0 -1.4510 -6.0121 1.7678 H 0 0 0 0 0 0 -0.1218 -6.7682 2.6369 H 0 0 0 0 0 0 -0.4520 -5.0617 2.8562 H 0 0 0 0 0 0 -0.2928 -5.1717 -1.7468 H 0 0 0 0 0 0 -1.0563 -3.1554 -2.8232 H 0 0 0 0 0 0 0.2090 -3.0539 1.9724 H 0 0 0 0 0 0 -0.9727 0.1248 0.3571 H 0 0 0 0 0 0 -1.3735 1.2862 3.3652 H 0 0 0 0 0 0 0.2874 1.6767 2.9187 H 0 0 0 0 0 0 -1.1280 3.6795 -0.5930 H 0 0 0 0 0 0 -2.7882 3.2892 -0.1467 H 0 0 0 0 0 0 -2.0232 5.6258 1.2611 H 0 0 0 0 0 0 -3.5725 8.4438 -2.0372 H 0 0 0 0 0 0 -3.6333 10.6261 -0.3543 H 0 0 0 0 0 0 -2.7500 9.6264 2.0570 H 0 0 0 0 0 0 -1.9922 0.3325 -3.2538 H 0 0 0 0 0 0 -0.8438 -0.9491 -3.6196 H 0 0 0 0 0 0 -2.5206 -1.3434 -3.1688 H 0 0 0 0 0 0 1 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 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 27 1 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 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 42 1 0 0 0 14 43 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 44 1 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 22 1 0 0 0 22 26 1 0 0 0 22 23 2 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 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC02656912 > -35.7331 > 8.02221e-05 > 1 > ZINC02656912-654 $$$$ ZINC02657056 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 6.3989 7.2374 -1.7203 C 0 0 0 0 0 0 5.0383 6.5332 -1.5647 C 0 0 0 0 0 0 4.7737 5.7883 -0.2206 C 0 0 0 0 0 0 5.0708 6.7529 0.9528 C 0 0 0 0 0 0 5.7285 4.5780 -0.1077 C 0 0 0 0 0 0 3.2668 5.3354 -0.1664 C 0 0 0 0 0 0 2.8341 4.6871 1.1766 C 0 0 0 0 0 0 1.3300 4.3613 1.2169 C 0 0 0 0 0 0 0.8748 3.4658 0.0442 C 0 0 0 0 0 0 1.3396 4.0625 -1.3029 C 0 0 0 0 0 0 2.8419 4.4000 -1.3303 C 0 0 0 0 0 0 1.2557 1.9930 0.2281 C 0 0 0 0 0 0 2.4047 1.5516 0.1956 O 0 0 0 0 0 0 0.1398 1.2820 0.3917 N 0 0 0 0 0 0 -0.9494 2.0427 0.2448 C 0 0 0 0 0 0 -2.1153 1.6588 0.2526 O 0 0 0 0 0 0 -0.5668 3.3069 0.0569 N 0 0 0 0 0 0 0.1064 -0.1755 0.5175 C 0 0 0 0 0 0 0.0759 -0.5987 1.9891 C 0 0 0 0 0 0 0.1412 0.2492 2.8799 O 0 0 0 0 0 0 -0.0380 -1.9200 2.2007 N 0 0 0 0 0 0 -0.1257 -2.6572 3.4202 C 0 0 0 0 0 0 0.3906 -2.1309 4.6311 C 0 0 0 0 0 0 0.3155 -2.8611 5.8289 C 0 0 0 0 0 0 -0.2663 -4.1376 5.8349 C 0 0 0 0 0 0 -0.7672 -4.6840 4.6401 C 0 0 0 0 0 0 -0.7086 -3.9640 3.4193 C 0 0 0 0 0 0 -1.2369 -4.6137 2.1699 C 0 0 0 0 0 0 -1.0054 -4.2049 1.0300 O 0 0 0 0 0 0 -2.1253 -5.8451 2.3216 C 0 0 0 0 0 0 6.5048 7.6330 -2.7307 H 0 0 0 0 0 0 6.5036 8.0830 -1.0412 H 0 0 0 0 0 0 7.2342 6.5584 -1.5535 H 0 0 0 0 0 0 4.9626 5.8302 -2.3934 H 0 0 0 0 0 0 4.2550 7.2741 -1.7307 H 0 0 0 0 0 0 4.9716 6.2690 1.9230 H 0 0 0 0 0 0 6.0945 7.1241 0.9311 H 0 0 0 0 0 0 4.4061 7.6172 0.9393 H 0 0 0 0 0 0 5.6291 3.8974 -0.9527 H 0 0 0 0 0 0 6.7717 4.8905 -0.0738 H 0 0 0 0 0 0 5.5541 4.0011 0.7996 H 0 0 0 0 0 0 2.6712 6.2444 -0.2682 H 0 0 0 0 0 0 3.0387 5.3470 2.0171 H 0 0 0 0 0 0 3.4027 3.7757 1.3600 H 0 0 0 0 0 0 0.7665 5.2948 1.2044 H 0 0 0 0 0 0 1.0953 3.8820 2.1695 H 0 0 0 0 0 0 1.1150 3.3732 -2.1187 H 0 0 0 0 0 0 0.7733 4.9705 -1.5128 H 0 0 0 0 0 0 3.0503 4.8548 -2.2965 H 0 0 0 0 0 0 3.4196 3.4764 -1.3001 H 0 0 0 0 0 0 -1.2200 4.0619 -0.0713 H 0 0 0 0 0 0 -0.7699 -0.5812 0.0091 H 0 0 0 0 0 0 0.9784 -0.6229 0.0376 H 0 0 0 0 0 0 -0.1811 -2.4798 1.3675 H 0 0 0 0 0 0 0.8627 -1.1604 4.6664 H 0 0 0 0 0 0 0.7112 -2.4391 6.7414 H 0 0 0 0 0 0 -0.3197 -4.7014 6.7555 H 0 0 0 0 0 0 -1.1895 -5.6763 4.6876 H 0 0 0 0 0 0 -2.9099 -5.6626 3.0555 H 0 0 0 0 0 0 -2.5983 -6.0844 1.3693 H 0 0 0 0 0 0 -1.5335 -6.7044 2.6350 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 3 5 1 0 0 0 3 6 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 8 46 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 47 1 0 0 0 10 48 1 0 0 0 11 49 1 0 0 0 11 50 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 52 1 0 0 0 18 53 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 54 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 55 1 0 0 0 24 25 1 0 0 0 24 56 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 M END > ZINC02657056 > -11.7336 > 0.000107014 > 1 > ZINC02657056-655 $$$$ ZINC02659731 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -0.6727 0.8382 -0.6444 C 0 0 0 0 0 0 -0.7154 -0.6795 -0.4192 C 0 0 0 0 0 0 -0.3102 -1.0211 1.0242 C 0 0 0 0 0 0 0.1482 -1.4053 -1.4787 C 0 0 0 0 0 0 0.0825 -2.8605 -1.4114 N 0 0 0 0 0 0 -0.9782 -3.5970 -1.9472 C 0 0 0 0 0 0 -1.0322 -4.9717 -1.8761 C 0 0 0 0 0 0 0.0744 -5.6992 -1.2252 C 0 0 0 0 0 0 0.1111 -6.9244 -1.0786 O 0 0 0 0 0 0 1.1283 -4.9121 -0.7236 N 0 0 0 0 0 0 1.1627 -3.5110 -0.7674 C 0 0 0 0 0 0 2.0899 -2.8813 -0.2522 O 0 0 0 0 0 0 2.2218 -5.6068 -0.0653 C 0 0 0 0 0 0 -2.1910 -5.7266 -2.4773 C 0 0 0 0 0 0 -3.2985 -5.2124 -2.6859 O 0 0 0 0 0 0 -2.0102 -7.1967 -2.8878 C 0 0 0 0 0 0 -3.0484 -7.5914 -3.7724 O 0 0 0 0 0 0 -3.0438 -8.8295 -4.2773 C 0 0 0 0 0 0 -2.1666 -9.6575 -4.0277 O 0 0 0 0 0 0 -4.2027 -9.0948 -5.1743 C 0 0 0 0 0 0 -5.1937 -8.1166 -5.4223 C 0 0 0 0 0 0 -6.2737 -8.4072 -6.2748 C 0 0 0 0 0 0 -6.3738 -9.6714 -6.8844 C 0 0 0 0 0 0 -5.3968 -10.6683 -6.6537 C 0 0 0 0 0 0 -4.3163 -10.3603 -5.7933 C 0 0 0 0 0 0 -5.4937 -11.8893 -7.2433 N 0 0 0 0 0 0 -4.3796 -12.8331 -7.2994 C 0 0 0 0 0 0 -6.7217 -12.3717 -7.8709 C 0 0 0 0 0 0 -1.9701 -2.8429 -2.5697 N 0 0 0 0 0 0 0.3383 1.2286 -0.5205 H 0 0 0 0 0 0 -1.0082 1.0996 -1.6484 H 0 0 0 0 0 0 -1.3182 1.3614 0.0620 H 0 0 0 0 0 0 -1.7524 -0.9929 -0.5430 H 0 0 0 0 0 0 -0.9109 -0.4667 1.7457 H 0 0 0 0 0 0 -0.4488 -2.0805 1.2395 H 0 0 0 0 0 0 0.7374 -0.7799 1.2089 H 0 0 0 0 0 0 -0.1565 -1.1408 -2.4916 H 0 0 0 0 0 0 1.1901 -1.0848 -1.4328 H 0 0 0 0 0 0 2.4545 -6.5125 -0.6280 H 0 0 0 0 0 0 3.1186 -4.9866 -0.0499 H 0 0 0 0 0 0 1.8860 -5.8395 0.9460 H 0 0 0 0 0 0 -1.0428 -7.3260 -3.3752 H 0 0 0 0 0 0 -2.0351 -7.8287 -1.9992 H 0 0 0 0 0 0 -5.1388 -7.1387 -4.9639 H 0 0 0 0 0 0 -7.0283 -7.6580 -6.4643 H 0 0 0 0 0 0 -7.2107 -9.8548 -7.5402 H 0 0 0 0 0 0 -3.5590 -11.1017 -5.5866 H 0 0 0 0 0 0 -4.2456 -13.3228 -6.3340 H 0 0 0 0 0 0 -4.5356 -13.6078 -8.0511 H 0 0 0 0 0 0 -3.4510 -12.3220 -7.5578 H 0 0 0 0 0 0 -7.5901 -12.1383 -7.2533 H 0 0 0 0 0 0 -6.8583 -11.9071 -8.8481 H 0 0 0 0 0 0 -6.7128 -13.4534 -8.0106 H 0 0 0 0 0 0 -2.8454 -3.3113 -2.8008 H 0 0 0 0 0 0 -2.0534 -1.8530 -2.3912 H 0 0 0 0 0 0 1 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 37 1 0 0 0 4 38 1 0 0 0 5 11 1 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 14 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 39 1 0 0 0 13 40 1 0 0 0 13 41 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 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 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 26 1 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 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC02659731 > 22.852 > 0.000106449 > 1 > ZINC02659731-656 $$$$ ZINC02660322 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 4.9415 3.0850 -0.4374 C 0 0 0 0 0 0 4.4895 2.4702 -1.7733 C 0 0 0 0 0 0 5.0541 3.2798 -2.9577 C 0 0 0 0 0 0 4.8019 0.9488 -1.8587 C 0 0 1 0 0 0 4.4490 0.4906 -0.9329 H 0 0 0 0 0 0 4.0848 0.2157 -3.0020 C 0 0 0 0 0 0 4.6547 -0.2683 -3.9805 O 0 0 0 0 0 0 2.7622 0.2016 -2.7979 O 0 0 0 0 0 0 1.9089 -0.4294 -3.7530 C 0 0 0 0 0 0 0.4422 -0.1949 -3.3836 C 0 0 0 0 0 0 -0.4290 -0.7386 -4.0573 O 0 0 0 0 0 0 0.2337 0.6108 -2.3304 N 0 0 0 0 0 0 -0.9113 1.0246 -1.7758 C 0 0 0 0 0 0 -2.0412 0.7511 -2.1771 O 0 0 0 0 0 0 -0.6914 1.9430 -0.6259 C 0 0 0 0 0 0 0.3900 2.0442 0.2121 C 0 0 0 0 0 0 0.1164 3.0638 1.1633 C 0 0 0 0 0 0 -1.1302 3.5507 0.8954 C 0 0 0 0 0 0 -1.6448 2.8686 -0.1956 N 0 0 0 0 0 0 -2.9619 3.1189 -0.7612 C 0 0 0 0 0 0 6.2352 0.7038 -1.9541 N 0 0 0 0 0 0 7.0308 0.3671 -0.9370 C 0 0 0 0 0 0 6.6426 0.3118 0.2277 O 0 0 0 0 0 0 8.4665 0.1196 -1.2981 C 0 0 0 0 0 0 8.8195 -0.4768 -2.5306 C 0 0 0 0 0 0 10.1718 -0.7145 -2.8486 C 0 0 0 0 0 0 11.1968 -0.3674 -1.9339 C 0 0 0 0 0 0 10.8374 0.2118 -0.7014 C 0 0 0 0 0 0 9.4865 0.4487 -0.3813 C 0 0 0 0 0 0 12.5411 -0.5625 -2.1628 O 0 0 0 0 0 0 12.9323 -1.1620 -3.3889 C 0 0 0 0 0 0 4.5972 4.1149 -0.3395 H 0 0 0 0 0 0 4.5447 2.5253 0.4105 H 0 0 0 0 0 0 6.0278 3.0938 -0.3434 H 0 0 0 0 0 0 3.4044 2.5816 -1.8012 H 0 0 0 0 0 0 4.7008 2.8979 -3.9159 H 0 0 0 0 0 0 4.7492 4.3251 -2.8958 H 0 0 0 0 0 0 6.1445 3.2615 -2.9743 H 0 0 0 0 0 0 2.1015 -1.5033 -3.7868 H 0 0 0 0 0 0 2.0811 -0.0318 -4.7553 H 0 0 0 0 0 0 1.0663 0.9625 -1.8933 H 0 0 0 0 0 0 1.2877 1.4455 0.1634 H 0 0 0 0 0 0 0.7580 3.3984 1.9666 H 0 0 0 0 0 0 -1.7030 4.3222 1.3918 H 0 0 0 0 0 0 -3.6022 2.2499 -0.6056 H 0 0 0 0 0 0 -3.4246 3.9827 -0.2836 H 0 0 0 0 0 0 -2.8793 3.3165 -1.8304 H 0 0 0 0 0 0 6.6289 0.7070 -2.8820 H 0 0 0 0 0 0 8.0580 -0.7698 -3.2389 H 0 0 0 0 0 0 10.3967 -1.1708 -3.8003 H 0 0 0 0 0 0 11.6089 0.4732 0.0082 H 0 0 0 0 0 0 9.2313 0.8869 0.5736 H 0 0 0 0 0 0 14.0183 -1.2508 -3.4152 H 0 0 0 0 0 0 12.5171 -2.1654 -3.4923 H 0 0 0 0 0 0 12.6307 -0.5549 -4.2436 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 21 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 39 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 41 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 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 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 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 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC02660322 > 4_S_21_6_2_5 > -38.4924 > 4.86412e-05 > 1 > 4_S_21_6_2_5 > 4_S_21_6_2_5 > ZINC02660322-657 $$$$ ZINC02661197 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -12.1939 1.2059 3.8283 C 0 0 0 0 0 0 -11.9700 2.4225 4.6992 C 0 0 0 0 0 0 -12.8004 2.8904 5.7823 C 0 0 0 0 0 0 -12.2066 4.0156 6.3118 C 0 0 0 0 0 0 -11.0673 4.2465 5.5759 N 0 0 0 0 0 0 -10.4642 5.0497 5.6861 H 0 0 0 0 0 0 -10.9061 3.2864 4.6029 C 0 0 0 0 0 0 -9.7397 3.3559 3.6919 C 0 0 0 0 0 0 -9.8317 2.9914 2.5223 O 0 0 0 0 0 0 -8.5958 3.7505 4.2753 N 0 0 0 0 0 0 -7.3216 3.9654 3.6866 C 0 0 0 0 0 0 -6.1937 3.9141 4.5358 C 0 0 0 0 0 0 -4.9015 4.1387 4.0200 C 0 0 0 0 0 0 -4.7357 4.4294 2.6524 C 0 0 0 0 0 0 -5.8518 4.4934 1.7974 C 0 0 0 0 0 0 -7.1436 4.2669 2.3131 C 0 0 0 0 0 0 -3.0944 4.7047 1.9888 S 0 0 0 0 0 0 -2.2190 5.0477 3.1212 O 0 0 0 0 0 0 -3.2354 5.6475 0.8678 O 0 0 0 0 0 0 -2.6989 3.1894 1.4111 N 0 0 0 0 0 0 -1.5949 2.9702 0.7747 C 0 0 0 0 0 0 -0.5113 4.0208 0.4806 C 0 0 0 0 0 0 -0.3810 4.3595 -1.0162 C 0 0 0 0 0 0 0.5065 3.3816 -1.8026 C 0 0 0 0 0 0 -0.0364 1.9467 -1.8587 C 0 0 0 0 0 0 -0.1375 1.2847 -0.4760 C 0 0 0 0 0 0 -1.3184 1.7100 0.2629 N 0 0 0 0 0 0 -12.5818 4.9401 7.4295 C 0 0 0 0 0 0 -14.0785 2.3531 6.3451 C 0 0 0 0 0 0 -14.5378 2.7093 7.4299 O 0 0 0 0 0 0 -14.8543 1.3383 5.5177 C 0 0 0 0 0 0 -12.4301 0.3329 4.4353 H 0 0 0 0 0 0 -13.0096 1.3835 3.1277 H 0 0 0 0 0 0 -11.3059 0.9600 3.2464 H 0 0 0 0 0 0 -8.6477 3.8151 5.2781 H 0 0 0 0 0 0 -6.3049 3.6927 5.5875 H 0 0 0 0 0 0 -4.0351 4.0911 4.6639 H 0 0 0 0 0 0 -5.7087 4.7188 0.7504 H 0 0 0 0 0 0 -7.9846 4.3338 1.6379 H 0 0 0 0 0 0 0.4438 3.6743 0.8759 H 0 0 0 0 0 0 -0.6913 4.9474 1.0203 H 0 0 0 0 0 0 0.0605 5.3530 -1.1018 H 0 0 0 0 0 0 -1.3685 4.4392 -1.4740 H 0 0 0 0 0 0 1.5108 3.3770 -1.3768 H 0 0 0 0 0 0 0.6180 3.7536 -2.8218 H 0 0 0 0 0 0 0.6415 1.3557 -2.4759 H 0 0 0 0 0 0 -1.0014 1.9220 -2.3673 H 0 0 0 0 0 0 -0.2054 0.2038 -0.6040 H 0 0 0 0 0 0 0.7644 1.4645 0.1111 H 0 0 0 0 0 0 -1.9962 0.9767 0.4082 H 0 0 0 0 0 0 -13.5866 5.3374 7.2818 H 0 0 0 0 0 0 -12.5709 4.4145 8.3850 H 0 0 0 0 0 0 -11.8984 5.7857 7.5052 H 0 0 0 0 0 0 -15.8748 1.2574 5.8908 H 0 0 0 0 0 0 -14.8956 1.6497 4.4751 H 0 0 0 0 0 0 -14.3861 0.3577 5.5850 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 29 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 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 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 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 2 0 0 0 21 27 1 0 0 0 21 22 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 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 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 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC02661197 > 37.5955 > 0.000129168 > 1 > ZINC02661197-658 $$$$ ZINC02662214 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.9776 2.0917 -0.9968 C 0 0 0 0 0 0 0.0227 1.5252 0.0121 C 0 0 0 0 0 0 -0.5460 1.6320 1.3080 O 0 0 0 0 0 0 0.1793 1.1805 2.3917 C 0 0 0 0 0 0 1.4719 0.6087 2.2881 C 0 0 0 0 0 0 2.1674 0.1616 3.4328 C 0 0 0 0 0 0 1.5528 0.2952 4.6986 C 0 0 0 0 0 0 0.2700 0.8615 4.8118 C 0 0 0 0 0 0 -0.4267 1.3068 3.6621 C 0 0 0 0 0 0 -1.6847 1.8714 3.7009 O 0 0 0 0 0 0 -2.3579 1.9575 4.9479 C 0 0 0 0 0 0 -3.7495 2.5697 4.7172 C 0 0 0 0 0 0 -4.6162 1.6765 3.8150 C 0 0 0 0 0 0 -4.4595 2.8535 6.0493 C 0 0 0 0 0 0 3.5243 -0.4338 3.2704 C 0 0 0 0 0 0 4.0994 -0.5383 2.1871 O 0 0 0 0 0 0 4.0558 -0.8522 4.4315 O 0 0 0 0 0 0 5.3559 -1.4375 4.4365 C 0 0 0 0 0 0 5.7438 -1.8504 5.8585 C 0 0 0 0 0 0 6.8973 -2.2119 6.0829 O 0 0 0 0 0 0 4.7711 -1.7942 6.7815 N 0 0 0 0 0 0 4.8185 -2.0974 8.1554 C 0 0 0 0 0 0 5.9423 -2.5724 8.8862 C 0 0 0 0 0 0 5.4524 -2.7008 10.1547 C 0 0 0 0 0 0 4.1427 -2.3359 10.1924 O 0 0 0 0 0 0 3.7454 -1.9512 8.9066 N 0 0 0 0 0 0 6.0580 -3.1449 11.4403 C 0 0 0 0 0 0 -0.5861 2.0323 -2.0122 H 0 0 0 0 0 0 -1.9170 1.5394 -0.9646 H 0 0 0 0 0 0 -1.1973 3.1374 -0.7807 H 0 0 0 0 0 0 0.2334 0.4817 -0.2274 H 0 0 0 0 0 0 0.9564 2.0870 -0.0424 H 0 0 0 0 0 0 1.9519 0.5028 1.3270 H 0 0 0 0 0 0 2.0517 -0.0291 5.5996 H 0 0 0 0 0 0 -0.1595 0.9456 5.7979 H 0 0 0 0 0 0 -2.4549 0.9698 5.4019 H 0 0 0 0 0 0 -1.7859 2.5904 5.6284 H 0 0 0 0 0 0 -3.6094 3.5242 4.2074 H 0 0 0 0 0 0 -4.7838 0.6981 4.2658 H 0 0 0 0 0 0 -5.5893 2.1302 3.6264 H 0 0 0 0 0 0 -4.1384 1.5163 2.8474 H 0 0 0 0 0 0 -3.8704 3.5258 6.6739 H 0 0 0 0 0 0 -5.4288 3.3255 5.8857 H 0 0 0 0 0 0 -4.6271 1.9357 6.6139 H 0 0 0 0 0 0 5.3833 -2.3208 3.7957 H 0 0 0 0 0 0 6.0954 -0.7284 4.0597 H 0 0 0 0 0 0 3.8775 -1.4744 6.4442 H 0 0 0 0 0 0 6.9425 -2.7835 8.5380 H 0 0 0 0 0 0 5.5311 -4.0144 11.8330 H 0 0 0 0 0 0 7.1056 -3.4140 11.3066 H 0 0 0 0 0 0 6.0032 -2.3511 12.1851 H 0 0 0 0 0 0 1 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 15 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 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 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 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 45 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 26 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02662214 > -28.2277 > 0.000119582 > 1 > ZINC02662214-659 $$$$ ZINC02663574 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.5941 -3.2820 4.5347 C 0 0 0 0 0 0 -2.3706 -3.6839 3.2744 C 0 0 0 0 0 0 -2.0310 -2.8361 2.1858 O 0 0 0 0 0 0 -1.0058 -3.1365 1.3621 C 0 0 0 0 0 0 -0.3394 -4.1671 1.4998 O 0 0 0 0 0 0 -0.8004 -2.1537 0.2801 C 0 0 0 0 0 0 -1.2369 -0.7721 0.3060 C 0 0 0 0 0 0 -0.9642 -0.1198 -0.8761 C 0 0 0 0 0 0 -0.0882 -1.1277 -1.9832 S 0 0 0 0 0 0 -0.1329 -2.4943 -0.8893 C 0 0 0 0 0 0 0.4290 -3.7050 -1.1766 N 0 0 0 0 0 0 0.9801 -4.1589 -2.3156 C 0 0 0 0 0 0 1.0493 -3.5344 -3.3703 O 0 0 0 0 0 0 1.5379 -5.5740 -2.2551 C 0 0 0 0 0 0 -1.2756 1.2248 -1.2651 C 0 0 0 0 0 0 -0.3925 2.0765 -1.8187 C 0 0 0 0 0 0 -2.6071 1.5508 -1.0640 N 0 0 0 0 0 0 -3.0999 2.8415 -1.2004 N 0 0 0 0 0 0 -4.1446 3.2592 -0.4749 C 0 0 0 0 0 0 -4.7182 2.5145 0.3208 O 0 0 0 0 0 0 -4.6272 4.7055 -0.6572 C 0 0 0 0 0 0 -3.6974 5.5418 -1.5300 C 0 0 0 0 0 0 -2.5838 6.1946 -0.9581 C 0 0 0 0 0 0 -1.7118 6.9470 -1.7683 C 0 0 0 0 0 0 -1.9507 7.0535 -3.1518 C 0 0 0 0 0 0 -3.0637 6.4094 -3.7252 C 0 0 0 0 0 0 -3.9368 5.6564 -2.9167 C 0 0 0 0 0 0 -1.8901 -0.0764 1.4779 C 0 0 0 0 0 0 -1.7897 -2.2432 4.8016 H 0 0 0 0 0 0 -1.8833 -3.9046 5.3814 H 0 0 0 0 0 0 -0.5194 -3.3971 4.3908 H 0 0 0 0 0 0 -3.4399 -3.5817 3.4599 H 0 0 0 0 0 0 -2.1992 -4.7336 3.0305 H 0 0 0 0 0 0 0.4308 -4.3600 -0.4055 H 0 0 0 0 0 0 0.7464 -6.2875 -2.0264 H 0 0 0 0 0 0 1.9781 -5.8497 -3.2139 H 0 0 0 0 0 0 2.3124 -5.6478 -1.4918 H 0 0 0 0 0 0 -0.6567 3.0772 -2.1241 H 0 0 0 0 0 0 0.6331 1.7754 -1.9777 H 0 0 0 0 0 0 -3.2110 0.9137 -0.5554 H 0 0 0 0 0 0 -2.6192 3.4446 -1.8541 H 0 0 0 0 0 0 -5.6276 4.6872 -1.0902 H 0 0 0 0 0 0 -4.7218 5.1691 0.3252 H 0 0 0 0 0 0 -2.3899 6.1163 0.1026 H 0 0 0 0 0 0 -0.8590 7.4438 -1.3281 H 0 0 0 0 0 0 -1.2818 7.6320 -3.7729 H 0 0 0 0 0 0 -3.2483 6.4941 -4.7867 H 0 0 0 0 0 0 -4.7871 5.1643 -3.3681 H 0 0 0 0 0 0 -2.9546 -0.3052 1.5346 H 0 0 0 0 0 0 -1.4325 -0.3646 2.4239 H 0 0 0 0 0 0 -1.7904 1.0078 1.4242 H 0 0 0 0 0 0 1 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 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 15 1 0 0 0 9 10 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 35 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 16 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 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 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 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC02663574 > 4.06033 > 7.18938e-05 > 1 > ZINC02663574-660 $$$$ ZINC02664097 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.1482 -1.4346 -1.6422 C 0 0 0 0 0 0 -3.1478 -0.5891 -1.3513 C 0 0 0 0 0 0 -2.5338 -0.4259 0.0247 C 0 0 0 0 0 0 -1.1183 -0.7706 0.0372 N 0 0 0 0 0 0 -0.5279 -1.9870 0.0461 C 0 0 0 0 0 0 0.8071 -1.9333 0.0457 N 0 0 0 0 0 0 1.1223 -0.5964 0.0386 N 0 0 0 0 0 0 -0.0464 0.0495 0.0278 C 0 0 0 0 0 0 -0.1962 1.8043 -0.0091 S 0 0 0 0 0 0 1.5781 2.2239 -0.0117 C 0 0 0 0 0 0 1.8544 3.7303 -0.0489 C 0 0 0 0 0 0 0.9215 4.5345 -0.0743 O 0 0 0 0 0 0 3.2834 4.1618 -0.0543 C 0 0 0 0 0 0 4.3540 3.2326 -0.0210 C 0 0 0 0 0 0 5.6908 3.6795 -0.0234 C 0 0 0 0 0 0 5.9770 5.0551 -0.0721 C 0 0 0 0 0 0 4.9159 5.9857 -0.0977 C 0 0 0 0 0 0 3.5786 5.5448 -0.0877 C 0 0 0 0 0 0 5.2176 7.3624 -0.0972 N 0 0 0 0 0 0 6.4598 7.8225 -0.2734 C 0 0 0 0 0 0 6.7194 9.0207 -0.2149 O 0 0 0 0 0 0 7.5531 6.7859 -0.5976 C 0 0 0 0 0 0 7.2836 5.4864 -0.0453 O 0 0 0 0 0 0 -1.2908 -3.2844 0.0235 C 0 0 0 0 0 0 -0.9574 -4.1741 1.2379 C 0 0 0 0 0 0 -1.7526 -5.4909 1.2097 C 0 0 0 0 0 0 -1.5302 -6.2475 -0.1100 C 0 0 0 0 0 0 -1.8727 -5.3667 -1.3225 C 0 0 0 0 0 0 -1.0773 -4.0502 -1.2969 C 0 0 0 0 0 0 -4.5420 -1.5028 -2.6462 H 0 0 0 0 0 0 -4.5902 -2.0697 -0.8881 H 0 0 0 0 0 0 -2.7339 0.0308 -2.1351 H 0 0 0 0 0 0 -3.0558 -1.0372 0.7612 H 0 0 0 0 0 0 -2.6653 0.6065 0.3482 H 0 0 0 0 0 0 2.0391 1.8032 0.8818 H 0 0 0 0 0 0 2.0473 1.7593 -0.8789 H 0 0 0 0 0 0 4.1778 2.1672 0.0119 H 0 0 0 0 0 0 6.5016 2.9662 0.0113 H 0 0 0 0 0 0 2.7733 6.2666 -0.1036 H 0 0 0 0 0 0 4.4812 8.0316 0.0560 H 0 0 0 0 0 0 8.5109 7.1396 -0.2155 H 0 0 0 0 0 0 7.6497 6.7028 -1.6805 H 0 0 0 0 0 0 -2.3536 -3.0600 0.0862 H 0 0 0 0 0 0 0.1112 -4.3953 1.2480 H 0 0 0 0 0 0 -1.1667 -3.6348 2.1624 H 0 0 0 0 0 0 -2.8155 -5.2817 1.3378 H 0 0 0 0 0 0 -1.4595 -6.1192 2.0518 H 0 0 0 0 0 0 -2.1350 -7.1551 -0.1258 H 0 0 0 0 0 0 -0.4901 -6.5711 -0.1752 H 0 0 0 0 0 0 -2.9418 -5.1498 -1.3284 H 0 0 0 0 0 0 -1.6638 -5.9082 -2.2460 H 0 0 0 0 0 0 -1.3727 -3.4238 -2.1396 H 0 0 0 0 0 0 -0.0151 -4.2621 -1.4298 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 8 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 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 35 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 23 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 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 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 24 29 1 0 0 0 24 25 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 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 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC02664097 > 20.7972 > 0.000110835 > 1 > ZINC02664097-661 $$$$ ZINC02673176 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5129 -5.8362 -4.2410 C 0 0 0 0 0 0 -2.3787 -4.4731 -3.8753 O 0 0 0 0 0 0 -3.1967 -4.1183 -2.7742 C 0 0 0 0 0 0 -2.9611 -2.6383 -2.4530 C 0 0 0 0 0 0 -3.8266 -2.1417 -1.2832 C 0 0 0 0 0 0 -3.5811 -0.7322 -0.9968 N 0 0 0 0 0 0 -2.6119 -0.2690 -0.1983 C 0 0 0 0 0 0 -1.7986 -1.0122 0.3522 O 0 0 0 0 0 0 -2.5162 1.2259 -0.1202 C 0 0 0 0 0 0 -3.6411 2.1250 -0.0511 C 0 0 0 0 0 0 -3.2556 3.4398 -0.0035 C 0 0 0 0 0 0 -1.5303 3.6137 -0.0192 S 0 0 0 0 0 0 -1.2954 1.8774 -0.0739 C 0 0 0 0 0 0 -0.0740 1.2770 -0.0476 N 0 0 0 0 0 0 1.1418 1.7923 -0.2895 C 0 0 0 0 0 0 1.3711 2.9493 -0.6341 O 0 0 0 0 0 0 2.2670 0.8120 -0.1286 C 0 0 0 0 0 0 2.1671 -0.4668 -0.7286 C 0 0 0 0 0 0 3.2349 -1.3809 -0.6520 C 0 0 0 0 0 0 4.4188 -1.0224 0.0163 C 0 0 0 0 0 0 4.5278 0.2465 0.6160 C 0 0 0 0 0 0 3.4582 1.1685 0.5605 C 0 0 0 0 0 0 3.6070 2.4620 1.2510 N 0 3 0 0 0 0 4.6194 3.1136 1.0161 O 0 0 0 0 0 0 2.7624 2.7682 2.0871 O 0 5 0 0 0 0 -4.1632 4.6232 0.0783 C 0 0 0 0 0 0 -5.6229 4.2497 -0.2293 C 0 0 0 0 0 0 -6.0118 2.9150 0.4329 C 0 0 0 0 0 0 -5.1060 1.7537 -0.0260 C 0 0 0 0 0 0 -2.2237 -6.4958 -3.4216 H 0 0 0 0 0 0 -3.5379 -6.0686 -4.5328 H 0 0 0 0 0 0 -1.8650 -6.0530 -5.0904 H 0 0 0 0 0 0 -2.9507 -4.7347 -1.9078 H 0 0 0 0 0 0 -4.2465 -4.2900 -3.0176 H 0 0 0 0 0 0 -3.1643 -2.0423 -3.3434 H 0 0 0 0 0 0 -1.9054 -2.4932 -2.2188 H 0 0 0 0 0 0 -3.6388 -2.7439 -0.3915 H 0 0 0 0 0 0 -4.8831 -2.2660 -1.5223 H 0 0 0 0 0 0 -4.1543 -0.0438 -1.4591 H 0 0 0 0 0 0 -0.0893 0.2932 0.1899 H 0 0 0 0 0 0 1.2756 -0.7480 -1.2723 H 0 0 0 0 0 0 3.1497 -2.3528 -1.1177 H 0 0 0 0 0 0 5.2432 -1.7192 0.0703 H 0 0 0 0 0 0 5.4350 0.5199 1.1359 H 0 0 0 0 0 0 -4.1004 5.0409 1.0838 H 0 0 0 0 0 0 -3.8246 5.4071 -0.6004 H 0 0 0 0 0 0 -6.2914 5.0525 0.0836 H 0 0 0 0 0 0 -5.7449 4.1505 -1.3087 H 0 0 0 0 0 0 -5.9216 3.0288 1.5143 H 0 0 0 0 0 0 -7.0578 2.6771 0.2367 H 0 0 0 0 0 0 -5.2768 0.8943 0.6238 H 0 0 0 0 0 0 -5.4188 1.4520 -1.0258 H 0 0 0 0 0 0 1 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 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 37 1 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 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 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 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 2 0 0 0 23 25 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC02673176 > 14.8669 > 5.24787e-05 > 1 > ZINC02673176-662 $$$$ ZINC02680302 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -1.2737 1.5941 1.0777 C 0 0 0 0 0 0 -0.2000 1.3557 0.0128 C 0 0 0 0 0 0 -0.7581 1.5946 -1.2683 O 0 0 0 0 0 0 0.0031 1.4447 -2.3642 C 0 0 0 0 0 0 1.1854 1.1021 -2.3026 O 0 0 0 0 0 0 -0.7193 1.7327 -3.6406 C 0 0 0 0 0 0 -0.1432 1.6728 -4.8609 C 0 0 0 0 0 0 -1.1270 2.0138 -5.8621 C 0 0 0 0 0 0 -0.9911 2.0525 -7.1457 N 0 0 0 0 0 0 -1.9949 2.5023 -7.8943 N 0 0 0 0 0 0 -2.0044 2.4605 -9.2421 C 0 0 0 0 0 0 -1.0947 1.6617 -9.9682 C 0 0 0 0 0 0 -1.1286 1.6300 -11.3813 C 0 0 0 0 0 0 -2.0915 2.4108 -12.0600 C 0 0 0 0 0 0 -3.0113 3.2146 -11.3492 C 0 0 0 0 0 0 -2.9582 3.2302 -9.9358 C 0 0 0 0 0 0 -4.0090 4.0228 -12.1059 C 0 0 0 0 0 0 -4.0863 4.0335 -13.3352 O 0 0 0 0 0 0 -4.8212 4.7420 -11.3087 O 0 0 0 0 0 0 -5.8168 5.5613 -11.8961 C 0 0 0 0 0 0 -0.1765 0.7966 -12.1686 C 0 0 0 0 0 0 -0.1788 0.7418 -13.3998 O 0 0 0 0 0 0 0.6865 0.1079 -11.4007 O 0 0 0 0 0 0 1.6523 -0.7245 -12.0168 C 0 0 0 0 0 0 -2.3001 2.2822 -5.1822 N 0 0 0 0 0 0 -2.1139 2.1110 -3.8323 C 0 0 0 0 0 0 -3.0995 2.2708 -2.9281 C 0 0 0 0 0 0 1.2856 1.3155 -5.2497 C 0 0 0 0 0 0 -1.6414 2.6197 1.0402 H 0 0 0 0 0 0 -2.1226 0.9253 0.9345 H 0 0 0 0 0 0 -0.8737 1.4183 2.0763 H 0 0 0 0 0 0 0.1688 0.3306 0.0719 H 0 0 0 0 0 0 0.6491 2.0209 0.1776 H 0 0 0 0 0 0 -2.6743 3.1205 -7.4810 H 0 0 0 0 0 0 -0.3684 1.0711 -9.4288 H 0 0 0 0 0 0 -2.1237 2.3927 -13.1419 H 0 0 0 0 0 0 -3.6516 3.8393 -9.3759 H 0 0 0 0 0 0 -6.3838 6.0733 -11.1189 H 0 0 0 0 0 0 -5.3670 6.3153 -12.5434 H 0 0 0 0 0 0 -6.5115 4.9642 -12.4884 H 0 0 0 0 0 0 2.2674 -1.2054 -11.2564 H 0 0 0 0 0 0 1.1717 -1.5034 -12.6103 H 0 0 0 0 0 0 2.3065 -0.1438 -12.6684 H 0 0 0 0 0 0 -3.2080 2.3262 -5.6105 H 0 0 0 0 0 0 -2.9628 2.1304 -1.8680 H 0 0 0 0 0 0 -4.0935 2.5543 -3.2409 H 0 0 0 0 0 0 1.5223 0.3024 -4.9253 H 0 0 0 0 0 0 1.4426 1.3670 -6.3276 H 0 0 0 0 0 0 1.9879 2.0020 -4.7772 H 0 0 0 0 0 0 1 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 26 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 8 25 1 0 0 0 9 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 21 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 2 0 0 0 17 19 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 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 44 1 0 0 0 26 27 2 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 > ZINC02680302 > 4.74819 > 9.21083e-05 > 1 > ZINC02680302-663 $$$$ ZINC02684146 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.1501 12.7267 10.5210 C 0 0 0 0 0 0 -7.4384 11.6138 9.7422 C 0 0 0 0 0 0 -7.1188 10.3926 10.6175 C 0 0 0 0 0 0 -6.4072 9.2779 9.8422 C 0 0 0 0 0 0 -6.1577 8.2016 10.7343 O 0 0 0 0 0 0 -5.5205 7.0817 10.2469 C 0 0 0 0 0 0 -5.2887 6.0336 11.1575 C 0 0 0 0 0 0 -4.6439 4.8504 10.7487 C 0 0 0 0 0 0 -4.2141 4.6882 9.4126 C 0 0 0 0 0 0 -4.4460 5.7411 8.4947 C 0 0 0 0 0 0 -5.0917 6.9242 8.9064 C 0 0 0 0 0 0 -3.5335 3.4191 9.0161 C 0 0 0 0 0 0 -3.3282 2.4985 9.8091 O 0 0 0 0 0 0 -3.0875 3.2946 7.5556 C 0 0 0 0 0 0 -2.2676 1.7128 7.1679 S 0 0 0 0 0 0 -1.9517 2.0122 5.4723 C 0 0 0 0 0 0 -2.2758 3.1234 4.8054 N 0 0 0 0 0 0 -1.0053 0.2005 5.0077 H 0 0 0 0 0 0 -1.8203 2.8824 3.5074 C 0 0 0 0 0 0 -1.2505 1.6577 3.4347 C 0 0 0 0 0 0 -1.3352 1.1039 4.7012 N 0 0 0 0 0 0 -0.7055 1.1088 2.3281 N 0 0 0 0 0 0 -0.6920 1.8492 1.1703 C 0 0 0 0 0 0 -0.1707 1.3963 0.1494 O 0 0 0 0 0 0 -1.2694 3.1057 1.1768 N 0 0 0 0 0 0 -1.8518 3.7016 2.2671 C 0 0 0 0 0 0 -2.3639 4.8234 2.2562 O 0 0 0 0 0 0 -1.2410 3.8503 -0.0989 C 0 0 0 0 0 0 -0.1227 -0.2362 2.4047 C 0 0 0 0 0 0 -9.0976 12.3776 10.9327 H 0 0 0 0 0 0 -7.5370 13.0843 11.3489 H 0 0 0 0 0 0 -8.3637 13.5788 9.8751 H 0 0 0 0 0 0 -6.5160 12.0084 9.3138 H 0 0 0 0 0 0 -8.0624 11.3081 8.9013 H 0 0 0 0 0 0 -8.0403 9.9967 11.0462 H 0 0 0 0 0 0 -6.4944 10.6968 11.4585 H 0 0 0 0 0 0 -5.4683 9.6538 9.4321 H 0 0 0 0 0 0 -7.0350 8.9443 9.0143 H 0 0 0 0 0 0 -5.6107 6.1404 12.1832 H 0 0 0 0 0 0 -4.4804 4.0633 11.4722 H 0 0 0 0 0 0 -4.1374 5.6676 7.4623 H 0 0 0 0 0 0 -5.2463 7.6988 8.1710 H 0 0 0 0 0 0 -2.4013 4.1097 7.3265 H 0 0 0 0 0 0 -3.9593 3.4039 6.9108 H 0 0 0 0 0 0 -1.7351 3.2768 -0.8850 H 0 0 0 0 0 0 -0.2103 4.0229 -0.4126 H 0 0 0 0 0 0 -1.7294 4.8253 -0.0704 H 0 0 0 0 0 0 -0.7718 -0.9163 2.9568 H 0 0 0 0 0 0 0.0349 -0.6902 1.4246 H 0 0 0 0 0 0 0.8445 -0.1980 2.9069 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 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 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 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 16 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 19 1 0 0 0 18 21 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 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 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 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC02684146 > 33.4046 > 9.3494e-05 > 1 > ZINC02684146-664 $$$$ ZINC02684146 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -6.2278 11.3582 14.0910 C 0 0 0 0 0 0 -5.9784 10.9768 12.6269 C 0 0 0 0 0 0 -6.0018 9.4576 12.4012 C 0 0 0 0 0 0 -5.7529 9.0718 10.9386 C 0 0 0 0 0 0 -5.7942 7.6558 10.8364 O 0 0 0 0 0 0 -5.6085 7.0802 9.5992 C 0 0 0 0 0 0 -5.6795 5.6763 9.5346 C 0 0 0 0 0 0 -5.5027 4.9991 8.3131 C 0 0 0 0 0 0 -5.2513 5.7157 7.1215 C 0 0 0 0 0 0 -5.1745 7.1283 7.1846 C 0 0 0 0 0 0 -5.3526 7.8034 8.4091 C 0 0 0 0 0 0 -5.0617 4.9601 5.8496 C 0 0 0 0 0 0 -5.0067 3.7293 5.8079 O 0 0 0 0 0 0 -4.8784 5.7741 4.5585 C 0 0 0 0 0 0 -5.0266 4.8051 3.0116 S 0 0 0 0 0 0 -3.6677 3.6964 2.9091 C 0 0 0 0 0 0 -3.0605 3.0700 3.9253 N 0 0 0 0 0 0 -3.3688 3.0915 4.9012 H 0 0 0 0 0 0 -2.0776 2.2781 3.4117 C 0 0 0 0 0 0 -2.0889 2.4050 2.0740 C 0 0 0 0 0 0 -1.1871 1.6616 1.2749 N 0 0 0 0 0 0 -0.2985 0.8016 1.8675 C 0 0 0 0 0 0 0.4848 0.1605 1.1665 O 0 0 0 0 0 0 -0.3017 0.6733 3.2408 N 0 0 0 0 0 0 -1.1342 1.3467 4.0875 C 0 0 0 0 0 0 -1.1598 1.2484 5.3098 O 0 0 0 0 0 0 0.6731 -0.2692 3.8253 C 0 0 0 0 0 0 -1.2005 1.8027 -0.1844 C 0 0 0 0 0 0 -7.2013 11.0043 14.4322 H 0 0 0 0 0 0 -5.4681 10.9311 14.7467 H 0 0 0 0 0 0 -6.2058 12.4407 14.2212 H 0 0 0 0 0 0 -5.0155 11.3799 12.3104 H 0 0 0 0 0 0 -6.7332 11.4524 11.9991 H 0 0 0 0 0 0 -6.9646 9.0547 12.7183 H 0 0 0 0 0 0 -5.2480 8.9819 13.0298 H 0 0 0 0 0 0 -4.7789 9.4452 10.6185 H 0 0 0 0 0 0 -6.5188 9.5191 10.3029 H 0 0 0 0 0 0 -5.8736 5.1140 10.4370 H 0 0 0 0 0 0 -5.5655 3.9194 8.3019 H 0 0 0 0 0 0 -4.9770 7.7258 6.3077 H 0 0 0 0 0 0 -5.2875 8.8809 8.4117 H 0 0 0 0 0 0 -3.9065 6.2662 4.5849 H 0 0 0 0 0 0 -5.6401 6.5530 4.5308 H 0 0 0 0 0 0 0.6408 -0.3393 4.9144 H 0 0 0 0 0 0 1.6927 0.0192 3.5630 H 0 0 0 0 0 0 0.5078 -1.2788 3.4442 H 0 0 0 0 0 0 -0.2225 2.1267 -0.5460 H 0 0 0 0 0 0 -1.4259 0.8448 -0.6574 H 0 0 0 0 0 0 -1.9354 2.5249 -0.5370 H 0 0 0 0 0 0 -3.0888 3.2970 1.7609 N 0 3 0 0 0 0 -3.3902 3.6094 0.8458 H 0 0 0 0 0 0 1 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 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 12 1 0 0 0 10 11 1 0 0 0 10 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 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 50 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 28 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 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 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC02684146 > 21.8427 > 5.93869e-05 > 1 > ZINC02684146-665 $$$$ ZINC02684681 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.7180 7.9850 -3.4435 C 0 0 0 0 0 0 2.0626 8.5499 -2.0710 C 0 0 0 0 0 0 2.0097 9.8776 -1.8402 C 0 0 0 0 0 0 2.3680 10.4390 -0.5242 C 0 0 0 0 0 0 2.2808 11.6543 -0.3500 O 0 0 0 0 0 0 2.8388 9.4652 0.5126 C 0 0 0 0 0 0 2.8527 8.1455 0.1715 C 0 0 0 0 0 0 2.4450 7.6429 -1.0733 N 0 0 0 0 0 0 2.3834 6.2584 -1.2956 N 0 0 0 0 0 0 1.2639 5.5338 -1.1540 C 0 0 0 0 0 0 0.1575 6.0307 -0.9432 O 0 0 0 0 0 0 1.4104 4.0155 -1.2714 C 0 0 0 0 0 0 2.7504 3.6857 -1.6366 O 0 0 0 0 0 0 3.0733 2.3551 -1.7848 C 0 0 0 0 0 0 4.4011 2.0556 -2.1401 C 0 0 0 0 0 0 4.8186 0.7227 -2.3127 C 0 0 0 0 0 0 3.9177 -0.3522 -2.1345 C 0 0 0 0 0 0 2.5819 -0.0477 -1.7770 C 0 0 0 0 0 0 2.1634 1.2862 -1.6040 C 0 0 0 0 0 0 4.4113 -1.7971 -2.3316 C 0 0 0 0 0 0 5.5525 -2.0914 -1.3381 C 0 0 0 0 0 0 3.3042 -2.8482 -2.0996 C 0 0 0 0 0 0 4.9293 -1.9723 -3.7728 C 0 0 0 0 0 0 3.2734 7.1524 0.9825 O 0 0 0 0 0 0 3.2817 9.9288 1.8696 C 0 0 0 0 0 0 3.7031 9.1383 2.7192 O 0 0 0 0 0 0 3.2396 11.3975 2.2890 C 0 0 0 0 0 0 0.6894 7.6223 -3.4503 H 0 0 0 0 0 0 1.8091 8.7509 -4.2142 H 0 0 0 0 0 0 2.3776 7.1652 -3.7286 H 0 0 0 0 0 0 1.7107 10.5680 -2.6146 H 0 0 0 0 0 0 3.2722 5.7932 -1.4016 H 0 0 0 0 0 0 0.7064 3.6566 -2.0236 H 0 0 0 0 0 0 1.1511 3.5694 -0.3102 H 0 0 0 0 0 0 5.1100 2.8578 -2.2820 H 0 0 0 0 0 0 5.8459 0.5334 -2.5850 H 0 0 0 0 0 0 1.8480 -0.8236 -1.6267 H 0 0 0 0 0 0 1.1337 1.4584 -1.3313 H 0 0 0 0 0 0 5.2203 -1.9560 -0.3081 H 0 0 0 0 0 0 5.9112 -3.1167 -1.4345 H 0 0 0 0 0 0 6.4109 -1.4377 -1.4913 H 0 0 0 0 0 0 2.4725 -2.7176 -2.7930 H 0 0 0 0 0 0 3.6825 -3.8605 -2.2461 H 0 0 0 0 0 0 2.9103 -2.8015 -1.0837 H 0 0 0 0 0 0 5.7713 -1.3155 -3.9906 H 0 0 0 0 0 0 5.2661 -2.9934 -3.9544 H 0 0 0 0 0 0 4.1473 -1.7509 -4.5001 H 0 0 0 0 0 0 3.5196 7.5530 1.8131 H 0 0 0 0 0 0 2.2221 11.7834 2.2286 H 0 0 0 0 0 0 3.5852 11.5093 3.3165 H 0 0 0 0 0 0 3.8827 11.9981 1.6460 H 0 0 0 0 0 0 1 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 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 24 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 13 1 0 0 0 12 33 1 0 0 0 12 34 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 20 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 20 22 1 0 0 0 20 23 1 0 0 0 21 39 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 22 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC02684681 > -1.48762 > 6.47482e-05 > 1 > ZINC02684681-666 $$$$ ZINC02694773 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.0269 2.6078 1.5041 C 0 0 0 0 0 0 2.2885 1.5144 0.7054 C 0 0 0 0 0 0 0.7979 1.4894 1.1319 C 0 0 0 0 0 0 -0.1271 0.7782 0.1524 C 0 0 0 0 0 0 0.2423 0.5338 -1.1882 C 0 0 0 0 0 0 -0.6688 -0.1544 -2.0168 C 0 0 0 0 0 0 -1.9107 -0.5594 -1.4914 C 0 0 0 0 0 0 -2.1834 -0.2545 -0.1408 C 0 0 0 0 0 0 -1.3167 0.3971 0.6625 N 0 0 0 0 0 0 -3.7026 -0.7005 0.6489 S 0 0 0 0 0 0 -3.5806 -0.1162 2.3739 C 0 0 0 0 0 0 -4.8028 -0.4101 3.2439 C 0 0 0 0 0 0 -4.7974 -0.0406 4.4157 O 0 0 0 0 0 0 -5.8155 -1.0647 2.6535 N 0 0 0 0 0 0 -7.0731 -1.4915 3.1532 C 0 0 0 0 0 0 -7.5187 -1.2836 4.4790 C 0 0 0 0 0 0 -8.7849 -1.7444 4.8830 C 0 0 0 0 0 0 -9.6263 -2.4205 3.9681 C 0 0 0 0 0 0 -9.1746 -2.6233 2.6496 C 0 0 0 0 0 0 -7.9018 -2.1645 2.2295 C 0 0 0 0 0 0 -7.4037 -2.3331 0.9517 O 0 0 0 0 0 0 -8.2114 -3.0066 -0.0026 C 0 0 0 0 0 0 -10.8787 -2.9041 4.2783 O 0 0 0 0 0 0 -11.3616 -2.7148 5.6005 C 0 0 0 0 0 0 -2.8531 -1.2659 -2.3459 C 0 0 0 0 0 0 -3.5990 -1.8272 -3.0295 N 0 0 0 0 0 0 1.5570 0.9650 -1.7204 C 0 0 0 0 0 0 1.9598 0.6853 -2.8469 O 0 0 0 0 0 0 2.4150 1.8408 -0.8038 C 0 0 0 0 0 0 2.9518 0.1558 1.0296 C 0 0 0 0 0 0 2.9619 2.4304 2.5787 H 0 0 0 0 0 0 4.0858 2.6458 1.2441 H 0 0 0 0 0 0 2.6108 3.5979 1.3128 H 0 0 0 0 0 0 0.4218 2.5098 1.2191 H 0 0 0 0 0 0 0.6909 1.0470 2.1239 H 0 0 0 0 0 0 -0.4196 -0.3680 -3.0475 H 0 0 0 0 0 0 -2.7084 -0.5737 2.8413 H 0 0 0 0 0 0 -3.4116 0.9608 2.3713 H 0 0 0 0 0 0 -5.6600 -1.2967 1.6805 H 0 0 0 0 0 0 -6.9097 -0.7733 5.2085 H 0 0 0 0 0 0 -9.0846 -1.5643 5.9037 H 0 0 0 0 0 0 -9.8357 -3.1413 1.9730 H 0 0 0 0 0 0 -8.4272 -4.0297 0.3084 H 0 0 0 0 0 0 -9.1481 -2.4758 -0.1781 H 0 0 0 0 0 0 -7.6788 -3.0569 -0.9524 H 0 0 0 0 0 0 -10.7224 -3.2095 6.3330 H 0 0 0 0 0 0 -11.4429 -1.6554 5.8474 H 0 0 0 0 0 0 -12.3573 -3.1499 5.6855 H 0 0 0 0 0 0 3.4549 1.7584 -1.1218 H 0 0 0 0 0 0 2.1211 2.8746 -0.9859 H 0 0 0 0 0 0 2.4583 -0.6747 0.5232 H 0 0 0 0 0 0 4.0002 0.1421 0.7281 H 0 0 0 0 0 0 2.9203 -0.0586 2.0988 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 9 2 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 36 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 10 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 23 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 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC02694773 > -19.6001 > 8.02838e-05 > 1 > ZINC02694773-667 $$$$ ZINC02701515 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.5781 2.6693 -1.1695 C 0 0 0 0 0 0 1.0602 2.2811 0.2215 C 0 0 0 0 0 0 -0.0962 1.3866 0.1459 N 0 0 0 0 0 0 -1.3713 2.1051 0.1838 C 0 0 0 0 0 0 -1.9308 2.2074 1.6086 C 0 0 0 0 0 0 0.0026 0.0289 0.0437 C 0 0 0 0 0 0 1.2539 -0.6034 -0.1608 C 0 0 0 0 0 0 1.3573 -2.0033 -0.2674 C 0 0 0 0 0 0 0.2098 -2.8154 -0.1687 C 0 0 0 0 0 0 -1.0415 -2.2015 0.0339 C 0 0 0 0 0 0 -1.1421 -0.8009 0.1375 C 0 0 0 0 0 0 0.3096 -4.3353 -0.2816 C 0 0 1 0 0 0 -0.7165 -4.7073 -0.2581 H 0 0 0 0 0 0 0.9058 -4.8030 -1.6031 C 0 0 0 0 0 0 2.2077 -5.1966 -1.6845 C 0 0 0 0 0 0 2.7527 -5.6253 -2.8795 N 0 0 0 0 0 0 3.7057 -5.9371 -2.9780 H 0 0 0 0 0 0 1.9988 -5.6948 -4.0438 C 0 0 0 0 0 0 2.4921 -6.0801 -5.0961 O 0 0 0 0 0 0 0.6716 -5.3135 -3.9529 N 0 0 0 0 0 0 0.1091 -5.3644 -4.7871 H 0 0 0 0 0 0 0.0436 -4.8660 -2.7931 C 0 0 0 0 0 0 -1.1477 -4.5630 -2.8431 O 0 0 0 0 0 0 3.0448 -5.1789 -0.5729 N 0 0 0 0 0 0 2.5794 -5.0185 0.7301 C 0 0 0 0 0 0 3.4376 -4.8829 1.7551 C 0 0 0 0 0 0 1.0586 -4.9487 0.9334 C 0 0 2 0 0 0 0.8544 -4.3186 1.8000 H 0 0 0 0 0 0 0.5446 -6.3526 1.3100 C 0 0 0 0 0 0 -0.0716 -7.0642 0.5146 O 0 0 0 0 0 0 0.8544 -6.6968 2.5711 O 0 0 0 0 0 0 0.4585 -7.9670 3.0572 C 0 0 0 0 0 0 0.9417 -8.1240 4.5012 C 0 0 0 0 0 0 1.8836 1.7958 -1.7450 H 0 0 0 0 0 0 0.8112 3.1902 -1.7429 H 0 0 0 0 0 0 2.4394 3.3324 -1.0901 H 0 0 0 0 0 0 0.7910 3.1857 0.7691 H 0 0 0 0 0 0 1.8541 1.8242 0.8130 H 0 0 0 0 0 0 -1.2413 3.1091 -0.2232 H 0 0 0 0 0 0 -2.0942 1.6287 -0.4792 H 0 0 0 0 0 0 -1.2443 2.7450 2.2628 H 0 0 0 0 0 0 -2.8801 2.7429 1.6131 H 0 0 0 0 0 0 -2.1027 1.2243 2.0462 H 0 0 0 0 0 0 2.1623 -0.0303 -0.2500 H 0 0 0 0 0 0 2.3283 -2.4473 -0.4256 H 0 0 0 0 0 0 -1.9383 -2.7997 0.1051 H 0 0 0 0 0 0 -2.1239 -0.3853 0.2960 H 0 0 0 0 0 0 4.0398 -5.2869 -0.6996 H 0 0 0 0 0 0 4.5085 -4.9109 1.6166 H 0 0 0 0 0 0 3.0757 -4.7406 2.7642 H 0 0 0 0 0 0 -0.6276 -8.0597 3.0099 H 0 0 0 0 0 0 0.8830 -8.7527 2.4303 H 0 0 0 0 0 0 0.6514 -9.0946 4.9033 H 0 0 0 0 0 0 2.0275 -8.0474 4.5611 H 0 0 0 0 0 0 0.5134 -7.3539 5.1431 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 3 6 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 5 43 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 44 1 0 0 0 8 9 1 0 0 0 8 45 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 27 1 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 24 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 22 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 32 33 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC02701515 > 12_S_14_9_27_13 > 27_R_29_25_12_28 > -13.8926 > 6.39402e-05 > 1 > 12_S_14_9_27_13 > 27_R_29_25_12_28 > 12_S_14_9_27_13 > 27_R_29_25_12_28 > ZINC02701515-668 $$$$ ZINC02728249 3D Structure written by MMmdl. 53 53 0 0 1 0 999 V2000 -5.0317 0.5707 0.8053 C 0 0 0 0 0 0 -4.2088 0.7025 -0.4813 C 0 0 0 0 0 0 -2.9816 1.6128 -0.3006 C 0 0 0 0 0 0 -2.0863 1.7122 -1.5553 C 0 0 1 0 0 0 -1.8750 0.7013 -1.9063 H 0 0 0 0 0 0 -2.7721 2.4789 -2.7016 C 0 0 0 0 0 0 -0.7505 2.3842 -1.2040 C 0 0 0 0 0 0 -0.7481 3.5435 -0.7951 O 0 0 0 0 0 0 0.3519 1.6306 -1.3577 N 0 0 0 0 0 0 1.7089 1.9747 -1.1162 C 0 0 0 0 0 0 2.6168 0.9159 -0.8919 C 0 0 0 0 0 0 3.9801 1.1826 -0.6570 C 0 0 0 0 0 0 4.4405 2.5122 -0.6520 C 0 0 0 0 0 0 3.5522 3.5759 -0.8947 C 0 0 0 0 0 0 2.1891 3.3084 -1.1308 C 0 0 0 0 0 0 6.1695 2.8599 -0.3304 S 0 0 0 0 0 0 6.9623 1.6331 -0.4974 O 0 0 0 0 0 0 6.5342 4.0868 -1.0542 O 0 0 0 0 0 0 6.1727 3.2824 1.3251 N 0 0 0 0 0 0 5.7430 2.4740 2.3705 C 0 0 0 0 0 0 5.3455 1.3225 2.2106 O 0 0 0 0 0 0 5.7270 3.1544 3.7485 C 0 0 1 0 0 0 6.6422 3.7448 3.8103 H 0 0 0 0 0 0 4.5222 4.1106 3.8491 C 0 0 0 0 0 0 5.7600 2.1197 4.8974 C 0 0 0 0 0 0 6.0425 2.7300 6.2817 C 0 0 0 0 0 0 6.1447 1.6639 7.3783 C 0 0 0 0 0 0 -5.3997 1.5414 1.1393 H 0 0 0 0 0 0 -5.8963 -0.0753 0.6503 H 0 0 0 0 0 0 -4.4384 0.1417 1.6135 H 0 0 0 0 0 0 -4.8515 1.0932 -1.2706 H 0 0 0 0 0 0 -3.8897 -0.2890 -0.8048 H 0 0 0 0 0 0 -2.3888 1.2358 0.5349 H 0 0 0 0 0 0 -3.3061 2.6119 -0.0036 H 0 0 0 0 0 0 -2.0927 2.6261 -3.5422 H 0 0 0 0 0 0 -3.6414 1.9424 -3.0801 H 0 0 0 0 0 0 -3.1045 3.4652 -2.3742 H 0 0 0 0 0 0 0.1821 0.6746 -1.6244 H 0 0 0 0 0 0 2.2776 -0.1098 -0.8824 H 0 0 0 0 0 0 4.6757 0.3782 -0.4632 H 0 0 0 0 0 0 3.9207 4.5911 -0.9042 H 0 0 0 0 0 0 1.5299 4.1414 -1.3273 H 0 0 0 0 0 0 6.3434 4.2739 1.4545 H 0 0 0 0 0 0 3.5835 3.5562 3.8892 H 0 0 0 0 0 0 4.5794 4.7312 4.7427 H 0 0 0 0 0 0 4.4660 4.7872 2.9956 H 0 0 0 0 0 0 4.8167 1.5712 4.9240 H 0 0 0 0 0 0 6.5286 1.3739 4.6846 H 0 0 0 0 0 0 6.9716 3.3008 6.2513 H 0 0 0 0 0 0 5.2550 3.4345 6.5503 H 0 0 0 0 0 0 5.2184 1.0947 7.4638 H 0 0 0 0 0 0 6.9520 0.9601 7.1728 H 0 0 0 0 0 0 6.3432 2.1205 8.3485 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 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 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 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 24 1 0 0 0 22 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 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 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC02728249 > 4_R_7_3_6_5 > 22_S_20_25_24_23 > -27.5379 > 0.000120444 > 1 > 4_R_7_3_6_5 > 22_S_20_25_24_23 > 4_R_7_3_6_5 > 22_S_20_25_24_23 > ZINC02728249-669 $$$$ ZINC02728250 3D Structure written by MMmdl. 53 53 0 0 1 0 999 V2000 9.0890 6.2815 9.0546 C 0 0 0 0 0 0 8.9551 5.4912 7.7480 C 0 0 0 0 0 0 7.4909 5.3512 7.2961 C 0 0 0 0 0 0 7.3083 4.4982 6.0214 C 0 0 2 0 0 0 7.8498 3.5612 6.1575 H 0 0 0 0 0 0 7.8695 5.1955 4.7680 C 0 0 0 0 0 0 5.8234 4.1651 5.8125 C 0 0 0 0 0 0 5.0203 5.0783 5.6331 O 0 0 0 0 0 0 5.5003 2.8604 5.8229 N 0 0 0 0 0 0 4.2252 2.2553 5.6613 C 0 0 0 0 0 0 3.0052 2.9235 5.9348 C 0 0 0 0 0 0 1.7756 2.2571 5.7635 C 0 0 0 0 0 0 1.7613 0.9197 5.3268 C 0 0 0 0 0 0 2.9663 0.2388 5.0731 C 0 0 0 0 0 0 4.1953 0.9062 5.2433 C 0 0 0 0 0 0 0.1934 0.0836 5.0897 S 0 0 0 0 0 0 -0.7773 0.6486 6.0388 O 0 0 0 0 0 0 0.4101 -1.3690 5.0225 O 0 0 0 0 0 0 -0.2999 0.6267 3.5467 N 0 0 0 0 0 0 0.4070 0.4591 2.3622 C 0 0 0 0 0 0 1.4707 -0.1521 2.2947 O 0 0 0 0 0 0 -0.2025 1.1651 1.1408 C 0 0 1 0 0 0 -1.2802 1.0067 1.2005 H 0 0 0 0 0 0 0.0725 2.6799 1.2171 C 0 0 0 0 0 0 0.2889 0.5396 -0.1855 C 0 0 0 0 0 0 -0.5009 0.9979 -1.4243 C 0 0 0 0 0 0 -0.0343 0.2961 -2.7048 C 0 0 0 0 0 0 8.6892 7.2905 8.9481 H 0 0 0 0 0 0 8.5536 5.7938 9.8698 H 0 0 0 0 0 0 10.1346 6.3697 9.3512 H 0 0 0 0 0 0 9.3973 4.5032 7.8808 H 0 0 0 0 0 0 9.5394 5.9902 6.9745 H 0 0 0 0 0 0 7.0592 6.3413 7.1381 H 0 0 0 0 0 0 6.9165 4.9065 8.1110 H 0 0 0 0 0 0 7.6449 4.6277 3.8641 H 0 0 0 0 0 0 7.4394 6.1904 4.6434 H 0 0 0 0 0 0 8.9522 5.3042 4.8197 H 0 0 0 0 0 0 6.2800 2.2278 5.8992 H 0 0 0 0 0 0 2.9897 3.9459 6.2831 H 0 0 0 0 0 0 0.8445 2.7639 5.9703 H 0 0 0 0 0 0 2.9362 -0.7868 4.7328 H 0 0 0 0 0 0 5.1110 0.3723 5.0346 H 0 0 0 0 0 0 -1.0859 1.2647 3.6118 H 0 0 0 0 0 0 -0.4895 3.2257 0.4600 H 0 0 0 0 0 0 -0.2093 3.0974 2.1844 H 0 0 0 0 0 0 1.1312 2.8947 1.0641 H 0 0 0 0 0 0 0.2208 -0.5479 -0.1143 H 0 0 0 0 0 0 1.3489 0.7599 -0.3240 H 0 0 0 0 0 0 -1.5641 0.8028 -1.2778 H 0 0 0 0 0 0 -0.3993 2.0750 -1.5582 H 0 0 0 0 0 0 -0.6068 0.6383 -3.5674 H 0 0 0 0 0 0 1.0185 0.4982 -2.9050 H 0 0 0 0 0 0 -0.1596 -0.7848 -2.6324 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 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 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 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 24 1 0 0 0 22 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 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 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC02728250 > 4_S_7_3_6_5 > 22_S_20_25_24_23 > -27.5315 > 8.87574e-05 > 1 > 4_S_7_3_6_5 > 22_S_20_25_24_23 > 4_S_7_3_6_5 > 22_S_20_25_24_23 > ZINC02728250-670 $$$$ ZINC02728251 3D Structure written by MMmdl. 53 53 0 0 1 0 999 V2000 -0.3115 5.7192 -2.2451 C 0 0 0 0 0 0 0.4683 5.3217 -0.9866 C 0 0 0 0 0 0 0.0628 6.1557 0.2411 C 0 0 0 0 0 0 0.7745 5.7354 1.5460 C 0 0 1 0 0 0 0.6732 4.6550 1.6570 H 0 0 0 0 0 0 2.2771 6.0730 1.5253 C 0 0 0 0 0 0 0.1055 6.4046 2.7562 C 0 0 0 0 0 0 0.1093 7.6305 2.8424 O 0 0 0 0 0 0 -0.4380 5.5758 3.6644 N 0 0 0 0 0 0 -1.1238 5.8789 4.8725 C 0 0 0 0 0 0 -1.2959 4.8223 5.7947 C 0 0 0 0 0 0 -1.9816 5.0343 7.0071 C 0 0 0 0 0 0 -2.5078 6.3068 7.2966 C 0 0 0 0 0 0 -2.3506 7.3677 6.3865 C 0 0 0 0 0 0 -1.6636 7.1550 5.1747 C 0 0 0 0 0 0 -3.3995 6.5873 8.8274 S 0 0 0 0 0 0 -3.3082 5.3868 9.6716 O 0 0 0 0 0 0 -3.0188 7.9012 9.3655 O 0 0 0 0 0 0 -5.0269 6.7412 8.3295 N 0 0 0 0 0 0 -5.7361 5.7952 7.5994 C 0 0 0 0 0 0 -5.1946 4.8892 6.9699 O 0 0 0 0 0 0 -7.2645 5.9477 7.6537 C 0 0 2 0 0 0 -7.4698 7.0171 7.5899 H 0 0 0 0 0 0 -7.7964 5.4319 9.0049 C 0 0 0 0 0 0 -7.9517 5.2675 6.4467 C 0 0 0 0 0 0 -9.4384 5.6314 6.2863 C 0 0 0 0 0 0 -10.0610 4.9999 5.0360 C 0 0 0 0 0 0 -1.3840 5.5770 -2.1086 H 0 0 0 0 0 0 -0.1425 6.7662 -2.4994 H 0 0 0 0 0 0 -0.0038 5.1172 -3.1005 H 0 0 0 0 0 0 0.3050 4.2624 -0.7844 H 0 0 0 0 0 0 1.5344 5.4383 -1.1827 H 0 0 0 0 0 0 0.2528 7.2129 0.0459 H 0 0 0 0 0 0 -1.0169 6.0714 0.3779 H 0 0 0 0 0 0 2.7441 5.8626 2.4883 H 0 0 0 0 0 0 2.8096 5.4904 0.7745 H 0 0 0 0 0 0 2.4416 7.1294 1.3074 H 0 0 0 0 0 0 -0.3040 4.5961 3.4754 H 0 0 0 0 0 0 -0.9046 3.8376 5.5845 H 0 0 0 0 0 0 -2.1210 4.2262 7.7104 H 0 0 0 0 0 0 -2.7592 8.3389 6.6235 H 0 0 0 0 0 0 -1.5717 7.9860 4.4916 H 0 0 0 0 0 0 -5.5086 7.4274 8.9008 H 0 0 0 0 0 0 -7.7081 4.3466 9.0727 H 0 0 0 0 0 0 -7.2476 5.8559 9.8469 H 0 0 0 0 0 0 -8.8455 5.6897 9.1463 H 0 0 0 0 0 0 -7.4261 5.5468 5.5314 H 0 0 0 0 0 0 -7.8462 4.1841 6.5284 H 0 0 0 0 0 0 -10.0016 5.3055 7.1610 H 0 0 0 0 0 0 -9.5503 6.7151 6.2323 H 0 0 0 0 0 0 -9.5554 5.3337 4.1293 H 0 0 0 0 0 0 -10.0008 3.9116 5.0713 H 0 0 0 0 0 0 -11.1136 5.2701 4.9462 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 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 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 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 24 1 0 0 0 22 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 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 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC02728251 > 4_R_7_3_6_5 > 22_R_20_25_24_23 > -27.3286 > 6.43033e-05 > 1 > 4_R_7_3_6_5 > 22_R_20_25_24_23 > 4_R_7_3_6_5 > 22_R_20_25_24_23 > ZINC02728251-671 $$$$ ZINC02728252 3D Structure written by MMmdl. 53 53 0 0 1 0 999 V2000 -3.1125 -0.2632 -4.3013 C 0 0 0 0 0 0 -2.1130 0.0246 -3.1753 C 0 0 0 0 0 0 -2.7566 -0.0761 -1.7814 C 0 0 0 0 0 0 -1.7988 0.2788 -0.6226 C 0 0 2 0 0 0 -1.3235 1.2331 -0.8532 H 0 0 0 0 0 0 -0.6897 -0.7741 -0.4398 C 0 0 0 0 0 0 -2.5852 0.4413 0.6869 C 0 0 0 0 0 0 -3.2012 -0.5202 1.1418 O 0 0 0 0 0 0 -2.5284 1.6534 1.2655 N 0 0 0 0 0 0 -3.1417 2.1071 2.4646 C 0 0 0 0 0 0 -2.6060 3.2691 3.0639 C 0 0 0 0 0 0 -3.1680 3.7872 4.2475 C 0 0 0 0 0 0 -4.2733 3.1437 4.8344 C 0 0 0 0 0 0 -4.8292 1.9964 4.2398 C 0 0 0 0 0 0 -4.2683 1.4805 3.0547 C 0 0 0 0 0 0 -4.9912 3.7842 6.3481 S 0 0 0 0 0 0 -4.4203 5.1084 6.6359 O 0 0 0 0 0 0 -6.4492 3.6024 6.2955 O 0 0 0 0 0 0 -4.4297 2.7064 7.5490 N 0 0 0 0 0 0 -3.0966 2.4283 7.8255 C 0 0 0 0 0 0 -2.1766 2.7356 7.0712 O 0 0 0 0 0 0 -2.8474 1.7186 9.1659 C 0 0 2 0 0 0 -3.6411 0.9784 9.2748 H 0 0 0 0 0 0 -2.9635 2.7278 10.3247 C 0 0 0 0 0 0 -1.4990 0.9612 9.1712 C 0 0 0 0 0 0 -1.3263 -0.0010 10.3598 C 0 0 0 0 0 0 -0.0133 -0.7886 10.2855 C 0 0 0 0 0 0 -3.5282 -1.2675 -4.2125 H 0 0 0 0 0 0 -3.9419 0.4447 -4.2859 H 0 0 0 0 0 0 -2.6319 -0.1892 -5.2773 H 0 0 0 0 0 0 -1.6916 1.0205 -3.3170 H 0 0 0 0 0 0 -1.2823 -0.6770 -3.2554 H 0 0 0 0 0 0 -3.1535 -1.0820 -1.6320 H 0 0 0 0 0 0 -3.6216 0.5891 -1.7487 H 0 0 0 0 0 0 -1.1102 -1.7730 -0.3138 H 0 0 0 0 0 0 -0.0162 -0.8010 -1.2956 H 0 0 0 0 0 0 -0.0833 -0.5623 0.4418 H 0 0 0 0 0 0 -1.9221 2.3142 0.8079 H 0 0 0 0 0 0 -1.7512 3.7687 2.6319 H 0 0 0 0 0 0 -2.7491 4.6642 4.7195 H 0 0 0 0 0 0 -5.6864 1.5214 4.6938 H 0 0 0 0 0 0 -4.7237 0.6062 2.6136 H 0 0 0 0 0 0 -5.1628 2.4977 8.2184 H 0 0 0 0 0 0 -3.8812 3.3141 10.2628 H 0 0 0 0 0 0 -2.9703 2.2266 11.2920 H 0 0 0 0 0 0 -2.1280 3.4293 10.3189 H 0 0 0 0 0 0 -1.4064 0.3887 8.2460 H 0 0 0 0 0 0 -0.6763 1.6785 9.1575 H 0 0 0 0 0 0 -1.3501 0.5530 11.2984 H 0 0 0 0 0 0 -2.1615 -0.7019 10.3926 H 0 0 0 0 0 0 0.0350 -1.3942 9.3799 H 0 0 0 0 0 0 0.8487 -0.1206 10.2876 H 0 0 0 0 0 0 0.0868 -1.4605 11.1384 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 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 16 1 0 0 0 14 15 1 0 0 0 14 41 1 0 0 0 15 42 1 0 0 0 16 17 2 0 0 0 16 18 2 0 0 0 16 19 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 24 1 0 0 0 22 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 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 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC02728252 > 4_S_7_3_6_5 > 22_R_20_25_24_23 > -27.4085 > 7.38002e-05 > 1 > 4_S_7_3_6_5 > 22_R_20_25_24_23 > 4_S_7_3_6_5 > 22_R_20_25_24_23 > ZINC02728252-672 $$$$ ZINC02729782 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.8829 1.9515 1.6750 C 0 0 0 0 0 0 5.4399 3.3369 1.5222 C 0 0 0 0 0 0 4.8626 4.5331 1.0001 C 0 0 0 0 0 0 5.8431 5.4814 1.0355 C 0 0 0 0 0 0 6.9473 4.8526 1.5844 N 0 0 0 0 0 0 6.6967 3.5548 1.8776 N 0 0 0 0 0 0 8.2716 5.3917 1.8553 C 0 0 0 0 0 0 8.9881 5.7894 0.5739 C 0 0 0 0 0 0 9.4916 7.0943 0.4141 C 0 0 0 0 0 0 10.1404 7.4584 -0.7797 C 0 0 0 0 0 0 10.2956 6.5222 -1.8327 C 0 0 0 0 0 0 9.7952 5.2088 -1.6744 C 0 0 0 0 0 0 9.1478 4.8513 -0.4657 C 0 0 0 0 0 0 9.9697 4.3386 -2.7308 O 0 0 0 0 0 0 9.4812 3.0120 -2.6012 C 0 0 0 0 0 0 10.9159 6.8164 -3.0296 O 0 0 0 0 0 0 11.4623 8.1136 -3.2094 C 0 0 0 0 0 0 5.8445 6.9113 0.6006 C 0 0 0 0 0 0 3.5711 4.7537 0.4607 N 0 0 0 0 0 0 2.4057 4.1905 0.8142 C 0 0 0 0 0 0 2.2953 3.3678 1.7214 O 0 0 0 0 0 0 1.1523 4.6620 0.0336 C 0 0 0 0 0 0 0.5996 5.9296 0.7260 C 0 0 0 0 0 0 0.0506 3.5765 0.0868 C 0 0 0 0 0 0 1.5024 4.9380 -1.3737 N 0 0 0 0 0 0 1.5524 4.0497 -2.4382 C 0 0 0 0 0 0 2.0008 4.7655 -3.5061 C 0 0 0 0 0 0 2.2442 6.0788 -3.0373 C 0 0 0 0 0 0 1.9716 6.1678 -1.7403 N 0 0 0 0 0 0 2.2031 4.2701 -4.8685 N 0 3 0 0 0 0 2.6194 5.0610 -5.7064 O 0 0 0 0 0 0 1.9417 3.0922 -5.0863 O 0 5 0 0 0 0 4.2310 1.6953 0.8410 H 0 0 0 0 0 0 5.6757 1.2045 1.7136 H 0 0 0 0 0 0 4.3037 1.8662 2.5941 H 0 0 0 0 0 0 8.1664 6.2452 2.5254 H 0 0 0 0 0 0 8.8683 4.6456 2.3825 H 0 0 0 0 0 0 9.3827 7.8237 1.2036 H 0 0 0 0 0 0 10.5113 8.4677 -0.8645 H 0 0 0 0 0 0 8.7530 3.8580 -0.3120 H 0 0 0 0 0 0 9.9649 2.4876 -1.7760 H 0 0 0 0 0 0 8.4001 2.9972 -2.4565 H 0 0 0 0 0 0 9.6985 2.4589 -3.5148 H 0 0 0 0 0 0 11.9266 8.1733 -4.1937 H 0 0 0 0 0 0 10.6893 8.8817 -3.1631 H 0 0 0 0 0 0 12.2333 8.3281 -2.4682 H 0 0 0 0 0 0 6.3028 7.5491 1.3559 H 0 0 0 0 0 0 6.4035 7.0288 -0.3279 H 0 0 0 0 0 0 4.8307 7.2735 0.4320 H 0 0 0 0 0 0 3.4774 5.4927 -0.2253 H 0 0 0 0 0 0 -0.2570 6.3325 0.1854 H 0 0 0 0 0 0 0.2765 5.7155 1.7456 H 0 0 0 0 0 0 1.3480 6.7207 0.7895 H 0 0 0 0 0 0 0.4183 2.6041 -0.2422 H 0 0 0 0 0 0 -0.3209 3.4399 1.1035 H 0 0 0 0 0 0 -0.8032 3.8435 -0.5363 H 0 0 0 0 0 0 1.2705 3.0100 -2.3617 H 0 0 0 0 0 0 2.6143 6.9396 -3.5759 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 6 2 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 4 18 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 36 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 16 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC02729782 > 12.036 > 5.70125e-05 > 1 > ZINC02729782-673 $$$$ ZINC02732481 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.4355 -4.8833 -7.9385 C 0 0 0 0 0 0 1.1436 -5.4294 -7.3172 C 0 0 0 0 0 0 1.0630 -5.1339 -5.9005 N 0 0 0 0 0 0 0.1915 -4.2807 -5.2519 C 0 0 0 0 0 0 0.5176 -4.3566 -3.9287 C 0 0 0 0 0 0 1.6045 -5.2775 -3.8416 C 0 0 0 0 0 0 1.9221 -5.7439 -5.0456 N 0 0 0 0 0 0 2.2981 -5.6085 -2.5454 C 0 0 0 0 0 0 1.8874 -5.2075 -1.4534 O 0 0 0 0 0 0 3.4135 -6.3275 -2.6989 N 0 0 0 0 0 0 4.3130 -6.7336 -1.6276 C 0 0 0 0 0 0 5.2483 -5.5725 -1.2307 C 0 0 0 0 0 0 6.2378 -6.0005 -0.1360 C 0 0 0 0 0 0 7.0470 -7.2342 -0.5672 C 0 0 0 0 0 0 6.1202 -8.3934 -0.9681 C 0 0 0 0 0 0 5.1290 -7.9651 -2.0630 C 0 0 0 0 0 0 -0.0781 -3.6684 -2.8432 N 0 0 0 0 0 0 -0.6682 -2.4645 -2.8626 C 0 0 0 0 0 0 -0.9891 -1.8822 -3.8976 O 0 0 0 0 0 0 -0.9343 -1.8112 -1.4983 C 0 0 0 0 0 0 0.0260 -2.2442 -0.4838 N 0 0 0 0 0 0 1.3950 -2.0081 -0.4093 C 0 0 0 0 0 0 1.8219 -2.7415 0.6641 C 0 0 0 0 0 0 0.6720 -3.3598 1.2153 C 0 0 0 0 0 0 -0.4118 -3.0489 0.5176 N 0 0 0 0 0 0 3.1968 -2.9143 1.1496 N 0 3 0 0 0 0 3.3641 -3.6066 2.1474 O 0 0 0 0 0 0 4.1049 -2.3621 0.5372 O 0 5 0 0 0 0 2.1363 -1.1553 -1.3938 C 0 0 0 0 0 0 2.4768 -5.1000 -9.0058 H 0 0 0 0 0 0 2.5057 -3.8027 -7.8121 H 0 0 0 0 0 0 3.3145 -5.3313 -7.4738 H 0 0 0 0 0 0 1.0849 -6.5106 -7.4490 H 0 0 0 0 0 0 0.2738 -5.0005 -7.8162 H 0 0 0 0 0 0 -0.5617 -3.7062 -5.7727 H 0 0 0 0 0 0 3.6234 -6.5788 -3.6558 H 0 0 0 0 0 0 3.7131 -7.0117 -0.7576 H 0 0 0 0 0 0 5.8019 -5.2228 -2.1031 H 0 0 0 0 0 0 4.6654 -4.7219 -0.8750 H 0 0 0 0 0 0 5.6913 -6.2204 0.7825 H 0 0 0 0 0 0 6.9105 -5.1748 0.0992 H 0 0 0 0 0 0 7.7068 -7.5475 0.2429 H 0 0 0 0 0 0 7.6936 -6.9734 -1.4064 H 0 0 0 0 0 0 5.5694 -8.7400 -0.0924 H 0 0 0 0 0 0 6.7130 -9.2412 -1.3136 H 0 0 0 0 0 0 4.4606 -8.7957 -2.2946 H 0 0 0 0 0 0 5.6792 -7.7445 -2.9790 H 0 0 0 0 0 0 0.1447 -4.0310 -1.9204 H 0 0 0 0 0 0 -1.9466 -2.0602 -1.1775 H 0 0 0 0 0 0 -0.8865 -0.7263 -1.5916 H 0 0 0 0 0 0 0.5954 -4.0217 2.0658 H 0 0 0 0 0 0 2.6596 -1.7783 -2.1196 H 0 0 0 0 0 0 1.4719 -0.4876 -1.9409 H 0 0 0 0 0 0 2.8760 -0.5327 -0.8907 H 0 0 0 0 0 0 1 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 7 1 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 17 1 0 0 0 6 7 2 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 36 1 0 0 0 11 16 1 0 0 0 11 12 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 40 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 29 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC02732481 > 17.8073 > 6.42806e-05 > 1 > ZINC02732481-674 $$$$ ZINC02733220 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.3604 -5.9897 -1.2987 C 0 0 0 0 0 0 -4.2796 -4.5656 -0.7468 C 0 0 0 0 0 0 -3.7256 -4.6249 0.5593 O 0 0 0 0 0 0 -3.5623 -3.4450 1.2559 C 0 0 0 0 0 0 -3.9018 -2.1616 0.7608 C 0 0 0 0 0 0 -3.6903 -1.0018 1.5405 C 0 0 0 0 0 0 -3.1556 -1.1413 2.8423 C 0 0 0 0 0 0 -2.8146 -2.4109 3.3429 C 0 0 0 0 0 0 -3.0169 -3.5516 2.5485 C 0 0 0 0 0 0 -2.6926 -4.7855 3.0193 O 0 0 0 0 0 0 -4.0655 0.3169 0.9689 C 0 0 0 0 0 0 -3.4781 1.4422 1.0700 N 0 0 0 0 0 0 -2.2568 1.5895 1.7288 N 0 0 0 0 0 0 -1.0252 1.1771 1.3614 C 0 0 0 0 0 0 -0.0768 1.5019 2.2418 N 0 0 0 0 0 0 -0.7253 2.1950 3.2440 N 0 0 0 0 0 0 -2.0124 2.2348 2.8867 C 0 0 0 0 0 0 -3.2965 2.9836 3.8320 S 0 0 0 0 0 0 -2.2719 4.0791 4.8560 C 0 0 0 0 0 0 -3.1305 4.8729 5.7168 N 0 0 0 0 0 0 -3.7684 4.5128 6.8955 C 0 0 0 0 0 0 -4.4512 5.6329 7.2888 C 0 0 0 0 0 0 -4.1929 6.6282 6.3036 C 0 0 0 0 0 0 -3.3920 6.1538 5.3615 N 0 0 0 0 0 0 -4.6756 8.0476 6.2041 C 0 0 0 0 0 0 -5.2894 5.7827 8.4910 N 0 3 0 0 0 0 -5.8727 6.8475 8.6611 O 0 0 0 0 0 0 -5.3622 4.8365 9.2678 O 0 5 0 0 0 0 -3.6559 3.1485 7.5069 C 0 0 0 0 0 0 -0.7563 0.4347 0.0947 C 0 0 0 0 0 0 -4.7815 -5.9958 -2.3042 H 0 0 0 0 0 0 -3.3720 -6.4472 -1.3470 H 0 0 0 0 0 0 -4.9902 -6.6181 -0.6685 H 0 0 0 0 0 0 -5.2780 -4.1263 -0.7183 H 0 0 0 0 0 0 -3.6538 -3.9548 -1.3994 H 0 0 0 0 0 0 -4.3208 -2.0462 -0.2271 H 0 0 0 0 0 0 -3.0106 -0.2794 3.4761 H 0 0 0 0 0 0 -2.4016 -2.5114 4.3364 H 0 0 0 0 0 0 -2.8980 -5.4292 2.3544 H 0 0 0 0 0 0 -4.9756 0.2883 0.3636 H 0 0 0 0 0 0 -1.5774 3.5046 5.4694 H 0 0 0 0 0 0 -1.6803 4.7378 4.2179 H 0 0 0 0 0 0 -4.3737 8.6246 7.0780 H 0 0 0 0 0 0 -4.2743 8.5483 5.3225 H 0 0 0 0 0 0 -5.7629 8.0856 6.1391 H 0 0 0 0 0 0 -3.1696 2.4343 6.8440 H 0 0 0 0 0 0 -3.0844 3.1896 8.4341 H 0 0 0 0 0 0 -4.6433 2.7500 7.7404 H 0 0 0 0 0 0 -1.0305 -0.6132 0.2118 H 0 0 0 0 0 0 0.3034 0.4910 -0.1544 H 0 0 0 0 0 0 -1.3279 0.8660 -0.7268 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 11 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 39 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 17 18 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 24 1 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 46 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 CHG 2 26 1 28 -1 M END > ZINC02733220 > 6.75594 > 6.06903e-05 > 1 > ZINC02733220-675 $$$$ ZINC02736357 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 3.4727 -0.4511 -3.2709 C 0 0 0 0 0 0 3.7154 0.7762 -2.3837 C 0 0 0 0 0 0 2.8276 0.7815 -1.2727 O 0 0 0 0 0 0 3.1675 0.1656 -0.1231 C 0 0 0 0 0 0 4.2191 -0.4658 0.0067 O 0 0 0 0 0 0 2.2041 0.3828 0.9670 C 0 0 0 0 0 0 0.7694 0.4492 0.8176 C 0 0 0 0 0 0 0.1303 0.7039 2.0120 C 0 0 0 0 0 0 1.2673 0.8477 3.3265 S 0 0 0 0 0 0 2.6301 0.5649 2.2714 C 0 0 0 0 0 0 3.9239 0.5543 2.6903 N 0 0 0 0 0 0 4.4971 1.1342 3.7587 C 0 0 0 0 0 0 3.8838 1.5698 4.7301 O 0 0 0 0 0 0 6.0327 1.2226 3.7299 C 0 0 0 0 0 0 6.5867 1.1213 2.3081 C 0 0 0 0 0 0 7.3037 -0.0211 1.9041 C 0 0 0 0 0 0 7.7229 -0.1551 0.5680 C 0 0 0 0 0 0 7.4201 0.8451 -0.3896 C 0 0 0 0 0 0 6.7149 2.0017 0.0141 C 0 0 0 0 0 0 6.3233 2.1416 1.3687 C 0 0 0 0 0 0 6.4257 2.9329 -0.9621 O 0 0 0 0 0 0 5.5734 4.0180 -0.6288 C 0 0 0 0 0 0 7.7647 0.7564 -1.7226 O 0 0 0 0 0 0 8.3879 -0.4334 -2.1806 C 0 0 0 0 0 0 -1.3000 0.9113 2.3466 C 0 0 0 0 0 0 -2.1074 1.2996 1.5112 O 0 0 0 0 0 0 -1.7016 0.6083 3.5760 N 0 0 0 0 0 0 0.0262 0.2552 -0.4816 C 0 0 0 0 0 0 2.4427 -0.4814 -3.6266 H 0 0 0 0 0 0 4.1277 -0.4307 -4.1419 H 0 0 0 0 0 0 3.6719 -1.3759 -2.7289 H 0 0 0 0 0 0 3.5373 1.6829 -2.9618 H 0 0 0 0 0 0 4.7568 0.8202 -2.0591 H 0 0 0 0 0 0 4.5936 0.2274 2.0020 H 0 0 0 0 0 0 6.3420 2.1713 4.1699 H 0 0 0 0 0 0 6.4419 0.4332 4.3607 H 0 0 0 0 0 0 7.5183 -0.8126 2.6081 H 0 0 0 0 0 0 8.2600 -1.0502 0.2966 H 0 0 0 0 0 0 5.7755 3.0101 1.7014 H 0 0 0 0 0 0 5.3892 4.6164 -1.5209 H 0 0 0 0 0 0 4.6072 3.6685 -0.2616 H 0 0 0 0 0 0 6.0314 4.6702 0.1158 H 0 0 0 0 0 0 8.5567 -0.3591 -3.2547 H 0 0 0 0 0 0 9.3577 -0.5837 -1.7047 H 0 0 0 0 0 0 7.7574 -1.3063 -2.0057 H 0 0 0 0 0 0 -1.0374 0.2834 4.2597 H 0 0 0 0 0 0 -2.6753 0.7358 3.7986 H 0 0 0 0 0 0 -0.9791 -0.1357 -0.3245 H 0 0 0 0 0 0 -0.0721 1.1976 -1.0208 H 0 0 0 0 0 0 0.5256 -0.4564 -1.1383 H 0 0 0 0 0 0 1 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 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 25 1 0 0 0 9 10 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 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 23 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 22 40 1 0 0 0 22 41 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 26 2 0 0 0 25 27 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 28 50 1 0 0 0 M END > ZINC02736357 > 6.17125 > 0.000106663 > 1 > ZINC02736357-676 $$$$ ZINC02736813 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -3.4368 3.4444 -2.2086 C 0 0 0 0 0 0 -3.3750 2.8392 -0.8005 C 0 0 0 0 0 0 -2.2403 1.9938 -0.6660 O 0 0 0 0 0 0 -1.0543 2.4801 -0.2494 C 0 0 0 0 0 0 -0.8999 3.6776 0.0121 O 0 0 0 0 0 0 0.0263 1.4725 -0.1897 C 0 0 0 0 0 0 -0.1565 0.0335 -0.1547 C 0 0 0 0 0 0 1.0402 -0.6496 -0.1592 C 0 0 0 0 0 0 2.3943 0.4392 -0.1722 S 0 0 0 0 0 0 1.3622 1.8514 -0.1577 C 0 0 0 0 0 0 1.8412 3.1299 -0.1339 N 0 0 0 0 0 0 3.1041 3.5903 -0.1056 C 0 0 0 0 0 0 4.1087 2.8804 -0.1043 O 0 0 0 0 0 0 3.1184 5.0430 -0.0746 C 0 0 0 0 0 0 4.2879 5.7137 -0.0556 C 0 0 0 0 0 0 4.4593 7.1776 -0.0218 C 0 0 0 0 0 0 3.3677 8.0713 0.0140 C 0 0 0 0 0 0 3.5831 9.4610 0.0439 C 0 0 0 0 0 0 4.8970 9.9891 0.0379 C 0 0 0 0 0 0 5.9979 9.1040 0.0014 C 0 0 0 0 0 0 5.7670 7.7055 -0.0282 C 0 0 0 0 0 0 7.2562 9.6711 -0.0032 O 0 0 0 0 0 0 8.3868 8.8140 -0.0419 C 0 0 0 0 0 0 5.1775 11.3398 0.0659 O 0 0 0 0 0 0 4.0948 12.2564 0.1036 C 0 0 0 0 0 0 1.3675 -2.0962 -0.2005 C 0 0 0 0 0 0 0.6201 -2.9126 -0.7251 O 0 0 0 0 0 0 2.4806 -2.4967 0.4036 N 0 0 0 0 0 0 -1.4852 -0.6847 -0.1065 C 0 0 0 0 0 0 -4.3290 4.0595 -2.3260 H 0 0 0 0 0 0 -2.5705 4.0760 -2.4069 H 0 0 0 0 0 0 -3.4666 2.6644 -2.9698 H 0 0 0 0 0 0 -4.2662 2.2362 -0.6265 H 0 0 0 0 0 0 -3.3796 3.6223 -0.0405 H 0 0 0 0 0 0 1.1239 3.8425 -0.1146 H 0 0 0 0 0 0 2.1840 5.5812 -0.0667 H 0 0 0 0 0 0 5.2056 5.1395 -0.0647 H 0 0 0 0 0 0 2.3506 7.7127 0.0206 H 0 0 0 0 0 0 2.7178 10.1041 0.0714 H 0 0 0 0 0 0 6.5924 7.0118 -0.0566 H 0 0 0 0 0 0 8.3963 8.2067 -0.9479 H 0 0 0 0 0 0 9.2943 9.4177 -0.0413 H 0 0 0 0 0 0 8.4242 8.1632 0.8327 H 0 0 0 0 0 0 3.4884 12.1208 1.0001 H 0 0 0 0 0 0 4.4867 13.2732 0.1224 H 0 0 0 0 0 0 3.4627 12.1635 -0.7806 H 0 0 0 0 0 0 3.0909 -1.8235 0.8383 H 0 0 0 0 0 0 2.6983 -3.4797 0.3884 H 0 0 0 0 0 0 -1.9548 -0.7119 -1.0899 H 0 0 0 0 0 0 -1.3941 -1.7154 0.2343 H 0 0 0 0 0 0 -2.1771 -0.2090 0.5879 H 0 0 0 0 0 0 1 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 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 29 1 0 0 0 8 9 1 0 0 0 8 26 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 12 13 2 0 0 0 12 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 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 24 1 0 0 0 20 21 1 0 0 0 20 22 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 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 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 > ZINC02736813 > -0.863827 > 9.03719e-05 > 1 > ZINC02736813-677 $$$$ ZINC02738348 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.2734 2.2188 -0.0710 C 0 0 0 0 0 0 -1.5589 1.4967 -0.4943 C 0 0 0 0 0 0 -1.3397 0.0962 -0.5941 O 0 0 0 0 0 0 -1.5108 -0.7131 0.4711 C 0 0 0 0 0 0 -1.8447 -0.2689 1.5735 O 0 0 0 0 0 0 -1.2114 -2.1348 0.1991 C 0 0 0 0 0 0 -1.1959 -2.7592 -1.1102 C 0 0 0 0 0 0 -0.8231 -4.0845 -1.0574 C 0 0 0 0 0 0 -0.5157 -4.5939 0.5753 S 0 0 0 0 0 0 -0.9134 -3.0204 1.2261 C 0 0 0 0 0 0 -0.8919 -2.7413 2.5611 N 0 0 0 0 0 0 -0.7243 -3.5478 3.6254 C 0 0 0 0 0 0 -0.5393 -4.7643 3.5620 O 0 0 0 0 0 0 -0.7549 -2.8326 4.9558 C 0 0 0 0 0 0 -1.8130 -1.9273 5.2605 C 0 0 0 0 0 0 -1.8338 -1.2866 6.5235 C 0 0 0 0 0 0 -0.8259 -1.5338 7.4676 C 0 0 0 0 0 0 0.2185 -2.4209 7.1666 C 0 0 0 0 0 0 0.2686 -3.0803 5.9139 C 0 0 0 0 0 0 1.3038 -3.9298 5.5743 O 0 0 0 0 0 0 2.1851 -4.3794 6.5925 C 0 0 0 0 0 0 -2.7978 -1.7146 4.3144 O 0 0 0 0 0 0 -3.7185 -0.6501 4.5060 C 0 0 0 0 0 0 -0.6008 -5.1051 -2.1110 C 0 0 0 0 0 0 -0.2531 -4.7983 -3.2449 O 0 0 0 0 0 0 -0.8469 -6.3739 -1.8045 N 0 0 0 0 0 0 -1.5521 -2.0812 -2.4127 C 0 0 0 0 0 0 0.0534 1.8978 0.9185 H 0 0 0 0 0 0 0.5365 2.0219 -0.7737 H 0 0 0 0 0 0 -0.4296 3.2969 -0.0347 H 0 0 0 0 0 0 -1.8717 1.8589 -1.4737 H 0 0 0 0 0 0 -2.3758 1.7226 0.1931 H 0 0 0 0 0 0 -1.1271 -1.7898 2.8147 H 0 0 0 0 0 0 -2.6212 -0.6028 6.8004 H 0 0 0 0 0 0 -0.8528 -1.0394 8.4276 H 0 0 0 0 0 0 0.9791 -2.5723 7.9167 H 0 0 0 0 0 0 2.8475 -5.1406 6.1805 H 0 0 0 0 0 0 2.8101 -3.5671 6.9649 H 0 0 0 0 0 0 1.6412 -4.8314 7.4232 H 0 0 0 0 0 0 -4.3825 -0.8445 5.3489 H 0 0 0 0 0 0 -3.2058 0.3011 4.6564 H 0 0 0 0 0 0 -4.3383 -0.5505 3.6149 H 0 0 0 0 0 0 -1.1378 -6.6200 -0.8717 H 0 0 0 0 0 0 -0.7103 -7.0688 -2.5200 H 0 0 0 0 0 0 -0.7234 -1.4766 -2.7817 H 0 0 0 0 0 0 -1.8077 -2.7911 -3.1985 H 0 0 0 0 0 0 -2.4236 -1.4357 -2.3080 H 0 0 0 0 0 0 1 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 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 24 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 19 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 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 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 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 27 47 1 0 0 0 M END > ZINC02738348 > 23.4469 > 7.13094e-05 > 1 > ZINC02738348-678 $$$$ ZINC02739360 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 11.6326 5.3825 -1.0298 C 0 0 0 0 0 0 10.5714 4.2959 -1.2367 C 0 0 0 0 0 0 9.3613 4.4713 -0.3086 C 0 0 0 0 0 0 8.2994 3.3807 -0.5181 C 0 0 0 0 0 0 7.0843 3.5488 0.4129 C 0 0 0 0 0 0 5.9952 2.4977 0.1659 C 0 0 0 0 0 0 6.3309 1.3459 -0.1045 O 0 0 0 0 0 0 4.7304 2.9433 0.2771 N 0 0 0 0 0 0 3.5128 2.3393 0.1329 C 0 0 0 0 0 0 3.4045 1.0551 -0.1816 N 0 0 0 0 0 0 2.1714 0.5356 -0.3073 C 0 0 0 0 0 0 1.0247 1.3200 -0.1166 C 0 0 0 0 0 0 1.2507 2.6640 0.2190 C 0 0 0 0 0 0 2.4936 3.1675 0.3391 N 0 0 0 0 0 0 0.1045 3.6287 0.4638 C 0 0 0 0 0 0 -1.1923 2.8931 0.8511 C 0 0 2 0 0 0 -1.0151 2.4439 1.8302 H 0 0 0 0 0 0 -1.5067 1.7288 -0.1094 C 0 0 0 0 0 0 -0.3374 0.7516 -0.2504 C 0 0 0 0 0 0 -0.5641 -0.4319 -0.4842 O 0 0 0 0 0 0 -2.3675 3.8516 0.9925 C 0 0 0 0 0 0 -2.8890 4.5160 -0.1354 C 0 0 0 0 0 0 -3.9715 5.4029 0.0023 C 0 0 0 0 0 0 -4.5522 5.6416 1.2723 C 0 0 0 0 0 0 -4.0341 4.9779 2.4083 C 0 0 0 0 0 0 -2.9424 4.0858 2.2587 C 0 0 0 0 0 0 -4.6380 5.2487 3.6191 O 0 0 0 0 0 0 -4.1674 4.5803 4.7792 C 0 0 0 0 0 0 -5.6138 6.4988 1.4771 O 0 0 0 0 0 0 -6.1706 7.1689 0.3568 C 0 0 0 0 0 0 12.4789 5.2316 -1.7008 H 0 0 0 0 0 0 11.2266 6.3751 -1.2272 H 0 0 0 0 0 0 12.0145 5.3727 -0.0085 H 0 0 0 0 0 0 11.0226 3.3167 -1.0698 H 0 0 0 0 0 0 10.2421 4.3082 -2.2766 H 0 0 0 0 0 0 8.9153 5.4526 -0.4764 H 0 0 0 0 0 0 9.6962 4.4570 0.7297 H 0 0 0 0 0 0 8.7511 2.4006 -0.3532 H 0 0 0 0 0 0 7.9660 3.3890 -1.5571 H 0 0 0 0 0 0 6.6676 4.5488 0.2872 H 0 0 0 0 0 0 7.4021 3.4670 1.4528 H 0 0 0 0 0 0 4.6405 3.9150 0.5100 H 0 0 0 0 0 0 2.1108 -0.5122 -0.5638 H 0 0 0 0 0 0 0.3807 4.3377 1.2456 H 0 0 0 0 0 0 -0.0399 4.2083 -0.4483 H 0 0 0 0 0 0 -1.7541 2.1024 -1.1026 H 0 0 0 0 0 0 -2.3787 1.1782 0.2450 H 0 0 0 0 0 0 -2.4649 4.3526 -1.1155 H 0 0 0 0 0 0 -4.3405 5.8908 -0.8862 H 0 0 0 0 0 0 -2.5322 3.5707 3.1130 H 0 0 0 0 0 0 -3.1260 4.8287 4.9876 H 0 0 0 0 0 0 -4.7588 4.8956 5.6387 H 0 0 0 0 0 0 -4.2723 3.4985 4.6867 H 0 0 0 0 0 0 -5.4383 7.8190 -0.1235 H 0 0 0 0 0 0 -6.5654 6.4627 -0.3747 H 0 0 0 0 0 0 -6.9984 7.7952 0.6892 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 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 11 12 1 0 0 0 11 43 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 44 1 0 0 0 15 45 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 46 1 0 0 0 18 47 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 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC02739360 > 16_R_21_18_15_17 > -76.5799 > 7.09875e-05 > 1 > 16_R_21_18_15_17 > 16_R_21_18_15_17 > ZINC02739360-679 $$$$ ZINC02739361 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.6905 0.0600 -2.0300 C 0 0 0 0 0 0 -0.3386 0.6119 -1.0370 C 0 0 0 0 0 0 0.3028 1.0748 0.2786 C 0 0 0 0 0 0 -0.7311 1.6276 1.2717 C 0 0 0 0 0 0 -0.0933 2.0973 2.5924 C 0 0 0 0 0 0 -1.1281 2.5941 3.6095 C 0 0 0 0 0 0 -2.1000 3.2306 3.2064 O 0 0 0 0 0 0 -0.8675 2.2843 4.8928 N 0 0 0 0 0 0 -1.5262 2.5325 6.0643 C 0 0 0 0 0 0 -2.6700 3.2039 6.0923 N 0 0 0 0 0 0 -3.2574 3.4051 7.2842 C 0 0 0 0 0 0 -2.6880 2.9211 8.4708 C 0 0 0 0 0 0 -1.4745 2.2297 8.3305 C 0 0 0 0 0 0 -0.9013 2.0364 7.1277 N 0 0 0 0 0 0 -0.7392 1.6576 9.5290 C 0 0 0 0 0 0 -1.1307 2.3709 10.8370 C 0 0 1 0 0 0 -0.7517 3.3917 10.7607 H 0 0 0 0 0 0 -2.6596 2.4871 10.9979 C 0 0 0 0 0 0 -3.3294 3.1430 9.7883 C 0 0 0 0 0 0 -4.3580 3.7940 9.9465 O 0 0 0 0 0 0 -0.4747 1.7279 12.0518 C 0 0 0 0 0 0 -0.8404 0.4296 12.4597 C 0 0 0 0 0 0 -0.2280 -0.1601 13.5798 C 0 0 0 0 0 0 0.7625 0.5391 14.3127 C 0 0 0 0 0 0 1.1340 1.8424 13.9093 C 0 0 0 0 0 0 0.5106 2.4279 12.7785 C 0 0 0 0 0 0 2.1038 2.4756 14.6594 O 0 0 0 0 0 0 2.4836 3.7964 14.3057 C 0 0 0 0 0 0 1.4026 0.0191 15.4189 O 0 0 0 0 0 0 1.0425 -1.2799 15.8629 C 0 0 0 0 0 0 1.4333 0.8149 -2.2898 H 0 0 0 0 0 0 1.2168 -0.8010 -1.6170 H 0 0 0 0 0 0 0.2066 -0.2594 -2.9535 H 0 0 0 0 0 0 -1.0870 -0.1548 -0.8315 H 0 0 0 0 0 0 -0.8718 1.4448 -1.4980 H 0 0 0 0 0 0 0.8374 0.2402 0.7343 H 0 0 0 0 0 0 1.0492 1.8420 0.0672 H 0 0 0 0 0 0 -1.2663 2.4596 0.8101 H 0 0 0 0 0 0 -1.4821 0.8641 1.4813 H 0 0 0 0 0 0 0.4869 1.2813 3.0245 H 0 0 0 0 0 0 0.6043 2.9120 2.3960 H 0 0 0 0 0 0 -0.0237 1.7622 5.0416 H 0 0 0 0 0 0 -4.1877 3.9546 7.2795 H 0 0 0 0 0 0 -0.9754 0.5948 9.5849 H 0 0 0 0 0 0 0.3376 1.7317 9.3699 H 0 0 0 0 0 0 -3.1098 1.5050 11.1397 H 0 0 0 0 0 0 -2.8976 3.0726 11.8866 H 0 0 0 0 0 0 -1.5925 -0.1260 11.9186 H 0 0 0 0 0 0 -0.5368 -1.1554 13.8583 H 0 0 0 0 0 0 0.7808 3.4205 12.4541 H 0 0 0 0 0 0 2.9152 3.8327 13.3047 H 0 0 0 0 0 0 1.6384 4.4836 14.3630 H 0 0 0 0 0 0 3.2424 4.1498 15.0038 H 0 0 0 0 0 0 -0.0099 -1.3274 16.1456 H 0 0 0 0 0 0 1.2490 -2.0331 15.1014 H 0 0 0 0 0 0 1.6316 -1.5333 16.7442 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 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 11 12 1 0 0 0 11 43 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 44 1 0 0 0 15 45 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 46 1 0 0 0 18 47 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 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC02739361 > 16_S_21_18_15_17 > -76.5799 > 9.98707e-05 > 1 > 16_S_21_18_15_17 > 16_S_21_18_15_17 > ZINC02739361-680 $$$$ ZINC02748642 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.8100 5.8328 1.4876 C 0 0 0 0 0 0 -3.3648 5.7259 1.9906 C 0 0 0 0 0 0 -2.5417 5.1001 1.0153 O 0 0 0 0 0 0 -1.9316 5.8218 0.0556 C 0 0 0 0 0 0 -2.0158 7.0528 0.0195 O 0 0 0 0 0 0 -1.1844 5.0157 -0.9297 C 0 0 0 0 0 0 -1.0139 3.5775 -0.9256 C 0 0 0 0 0 0 -0.2477 3.1385 -1.9791 C 0 0 0 0 0 0 0.2570 4.4326 -3.0154 S 0 0 0 0 0 0 -0.5643 5.6006 -2.0219 C 0 0 0 0 0 0 -0.5241 6.9357 -2.4178 N 0 0 0 0 0 0 -1.3575 7.4970 -3.8116 S 0 0 0 0 0 0 -1.5073 8.9448 -3.6112 O 0 0 0 0 0 0 -0.6451 6.9429 -4.9721 O 0 0 0 0 0 0 -2.9526 6.7022 -3.6361 C 0 0 0 0 0 0 -3.2191 5.5042 -4.3248 C 0 0 0 0 0 0 -4.4410 4.8351 -4.1131 C 0 0 0 0 0 0 -5.3878 5.3510 -3.2004 C 0 0 0 0 0 0 -5.1181 6.5705 -2.5317 C 0 0 0 0 0 0 -3.8999 7.2433 -2.7480 C 0 0 0 0 0 0 -6.5978 4.6299 -3.0248 N 0 0 0 0 0 0 -7.3744 4.5709 -1.9299 C 0 0 0 0 0 0 -7.1246 5.1359 -0.8682 O 0 0 0 0 0 0 -8.6258 3.7116 -2.0434 C 0 0 0 0 0 0 0.1525 1.7265 -2.2523 C 0 0 0 0 0 0 -0.0144 0.8432 -1.0081 C 0 0 0 0 0 0 -1.3675 1.1095 -0.3280 C 0 0 0 0 0 0 -1.5458 2.5854 0.0884 C 0 0 0 0 0 0 -5.4557 6.2731 2.2471 H 0 0 0 0 0 0 -4.8772 6.4575 0.5965 H 0 0 0 0 0 0 -5.2148 4.8524 1.2353 H 0 0 0 0 0 0 -3.3403 5.1165 2.8940 H 0 0 0 0 0 0 -2.9769 6.7070 2.2696 H 0 0 0 0 0 0 -0.6878 7.5816 -1.6578 H 0 0 0 0 0 0 -2.4741 5.0984 -4.9943 H 0 0 0 0 0 0 -4.6294 3.9111 -4.6402 H 0 0 0 0 0 0 -5.8324 7.0016 -1.8449 H 0 0 0 0 0 0 -3.6754 8.1597 -2.2209 H 0 0 0 0 0 0 -6.8751 4.0381 -3.7913 H 0 0 0 0 0 0 -9.2060 3.7640 -1.1215 H 0 0 0 0 0 0 -9.2578 4.0588 -2.8608 H 0 0 0 0 0 0 -8.3607 2.6691 -2.2183 H 0 0 0 0 0 0 1.1849 1.6872 -2.6021 H 0 0 0 0 0 0 -0.4627 1.3360 -3.0637 H 0 0 0 0 0 0 0.0889 -0.2092 -1.2744 H 0 0 0 0 0 0 0.7850 1.0642 -0.2993 H 0 0 0 0 0 0 -2.1572 0.8480 -1.0338 H 0 0 0 0 0 0 -1.5039 0.4571 0.5350 H 0 0 0 0 0 0 -1.0413 2.7454 1.0420 H 0 0 0 0 0 0 -2.6080 2.7478 0.2716 H 0 0 0 0 0 0 1 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 2 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 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 2 0 0 0 12 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 21 22 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 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 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 > ZINC02748642 > -3.69929 > 0.000107046 > 1 > ZINC02748642-681 $$$$ ZINC02762030 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.4440 2.5480 -2.2045 C 0 0 0 0 0 0 -0.1844 2.0839 -1.5017 C 0 0 0 0 0 0 -0.1646 1.9447 -0.1016 C 0 0 0 0 0 0 1.0076 1.5168 0.5478 C 0 0 0 0 0 0 2.1738 1.2115 -0.1948 C 0 0 0 0 0 0 2.1573 1.3447 -1.6095 C 0 0 0 0 0 0 0.9740 1.7855 -2.2461 C 0 0 0 0 0 0 3.3404 1.0266 -2.4385 N 0 3 0 0 0 0 3.5033 1.6688 -3.4722 O 0 0 0 0 0 0 4.0887 0.1160 -2.0926 O 0 5 0 0 0 0 3.3397 0.8328 0.4269 O 0 0 0 0 0 0 3.2453 0.0247 1.5946 C 0 0 0 0 0 0 4.5146 -0.7640 1.6566 C 0 0 0 0 0 0 5.2050 -1.3950 2.6543 C 0 0 0 0 0 0 6.3473 -1.9848 2.0384 C 0 0 0 0 0 0 6.2738 -1.6816 0.7065 C 0 0 0 0 0 0 5.1548 -0.9451 0.4688 O 0 0 0 0 0 0 7.1623 -2.0076 -0.4250 C 0 0 0 0 0 0 8.1888 -2.6617 -0.2449 O 0 0 0 0 0 0 6.7457 -1.5226 -1.6073 N 0 0 0 0 0 0 7.3413 -1.6115 -2.8967 C 0 0 0 0 0 0 8.3380 -2.5551 -3.2391 C 0 0 0 0 0 0 8.8766 -2.5955 -4.5488 C 0 0 0 0 0 0 8.3962 -1.6830 -5.5155 C 0 0 0 0 0 0 7.3902 -0.7448 -5.1972 C 0 0 0 0 0 0 6.8723 -0.7183 -3.8808 C 0 0 0 0 0 0 6.9750 0.1073 -6.2011 O 0 0 0 0 0 0 5.8876 0.9820 -5.9365 C 0 0 0 0 0 0 8.8960 -1.7182 -6.7914 O 0 0 0 0 0 0 10.0897 -0.9695 -6.9400 C 0 0 0 0 0 0 9.8538 -3.4848 -4.9501 O 0 0 0 0 0 0 10.3700 -4.3990 -3.9942 C 0 0 0 0 0 0 -1.2035 3.0993 -3.1142 H 0 0 0 0 0 0 -2.0621 1.6917 -2.4760 H 0 0 0 0 0 0 -2.0312 3.2045 -1.5615 H 0 0 0 0 0 0 -1.0452 2.1744 0.4819 H 0 0 0 0 0 0 1.0020 1.4448 1.6251 H 0 0 0 0 0 0 0.9611 1.8866 -3.3221 H 0 0 0 0 0 0 3.1375 0.6504 2.4810 H 0 0 0 0 0 0 2.3952 -0.6579 1.5465 H 0 0 0 0 0 0 4.9268 -1.4265 3.6977 H 0 0 0 0 0 0 7.1349 -2.5627 2.5005 H 0 0 0 0 0 0 5.8954 -0.9750 -1.5399 H 0 0 0 0 0 0 8.6825 -3.2558 -2.4973 H 0 0 0 0 0 0 6.1118 -0.0050 -3.6080 H 0 0 0 0 0 0 5.6493 1.5428 -6.8401 H 0 0 0 0 0 0 4.9922 0.4305 -5.6461 H 0 0 0 0 0 0 6.1356 1.7042 -5.1576 H 0 0 0 0 0 0 9.9293 0.0800 -6.6889 H 0 0 0 0 0 0 10.8884 -1.3618 -6.3092 H 0 0 0 0 0 0 10.4251 -1.0196 -7.9756 H 0 0 0 0 0 0 11.1377 -5.0137 -4.4637 H 0 0 0 0 0 0 10.8324 -3.8797 -3.1536 H 0 0 0 0 0 0 9.5932 -5.0691 -3.6235 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 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 38 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 17 1 0 0 0 13 14 2 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 18 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 22 44 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 2 0 0 0 24 29 1 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 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC02762030 > 52.6518 > 8.66612e-05 > 1 > ZINC02762030-682 $$$$ ZINC02762914 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.2366 3.9204 -1.3280 C 0 0 0 0 0 0 1.9897 3.6533 -0.5082 C 0 0 0 0 0 0 0.8143 4.3890 -0.7672 C 0 0 0 0 0 0 -0.3511 4.1496 -0.0170 C 0 0 0 0 0 0 -0.3431 3.1723 0.9940 C 0 0 0 0 0 0 0.8279 2.4354 1.2553 C 0 0 0 0 0 0 2.0092 2.6686 0.5060 C 0 0 0 0 0 0 3.1918 1.9874 0.7058 O 0 0 0 0 0 0 3.2310 0.9908 1.7263 C 0 0 0 0 0 0 4.6289 0.3720 1.8026 C 0 0 0 0 0 0 4.8489 -0.5007 2.6407 O 0 0 0 0 0 0 5.5317 0.8411 0.9225 N 0 0 0 0 0 0 6.8444 0.5145 0.7352 C 0 0 0 0 0 0 7.7120 1.0649 -0.1982 C 0 0 0 0 0 0 9.0334 0.4693 -0.1716 C 0 0 0 0 0 0 9.1631 -0.4790 0.8189 C 0 0 0 0 0 0 7.6804 -0.6793 1.7036 S 0 0 0 0 0 0 10.3137 -1.2967 1.2754 C 0 0 0 0 0 0 11.4703 -0.9165 1.1398 O 0 0 0 0 0 0 10.0572 -2.4937 1.7911 N 0 0 0 0 0 0 10.1673 0.8068 -1.1116 C 0 0 0 0 0 0 7.2812 2.1432 -1.1079 C 0 0 0 0 0 0 6.1069 2.3662 -1.4122 O 0 0 0 0 0 0 8.2951 2.9123 -1.5600 O 0 0 0 0 0 0 8.0605 4.0186 -2.4217 C 0 0 0 0 0 0 9.0954 5.0977 -2.0822 C 0 0 0 0 0 0 8.1675 3.5609 -3.8837 C 0 0 0 0 0 0 3.4976 3.0360 -1.9094 H 0 0 0 0 0 0 3.0960 4.7522 -2.0180 H 0 0 0 0 0 0 4.0751 4.1606 -0.6740 H 0 0 0 0 0 0 0.8006 5.1401 -1.5435 H 0 0 0 0 0 0 -1.2499 4.7147 -0.2178 H 0 0 0 0 0 0 -1.2372 2.9863 1.5710 H 0 0 0 0 0 0 0.7891 1.6951 2.0392 H 0 0 0 0 0 0 2.9961 1.4259 2.6988 H 0 0 0 0 0 0 2.5123 0.1973 1.5168 H 0 0 0 0 0 0 5.1481 1.5404 0.2952 H 0 0 0 0 0 0 9.1050 -2.8054 1.8954 H 0 0 0 0 0 0 10.8370 -3.0565 2.0891 H 0 0 0 0 0 0 10.9150 0.0162 -1.1651 H 0 0 0 0 0 0 9.8181 0.9497 -2.1339 H 0 0 0 0 0 0 10.6806 1.7163 -0.7987 H 0 0 0 0 0 0 7.0682 4.4380 -2.2465 H 0 0 0 0 0 0 10.1126 4.7328 -2.2287 H 0 0 0 0 0 0 8.9626 5.9804 -2.7080 H 0 0 0 0 0 0 9.0023 5.4133 -1.0427 H 0 0 0 0 0 0 7.4161 2.8050 -4.1142 H 0 0 0 0 0 0 8.0121 4.3956 -4.5675 H 0 0 0 0 0 0 9.1477 3.1326 -4.0952 H 0 0 0 0 0 0 1 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 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 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 21 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 38 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 1 0 0 0 25 26 1 0 0 0 25 27 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 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC02762914 > -4.11398 > 0.000135926 > 1 > ZINC02762914-683 $$$$ ZINC02765342 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.0512 9.2894 8.5642 C 0 0 0 0 0 0 -1.8364 7.7912 8.3360 C 0 0 0 0 0 0 -1.2842 7.5973 7.0459 O 0 0 0 0 0 0 -0.9170 6.3580 6.6532 C 0 0 0 0 0 0 -1.1106 5.3592 7.3502 O 0 0 0 0 0 0 -0.3187 6.3251 5.2835 C 0 0 0 0 0 0 -0.5499 5.3222 4.3940 C 0 0 0 0 0 0 -1.4342 4.1377 4.4448 C 0 0 0 0 0 0 -2.5554 3.9291 5.2075 C 0 0 0 0 0 0 -3.0428 2.6629 4.9214 N 0 0 0 0 0 0 -3.8556 2.2693 5.3717 H 0 0 0 0 0 0 -2.2520 2.0270 3.9845 C 0 0 0 0 0 0 -1.2106 2.9511 3.6661 C 0 0 0 0 0 0 -0.2436 2.5396 2.7203 C 0 0 0 0 0 0 -0.3209 1.2693 2.1150 C 0 0 0 0 0 0 -1.3559 0.3720 2.4461 C 0 0 0 0 0 0 -2.3323 0.7548 3.3884 C 0 0 0 0 0 0 0.9214 0.7990 0.9115 S 0 0 0 0 0 0 0.9213 -0.6653 0.7834 O 0 0 0 0 0 0 2.1569 1.5388 1.2059 O 0 0 0 0 0 0 0.2702 1.4460 -0.5525 N 0 0 0 0 0 0 0.3061 2.9013 -0.7358 C 0 0 0 0 0 0 -0.9030 0.7801 -1.1283 C 0 0 0 0 0 0 0.5989 7.4267 4.8454 C 0 0 0 0 0 0 0.9170 7.6177 3.6676 O 0 0 0 0 0 0 1.1028 8.1682 5.8567 O 0 0 0 0 0 0 1.9936 9.2329 5.5741 C 0 0 0 0 0 0 2.3421 9.9482 6.8817 C 0 0 0 0 0 0 -2.4735 9.4748 9.5517 H 0 0 0 0 0 0 -1.1090 9.8335 8.4947 H 0 0 0 0 0 0 -2.7350 9.7044 7.8234 H 0 0 0 0 0 0 -2.7821 7.2538 8.4185 H 0 0 0 0 0 0 -1.1617 7.3899 9.0939 H 0 0 0 0 0 0 -0.0312 5.3886 3.4482 H 0 0 0 0 0 0 -3.0483 4.5670 5.9283 H 0 0 0 0 0 0 0.5726 3.1949 2.4563 H 0 0 0 0 0 0 -1.3868 -0.6021 1.9772 H 0 0 0 0 0 0 -3.1267 0.0736 3.6532 H 0 0 0 0 0 0 1.2871 3.2932 -0.4641 H 0 0 0 0 0 0 0.1176 3.1657 -1.7762 H 0 0 0 0 0 0 -0.4433 3.3833 -0.1073 H 0 0 0 0 0 0 -0.7519 -0.3000 -1.1490 H 0 0 0 0 0 0 -1.7908 0.9915 -0.5315 H 0 0 0 0 0 0 -1.0759 1.1135 -2.1515 H 0 0 0 0 0 0 2.8967 8.8444 5.1010 H 0 0 0 0 0 0 1.5297 9.9313 4.8758 H 0 0 0 0 0 0 1.4474 10.3500 7.3577 H 0 0 0 0 0 0 2.8203 9.2662 7.5851 H 0 0 0 0 0 0 3.0266 10.7766 6.7000 H 0 0 0 0 0 0 1 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 2 0 0 0 6 24 1 0 0 0 7 8 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 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 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 2 0 0 0 18 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 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 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 28 49 1 0 0 0 M END > ZINC02765342 > 8.45855 > 7.20817e-05 > 1 > ZINC02765342-684 $$$$ ZINC02781010 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.5328 7.5409 0.8154 C 0 0 0 0 0 0 4.4324 6.3417 0.7146 C 0 0 0 0 0 0 4.4461 5.2765 -0.2303 C 0 0 0 0 0 0 5.4685 4.4441 0.1400 C 0 0 0 0 0 0 5.9960 5.0078 1.2944 N 0 0 0 0 0 0 5.3786 6.1681 1.6254 N 0 0 0 0 0 0 7.0390 4.4921 2.1757 C 0 0 0 0 0 0 6.6255 3.2281 2.8710 C 0 0 0 0 0 0 7.2842 2.2538 3.5703 C 0 0 0 0 0 0 6.2995 1.2920 3.9452 C 0 0 0 0 0 0 5.1072 1.7447 3.4527 C 0 0 0 0 0 0 5.3007 2.9276 2.8109 O 0 0 0 0 0 0 3.7412 1.1938 3.4811 C 0 0 0 0 0 0 3.4798 0.1014 3.9815 O 0 0 0 0 0 0 2.8329 1.9821 2.8994 N 0 0 0 0 0 0 1.4352 1.6655 2.6377 C 0 0 1 0 0 0 1.4110 0.6126 2.3459 H 0 0 0 0 0 0 0.5989 1.8208 3.9388 C 0 0 0 0 0 0 -0.3078 0.7060 4.1454 N 0 0 0 0 0 0 0.0073 -0.5965 4.4705 C 0 0 0 0 0 0 -1.1692 -1.2828 4.5750 C 0 0 0 0 0 0 -2.1626 -0.3013 4.3033 C 0 0 0 0 0 0 -1.6423 0.8888 4.0513 N 0 0 0 0 0 0 0.9453 2.4971 1.4073 C 0 0 0 0 0 0 1.7727 2.1095 0.1611 C 0 0 0 0 0 0 1.1140 4.0189 1.6286 C 0 0 0 0 0 0 -0.5330 2.1926 1.0991 C 0 0 0 0 0 0 5.9749 3.1607 -0.4470 C 0 0 0 0 0 0 3.5206 5.0943 -1.3620 N 0 3 0 0 0 0 3.6568 4.1004 -2.0667 O 0 0 0 0 0 0 2.6487 5.9374 -1.5373 O 0 5 0 0 0 0 3.5863 8.1463 -0.0893 H 0 0 0 0 0 0 2.4946 7.2385 0.9527 H 0 0 0 0 0 0 3.8050 8.1792 1.6565 H 0 0 0 0 0 0 7.2897 5.2525 2.9168 H 0 0 0 0 0 0 7.9400 4.3239 1.5862 H 0 0 0 0 0 0 8.3439 2.2288 3.7804 H 0 0 0 0 0 0 6.4352 0.3744 4.4996 H 0 0 0 0 0 0 3.1838 2.8585 2.5436 H 0 0 0 0 0 0 1.2437 1.8591 4.8174 H 0 0 0 0 0 0 0.0329 2.7515 3.9538 H 0 0 0 0 0 0 1.0329 -0.9176 4.5946 H 0 0 0 0 0 0 -1.3021 -2.3271 4.8131 H 0 0 0 0 0 0 -3.2370 -0.4156 4.2836 H 0 0 0 0 0 0 1.7014 1.0411 -0.0466 H 0 0 0 0 0 0 2.8298 2.3489 0.2739 H 0 0 0 0 0 0 1.4237 2.6345 -0.7292 H 0 0 0 0 0 0 0.7699 4.5800 0.7585 H 0 0 0 0 0 0 0.5364 4.3757 2.4807 H 0 0 0 0 0 0 2.1527 4.3047 1.7951 H 0 0 0 0 0 0 -0.7046 1.1213 0.9861 H 0 0 0 0 0 0 -1.1948 2.5443 1.8907 H 0 0 0 0 0 0 -0.8595 2.6760 0.1778 H 0 0 0 0 0 0 5.2831 2.3447 -0.2384 H 0 0 0 0 0 0 6.0815 3.2428 -1.5286 H 0 0 0 0 0 0 6.9485 2.8808 -0.0473 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 29 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 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 2 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 13 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 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 23 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 2 0 0 0 22 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02781010 > 16_R_15_18_24_17 > 2.09517 > 8.23255e-05 > 1 > 16_R_15_18_24_17 > 16_R_15_18_24_17 > ZINC02781010-685 $$$$ ZINC02781011 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -2.2414 2.3288 -0.7685 C 0 0 0 0 0 0 -0.9108 2.0911 -0.1128 C 0 0 0 0 0 0 -0.5246 1.1276 0.8620 C 0 0 0 0 0 0 0.8024 1.3504 1.1192 C 0 0 0 0 0 0 1.1526 2.4262 0.3138 N 0 0 0 0 0 0 0.1165 2.8593 -0.4454 N 0 0 0 0 0 0 2.4309 3.1208 0.2142 C 0 0 0 0 0 0 2.8360 3.7569 1.5078 C 0 0 0 0 0 0 4.0335 4.0010 2.1223 C 0 0 0 0 0 0 3.7228 4.5938 3.3806 C 0 0 0 0 0 0 2.3597 4.6765 3.4457 C 0 0 0 0 0 0 1.8159 4.1851 2.2987 O 0 0 0 0 0 0 1.4511 5.1619 4.4983 C 0 0 0 0 0 0 1.8652 5.5282 5.5969 O 0 0 0 0 0 0 0.1597 5.1454 4.1549 N 0 0 0 0 0 0 -0.9828 5.4055 5.0258 C 0 0 2 0 0 0 -0.6240 5.4992 6.0532 H 0 0 0 0 0 0 -1.9212 4.1714 4.9951 C 0 0 0 0 0 0 -1.2400 2.9366 5.3500 N 0 0 0 0 0 0 -0.6708 2.5852 6.5559 C 0 0 0 0 0 0 -0.1724 1.3218 6.4153 C 0 0 0 0 0 0 -0.4922 0.9752 5.0738 C 0 0 0 0 0 0 -1.1204 1.9495 4.4344 N 0 0 0 0 0 0 -1.6672 6.7591 4.6470 C 0 0 0 0 0 0 -2.1598 6.7643 3.1827 C 0 0 0 0 0 0 -2.8631 7.0435 5.5785 C 0 0 0 0 0 0 -0.6605 7.9179 4.8175 C 0 0 0 0 0 0 1.7729 0.6924 2.0536 C 0 0 0 0 0 0 -1.3921 0.1039 1.4719 N 0 3 0 0 0 0 -0.8702 -0.7672 2.1600 O 0 0 0 0 0 0 -2.5945 0.1502 1.2352 O 0 5 0 0 0 0 -2.5970 1.4277 -1.2678 H 0 0 0 0 0 0 -2.9906 2.6187 -0.0318 H 0 0 0 0 0 0 -2.1870 3.1216 -1.5151 H 0 0 0 0 0 0 3.1867 2.4059 -0.1105 H 0 0 0 0 0 0 2.3666 3.8830 -0.5636 H 0 0 0 0 0 0 5.0112 3.7686 1.7255 H 0 0 0 0 0 0 4.4020 4.9155 4.1571 H 0 0 0 0 0 0 -0.0309 4.7865 3.2303 H 0 0 0 0 0 0 -2.7445 4.2936 5.6978 H 0 0 0 0 0 0 -2.3714 4.0464 4.0100 H 0 0 0 0 0 0 -0.6663 3.2568 7.4023 H 0 0 0 0 0 0 0.3399 0.7298 7.1585 H 0 0 0 0 0 0 -0.2821 0.0536 4.5509 H 0 0 0 0 0 0 -2.9198 6.0048 3.0018 H 0 0 0 0 0 0 -2.6059 7.7248 2.9227 H 0 0 0 0 0 0 -1.3469 6.5915 2.4766 H 0 0 0 0 0 0 -2.5700 7.0000 6.6282 H 0 0 0 0 0 0 -3.2777 8.0363 5.3992 H 0 0 0 0 0 0 -3.6784 6.3357 5.4302 H 0 0 0 0 0 0 0.1757 7.8398 4.1223 H 0 0 0 0 0 0 -1.1281 8.8869 4.6404 H 0 0 0 0 0 0 -0.2417 7.9362 5.8247 H 0 0 0 0 0 0 1.6145 -0.3841 2.1015 H 0 0 0 0 0 0 2.8048 0.8474 1.7418 H 0 0 0 0 0 0 1.6650 1.0981 3.0595 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 29 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 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 2 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 13 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 16 17 1 0 0 0 16 18 1 0 0 0 16 24 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 23 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 2 0 0 0 22 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC02781011 > 16_S_15_18_24_17 > 0.680565 > 0.000102711 > 1 > 16_S_15_18_24_17 > 16_S_15_18_24_17 > ZINC02781011-686 $$$$ ZINC02782986 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -1.3074 1.4369 1.4444 C 0 0 0 0 0 0 -0.7342 0.6777 0.2412 C 0 0 0 0 0 0 -1.0819 1.3198 -1.0107 N 0 0 0 0 0 0 -0.2713 2.0143 -1.8803 C 0 0 0 0 0 0 -1.0466 2.4349 -2.9286 C 0 0 0 0 0 0 -2.3410 1.9336 -2.5943 C 0 0 0 0 0 0 -2.3523 1.2687 -1.4511 N 0 0 0 0 0 0 -3.6207 2.0755 -3.3649 C 0 0 0 0 0 0 -0.7067 3.1982 -4.1034 C 0 0 0 0 0 0 0.4842 3.7235 -4.4671 C 0 0 0 0 0 0 0.6584 4.4758 -5.7035 C 0 0 0 0 0 0 -0.2140 4.7154 -6.5346 O 0 0 0 0 0 0 1.9103 4.9024 -5.8614 N 0 0 0 0 0 0 2.8476 4.6115 -4.9086 C 0 0 0 0 0 0 4.0575 5.0295 -5.0698 N 0 0 0 0 0 0 4.8588 4.6593 -4.0421 N 0 0 0 0 0 0 6.2032 5.0153 -4.0237 C 0 0 0 0 0 0 6.9289 5.7014 -4.9094 C 0 0 0 0 0 0 8.3524 5.7196 -4.3824 C 0 0 2 0 0 0 8.9779 6.5078 -4.8024 H 0 0 0 0 0 0 8.8748 4.2695 -4.5526 C 0 0 0 0 0 0 8.0204 3.4785 -3.5165 C 0 0 0 0 0 0 7.1298 4.5867 -2.8953 C 0 0 1 0 0 0 8.1077 5.7965 -2.8523 C 0 0 0 0 0 0 9.3742 5.6175 -1.9714 C 0 0 0 0 0 0 7.4561 7.1335 -2.4013 C 0 0 0 0 0 0 6.4363 4.2170 -1.5733 C 0 0 0 0 0 0 2.0295 3.6518 -3.6124 S 0 0 0 0 0 0 -1.0359 0.9489 2.3801 H 0 0 0 0 0 0 -0.9356 2.4611 1.4774 H 0 0 0 0 0 0 -2.3962 1.4797 1.3949 H 0 0 0 0 0 0 -1.1140 -0.3447 0.2218 H 0 0 0 0 0 0 0.3516 0.6126 0.3152 H 0 0 0 0 0 0 0.7776 2.1419 -1.6668 H 0 0 0 0 0 0 -3.5326 1.6207 -4.3512 H 0 0 0 0 0 0 -4.4543 1.5951 -2.8519 H 0 0 0 0 0 0 -3.8773 3.1257 -3.5015 H 0 0 0 0 0 0 -1.5191 3.3752 -4.7960 H 0 0 0 0 0 0 2.1621 5.4353 -6.6765 H 0 0 0 0 0 0 4.4567 4.1149 -3.2856 H 0 0 0 0 0 0 6.6028 6.1291 -5.8454 H 0 0 0 0 0 0 8.7252 3.9022 -5.5691 H 0 0 0 0 0 0 9.9410 4.1944 -4.3382 H 0 0 0 0 0 0 7.4214 2.7024 -3.9955 H 0 0 0 0 0 0 8.6463 2.9877 -2.7713 H 0 0 0 0 0 0 10.0661 6.4462 -2.1236 H 0 0 0 0 0 0 9.1110 5.6091 -0.9136 H 0 0 0 0 0 0 9.9385 4.7061 -2.1543 H 0 0 0 0 0 0 6.5281 7.3770 -2.9181 H 0 0 0 0 0 0 7.2223 7.1143 -1.3367 H 0 0 0 0 0 0 8.1358 7.9694 -2.5676 H 0 0 0 0 0 0 5.8117 3.3317 -1.6891 H 0 0 0 0 0 0 7.1689 4.0007 -0.7961 H 0 0 0 0 0 0 5.8055 5.0314 -1.2168 H 0 0 0 0 0 0 1 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 34 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 35 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 28 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 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 1 0 0 0 19 24 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 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 M END > ZINC02782986 > 19_S_24_18_21_20 > 23_S_17_24_22_27 > 26.746 > 0.000110746 > 1 > 19_S_24_18_21_20 > 23_S_17_24_22_27 > 19_S_24_18_21_20 > 23_S_17_24_22_27 > ZINC02782986-687 $$$$ ZINC02784632 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 2.2910 0.2904 -0.1304 C 0 0 0 0 0 0 0.7882 0.5032 0.0849 C 0 0 0 0 0 0 0.4690 1.8879 0.6688 C 0 0 0 0 0 0 -1.0351 2.1086 0.8872 C 0 0 0 0 0 0 -1.3343 3.4554 1.4578 C 0 0 0 0 0 0 -1.5936 4.5205 0.6877 N 0 0 0 0 0 0 -1.6428 4.5804 -0.3148 H 0 0 0 0 0 0 -1.7684 5.5054 1.5742 C 0 0 0 0 0 0 -1.6223 5.0949 2.8361 N 0 0 0 0 0 0 -1.3290 3.7454 2.7594 N 0 0 0 0 0 0 -2.1406 7.1414 1.0524 S 0 0 0 0 0 0 -2.3700 7.9121 2.6944 C 0 0 0 0 0 0 -2.7374 9.3961 2.6629 C 0 0 0 0 0 0 -3.1032 9.9393 3.7018 O 0 0 0 0 0 0 -2.6356 10.0133 1.4724 N 0 0 0 0 0 0 -2.8977 11.3631 1.1121 C 0 0 0 0 0 0 -3.0426 12.4169 2.0454 C 0 0 0 0 0 0 -3.2875 13.7322 1.6039 C 0 0 0 0 0 0 -3.3869 14.0240 0.2230 C 0 0 0 0 0 0 -3.2324 12.9703 -0.7048 C 0 0 0 0 0 0 -2.9875 11.6550 -0.2647 C 0 0 0 0 0 0 -3.6467 15.4061 -0.2761 C 0 0 0 0 0 0 -3.7343 15.6920 -1.4717 O 0 0 0 0 0 0 -3.7749 16.3091 0.7150 O 0 0 0 0 0 0 -4.0264 17.6658 0.3936 C 0 0 0 0 0 0 -4.1302 18.4783 1.6872 C 0 0 0 0 0 0 2.7007 1.0250 -0.8243 H 0 0 0 0 0 0 2.8403 0.3735 0.8081 H 0 0 0 0 0 0 2.4890 -0.6999 -0.5419 H 0 0 0 0 0 0 0.4091 -0.2723 0.7522 H 0 0 0 0 0 0 0.2678 0.3735 -0.8650 H 0 0 0 0 0 0 0.9882 2.0112 1.6210 H 0 0 0 0 0 0 0.8568 2.6628 0.0064 H 0 0 0 0 0 0 -1.5791 1.9887 -0.0501 H 0 0 0 0 0 0 -1.4261 1.3542 1.5716 H 0 0 0 0 0 0 -3.1534 7.3774 3.2331 H 0 0 0 0 0 0 -1.4537 7.8025 3.2755 H 0 0 0 0 0 0 -2.3742 9.3923 0.7209 H 0 0 0 0 0 0 -2.9643 12.2459 3.1084 H 0 0 0 0 0 0 -3.3957 14.5120 2.3439 H 0 0 0 0 0 0 -3.3021 13.1692 -1.7653 H 0 0 0 0 0 0 -2.8747 10.8714 -0.9997 H 0 0 0 0 0 0 -3.2207 18.0539 -0.2315 H 0 0 0 0 0 0 -4.9529 17.7458 -0.1770 H 0 0 0 0 0 0 -4.9413 18.1109 2.3164 H 0 0 0 0 0 0 -3.2056 18.4198 2.2618 H 0 0 0 0 0 0 -4.3240 19.5288 1.4708 H 0 0 0 0 0 0 1 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 4 35 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 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 36 1 0 0 0 12 37 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 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 2 0 0 0 22 24 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 26 47 1 0 0 0 M END > ZINC02784632 > -23.8282 > 0.000107855 > 1 > ZINC02784632-688 $$$$ ZINC02788563 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 0.1263 0.1340 -5.1325 C 0 0 0 0 0 0 0.1064 -0.8059 -3.9260 C 0 0 0 0 0 0 0.0718 -0.0168 -2.7463 O 0 0 0 0 0 0 0.0481 -0.6693 -1.5303 C 0 0 0 0 0 0 0.0586 -2.0768 -1.3714 C 0 0 0 0 0 0 0.0340 -2.6541 -0.0831 C 0 0 0 0 0 0 -0.0037 -1.8199 1.0552 C 0 0 0 0 0 0 -0.0150 -0.4212 0.9059 C 0 0 0 0 0 0 0.0115 0.1436 -0.3813 C 0 0 0 0 0 0 0.0019 1.4944 -0.5439 O 0 0 0 0 0 0 0.0471 -4.1741 0.0796 C 0 0 1 0 0 0 -1.1979 -4.6744 0.8317 C 0 0 0 0 0 0 -1.1042 -5.1979 2.0727 C 0 0 0 0 0 0 0.0958 -5.3558 2.7585 N 0 0 0 0 0 0 1.2729 -5.1791 2.0384 C 0 0 0 0 0 0 1.3212 -4.6542 0.7953 C 0 0 0 0 0 0 2.6311 -4.5777 0.0954 C 0 0 0 0 0 0 3.7061 -4.8747 0.6218 O 0 0 0 0 0 0 2.5262 -4.1566 -1.1782 O 0 0 0 0 0 0 3.7004 -3.9886 -1.9522 C 0 0 0 0 0 0 0.1131 -5.7428 4.1640 C 0 0 0 0 0 0 0.0990 -4.5188 5.0908 C 0 0 0 0 0 0 -1.2002 -3.9479 5.0915 O 0 0 0 0 0 0 -1.2731 -2.7508 5.8459 C 0 0 0 0 0 0 -2.5279 -4.6187 0.1682 C 0 0 0 0 0 0 -3.5800 -4.9659 0.7097 O 0 0 0 0 0 0 -2.4681 -4.1597 -1.0955 O 0 0 0 0 0 0 -3.6665 -4.0047 -1.8342 C 0 0 0 0 0 0 0.1530 -0.4289 -6.0655 H 0 0 0 0 0 0 -0.7609 0.7674 -5.1484 H 0 0 0 0 0 0 1.0017 0.7832 -5.1072 H 0 0 0 0 0 0 0.9972 -1.4362 -3.9370 H 0 0 0 0 0 0 -0.7716 -1.4519 -3.9784 H 0 0 0 0 0 0 0.0864 -2.7356 -2.2249 H 0 0 0 0 0 0 -0.0264 -2.2530 2.0458 H 0 0 0 0 0 0 -0.0448 0.2180 1.7759 H 0 0 0 0 0 0 0.0204 1.6743 -1.4741 H 0 0 0 0 0 0 0.0352 -4.6497 -0.9022 H 0 0 0 0 0 0 -1.9727 -5.5539 2.6116 H 0 0 0 0 0 0 2.1622 -5.5306 2.5443 H 0 0 0 0 0 0 3.4404 -3.6356 -2.9499 H 0 0 0 0 0 0 4.3651 -3.2554 -1.4934 H 0 0 0 0 0 0 4.2385 -4.9321 -2.0522 H 0 0 0 0 0 0 -0.7316 -6.3949 4.3897 H 0 0 0 0 0 0 1.0102 -6.3321 4.3568 H 0 0 0 0 0 0 0.3532 -4.8256 6.1062 H 0 0 0 0 0 0 0.8488 -3.7925 4.7717 H 0 0 0 0 0 0 -1.0054 -2.9230 6.8892 H 0 0 0 0 0 0 -0.6128 -1.9855 5.4355 H 0 0 0 0 0 0 -2.2915 -2.3631 5.8194 H 0 0 0 0 0 0 -3.4432 -3.6159 -2.8274 H 0 0 0 0 0 0 -4.1795 -4.9606 -1.9479 H 0 0 0 0 0 0 -4.3399 -3.3050 -1.3374 H 0 0 0 0 0 0 1 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 11 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 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 15 16 2 0 0 0 15 40 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 41 1 0 0 0 20 42 1 0 0 0 20 43 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 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC02788563 > 10.0469 > 0.000107945 > 1 > 11_ANR_6_12_16_38 > 11_ANR_6_12_16_38 > ZINC02788563-689 $$$$ ZINC02792971 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.8281 -1.5085 0.2701 C 0 0 0 0 0 0 -3.8060 -0.2836 -0.6475 C 0 0 0 0 0 0 -2.4716 0.1774 -0.7643 O 0 0 0 0 0 0 -2.2171 1.3302 -1.4152 C 0 0 0 0 0 0 -3.0958 1.9897 -1.9737 O 0 0 0 0 0 0 -0.7746 1.7115 -1.3526 C 0 0 0 0 0 0 -0.2113 2.5314 -2.2771 C 0 0 0 0 0 0 1.1185 2.8846 -2.2328 O 0 0 0 0 0 0 1.9363 2.4283 -1.2303 C 0 0 0 0 0 0 1.4838 1.6201 -0.2481 C 0 0 0 0 0 0 0.0462 1.1405 -0.1912 C 0 0 1 0 0 0 0.0905 0.0605 -0.3365 H 0 0 0 0 0 0 -0.5511 1.4117 1.1572 C 0 0 0 0 0 0 -0.8475 0.6242 2.2343 C 0 0 0 0 0 0 -1.4051 1.4884 3.2165 C 0 0 0 0 0 0 -1.4052 2.7423 2.6723 C 0 0 0 0 0 0 -0.8844 2.7068 1.4146 O 0 0 0 0 0 0 -1.8567 4.0775 3.1640 C 0 0 0 0 0 0 -1.3163 4.2352 4.4687 O 0 0 0 0 0 0 -1.5900 5.3995 5.1515 C 0 0 0 0 0 0 -2.3817 6.4590 4.6443 C 0 0 0 0 0 0 -2.6094 7.6153 5.4165 C 0 0 0 0 0 0 -2.0506 7.7375 6.7121 C 0 0 0 0 0 0 -1.2645 6.6817 7.2109 C 0 0 0 0 0 0 -1.0368 5.5265 6.4397 C 0 0 0 0 0 0 -2.2221 8.8302 7.5330 O 0 0 0 0 0 0 -3.0062 9.9125 7.0534 C 0 0 0 0 0 0 2.3448 1.1467 0.7885 C 0 0 0 0 0 0 3.0731 0.7491 1.5972 N 0 0 0 0 0 0 3.2285 2.8990 -1.3641 N 0 0 0 0 0 0 -0.8873 3.1614 -3.4841 C 0 0 0 0 0 0 -4.8431 -1.8889 0.3844 H 0 0 0 0 0 0 -3.2119 -2.3122 -0.1333 H 0 0 0 0 0 0 -3.4502 -1.2590 1.2620 H 0 0 0 0 0 0 -4.4384 0.5036 -0.2338 H 0 0 0 0 0 0 -4.1973 -0.5371 -1.6338 H 0 0 0 0 0 0 -0.6838 -0.4413 2.3076 H 0 0 0 0 0 0 -1.7588 1.2332 4.2049 H 0 0 0 0 0 0 -1.4972 4.8649 2.4997 H 0 0 0 0 0 0 -2.9467 4.1119 3.1878 H 0 0 0 0 0 0 -2.8282 6.4130 3.6633 H 0 0 0 0 0 0 -3.2184 8.3968 4.9896 H 0 0 0 0 0 0 -0.8310 6.7603 8.1969 H 0 0 0 0 0 0 -0.4298 4.7278 6.8400 H 0 0 0 0 0 0 -2.5735 10.3496 6.1525 H 0 0 0 0 0 0 -4.0317 9.6019 6.8492 H 0 0 0 0 0 0 -3.0438 10.6934 7.8128 H 0 0 0 0 0 0 3.9533 2.7336 -0.6772 H 0 0 0 0 0 0 3.4663 3.5519 -2.0985 H 0 0 0 0 0 0 -0.1588 3.6700 -4.1160 H 0 0 0 0 0 0 -1.3860 2.4045 -4.0900 H 0 0 0 0 0 0 -1.6272 3.8965 -3.1662 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 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 28 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 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 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 26 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 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 29 3 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC02792971 > 11_R_13_6_10_12 > 28.6501 > 7.34404e-05 > 1 > 11_R_13_6_10_12 > 11_R_13_6_10_12 > ZINC02792971-690 $$$$ ZINC02794982 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 3.0760 2.6439 4.1081 C 0 0 0 0 0 0 2.0720 3.7313 3.7227 C 0 0 0 0 0 0 1.1949 3.1973 2.7437 O 0 0 0 0 0 0 0.1514 3.9774 2.2890 C 0 0 0 0 0 0 -0.0288 5.3363 2.6419 C 0 0 0 0 0 0 -1.1147 6.0756 2.1223 C 0 0 0 0 0 0 -2.0424 5.4418 1.2704 C 0 0 0 0 0 0 -1.8813 4.0840 0.9053 C 0 0 0 0 0 0 -0.7741 3.3672 1.4140 C 0 0 0 0 0 0 -0.6027 2.0480 1.0821 O 0 0 0 0 0 0 0.0205 1.8615 -0.1768 C 0 0 0 0 0 0 0.1972 0.3608 -0.4119 C 0 0 0 0 0 0 -2.7473 3.4058 0.0720 O 0 0 0 0 0 0 -3.9070 4.0773 -0.3957 C 0 0 0 0 0 0 -4.7107 3.0998 -1.2546 C 0 0 0 0 0 0 -1.3211 7.5126 2.4983 C 0 0 0 0 0 0 -2.4481 7.9976 2.5934 O 0 0 0 0 0 0 -0.2106 8.2438 2.6494 N 0 0 0 0 0 0 -0.2918 9.6066 2.9220 N 0 0 0 0 0 0 0.8109 10.4038 3.2047 C 0 0 0 0 0 0 2.0548 9.8853 3.2825 C 0 0 0 0 0 0 0.6215 11.8378 3.4423 C 0 0 0 0 0 0 0.9698 12.4302 4.6106 C 0 0 0 0 0 0 0.7898 13.8489 4.7930 C 0 0 0 0 0 0 0.2790 14.5826 3.7935 C 0 0 0 0 0 0 -0.0863 14.0233 2.5906 O 0 0 0 0 0 0 0.0460 12.6767 2.3355 C 0 0 0 0 0 0 -0.3041 12.2042 1.2539 O 0 0 0 0 0 0 0.0423 16.0759 3.8574 C 0 0 0 0 0 0 1.4641 11.7142 5.6323 O 0 0 0 0 0 0 2.5652 1.7703 4.5139 H 0 0 0 0 0 0 3.6519 2.3203 3.2409 H 0 0 0 0 0 0 3.7756 3.0047 4.8619 H 0 0 0 0 0 0 2.6042 4.5967 3.3255 H 0 0 0 0 0 0 1.5133 4.0448 4.6060 H 0 0 0 0 0 0 0.6548 5.8216 3.3202 H 0 0 0 0 0 0 -2.8752 6.0248 0.9059 H 0 0 0 0 0 0 0.9918 2.3589 -0.1919 H 0 0 0 0 0 0 -0.5845 2.2946 -0.9746 H 0 0 0 0 0 0 0.8126 -0.0844 0.3700 H 0 0 0 0 0 0 -0.7672 -0.1474 -0.4102 H 0 0 0 0 0 0 0.6781 0.1689 -1.3709 H 0 0 0 0 0 0 -4.5168 4.4162 0.4433 H 0 0 0 0 0 0 -3.6293 4.9471 -0.9930 H 0 0 0 0 0 0 -5.6159 3.5698 -1.6390 H 0 0 0 0 0 0 -4.1229 2.7545 -2.1052 H 0 0 0 0 0 0 -5.0058 2.2252 -0.6746 H 0 0 0 0 0 0 0.7090 7.8748 2.4682 H 0 0 0 0 0 0 -1.2149 10.0126 2.7831 H 0 0 0 0 0 0 2.9049 10.5183 3.5000 H 0 0 0 0 0 0 2.2673 8.8384 3.1301 H 0 0 0 0 0 0 1.0660 14.3169 5.7275 H 0 0 0 0 0 0 0.9756 16.6010 4.0618 H 0 0 0 0 0 0 -0.3586 16.4464 2.9133 H 0 0 0 0 0 0 -0.6697 16.3143 4.6479 H 0 0 0 0 0 0 1.4568 10.8053 5.3650 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 16 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 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 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC02794982 > 39.651 > 6.77434e-05 > 1 > ZINC02794982-691 $$$$ ZINC02805112 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.8649 0.5771 -1.3987 C 0 0 0 0 0 0 -3.3547 0.6002 -1.1578 C 0 0 0 0 0 0 -2.9878 1.9136 -0.7647 O 0 0 0 0 0 0 -1.6637 2.1748 -0.4775 C 0 0 0 0 0 0 -0.6335 1.2064 -0.5760 C 0 0 0 0 0 0 0.6975 1.5438 -0.2721 C 0 0 0 0 0 0 1.0190 2.8523 0.1339 C 0 0 0 0 0 0 -0.0005 3.8198 0.2388 C 0 0 0 0 0 0 -1.3451 3.4899 -0.0659 C 0 0 0 0 0 0 -2.3878 4.3905 0.0091 O 0 0 0 0 0 0 -2.1249 5.7046 0.4761 C 0 0 0 0 0 0 -3.4452 6.4762 0.5018 C 0 0 0 0 0 0 2.4615 3.2207 0.4404 C 0 0 0 0 0 0 3.2384 3.4457 -0.7681 N 0 0 0 0 0 0 2.8135 3.8273 -2.0260 C 0 0 0 0 0 0 3.9231 3.9421 -2.8146 C 0 0 0 0 0 0 4.9960 3.6116 -1.9383 C 0 0 0 0 0 0 4.5817 3.3286 -0.7145 N 0 0 0 0 0 0 3.9600 4.3049 -4.1757 N 0 0 0 0 0 0 5.3582 4.5306 -5.1426 S 0 0 0 0 0 0 6.0992 3.2619 -5.1048 O 0 0 0 0 0 0 4.8920 5.1518 -6.3891 O 0 0 0 0 0 0 6.3440 5.7692 -4.2522 C 0 0 0 0 0 0 7.6102 5.6176 -3.7623 C 0 0 0 0 0 0 7.8925 6.8316 -3.1672 N 0 0 0 0 0 0 8.7600 7.0646 -2.7006 H 0 0 0 0 0 0 6.8847 7.7300 -3.2638 N 0 0 0 0 0 0 5.9328 7.0933 -3.9368 C 0 0 0 0 0 0 4.6417 7.7923 -4.2442 C 0 0 0 0 0 0 8.5840 4.4852 -3.7878 C 0 0 0 0 0 0 -5.1447 1.2825 -2.1813 H 0 0 0 0 0 0 -5.1980 -0.4147 -1.7042 H 0 0 0 0 0 0 -5.4070 0.8506 -0.4932 H 0 0 0 0 0 0 -2.8333 0.3165 -2.0733 H 0 0 0 0 0 0 -3.0969 -0.1176 -0.3776 H 0 0 0 0 0 0 -0.8384 0.1936 -0.8857 H 0 0 0 0 0 0 1.4728 0.7951 -0.3576 H 0 0 0 0 0 0 0.2708 4.8161 0.5513 H 0 0 0 0 0 0 -1.6981 5.6749 1.4799 H 0 0 0 0 0 0 -1.4186 6.2096 -0.1845 H 0 0 0 0 0 0 -3.2964 7.4965 0.8551 H 0 0 0 0 0 0 -3.8867 6.5251 -0.4938 H 0 0 0 0 0 0 -4.1649 5.9926 1.1625 H 0 0 0 0 0 0 2.5069 4.1212 1.0540 H 0 0 0 0 0 0 2.9259 2.4191 1.0171 H 0 0 0 0 0 0 1.7670 3.9805 -2.2469 H 0 0 0 0 0 0 6.0542 3.5718 -2.1491 H 0 0 0 0 0 0 3.0994 4.4068 -4.6881 H 0 0 0 0 0 0 3.8187 7.3517 -3.6825 H 0 0 0 0 0 0 4.6900 8.8514 -3.9898 H 0 0 0 0 0 0 4.4022 7.7182 -5.3049 H 0 0 0 0 0 0 8.7585 4.1523 -4.8114 H 0 0 0 0 0 0 9.5449 4.7724 -3.3611 H 0 0 0 0 0 0 8.2056 3.6336 -3.2226 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 13 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 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 12 43 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 19 20 1 0 0 0 19 48 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 2 0 0 0 24 25 1 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 27 28 2 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 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC02805112 > -0.54107 > 7.04593e-05 > 1 > ZINC02805112-692 $$$$ ZINC02805367 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.6033 8.1700 5.3740 C 0 0 0 0 0 0 -2.5938 7.9968 6.8987 C 0 0 0 0 0 0 -1.2448 7.9131 7.4234 N 0 0 0 0 0 0 -0.5919 8.7822 8.2707 C 0 0 0 0 0 0 0.6568 8.2734 8.4897 C 0 0 0 0 0 0 0.6826 7.0752 7.7235 C 0 0 0 0 0 0 -0.4689 6.8598 7.0962 N 0 0 0 0 0 0 1.8026 6.0773 7.5837 C 0 0 1 0 0 0 2.7572 6.5900 7.7183 H 0 0 0 0 0 0 1.6752 4.9682 8.6387 C 0 0 0 0 0 0 1.7521 5.5083 6.2486 N 0 0 0 0 0 0 2.7806 5.0113 5.5595 C 0 0 0 0 0 0 3.9250 4.9577 6.0067 O 0 0 0 0 0 0 2.4716 4.5857 4.1522 C 0 0 0 0 0 0 3.4749 4.6610 3.1619 C 0 0 0 0 0 0 3.2099 4.2520 1.8404 C 0 0 0 0 0 0 1.9379 3.7491 1.4961 C 0 0 0 0 0 0 0.9336 3.6652 2.4829 C 0 0 0 0 0 0 1.1994 4.0737 3.8042 C 0 0 0 0 0 0 1.6501 3.2946 0.0736 C 0 0 0 0 0 0 1.1935 1.9121 0.0312 N 0 0 0 0 0 0 1.8751 0.7502 0.3665 C 0 0 0 0 0 0 0.9759 -0.2632 0.1626 C 0 0 0 0 0 0 -0.2197 0.3495 -0.3100 C 0 0 0 0 0 0 -0.0712 1.6634 -0.3874 N 0 0 0 0 0 0 -1.5371 -0.2595 -0.6991 C 0 0 0 0 0 0 1.1910 -1.7029 0.3915 N 0 3 0 0 0 0 2.2505 -2.0597 0.8947 O 0 0 0 0 0 0 0.2984 -2.4788 0.0686 O 0 5 0 0 0 0 3.2936 0.7524 0.8517 C 0 0 0 0 0 0 -2.1298 7.3210 4.8797 H 0 0 0 0 0 0 -3.6225 8.2477 4.9964 H 0 0 0 0 0 0 -2.0647 9.0702 5.0775 H 0 0 0 0 0 0 -3.1298 7.0899 7.1813 H 0 0 0 0 0 0 -3.1066 8.8319 7.3768 H 0 0 0 0 0 0 -1.0650 9.6797 8.6421 H 0 0 0 0 0 0 1.4392 8.6931 9.1038 H 0 0 0 0 0 0 1.7079 5.3853 9.6453 H 0 0 0 0 0 0 0.7327 4.4296 8.5341 H 0 0 0 0 0 0 2.4882 4.2466 8.5537 H 0 0 0 0 0 0 0.8549 5.6083 5.7946 H 0 0 0 0 0 0 4.4552 5.0374 3.4206 H 0 0 0 0 0 0 3.9913 4.3232 1.0978 H 0 0 0 0 0 0 -0.0423 3.2753 2.2266 H 0 0 0 0 0 0 0.4192 3.9811 4.5463 H 0 0 0 0 0 0 2.5364 3.3883 -0.5543 H 0 0 0 0 0 0 0.8878 3.9447 -0.3589 H 0 0 0 0 0 0 -1.4171 -0.9447 -1.5382 H 0 0 0 0 0 0 -1.9673 -0.8208 0.1302 H 0 0 0 0 0 0 -2.2609 0.5008 -0.9941 H 0 0 0 0 0 0 3.8451 -0.1039 0.4648 H 0 0 0 0 0 0 3.8304 1.6452 0.5348 H 0 0 0 0 0 0 3.3251 0.7116 1.9407 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 7 1 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 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 11 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 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 42 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 30 1 0 0 0 23 24 1 0 0 0 23 27 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02805367 > 8_R_11_6_10_9 > -21.9937 > 5.94775e-05 > 1 > 8_R_11_6_10_9 > 8_R_11_6_10_9 > ZINC02805367-693 $$$$ ZINC02805896 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 5.5751 7.4405 1.4282 C 0 0 0 0 0 0 4.4523 8.4140 1.1055 C 0 0 0 0 0 0 4.6294 9.7826 1.3922 C 0 0 0 0 0 0 3.6100 10.7081 1.1033 C 0 0 0 0 0 0 2.3986 10.2825 0.5146 C 0 0 0 0 0 0 2.2252 8.9090 0.2294 C 0 0 0 0 0 0 3.2370 7.9657 0.5334 C 0 0 0 0 0 0 3.1126 6.5784 0.2417 N 0 0 0 0 0 0 1.9962 5.8246 0.1407 C 0 0 0 0 0 0 0.8673 6.2888 0.2995 O 0 0 0 0 0 0 2.2549 4.4134 -0.1549 C 0 0 0 0 0 0 1.2153 3.5628 -0.3204 C 0 0 0 0 0 0 1.2469 2.1230 -0.6464 C 0 0 0 0 0 0 0.1965 1.3152 -0.1644 C 0 0 0 0 0 0 0.1732 -0.0792 -0.4084 C 0 0 0 0 0 0 1.2288 -0.6610 -1.1434 C 0 0 0 0 0 0 2.2973 0.1248 -1.6287 C 0 0 0 0 0 0 2.2919 1.5185 -1.3806 C 0 0 0 0 0 0 3.2910 -0.5219 -2.3351 O 0 0 0 0 0 0 4.4821 0.1922 -2.6323 C 0 0 0 0 0 0 1.2234 -2.0130 -1.3680 O 0 0 0 0 0 0 0.6486 -2.3668 -2.6138 C 0 0 0 0 0 0 -0.8299 -0.9202 0.0288 O 0 0 0 0 0 0 -1.8853 -0.3713 0.8031 C 0 0 0 0 0 0 3.6180 4.0004 -0.2342 C 0 0 0 0 0 0 4.7467 3.7486 -0.2953 N 0 0 0 0 0 0 1.3357 11.2575 0.1963 N 0 3 0 0 0 0 1.5144 12.4300 0.5115 O 0 0 0 0 0 0 0.3269 10.8548 -0.3735 O 0 5 0 0 0 0 5.9465 6.9653 0.5196 H 0 0 0 0 0 0 6.4157 7.9458 1.9050 H 0 0 0 0 0 0 5.2269 6.6645 2.1109 H 0 0 0 0 0 0 5.5500 10.1342 1.8361 H 0 0 0 0 0 0 3.7632 11.7540 1.3294 H 0 0 0 0 0 0 1.3016 8.5972 -0.2354 H 0 0 0 0 0 0 3.9951 6.0929 0.1755 H 0 0 0 0 0 0 0.2163 3.9682 -0.2251 H 0 0 0 0 0 0 -0.5917 1.7880 0.4010 H 0 0 0 0 0 0 3.0821 2.1302 -1.7808 H 0 0 0 0 0 0 4.2978 0.9903 -3.3523 H 0 0 0 0 0 0 4.9341 0.6130 -1.7327 H 0 0 0 0 0 0 5.2073 -0.4894 -3.0766 H 0 0 0 0 0 0 1.2073 -1.9377 -3.4466 H 0 0 0 0 0 0 0.6593 -3.4507 -2.7258 H 0 0 0 0 0 0 -0.3878 -2.0324 -2.6783 H 0 0 0 0 0 0 -2.5780 -1.1662 1.0794 H 0 0 0 0 0 0 -1.5127 0.0758 1.7256 H 0 0 0 0 0 0 -2.4477 0.3740 0.2392 H 0 0 0 0 0 0 1 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 27 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 2 0 0 0 11 25 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 23 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 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 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02805896 > 32.1823 > 0.000131848 > 1 > ZINC02805896-694 $$$$ ZINC02818115 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 9.2049 -1.6330 4.7361 C 0 0 0 0 0 0 8.0451 -0.8208 4.1497 C 0 0 0 0 0 0 7.0079 -0.5665 5.1362 N 0 0 0 0 0 0 5.8384 0.1276 4.9464 C 0 0 0 0 0 0 5.0775 0.2134 6.0144 N 0 0 0 0 0 0 3.9624 0.8929 5.7834 C 0 0 0 0 0 0 3.5860 1.4538 4.6452 N 0 0 0 0 0 0 4.4640 1.2653 3.6767 C 0 0 0 0 0 0 5.6208 0.6180 3.7413 N 0 0 0 0 0 0 4.1005 1.8341 2.5046 O 0 0 0 0 0 0 4.9966 1.7626 1.3976 C 0 0 0 0 0 0 4.3328 2.4644 0.2122 C 0 0 0 0 0 0 3.8841 3.7948 0.6205 N 0 0 1 0 0 0 2.3263 4.3128 0.1368 S 0 0 0 0 0 0 2.2174 4.0208 -1.3003 O 0 0 0 0 0 0 2.1655 5.6842 0.6383 O 0 0 0 0 0 0 1.2303 3.2074 1.0551 C 0 0 0 0 0 0 0.5289 2.2305 0.3172 C 0 0 0 0 0 0 -0.3184 1.3121 0.9694 C 0 0 0 0 0 0 -0.4606 1.3720 2.3692 C 0 0 0 0 0 0 0.2337 2.3471 3.1098 C 0 0 0 0 0 0 1.0839 3.2729 2.4665 C 0 0 0 0 0 0 1.8052 4.3066 3.3158 C 0 0 0 0 0 0 -1.0662 0.2635 0.1719 C 0 0 0 0 0 0 3.0896 1.0343 6.8614 N 0 0 0 0 0 0 3.4012 0.5035 8.1866 C 0 0 0 0 0 0 1.7955 1.6988 6.7316 C 0 0 0 0 0 0 9.6804 -1.1078 5.5651 H 0 0 0 0 0 0 8.8682 -2.6053 5.0974 H 0 0 0 0 0 0 9.9695 -1.8113 3.9793 H 0 0 0 0 0 0 7.6038 -1.3501 3.3038 H 0 0 0 0 0 0 8.4088 0.1342 3.7676 H 0 0 0 0 0 0 7.1291 -0.9194 6.0717 H 0 0 0 0 0 0 5.2162 0.7256 1.1373 H 0 0 0 0 0 0 5.9397 2.2543 1.6438 H 0 0 0 0 0 0 3.4827 1.8757 -0.1355 H 0 0 0 0 0 0 5.0186 2.5554 -0.6308 H 0 0 0 0 0 0 3.9914 3.9470 1.6209 H 0 0 0 0 0 0 0.6490 2.1896 -0.7557 H 0 0 0 0 0 0 -1.1041 0.6713 2.8823 H 0 0 0 0 0 0 0.1105 2.3786 4.1823 H 0 0 0 0 0 0 2.8776 4.2954 3.1307 H 0 0 0 0 0 0 1.4246 5.3065 3.1058 H 0 0 0 0 0 0 1.6616 4.1138 4.3789 H 0 0 0 0 0 0 -0.4938 -0.6638 0.1382 H 0 0 0 0 0 0 -2.0366 0.0524 0.6222 H 0 0 0 0 0 0 -1.2379 0.5984 -0.8517 H 0 0 0 0 0 0 4.3590 0.8956 8.5310 H 0 0 0 0 0 0 2.6494 0.7582 8.9330 H 0 0 0 0 0 0 3.4816 -0.5833 8.1430 H 0 0 0 0 0 0 1.2008 1.2030 5.9639 H 0 0 0 0 0 0 1.2205 1.6922 7.6570 H 0 0 0 0 0 0 1.9378 2.7367 6.4295 H 0 0 0 0 0 0 1 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 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 25 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 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 14 1 0 0 0 13 38 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 39 1 0 0 0 19 20 1 0 0 0 19 24 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 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC02818115 > -221.278 > 7.34551e-05 > 1 > 13_S_14_12_38 > 13_S_14_12_38 > ZINC02818115-695 $$$$ ZINC02819199 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 5.5023 1.2864 0.5010 C 0 0 0 0 0 0 4.1332 1.9020 0.1919 C 0 0 0 0 0 0 2.9719 1.0335 0.6997 C 0 0 0 0 0 0 1.5933 1.6487 0.3942 C 0 0 0 0 0 0 0.4254 0.7642 0.8430 C 0 0 0 0 0 0 0.5676 0.0023 1.7966 O 0 0 0 0 0 0 -0.7114 0.9065 0.1430 N 0 0 0 0 0 0 -1.9671 0.2584 0.2854 C 0 0 0 0 0 0 -2.1881 -0.8798 1.0952 C 0 0 0 0 0 0 -3.4653 -1.4633 1.1687 C 0 0 0 0 0 0 -4.5399 -0.9241 0.4262 C 0 0 0 0 0 0 -4.3165 0.2130 -0.3788 C 0 0 0 0 0 0 -3.0316 0.8060 -0.4641 C 0 0 0 0 0 0 -2.7420 1.9089 -1.2453 O 0 0 0 0 0 0 -3.7817 2.4708 -2.0330 C 0 0 0 0 0 0 -5.8611 -1.4475 0.4766 N 0 0 0 0 0 0 -6.2701 -2.6784 0.8269 C 0 0 0 0 0 0 -5.5265 -3.6265 1.0669 O 0 0 0 0 0 0 -7.7582 -2.8723 0.7963 C 0 0 0 0 0 0 -8.6377 -1.8550 1.2259 C 0 0 0 0 0 0 -10.0285 -2.0657 1.2013 C 0 0 0 0 0 0 -10.5645 -3.2952 0.7607 C 0 0 0 0 0 0 -9.6875 -4.3406 0.3524 C 0 0 0 0 0 0 -8.2935 -4.1078 0.3752 C 0 0 0 0 0 0 -10.1742 -5.6610 -0.1023 N 0 3 0 0 0 0 -9.5647 -6.2045 -1.0178 O 0 0 0 0 0 0 -11.1423 -6.1609 0.4611 O 0 5 0 0 0 0 -12.0778 -3.4479 0.7318 C 0 0 0 0 0 0 5.6451 1.1604 1.5748 H 0 0 0 0 0 0 5.6105 0.3076 0.0325 H 0 0 0 0 0 0 6.3080 1.9216 0.1319 H 0 0 0 0 0 0 4.0409 2.0480 -0.8851 H 0 0 0 0 0 0 4.0754 2.8930 0.6443 H 0 0 0 0 0 0 3.0739 0.8866 1.7765 H 0 0 0 0 0 0 3.0338 0.0404 0.2515 H 0 0 0 0 0 0 1.5103 1.8357 -0.6769 H 0 0 0 0 0 0 1.4990 2.6132 0.8939 H 0 0 0 0 0 0 -0.7070 1.6141 -0.5756 H 0 0 0 0 0 0 -1.3939 -1.3309 1.6699 H 0 0 0 0 0 0 -3.5956 -2.3239 1.8087 H 0 0 0 0 0 0 -5.1458 0.6169 -0.9375 H 0 0 0 0 0 0 -4.1716 1.7497 -2.7529 H 0 0 0 0 0 0 -4.5979 2.8406 -1.4110 H 0 0 0 0 0 0 -3.3889 3.3173 -2.5962 H 0 0 0 0 0 0 -6.5989 -0.8363 0.1693 H 0 0 0 0 0 0 -8.2564 -0.9118 1.5911 H 0 0 0 0 0 0 -10.6865 -1.2733 1.5296 H 0 0 0 0 0 0 -7.6219 -4.8986 0.0681 H 0 0 0 0 0 0 -12.4101 -4.0975 1.5425 H 0 0 0 0 0 0 -12.5796 -2.4869 0.8474 H 0 0 0 0 0 0 -12.4087 -3.8782 -0.2140 H 0 0 0 0 0 0 1 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 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 16 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 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 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 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC02819199 > 19.101 > 7.75996e-05 > 1 > ZINC02819199-696 $$$$ ZINC02855394 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.5807 0.9203 -2.5209 C 0 0 0 0 0 0 0.1088 0.5148 -2.6997 C 0 0 0 0 0 0 -0.0932 -0.9881 -2.9078 C 0 0 0 0 0 0 0.6814 -1.6371 -3.8923 C 0 0 0 0 0 0 0.5507 -3.0170 -4.1129 C 0 0 0 0 0 0 -0.3805 -3.7599 -3.3704 C 0 0 0 0 0 0 -1.1990 -3.1334 -2.4048 C 0 0 0 0 0 0 -1.0342 -1.7423 -2.1521 C 0 0 0 0 0 0 -1.7733 -1.1273 -1.2106 N 0 0 0 0 0 0 -1.5152 -1.1550 0.4945 S 0 0 0 0 0 0 -2.1274 -2.3965 0.9885 O 0 0 0 0 0 0 -1.9786 0.1624 0.9531 O 0 0 0 0 0 0 0.2663 -1.2523 0.6655 C 0 0 0 0 0 0 0.9146 -2.4874 0.4881 C 0 0 0 0 0 0 2.3169 -2.5635 0.5951 C 0 0 0 0 0 0 3.0781 -1.4021 0.8864 C 0 0 0 0 0 0 2.4114 -0.1690 1.0734 C 0 0 0 0 0 0 1.0067 -0.0936 0.9618 C 0 0 0 0 0 0 3.2118 1.0810 1.3855 C 0 0 0 0 0 0 4.4500 -1.3954 0.9986 O 0 0 0 0 0 0 5.1430 -2.6223 0.8082 C 0 0 0 0 0 0 6.6501 -2.4041 0.9537 C 0 0 0 0 0 0 7.1434 -1.2951 1.1668 O 0 0 0 0 0 0 7.3431 -3.5436 0.8194 O 0 0 0 0 0 0 8.7550 -3.5041 0.9306 C 0 0 0 0 0 0 -2.2461 -3.9632 -1.6564 C 0 0 0 0 0 0 -2.9264 -5.0604 -2.4920 C 0 0 0 0 0 0 2.0456 0.3693 -1.7040 H 0 0 0 0 0 0 2.1694 0.7386 -3.4193 H 0 0 0 0 0 0 1.6629 1.9830 -2.2923 H 0 0 0 0 0 0 -0.3107 1.0348 -3.5616 H 0 0 0 0 0 0 -0.4425 0.8800 -1.8347 H 0 0 0 0 0 0 1.3908 -1.0813 -4.4866 H 0 0 0 0 0 0 1.1587 -3.5053 -4.8609 H 0 0 0 0 0 0 -0.4650 -4.8174 -3.5661 H 0 0 0 0 0 0 -2.0756 -0.2064 -1.4785 H 0 0 0 0 0 0 0.3285 -3.3655 0.2595 H 0 0 0 0 0 0 2.7819 -3.5255 0.4452 H 0 0 0 0 0 0 0.4893 0.8449 1.0972 H 0 0 0 0 0 0 3.7892 0.9394 2.2996 H 0 0 0 0 0 0 3.9088 1.2929 0.5742 H 0 0 0 0 0 0 2.5684 1.9506 1.5199 H 0 0 0 0 0 0 4.8191 -3.3564 1.5465 H 0 0 0 0 0 0 4.9404 -3.0196 -0.1867 H 0 0 0 0 0 0 9.1869 -2.8538 0.1687 H 0 0 0 0 0 0 9.0574 -3.1369 1.9123 H 0 0 0 0 0 0 9.1673 -4.5043 0.7989 H 0 0 0 0 0 0 -1.7757 -4.4053 -0.7780 H 0 0 0 0 0 0 -3.0376 -3.3129 -1.2845 H 0 0 0 0 0 0 -2.2338 -5.8487 -2.7838 H 0 0 0 0 0 0 -3.7224 -5.5344 -1.9173 H 0 0 0 0 0 0 -3.3752 -4.6448 -3.3947 H 0 0 0 0 0 0 1 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 26 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 2 0 0 0 10 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 20 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 19 42 1 0 0 0 20 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 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 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC02855394 > -10.9361 > 8.68478e-05 > 1 > ZINC02855394-697 $$$$ ZINC02859715 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 6.2318 4.2332 1.3189 C 0 0 0 0 0 0 5.3913 3.2227 0.5652 C 0 0 0 0 0 0 5.9134 2.5723 -0.5672 C 0 0 0 0 0 0 5.1269 1.6379 -1.2629 C 0 0 0 0 0 0 3.8121 1.3411 -0.8405 C 0 0 0 0 0 0 3.2768 1.9940 0.2997 C 0 0 0 0 0 0 4.0803 2.9354 0.9934 C 0 0 0 0 0 0 1.9891 1.6789 0.6802 O 0 0 0 0 0 0 1.4395 2.3107 1.8367 C 0 0 0 0 0 0 0.0166 1.7975 2.0686 C 0 0 0 0 0 0 -0.6650 2.2826 2.9693 O 0 0 0 0 0 0 -0.3981 0.8322 1.2308 N 0 0 0 0 0 0 -1.6441 0.1556 1.1667 C 0 0 0 0 0 0 -1.9644 -0.4974 -0.0442 C 0 0 0 0 0 0 -3.1790 -1.1994 -0.1768 C 0 0 0 0 0 0 -4.0736 -1.2568 0.9084 C 0 0 0 0 0 0 -3.7580 -0.6285 2.1272 C 0 0 0 0 0 0 -2.5449 0.0764 2.2580 C 0 0 0 0 0 0 -5.6248 -2.1397 0.7384 S 0 0 0 0 0 0 -5.5101 -3.0715 -0.3930 O 0 0 0 0 0 0 -6.0427 -2.6101 2.0668 O 0 0 0 0 0 0 -6.7267 -0.8931 0.2652 N 0 0 0 0 0 0 -6.6264 -0.3640 -1.0994 C 0 0 0 0 0 0 -7.1522 0.0777 1.2802 C 0 0 0 0 0 0 2.9934 0.3171 -1.6273 C 0 0 0 0 0 0 2.7462 0.7823 -3.0710 C 0 0 0 0 0 0 3.6421 -1.0754 -1.5851 C 0 0 0 0 0 0 5.9783 5.2450 1.0015 H 0 0 0 0 0 0 6.0596 4.1558 2.3928 H 0 0 0 0 0 0 7.2952 4.0736 1.1379 H 0 0 0 0 0 0 6.9164 2.7855 -0.9083 H 0 0 0 0 0 0 5.5418 1.1459 -2.1300 H 0 0 0 0 0 0 3.7118 3.4561 1.8636 H 0 0 0 0 0 0 1.4013 3.3929 1.7045 H 0 0 0 0 0 0 2.0371 2.0868 2.7216 H 0 0 0 0 0 0 0.2854 0.6153 0.5189 H 0 0 0 0 0 0 -1.2854 -0.4611 -0.8840 H 0 0 0 0 0 0 -3.4309 -1.6971 -1.1021 H 0 0 0 0 0 0 -4.4478 -0.6948 2.9561 H 0 0 0 0 0 0 -2.3220 0.5398 3.2079 H 0 0 0 0 0 0 -6.5392 -1.1819 -1.8161 H 0 0 0 0 0 0 -7.5152 0.2116 -1.3585 H 0 0 0 0 0 0 -5.7493 0.2760 -1.1977 H 0 0 0 0 0 0 -7.4124 -0.4341 2.2079 H 0 0 0 0 0 0 -6.3522 0.7878 1.4907 H 0 0 0 0 0 0 -8.0327 0.6269 0.9460 H 0 0 0 0 0 0 2.0127 0.2131 -1.1658 H 0 0 0 0 0 0 3.6765 0.8840 -3.6299 H 0 0 0 0 0 0 2.1146 0.0754 -3.6095 H 0 0 0 0 0 0 2.2438 1.7501 -3.0861 H 0 0 0 0 0 0 3.7691 -1.4131 -0.5559 H 0 0 0 0 0 0 3.0252 -1.8129 -2.0990 H 0 0 0 0 0 0 4.6241 -1.0808 -2.0583 H 0 0 0 0 0 0 1 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 25 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 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 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 21 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 44 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 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC02859715 > -3.01595 > 7.33356e-05 > 1 > ZINC02859715-698 $$$$ ZINC02861324 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.2003 -1.5032 -7.5728 C 0 0 0 0 0 0 0.3574 -0.9126 -6.4254 C 0 0 0 0 0 0 -1.1267 -1.2068 -6.7340 C 0 0 0 0 0 0 0.5346 0.6184 -6.3948 C 0 0 0 0 0 0 0.8221 -1.5104 -5.0847 C 0 0 0 0 0 0 2.1629 -1.3207 -4.6679 C 0 0 0 0 0 0 2.6247 -1.8487 -3.4464 C 0 0 0 0 0 0 1.7437 -2.5750 -2.6260 C 0 0 0 0 0 0 0.4103 -2.7802 -3.0205 C 0 0 0 0 0 0 -0.0480 -2.2506 -4.2434 C 0 0 0 0 0 0 2.3064 -3.2233 -1.0534 S 0 0 0 0 0 0 3.7584 -3.0338 -0.9193 O 0 0 0 0 0 0 1.6737 -4.5274 -0.8114 O 0 0 0 0 0 0 1.5784 -2.1694 0.0998 N 0 0 0 0 0 0 1.5213 -0.8263 0.1046 C 0 0 0 0 0 0 0.4124 -0.1897 0.6987 C 0 0 0 0 0 0 0.3185 1.2158 0.7058 C 0 0 0 0 0 0 1.3294 2.0056 0.1177 C 0 0 0 0 0 0 2.4564 1.3666 -0.4489 C 0 0 0 0 0 0 2.5496 -0.0387 -0.4565 C 0 0 0 0 0 0 1.2192 3.5029 0.1470 C 0 0 0 0 0 0 0.6429 4.0832 1.0645 O 0 0 0 0 0 0 1.7375 4.1368 -0.9089 N 0 0 0 0 0 0 1.8288 5.5828 -1.0527 C 0 0 0 0 0 0 3.1989 6.0648 -0.5668 C 0 0 0 0 0 0 4.1956 5.3929 -1.3235 O 0 0 0 0 0 0 5.5090 5.7398 -0.9184 C 0 0 0 0 0 0 1.1103 -2.5897 -7.6069 H 0 0 0 0 0 0 0.8808 -1.1180 -8.5417 H 0 0 0 0 0 0 2.2595 -1.2679 -7.4705 H 0 0 0 0 0 0 -1.7879 -0.7888 -5.9739 H 0 0 0 0 0 0 -1.4264 -0.7714 -7.6879 H 0 0 0 0 0 0 -1.3203 -2.2781 -6.8011 H 0 0 0 0 0 0 1.5760 0.9106 -6.2611 H 0 0 0 0 0 0 0.1917 1.0778 -7.3225 H 0 0 0 0 0 0 -0.0362 1.0633 -5.5788 H 0 0 0 0 0 0 2.8530 -0.7650 -5.2852 H 0 0 0 0 0 0 3.6479 -1.6996 -3.1337 H 0 0 0 0 0 0 -0.2525 -3.3427 -2.3793 H 0 0 0 0 0 0 -1.0780 -2.4291 -4.5105 H 0 0 0 0 0 0 0.9195 -2.6484 0.6903 H 0 0 0 0 0 0 -0.3801 -0.7691 1.1496 H 0 0 0 0 0 0 -0.5356 1.6941 1.1652 H 0 0 0 0 0 0 3.2669 1.9462 -0.8666 H 0 0 0 0 0 0 3.4282 -0.5011 -0.8821 H 0 0 0 0 0 0 2.2012 3.5794 -1.6079 H 0 0 0 0 0 0 1.6947 5.8388 -2.1038 H 0 0 0 0 0 0 1.0309 6.0868 -0.5038 H 0 0 0 0 0 0 3.2856 7.1443 -0.6997 H 0 0 0 0 0 0 3.3179 5.8536 0.4977 H 0 0 0 0 0 0 5.6915 6.8084 -1.0401 H 0 0 0 0 0 0 5.6847 5.4712 0.1243 H 0 0 0 0 0 0 6.2351 5.2036 -1.5293 H 0 0 0 0 0 0 1 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 5 1 0 0 0 3 31 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 4 34 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 11 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 2 0 0 0 11 14 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 21 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC02861324 > -26.6427 > 9.3148e-05 > 1 > ZINC02861324-699 $$$$ ZINC02862344 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 4.8399 -12.5105 -2.2950 C 0 0 0 0 0 0 3.4818 -11.8518 -2.0273 C 0 0 0 0 0 0 3.6148 -10.5119 -1.2876 C 0 0 0 0 0 0 2.2580 -9.8457 -1.0159 C 0 0 0 0 0 0 2.3984 -8.5464 -0.2940 C 0 0 0 0 0 0 2.5091 -7.3761 -0.9362 N 0 0 0 0 0 0 2.5018 -7.1927 -1.9248 H 0 0 0 0 0 0 2.6532 -6.4925 0.0566 C 0 0 0 0 0 0 2.6308 -7.0654 1.2621 N 0 0 0 0 0 0 2.4745 -8.4200 1.0312 N 0 0 0 0 0 0 2.8308 -4.7752 -0.2787 S 0 0 0 0 0 0 3.6553 -4.2227 1.2643 C 0 0 1 0 0 0 3.1422 -4.6838 2.1087 H 0 0 0 0 0 0 5.1295 -4.6697 1.2850 C 0 0 0 0 0 0 3.5314 -2.7103 1.5189 C 0 0 0 0 0 0 4.1899 -2.1950 2.4199 O 0 0 0 0 0 0 2.6755 -2.0396 0.7279 N 0 0 0 0 0 0 2.3257 -0.6619 0.7054 C 0 0 0 0 0 0 3.0481 0.3507 1.3801 C 0 0 0 0 0 0 2.6389 1.6958 1.2926 C 0 0 0 0 0 0 1.5076 2.0608 0.5296 C 0 0 0 0 0 0 0.7923 1.0470 -0.1504 C 0 0 0 0 0 0 1.2010 -0.2983 -0.0642 C 0 0 0 0 0 0 1.1034 3.4957 0.4616 C 0 0 0 0 0 0 1.7099 4.4028 1.0339 O 0 0 0 0 0 0 0.0050 3.6980 -0.2924 O 0 0 0 0 0 0 -0.4995 5.0130 -0.4472 C 0 0 0 0 0 0 -1.7428 4.9736 -1.3400 C 0 0 0 0 0 0 4.7162 -13.4597 -2.8174 H 0 0 0 0 0 0 5.4755 -11.8739 -2.9114 H 0 0 0 0 0 0 5.3712 -12.7130 -1.3642 H 0 0 0 0 0 0 2.8626 -12.5337 -1.4424 H 0 0 0 0 0 0 2.9633 -11.7011 -2.9751 H 0 0 0 0 0 0 4.2420 -9.8340 -1.8678 H 0 0 0 0 0 0 4.1302 -10.6686 -0.3383 H 0 0 0 0 0 0 1.6340 -10.5056 -0.4114 H 0 0 0 0 0 0 1.7200 -9.6795 -1.9496 H 0 0 0 0 0 0 5.6216 -4.3743 2.2127 H 0 0 0 0 0 0 5.2180 -5.7533 1.2104 H 0 0 0 0 0 0 5.6883 -4.2283 0.4596 H 0 0 0 0 0 0 2.2010 -2.6334 0.0639 H 0 0 0 0 0 0 3.9249 0.1264 1.9685 H 0 0 0 0 0 0 3.2050 2.4519 1.8189 H 0 0 0 0 0 0 -0.0769 1.2886 -0.7449 H 0 0 0 0 0 0 0.6347 -1.0505 -0.5938 H 0 0 0 0 0 0 -0.7499 5.4310 0.5291 H 0 0 0 0 0 0 0.2640 5.6528 -0.8924 H 0 0 0 0 0 0 -2.5212 4.3497 -0.9002 H 0 0 0 0 0 0 -2.1534 5.9740 -1.4765 H 0 0 0 0 0 0 -1.5052 4.5720 -2.3252 H 0 0 0 0 0 0 1 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 10 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 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 15 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 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 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 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 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC02862344 > 12_S_11_15_14_13 > -19.9216 > 8.93961e-05 > 1 > 12_S_11_15_14_13 > 12_S_11_15_14_13 > ZINC02862344-700 $$$$ ZINC02876695 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -7.9854 -3.1208 -2.2011 C 0 0 0 0 0 0 -7.7141 -2.6725 -0.7599 C 0 0 0 0 0 0 -7.7346 -3.8530 0.2221 C 0 0 0 0 0 0 -6.4342 -2.0548 -0.7327 O 0 0 0 0 0 0 -6.1869 -1.0014 0.0788 C 0 0 0 0 0 0 -7.0217 -0.5165 0.8448 O 0 0 0 0 0 0 -4.7916 -0.4872 -0.0461 C 0 0 0 0 0 0 -4.3831 0.6077 0.7473 C 0 0 0 0 0 0 -3.0724 1.1146 0.6535 C 0 0 0 0 0 0 -2.1394 0.5332 -0.2301 C 0 0 0 0 0 0 -2.5471 -0.5565 -1.0354 C 0 0 0 0 0 0 -3.8584 -1.0627 -0.9405 C 0 0 0 0 0 0 -0.8420 1.1125 -0.2812 N 0 0 0 0 0 0 0.3039 0.5970 -0.7596 C 0 0 0 0 0 0 0.4213 -0.5301 -1.2336 O 0 0 0 0 0 0 1.5358 1.5004 -0.6717 C 0 0 0 0 0 0 2.6881 0.8277 0.1033 C 0 0 0 0 0 0 3.8024 1.7518 0.3540 N 0 0 0 0 0 0 4.9059 1.8328 -0.4019 C 0 0 0 0 0 0 5.1464 1.1702 -1.4090 O 0 0 0 0 0 0 5.8703 2.8891 0.1375 C 0 0 1 0 0 0 6.8167 2.4194 0.4068 H 0 0 0 0 0 0 6.0519 4.1341 -0.7686 C 0 0 2 0 0 0 6.2603 3.8945 -1.8130 H 0 0 0 0 0 0 7.1014 5.0576 -0.1181 C 0 0 0 0 0 0 6.3433 5.6280 1.1005 C 0 0 0 0 0 0 4.9607 4.9552 0.9853 C 0 0 1 0 0 0 4.1729 5.4659 1.5421 H 0 0 0 0 0 0 4.7742 4.9428 -0.5337 C 0 0 0 0 0 0 5.1167 3.4560 1.3482 C 0 0 1 0 0 0 5.6446 3.2997 2.2894 H 0 0 0 0 0 0 3.8169 2.6525 1.3451 C 0 0 0 0 0 0 2.9101 2.8492 2.1534 O 0 0 0 0 0 0 -7.2341 -3.8332 -2.5434 H 0 0 0 0 0 0 -8.9625 -3.5965 -2.2869 H 0 0 0 0 0 0 -7.9718 -2.2696 -2.8823 H 0 0 0 0 0 0 -8.4897 -1.9579 -0.4787 H 0 0 0 0 0 0 -8.7010 -4.3571 0.2088 H 0 0 0 0 0 0 -6.9686 -4.5886 -0.0250 H 0 0 0 0 0 0 -7.5554 -3.5153 1.2434 H 0 0 0 0 0 0 -5.0793 1.0652 1.4366 H 0 0 0 0 0 0 -2.7916 1.9518 1.2757 H 0 0 0 0 0 0 -1.8729 -1.0194 -1.7406 H 0 0 0 0 0 0 -4.1344 -1.8983 -1.5673 H 0 0 0 0 0 0 -0.7552 2.0168 0.1531 H 0 0 0 0 0 0 1.8580 1.7376 -1.6863 H 0 0 0 0 0 0 1.2639 2.4453 -0.1997 H 0 0 0 0 0 0 2.3214 0.4449 1.0580 H 0 0 0 0 0 0 3.0393 -0.0487 -0.4462 H 0 0 0 0 0 0 8.0088 4.5228 0.1661 H 0 0 0 0 0 0 7.3906 5.8592 -0.7997 H 0 0 0 0 0 0 6.2562 6.7132 1.0244 H 0 0 0 0 0 0 6.8398 5.4023 2.0454 H 0 0 0 0 0 0 3.8618 4.4483 -0.8711 H 0 0 0 0 0 0 4.8057 5.9387 -0.9810 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 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 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 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 32 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 30 1 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 M END > ZINC02876695 > 21_S_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_R_32_21_27_31 > 62.1082 > 9.97263e-05 > 1 > 21_S_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_R_32_21_27_31 > 21_S_19_30_23_22 > 23_R_21_29_25_24 > 27_S_30_29_26_28 > 30_R_32_21_27_31 > ZINC02876695-701 $$$$ ZINC02881343 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.1384 2.9725 5.4147 C 0 0 0 0 0 0 1.1408 1.9622 4.8870 C 0 0 0 0 0 0 0.6073 0.9758 5.7411 C 0 0 0 0 0 0 -0.3175 0.0344 5.2453 C 0 0 0 0 0 0 -0.7080 0.0827 3.8915 C 0 0 0 0 0 0 -0.1854 1.0731 3.0332 C 0 0 0 0 0 0 0.7424 2.0095 3.5361 C 0 0 0 0 0 0 -0.5605 1.1023 1.7379 N 0 0 0 0 0 0 0.3699 0.6015 0.7135 C 0 0 2 0 0 0 -0.2381 0.2110 -0.1026 H 0 0 0 0 0 0 1.2114 -0.6111 1.1778 C 0 0 0 0 0 0 1.2552 1.7027 0.1037 C 0 0 0 0 0 0 2.4255 1.8282 0.4631 O 0 0 0 0 0 0 0.6937 2.4698 -0.8426 N 0 0 0 0 0 0 1.2678 3.6466 -1.3767 C 0 0 0 0 0 0 0.7415 4.8722 -0.9222 C 0 0 0 0 0 0 1.2534 6.0867 -1.4038 C 0 0 0 0 0 0 2.2822 6.0768 -2.3605 C 0 0 0 0 0 0 2.8026 4.8610 -2.8583 C 0 0 0 0 0 0 2.2945 3.6241 -2.3618 C 0 0 0 0 0 0 2.8490 2.2985 -2.8823 C 0 0 0 0 0 0 3.8618 4.9315 -3.8850 N 0 3 0 0 0 0 4.7336 5.7827 -3.7413 O 0 0 0 0 0 0 3.8008 4.1764 -4.8500 O 0 5 0 0 0 0 -1.8330 2.1459 1.1790 S 0 0 0 0 0 0 -1.4472 3.5075 1.5652 O 0 0 0 0 0 0 -2.0649 1.8077 -0.2325 O 0 0 0 0 0 0 -3.2710 1.6262 2.1587 C 0 0 0 0 0 0 -0.8784 -1.0320 6.1635 C 0 0 0 0 0 0 2.8692 3.2298 4.6470 H 0 0 0 0 0 0 1.6250 3.8848 5.7189 H 0 0 0 0 0 0 2.6801 2.5780 6.2748 H 0 0 0 0 0 0 0.9124 0.9388 6.7775 H 0 0 0 0 0 0 -1.4066 -0.6452 3.5060 H 0 0 0 0 0 0 1.1499 2.7681 2.8821 H 0 0 0 0 0 0 1.8319 -0.9880 0.3641 H 0 0 0 0 0 0 1.8841 -0.3522 1.9970 H 0 0 0 0 0 0 0.5749 -1.4303 1.5109 H 0 0 0 0 0 0 -0.3044 2.3438 -0.9713 H 0 0 0 0 0 0 -0.0460 4.8871 -0.1810 H 0 0 0 0 0 0 0.8585 7.0233 -1.0376 H 0 0 0 0 0 0 2.6738 7.0138 -2.7304 H 0 0 0 0 0 0 2.4924 2.1154 -3.8960 H 0 0 0 0 0 0 3.9388 2.3209 -2.8996 H 0 0 0 0 0 0 2.5688 1.4367 -2.2820 H 0 0 0 0 0 0 -3.0578 1.7972 3.2121 H 0 0 0 0 0 0 -4.1260 2.2264 1.8553 H 0 0 0 0 0 0 -3.4673 0.5736 1.9720 H 0 0 0 0 0 0 -0.2070 -1.8904 6.1960 H 0 0 0 0 0 0 -0.9939 -0.6483 7.1776 H 0 0 0 0 0 0 -1.8555 -1.3725 5.8200 H 0 0 0 0 0 0 1 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 9 1 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 12 1 0 0 0 11 36 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 42 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 43 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 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 46 1 0 0 0 28 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 CHG 2 22 1 24 -1 M END > ZINC02881343 > 9_R_8_12_11_10 > -41.7999 > 0.000110032 > 1 > 9_R_8_12_11_10 > 9_R_8_12_11_10 > ZINC02881343-702 $$$$ ZINC02884310 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -0.3316 2.5547 5.8095 C 0 0 0 0 0 0 0.3744 1.5674 4.8959 C 0 0 0 0 0 0 0.3793 0.2049 5.2537 C 0 0 0 0 0 0 1.0035 -0.7417 4.4265 C 0 0 0 0 0 0 1.6035 -0.3317 3.2245 C 0 0 0 0 0 0 1.6045 1.0267 2.8349 C 0 0 0 0 0 0 1.0158 1.9942 3.7037 C 0 0 0 0 0 0 0.9805 3.3812 3.3997 N 0 0 0 0 0 0 2.0389 4.2007 3.3027 C 0 0 0 0 0 0 3.2086 3.8240 3.3569 O 0 0 0 0 0 0 1.7437 5.6865 3.1059 C 0 0 0 0 0 0 1.3323 6.3791 4.3220 N 0 0 0 0 0 0 2.2881 6.9089 5.1085 C 0 0 0 0 0 0 2.7795 8.1994 4.8278 C 0 0 0 0 0 0 3.8121 8.7657 5.6079 C 0 0 0 0 0 0 4.3472 8.0131 6.6783 C 0 0 0 0 0 0 3.8626 6.7214 6.9610 C 0 0 0 0 0 0 2.8328 6.1579 6.1750 C 0 0 0 0 0 0 2.3200 4.9079 6.4286 O 0 0 0 0 0 0 3.2626 3.8994 6.7659 C 0 0 0 0 0 0 4.3224 10.1182 5.3086 N 0 3 0 0 0 0 5.1936 10.5808 6.0379 O 0 0 0 0 0 0 3.8509 10.7154 4.3468 O 0 5 0 0 0 0 -0.3637 6.5356 4.5864 S 0 0 0 0 0 0 -0.7285 7.8347 4.0113 O 0 0 0 0 0 0 -0.9691 5.2897 4.0959 O 0 0 0 0 0 0 -0.5418 6.6114 6.3937 C 0 0 0 0 0 0 2.2100 1.3776 1.4714 C 0 0 0 0 0 0 3.7178 1.0811 1.4290 C 0 0 0 0 0 0 1.4684 0.6694 0.3254 C 0 0 0 0 0 0 0.3002 3.4170 6.0121 H 0 0 0 0 0 0 -1.2539 2.9026 5.3443 H 0 0 0 0 0 0 -0.5866 2.1004 6.7668 H 0 0 0 0 0 0 -0.0987 -0.1235 6.1650 H 0 0 0 0 0 0 1.0074 -1.7856 4.7042 H 0 0 0 0 0 0 2.0570 -1.0769 2.5883 H 0 0 0 0 0 0 0.0884 3.8518 3.5179 H 0 0 0 0 0 0 2.6331 6.1622 2.6908 H 0 0 0 0 0 0 0.9723 5.7972 2.3424 H 0 0 0 0 0 0 2.3588 8.7593 4.0042 H 0 0 0 0 0 0 5.1366 8.4281 7.2891 H 0 0 0 0 0 0 4.2848 6.1747 7.7907 H 0 0 0 0 0 0 4.1447 3.9409 6.1246 H 0 0 0 0 0 0 3.5735 3.9771 7.8078 H 0 0 0 0 0 0 2.8054 2.9193 6.6279 H 0 0 0 0 0 0 -0.0233 7.4909 6.7670 H 0 0 0 0 0 0 -1.6014 6.6834 6.6286 H 0 0 0 0 0 0 -0.1243 5.7086 6.8330 H 0 0 0 0 0 0 2.0905 2.4402 1.2779 H 0 0 0 0 0 0 3.9284 0.0201 1.5603 H 0 0 0 0 0 0 4.2412 1.6213 2.2186 H 0 0 0 0 0 0 4.1525 1.3906 0.4786 H 0 0 0 0 0 0 1.5578 -0.4149 0.3876 H 0 0 0 0 0 0 0.4064 0.9165 0.3404 H 0 0 0 0 0 0 1.8628 0.9757 -0.6437 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 28 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 13 1 0 0 0 12 24 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 21 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 20 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 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 30 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 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC02884310 > -69.78 > 0.00013895 > 1 > ZINC02884310-703 $$$$ ZINC02885106 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.9183 0.1218 4.0141 C 0 0 0 0 0 0 -0.4200 1.4202 3.4013 C 0 0 0 0 0 0 0.2902 2.3296 4.2108 C 0 0 0 0 0 0 0.7618 3.5421 3.6752 C 0 0 0 0 0 0 0.5237 3.8703 2.3221 C 0 0 0 0 0 0 -0.1872 2.9547 1.5141 C 0 0 0 0 0 0 -0.6515 1.7240 2.0376 C 0 0 0 0 0 0 -1.3937 0.7997 1.2528 N 0 0 0 0 0 0 -1.3444 0.5822 -0.0711 C 0 0 0 0 0 0 -0.5930 1.1859 -0.8353 O 0 0 0 0 0 0 -2.3067 -0.4864 -0.6199 C 0 0 2 0 0 0 -2.0638 -1.3980 -0.0715 H 0 0 0 0 0 0 -2.0237 -0.8331 -2.0998 C 0 0 0 0 0 0 -3.7274 -0.2027 -0.3666 N 0 0 0 0 0 0 -4.4368 0.5652 -1.2253 C 0 0 0 0 0 0 -4.0597 1.8974 -1.5109 C 0 0 0 0 0 0 -4.8123 2.6777 -2.4114 C 0 0 0 0 0 0 -5.9518 2.1291 -3.0325 C 0 0 0 0 0 0 -6.3325 0.7999 -2.7622 C 0 0 0 0 0 0 -5.5744 0.0235 -1.8627 C 0 0 0 0 0 0 -7.5524 0.2082 -3.4381 C 0 0 0 0 0 0 -4.3954 4.1038 -2.7081 C 0 0 0 0 0 0 -4.4166 -0.9425 1.0471 S 0 0 0 0 0 0 -5.0401 -2.1897 0.5911 O 0 0 0 0 0 0 -3.3595 -0.9499 2.0683 O 0 0 0 0 0 0 -5.7099 0.2244 1.5715 C 0 0 0 0 0 0 1.0004 5.1522 1.7650 N 0 3 0 0 0 0 0.6830 5.4430 0.6162 O 0 0 0 0 0 0 1.6840 5.8755 2.4832 O 0 5 0 0 0 0 -0.6478 -0.7325 3.3925 H 0 0 0 0 0 0 -0.4888 -0.0424 5.0025 H 0 0 0 0 0 0 -2.0030 0.1447 4.1199 H 0 0 0 0 0 0 0.4779 2.1034 5.2507 H 0 0 0 0 0 0 1.3037 4.2282 4.3106 H 0 0 0 0 0 0 -0.3767 3.2177 0.4839 H 0 0 0 0 0 0 -2.0068 0.1655 1.7593 H 0 0 0 0 0 0 -2.6535 -1.6562 -2.4369 H 0 0 0 0 0 0 -2.2005 0.0172 -2.7595 H 0 0 0 0 0 0 -0.9854 -1.1368 -2.2387 H 0 0 0 0 0 0 -3.1935 2.3365 -1.0393 H 0 0 0 0 0 0 -6.5313 2.7270 -3.7221 H 0 0 0 0 0 0 -5.8634 -0.9993 -1.6642 H 0 0 0 0 0 0 -8.4546 0.4706 -2.8852 H 0 0 0 0 0 0 -7.6513 0.5853 -4.4566 H 0 0 0 0 0 0 -7.4847 -0.8790 -3.4890 H 0 0 0 0 0 0 -4.8564 4.7882 -1.9957 H 0 0 0 0 0 0 -3.3125 4.2145 -2.6393 H 0 0 0 0 0 0 -4.6979 4.3982 -3.7135 H 0 0 0 0 0 0 -6.4725 0.2878 0.7984 H 0 0 0 0 0 0 -6.1551 -0.1481 2.4913 H 0 0 0 0 0 0 -5.2631 1.2014 1.7404 H 0 0 0 0 0 0 1 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 27 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 15 1 0 0 0 14 23 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 22 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 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC02885106 > 11_S_14_9_13_12 > -58.8322 > 6.57006e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC02885106-704 $$$$ ZINC02886217 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 3.5139 0.3640 -5.2000 C 0 0 0 0 0 0 3.3060 1.8200 -5.6257 C 0 0 0 0 0 0 3.1706 2.6279 -4.4697 O 0 0 0 0 0 0 2.9774 3.9538 -4.6073 C 0 0 0 0 0 0 2.9028 4.5203 -5.6990 O 0 0 0 0 0 0 2.8593 4.6648 -3.3007 C 0 0 0 0 0 0 2.6602 6.0640 -3.2889 C 0 0 0 0 0 0 2.5414 6.7638 -2.0721 C 0 0 0 0 0 0 2.6137 6.0748 -0.8449 C 0 0 0 0 0 0 2.8249 4.6796 -0.8487 C 0 0 0 0 0 0 2.9438 3.9797 -2.0650 C 0 0 0 0 0 0 2.4766 6.7617 0.3019 N 0 0 0 0 0 0 1.7166 6.2505 1.7618 S 0 0 0 0 0 0 1.4027 7.4929 2.4822 O 0 0 0 0 0 0 2.6184 5.2455 2.3469 O 0 0 0 0 0 0 0.1998 5.4610 1.1964 C 0 0 0 0 0 0 0.0387 4.0868 1.4527 C 0 0 0 0 0 0 -1.1093 3.3937 1.0137 C 0 0 0 0 0 0 -2.1109 4.1106 0.3092 C 0 0 0 0 0 0 -1.9418 5.4897 0.0539 C 0 0 0 0 0 0 -0.7848 6.1862 0.4862 C 0 0 0 0 0 0 -0.5660 7.5255 0.2296 O 0 0 0 0 0 0 -1.5859 8.2716 -0.4171 C 0 0 0 0 0 0 -3.3755 3.4334 -0.1929 C 0 0 0 0 0 0 -1.2187 1.8971 1.3091 C 0 0 0 0 0 0 -0.1004 1.1098 0.6084 C 0 0 0 0 0 0 -1.2408 1.6241 2.8209 C 0 0 0 0 0 0 3.6219 -0.2827 -6.0708 H 0 0 0 0 0 0 4.4124 0.2584 -4.5916 H 0 0 0 0 0 0 2.6674 0.0014 -4.6165 H 0 0 0 0 0 0 2.4124 1.9074 -6.2457 H 0 0 0 0 0 0 4.1537 2.1634 -6.2205 H 0 0 0 0 0 0 2.5964 6.6093 -4.2202 H 0 0 0 0 0 0 2.3840 7.8323 -2.0939 H 0 0 0 0 0 0 2.9039 4.1317 0.0790 H 0 0 0 0 0 0 3.1032 2.9117 -2.0328 H 0 0 0 0 0 0 2.4091 7.7610 0.2055 H 0 0 0 0 0 0 0.8168 3.5648 1.9890 H 0 0 0 0 0 0 -2.7185 6.0018 -0.4922 H 0 0 0 0 0 0 -1.2705 9.3115 -0.5006 H 0 0 0 0 0 0 -1.7706 7.9020 -1.4266 H 0 0 0 0 0 0 -2.5159 8.2550 0.1528 H 0 0 0 0 0 0 -3.9369 3.0069 0.6390 H 0 0 0 0 0 0 -4.0325 4.1354 -0.7070 H 0 0 0 0 0 0 -3.1295 2.6373 -0.8962 H 0 0 0 0 0 0 -2.1567 1.5099 0.9167 H 0 0 0 0 0 0 -0.2118 0.0380 0.7741 H 0 0 0 0 0 0 0.8876 1.3965 0.9693 H 0 0 0 0 0 0 -0.1213 1.2797 -0.4686 H 0 0 0 0 0 0 -2.0624 2.1572 3.3004 H 0 0 0 0 0 0 -1.3753 0.5618 3.0261 H 0 0 0 0 0 0 -0.3159 1.9366 3.3061 H 0 0 0 0 0 0 1 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 2 0 0 0 13 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 25 1 0 0 0 19 20 2 0 0 0 19 24 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 40 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 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC02886217 > 7.34302 > 8.92598e-05 > 1 > ZINC02886217-705 $$$$ ZINC02888646 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 11.1448 -0.8763 0.2238 C 0 0 0 0 0 0 9.9269 0.0512 0.1456 C 0 0 0 0 0 0 8.6003 -0.7215 0.1286 C 0 0 0 0 0 0 7.3801 0.2076 0.0503 C 0 0 0 0 0 0 6.0520 -0.5638 0.0331 C 0 0 0 0 0 0 4.8316 0.3604 -0.0450 C 0 0 0 0 0 0 3.6618 -0.4442 -0.0551 O 0 0 0 0 0 0 2.4380 0.1823 -0.1451 C 0 0 0 0 0 0 1.3003 -0.6464 -0.1926 C 0 0 0 0 0 0 0.0081 -0.0960 -0.2866 C 0 0 0 0 0 0 -0.1683 1.3020 -0.3358 C 0 0 0 0 0 0 0.9675 2.1401 -0.2785 C 0 0 0 0 0 0 2.2596 1.5872 -0.1880 C 0 0 0 0 0 0 -1.5783 1.8895 -0.4202 C 0 0 1 0 0 0 -2.2621 1.1008 -0.7377 H 0 0 0 0 0 0 -2.0222 2.4601 0.9686 C 0 0 2 0 0 0 -1.1120 2.6661 1.5311 H 0 0 0 0 0 0 -2.8010 1.4309 1.8149 C 0 0 0 0 0 0 -2.7768 0.2276 1.5618 O 0 0 0 0 0 0 -3.6257 1.9474 3.0039 C 0 0 0 0 0 0 -3.4546 3.4540 3.3500 C 0 0 0 0 0 0 -3.3602 4.2756 2.0722 C 0 0 0 0 0 0 -2.7687 3.8113 0.9573 C 0 0 0 0 0 0 -2.7524 4.5536 -0.2173 N 0 0 0 0 0 0 -2.2089 4.1016 -1.4057 C 0 0 0 0 0 0 -1.6600 2.8954 -1.4639 N 0 0 0 0 0 0 -1.2719 2.6962 -2.7489 N 0 0 0 0 0 0 -1.5575 3.7960 -3.3944 N 0 0 0 0 0 0 -2.1689 4.7275 -2.5676 N 0 0 0 0 0 0 -2.1913 3.6888 4.2025 C 0 0 0 0 0 0 -4.6852 3.9100 4.1560 C 0 0 0 0 0 0 11.1217 -1.4838 1.1290 H 0 0 0 0 0 0 11.1832 -1.5512 -0.6319 H 0 0 0 0 0 0 12.0715 -0.3018 0.2341 H 0 0 0 0 0 0 10.0035 0.6692 -0.7501 H 0 0 0 0 0 0 9.9424 0.7362 0.9944 H 0 0 0 0 0 0 8.5289 -1.3404 1.0244 H 0 0 0 0 0 0 8.5901 -1.4069 -0.7202 H 0 0 0 0 0 0 7.4510 0.8257 -0.8459 H 0 0 0 0 0 0 7.3898 0.8927 0.8992 H 0 0 0 0 0 0 5.9744 -1.1822 0.9281 H 0 0 0 0 0 0 6.0356 -1.2482 -0.8161 H 0 0 0 0 0 0 4.8824 0.9646 -0.9524 H 0 0 0 0 0 0 4.8203 1.0317 0.8152 H 0 0 0 0 0 0 1.4228 -1.7190 -0.1554 H 0 0 0 0 0 0 -0.8480 -0.7558 -0.3121 H 0 0 0 0 0 0 0.8567 3.2142 -0.3105 H 0 0 0 0 0 0 3.0991 2.2641 -0.1536 H 0 0 0 0 0 0 -3.4085 1.3292 3.8751 H 0 0 0 0 0 0 -4.6674 1.7515 2.7491 H 0 0 0 0 0 0 -3.8524 5.2391 2.0729 H 0 0 0 0 0 0 -3.1881 5.4629 -0.2625 H 0 0 0 0 0 0 -2.0737 4.7430 4.4572 H 0 0 0 0 0 0 -2.2363 3.1321 5.1395 H 0 0 0 0 0 0 -1.2820 3.3786 3.6877 H 0 0 0 0 0 0 -5.6060 3.7943 3.5824 H 0 0 0 0 0 0 -4.7974 3.3287 5.0724 H 0 0 0 0 0 0 -4.6108 4.9594 4.4449 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 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 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 16 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 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 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 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC02888646 > 14_R_26_11_16_15 > 16_S_18_23_14_17 > 31.7265 > 6.07012e-05 > 1 > 14_R_26_11_16_15 > 16_S_18_23_14_17 > 14_R_26_11_16_15 > 16_S_18_23_14_17 > ZINC02888646-706 $$$$ ZINC02888648 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -0.6137 1.8887 -6.3768 C 0 0 0 0 0 0 0.0855 1.2991 -5.1466 C 0 0 0 0 0 0 -0.5817 1.7253 -3.8312 C 0 0 0 0 0 0 0.1186 1.1347 -2.5987 C 0 0 0 0 0 0 -0.5478 1.5601 -1.2818 C 0 0 0 0 0 0 0.1487 0.9724 -0.0493 C 0 0 0 0 0 0 -0.5384 1.4224 1.1090 O 0 0 0 0 0 0 -0.0937 0.9940 2.3407 C 0 0 0 0 0 0 1.0353 0.1611 2.5385 C 0 0 0 0 0 0 1.4178 -0.2258 3.8375 C 0 0 0 0 0 0 0.6770 0.2042 4.9609 C 0 0 0 0 0 0 -0.4428 1.0383 4.7652 C 0 0 0 0 0 0 -0.8213 1.4268 3.4662 C 0 0 0 0 0 0 1.0896 -0.1972 6.3782 C 0 0 2 0 0 0 0.2491 -0.0099 7.0482 H 0 0 0 0 0 0 2.3405 0.6225 6.8416 C 0 0 1 0 0 0 2.8444 0.9675 5.9391 H 0 0 0 0 0 0 1.9613 1.9044 7.6128 C 0 0 0 0 0 0 0.8277 2.3793 7.5696 O 0 0 0 0 0 0 3.0481 2.5908 8.4546 C 0 0 0 0 0 0 4.4874 2.0200 8.3075 C 0 0 0 0 0 0 4.4396 0.5016 8.2142 C 0 0 0 0 0 0 3.4341 -0.1532 7.6070 C 0 0 0 0 0 0 3.3784 -1.5416 7.5914 N 0 0 0 0 0 0 2.3405 -2.2638 7.0316 C 0 0 0 0 0 0 1.3236 -1.6274 6.4654 N 0 0 0 0 0 0 0.4364 -2.5725 6.0638 N 0 0 0 0 0 0 0.9704 -3.7280 6.3595 N 0 0 0 0 0 0 2.1965 -3.5756 6.9909 N 0 0 0 0 0 0 5.1851 2.5869 7.0548 C 0 0 0 0 0 0 5.3002 2.4259 9.5511 C 0 0 0 0 0 0 -0.1198 1.5699 -7.2951 H 0 0 0 0 0 0 -1.6543 1.5674 -6.4318 H 0 0 0 0 0 0 -0.6001 2.9788 -6.3547 H 0 0 0 0 0 0 1.1314 1.6088 -5.1454 H 0 0 0 0 0 0 0.0869 0.2108 -5.2220 H 0 0 0 0 0 0 -1.6279 1.4158 -3.8377 H 0 0 0 0 0 0 -0.5837 2.8142 -3.7611 H 0 0 0 0 0 0 1.1646 1.4445 -2.5917 H 0 0 0 0 0 0 0.1196 0.0459 -2.6684 H 0 0 0 0 0 0 -1.5934 1.2497 -1.2822 H 0 0 0 0 0 0 -0.5499 2.6481 -1.2056 H 0 0 0 0 0 0 0.1317 -0.1176 -0.0991 H 0 0 0 0 0 0 1.1894 1.2994 -0.0214 H 0 0 0 0 0 0 1.6256 -0.1959 1.7089 H 0 0 0 0 0 0 2.2819 -0.8620 3.9631 H 0 0 0 0 0 0 -1.0142 1.3930 5.6116 H 0 0 0 0 0 0 -1.6810 2.0662 3.3289 H 0 0 0 0 0 0 3.0375 3.6587 8.2359 H 0 0 0 0 0 0 2.7252 2.4935 9.4913 H 0 0 0 0 0 0 5.2249 -0.0445 8.7199 H 0 0 0 0 0 0 4.0940 -2.0947 8.0394 H 0 0 0 0 0 0 5.2582 3.6744 7.0998 H 0 0 0 0 0 0 6.1993 2.1979 6.9542 H 0 0 0 0 0 0 4.6524 2.3383 6.1370 H 0 0 0 0 0 0 4.8643 2.0206 10.4654 H 0 0 0 0 0 0 6.3291 2.0678 9.4939 H 0 0 0 0 0 0 5.3402 3.5104 9.6627 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 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 45 1 0 0 0 10 11 1 0 0 0 10 46 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 16 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 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 21 31 1 0 0 0 22 23 2 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 52 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 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC02888648 > 14_S_26_11_16_15 > 16_R_18_23_14_17 > 31.7265 > 7.22974e-05 > 1 > 14_S_26_11_16_15 > 16_R_18_23_14_17 > 14_S_26_11_16_15 > 16_R_18_23_14_17 > ZINC02888648-707 $$$$ ZINC02915493 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -4.7234 4.4482 8.6083 C 0 0 0 0 0 0 -4.2390 3.6429 7.4014 C 0 0 0 0 0 0 -3.1422 4.3302 6.8172 O 0 0 0 0 0 0 -2.5410 3.7799 5.7065 C 0 0 0 0 0 0 -1.4554 4.4881 5.1551 C 0 0 0 0 0 0 -0.7775 4.0036 4.0202 C 0 0 0 0 0 0 -1.1786 2.7922 3.4192 C 0 0 0 0 0 0 -2.2699 2.0795 3.9596 C 0 0 0 0 0 0 -2.9449 2.5664 5.0964 C 0 0 0 0 0 0 -0.4735 2.3004 2.2227 C 0 0 0 0 0 0 -1.1050 1.6514 1.2164 C 0 0 0 0 0 0 -0.3719 1.0862 -0.0021 C 0 0 2 0 0 0 -0.4953 0.0036 0.0340 H 0 0 0 0 0 0 1.0524 1.3550 0.1178 N 0 0 0 0 0 0 1.6715 1.9627 1.1260 C 0 0 0 0 0 0 2.9804 1.9994 0.9562 N 0 0 0 0 0 0 3.1466 1.3434 -0.2593 N 0 0 0 0 0 0 2.0032 0.9446 -0.7557 N 0 0 0 0 0 0 0.9108 2.4399 2.1860 N 0 0 0 0 0 0 -0.9279 1.6030 -1.3245 C 0 0 0 0 0 0 -1.2166 2.9742 -1.4908 C 0 0 0 0 0 0 -1.7364 3.4596 -2.7146 C 0 0 0 0 0 0 -1.9609 2.5480 -3.7712 C 0 0 0 0 0 0 -1.6618 1.1746 -3.6273 C 0 0 0 0 0 0 -1.1459 0.7101 -2.3935 C 0 0 0 0 0 0 -1.9067 0.3573 -4.7115 O 0 0 0 0 0 0 -1.4475 -0.9847 -4.6613 C 0 0 0 0 0 0 -2.4538 3.0038 -4.9662 O 0 0 0 0 0 0 -3.8687 3.0649 -4.9960 C 0 0 0 0 0 0 -2.0481 4.7844 -2.9425 O 0 0 0 0 0 0 -1.7297 5.7362 -1.9389 C 0 0 0 0 0 0 -3.9298 4.5573 9.3477 H 0 0 0 0 0 0 -5.0409 5.4470 8.3081 H 0 0 0 0 0 0 -5.5684 3.9582 9.0920 H 0 0 0 0 0 0 -5.0512 3.5388 6.6803 H 0 0 0 0 0 0 -3.9358 2.6456 7.7239 H 0 0 0 0 0 0 -1.1439 5.4175 5.6093 H 0 0 0 0 0 0 0.0408 4.5770 3.6105 H 0 0 0 0 0 0 -2.5910 1.1479 3.5182 H 0 0 0 0 0 0 -3.7703 1.9883 5.4821 H 0 0 0 0 0 0 -2.1764 1.5095 1.2356 H 0 0 0 0 0 0 1.4100 2.8569 2.9573 H 0 0 0 0 0 0 -1.0310 3.6427 -0.6644 H 0 0 0 0 0 0 -0.9076 -0.3323 -2.2500 H 0 0 0 0 0 0 -1.6368 -1.4645 -5.6215 H 0 0 0 0 0 0 -0.3737 -1.0334 -4.4749 H 0 0 0 0 0 0 -1.9752 -1.5574 -3.8977 H 0 0 0 0 0 0 -4.3087 2.0806 -4.8291 H 0 0 0 0 0 0 -4.2535 3.7528 -4.2419 H 0 0 0 0 0 0 -4.1981 3.4189 -5.9725 H 0 0 0 0 0 0 -2.2962 5.5556 -1.0244 H 0 0 0 0 0 0 -0.6627 5.7353 -1.7115 H 0 0 0 0 0 0 -1.9892 6.7331 -2.2950 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 19 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 20 1 0 0 0 14 18 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 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC02915493 > 12_S_14_20_11_13 > 25.276 > 5.66624e-05 > 1 > 12_S_14_20_11_13 > 12_S_14_20_11_13 > ZINC02915493-708 $$$$ ZINC02922629 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 6.4349 4.2191 0.0677 C 0 0 0 0 0 0 6.4527 4.4851 -1.4442 C 0 0 0 0 0 0 5.0758 4.8863 -2.0018 C 0 0 1 0 0 0 4.7233 5.7576 -1.4462 H 0 0 0 0 0 0 5.1698 5.2756 -3.4846 C 0 0 0 0 0 0 4.1128 3.8115 -1.8082 N 0 0 0 0 0 0 2.7528 3.9061 -1.6321 C 0 0 0 0 0 0 2.1637 2.7585 -1.3788 N 0 0 0 0 0 0 0.8551 2.8861 -1.2030 C 0 0 0 0 0 0 0.1412 4.0021 -1.3125 N 0 0 0 0 0 0 0.8982 5.0651 -1.5577 C 0 0 0 0 0 0 2.2045 5.0995 -1.7400 N 0 0 0 0 0 0 0.3062 6.2785 -1.6524 O 0 0 0 0 0 0 -1.0951 6.3775 -1.4214 C 0 0 0 0 0 0 0.1493 1.7151 -0.9240 N 0 0 0 0 0 0 -1.2277 1.7720 -0.4314 C 0 0 0 0 0 0 -1.3741 2.4232 0.9580 C 0 0 0 0 0 0 -0.3586 2.5081 1.6545 O 0 0 0 0 0 0 -2.5919 2.8690 1.3788 N 0 0 0 0 0 0 -2.6905 3.5163 2.6470 C 0 0 0 0 0 0 -2.5987 2.7612 3.8384 C 0 0 0 0 0 0 -2.7157 3.3954 5.0902 C 0 0 0 0 0 0 -2.9242 4.7862 5.1591 C 0 0 0 0 0 0 -3.0115 5.5441 3.9756 C 0 0 0 0 0 0 -2.8948 4.9121 2.7224 C 0 0 0 0 0 0 -3.8275 2.7223 0.5692 C 0 0 0 0 0 0 -5.0828 2.4781 1.4327 C 0 0 0 0 0 0 -4.0405 3.9189 -0.3789 C 0 0 0 0 0 0 0.7665 0.5174 -0.8501 C 0 0 0 0 0 0 1.2360 -0.5387 -0.7823 N 0 0 0 0 0 0 6.0724 5.0902 0.6142 H 0 0 0 0 0 0 5.7911 3.3767 0.3215 H 0 0 0 0 0 0 7.4358 3.9901 0.4337 H 0 0 0 0 0 0 6.8332 3.6072 -1.9684 H 0 0 0 0 0 0 7.1656 5.2866 -1.6438 H 0 0 0 0 0 0 5.8683 6.1001 -3.6299 H 0 0 0 0 0 0 5.5071 4.4407 -4.0993 H 0 0 0 0 0 0 4.2016 5.6021 -3.8663 H 0 0 0 0 0 0 4.4739 2.8829 -1.6638 H 0 0 0 0 0 0 -1.3598 6.0309 -0.4210 H 0 0 0 0 0 0 -1.4021 7.4196 -1.5036 H 0 0 0 0 0 0 -1.6595 5.8054 -2.1591 H 0 0 0 0 0 0 -1.8227 2.2976 -1.1763 H 0 0 0 0 0 0 -1.6308 0.7610 -0.3725 H 0 0 0 0 0 0 -2.4326 1.6945 3.7939 H 0 0 0 0 0 0 -2.6403 2.8144 5.9978 H 0 0 0 0 0 0 -3.0096 5.2725 6.1202 H 0 0 0 0 0 0 -3.1620 6.6125 4.0294 H 0 0 0 0 0 0 -2.9478 5.5075 1.8240 H 0 0 0 0 0 0 -3.7460 1.8247 -0.0437 H 0 0 0 0 0 0 -5.3356 3.3450 2.0446 H 0 0 0 0 0 0 -5.9500 2.2601 0.8089 H 0 0 0 0 0 0 -4.9426 1.6288 2.1025 H 0 0 0 0 0 0 -3.1527 4.1360 -0.9720 H 0 0 0 0 0 0 -4.8556 3.7198 -1.0753 H 0 0 0 0 0 0 -4.3021 4.8248 0.1666 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 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 39 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 15 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 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 43 1 0 0 0 16 44 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 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 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 3 0 0 0 M END > ZINC02922629 > 3_R_6_2_5_4 > -188.365 > 6.69774e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC02922629-709 $$$$ ZINC02950212 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -3.4387 7.3161 2.1715 C 0 0 0 0 0 0 -4.6217 7.9759 1.4582 C 0 0 0 0 0 0 -5.6578 7.0234 1.3027 O 0 0 0 0 0 0 -6.7338 7.3340 0.5599 C 0 0 0 0 0 0 -6.9420 8.4519 0.0863 O 0 0 0 0 0 0 -7.7092 6.2121 0.4089 C 0 0 0 0 0 0 -9.1360 6.2946 0.2221 C 0 0 0 0 0 0 -9.6137 5.0091 0.1181 C 0 0 0 0 0 0 -8.5342 4.1652 0.2396 N 0 0 0 0 0 0 -8.6192 3.1612 0.1665 H 0 0 0 0 0 0 -7.3675 4.8739 0.4080 C 0 0 0 0 0 0 -6.1344 4.1209 0.4767 C 0 0 0 0 0 0 -5.0491 4.5091 -0.0886 N 0 0 0 0 0 0 -3.9470 3.7382 0.0774 N 0 0 0 0 0 0 -2.7217 4.0650 -0.3581 C 0 0 0 0 0 0 -2.4666 5.0754 -1.0124 O 0 0 0 0 0 0 -1.6567 3.0537 -0.0473 C 0 0 0 0 0 0 -1.6854 2.2904 1.1413 C 0 0 0 0 0 0 -0.6452 1.3754 1.3746 C 0 0 0 0 0 0 0.3759 1.1857 0.5201 N 0 0 0 0 0 0 0.4113 1.9247 -0.6048 C 0 0 0 0 0 0 -0.5755 2.8671 -0.9295 C 0 0 0 0 0 0 -10.9518 4.4418 -0.0930 C 0 0 0 0 0 0 -11.9640 5.1288 -0.2217 O 0 0 0 0 0 0 -10.9412 3.0919 -0.1284 O 0 0 0 0 0 0 -12.1612 2.3996 -0.3318 C 0 0 0 0 0 0 -11.8913 0.8924 -0.3382 C 0 0 0 0 0 0 -9.9559 7.5639 0.1497 C 0 0 0 0 0 0 -3.7298 6.9414 3.1526 H 0 0 0 0 0 0 -3.0540 6.4790 1.5887 H 0 0 0 0 0 0 -2.6245 8.0273 2.3095 H 0 0 0 0 0 0 -4.3058 8.3462 0.4814 H 0 0 0 0 0 0 -4.9876 8.8285 2.0318 H 0 0 0 0 0 0 -6.1631 3.1979 1.0580 H 0 0 0 0 0 0 -4.0610 2.8742 0.5820 H 0 0 0 0 0 0 -2.4612 2.4111 1.8819 H 0 0 0 0 0 0 -0.6324 0.7799 2.2755 H 0 0 0 0 0 0 1.2503 1.7588 -1.2643 H 0 0 0 0 0 0 -0.5045 3.4458 -1.8403 H 0 0 0 0 0 0 -12.8673 2.6528 0.4606 H 0 0 0 0 0 0 -12.6075 2.7063 -1.2791 H 0 0 0 0 0 0 -12.8156 0.3357 -0.4936 H 0 0 0 0 0 0 -11.2003 0.6205 -1.1363 H 0 0 0 0 0 0 -11.4608 0.5662 0.6087 H 0 0 0 0 0 0 -10.9682 7.4071 0.5210 H 0 0 0 0 0 0 -9.5096 8.3553 0.7514 H 0 0 0 0 0 0 -10.0173 7.9124 -0.8813 H 0 0 0 0 0 0 1 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 11 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 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 2 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 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 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 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 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 > ZINC02950212 > -16.4962 > 5.63388e-05 > 1 > ZINC02950212-710 $$$$ ZINC02952408 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 7.6816 -2.0344 -0.1884 C 0 0 0 0 0 0 6.1852 -1.7260 -0.1193 C 0 0 0 0 0 0 6.0215 -0.3158 -0.1286 O 0 0 0 0 0 0 4.7451 0.2050 -0.0817 C 0 0 0 0 0 0 3.5761 -0.5942 -0.0093 C 0 0 0 0 0 0 2.3024 0.0074 0.0358 C 0 0 0 0 0 0 2.1949 1.4030 0.0078 C 0 0 0 0 0 0 3.3437 2.2132 -0.0636 C 0 0 0 0 0 0 4.6293 1.6159 -0.1085 C 0 0 0 0 0 0 5.8043 2.3364 -0.1787 O 0 0 0 0 0 0 5.7382 3.7536 -0.2120 C 0 0 0 0 0 0 7.1656 4.2971 -0.2912 C 0 0 0 0 0 0 0.9044 1.9617 0.0532 N 0 0 0 0 0 0 0.8056 2.9656 0.0254 H 0 0 0 0 0 0 -0.2339 1.2468 0.1204 C 0 0 0 0 0 0 -1.3026 1.8545 0.1474 O 0 0 0 0 0 0 -0.1379 -0.1183 0.1647 N 0 0 0 0 0 0 1.0404 -0.8049 0.1110 C 0 0 0 0 0 0 1.1206 -2.0372 0.1312 O 0 0 0 0 0 0 -1.3933 -0.8988 0.1401 C 0 0 0 0 0 0 -1.9049 -1.1552 -1.2704 C 0 0 0 0 0 0 -2.8266 -0.2685 -1.8635 C 0 0 0 0 0 0 -3.2899 -0.4978 -3.1737 C 0 0 0 0 0 0 -2.8268 -1.6127 -3.9114 C 0 0 0 0 0 0 -1.9164 -2.5055 -3.3061 C 0 0 0 0 0 0 -1.4532 -2.2764 -1.9960 C 0 0 0 0 0 0 -3.3173 -1.8802 -5.3052 C 0 0 0 0 0 0 -3.4210 -3.0264 -5.7373 O 0 0 0 0 0 0 -3.5583 -0.7893 -6.0453 N 0 0 0 0 0 0 -4.0163 -0.7900 -7.4303 C 0 0 0 0 0 0 -4.9289 0.4201 -7.6717 C 0 0 0 0 0 0 -2.8160 -0.7953 -8.3888 C 0 0 0 0 0 0 8.1218 -1.6235 -1.0971 H 0 0 0 0 0 0 8.2076 -1.6020 0.6629 H 0 0 0 0 0 0 7.8603 -3.1096 -0.1840 H 0 0 0 0 0 0 5.7649 -2.1531 0.7925 H 0 0 0 0 0 0 5.6788 -2.1749 -0.9753 H 0 0 0 0 0 0 3.6324 -1.6721 0.0122 H 0 0 0 0 0 0 3.2241 3.2850 -0.0832 H 0 0 0 0 0 0 5.1698 4.0887 -1.0810 H 0 0 0 0 0 0 5.2507 4.1340 0.6869 H 0 0 0 0 0 0 7.7508 3.9803 0.5723 H 0 0 0 0 0 0 7.6703 3.9352 -1.1872 H 0 0 0 0 0 0 7.1696 5.3866 -0.3193 H 0 0 0 0 0 0 -1.2788 -1.8571 0.6505 H 0 0 0 0 0 0 -2.1751 -0.3981 0.7147 H 0 0 0 0 0 0 -3.1838 0.5905 -1.3126 H 0 0 0 0 0 0 -4.0118 0.1839 -3.5988 H 0 0 0 0 0 0 -1.5707 -3.3723 -3.8527 H 0 0 0 0 0 0 -0.7518 -2.9684 -1.5508 H 0 0 0 0 0 0 -3.3846 0.0980 -5.6021 H 0 0 0 0 0 0 -4.6049 -1.6928 -7.6110 H 0 0 0 0 0 0 -4.4007 1.3616 -7.5174 H 0 0 0 0 0 0 -5.3121 0.4207 -8.6928 H 0 0 0 0 0 0 -5.7903 0.4039 -7.0027 H 0 0 0 0 0 0 -2.1938 -1.6777 -8.2323 H 0 0 0 0 0 0 -3.1450 -0.8121 -9.4283 H 0 0 0 0 0 0 -2.1869 0.0848 -8.2529 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 18 1 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 39 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 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 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC02952408 > -16.2922 > 8.07383e-05 > 1 > ZINC02952408-711 $$$$ ZINC02952803 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.8423 2.0347 -1.4264 C 0 0 0 0 0 0 -6.0170 2.7764 -0.0925 C 0 0 0 0 0 0 -5.0052 3.9187 0.1148 C 0 0 1 0 0 0 -5.1445 4.6411 -0.6934 H 0 0 0 0 0 0 -5.2382 4.6446 1.4483 C 0 0 0 0 0 0 -3.6432 3.3978 0.0568 N 0 0 0 0 0 0 -2.5794 4.0561 -0.4210 C 0 0 0 0 0 0 -2.6219 5.2198 -0.8136 O 0 0 0 0 0 0 -1.2829 3.3020 -0.3764 C 0 0 0 0 0 0 -1.2425 1.9012 -0.5819 C 0 0 0 0 0 0 -0.0130 1.2112 -0.5524 C 0 0 0 0 0 0 1.1865 1.9198 -0.3284 C 0 0 0 0 0 0 1.1461 3.3094 -0.1424 C 0 0 0 0 0 0 -0.0770 4.0064 -0.1687 C 0 0 0 0 0 0 2.3636 3.9793 0.0683 N 0 0 0 0 0 0 2.3501 4.9792 0.2050 H 0 0 0 0 0 0 3.5673 3.3796 0.1050 C 0 0 0 0 0 0 4.5618 4.0718 0.3135 O 0 0 0 0 0 0 3.6201 2.0237 -0.0857 N 0 0 0 0 0 0 2.5239 1.2349 -0.2878 C 0 0 0 0 0 0 2.5773 0.0093 -0.4321 O 0 0 0 0 0 0 4.9481 1.3694 -0.0571 C 0 0 0 0 0 0 5.3423 0.9258 1.3669 C 0 0 0 0 0 0 6.7176 0.2850 1.4171 C 0 0 0 0 0 0 7.7849 0.9320 1.9234 C 0 0 0 0 0 0 9.1742 0.3290 2.0344 C 0 0 0 0 0 0 9.1647 -1.1981 1.8530 C 0 0 0 0 0 0 8.2645 -1.6091 0.6813 C 0 0 0 0 0 0 6.8127 -1.1452 0.8981 C 0 0 0 0 0 0 -5.9112 2.7230 -2.2695 H 0 0 0 0 0 0 -4.8788 1.5288 -1.4876 H 0 0 0 0 0 0 -6.6175 1.2787 -1.5535 H 0 0 0 0 0 0 -5.9501 2.0621 0.7294 H 0 0 0 0 0 0 -7.0278 3.1854 -0.0516 H 0 0 0 0 0 0 -6.2463 5.0572 1.4986 H 0 0 0 0 0 0 -5.1097 3.9758 2.2998 H 0 0 0 0 0 0 -4.5426 5.4763 1.5689 H 0 0 0 0 0 0 -3.4848 2.4638 0.3975 H 0 0 0 0 0 0 -2.1489 1.3459 -0.7769 H 0 0 0 0 0 0 0.0119 0.1413 -0.7088 H 0 0 0 0 0 0 -0.1036 5.0791 -0.0318 H 0 0 0 0 0 0 4.9705 0.5167 -0.7374 H 0 0 0 0 0 0 5.7175 2.0350 -0.4538 H 0 0 0 0 0 0 5.3296 1.7891 2.0343 H 0 0 0 0 0 0 4.6149 0.2179 1.7670 H 0 0 0 0 0 0 7.6799 1.9504 2.2699 H 0 0 0 0 0 0 9.8051 0.7959 1.2773 H 0 0 0 0 0 0 9.6012 0.5849 3.0046 H 0 0 0 0 0 0 10.1811 -1.5626 1.6995 H 0 0 0 0 0 0 8.8021 -1.6721 2.7664 H 0 0 0 0 0 0 8.6520 -1.1689 -0.2387 H 0 0 0 0 0 0 8.2926 -2.6901 0.5405 H 0 0 0 0 0 0 6.3186 -1.7957 1.6206 H 0 0 0 0 0 0 6.2608 -1.2449 -0.0364 H 0 0 0 0 0 0 1 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 1 0 0 0 6 38 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 39 1 0 0 0 11 12 1 0 0 0 11 40 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 41 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 22 1 0 0 0 20 21 2 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 23 44 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 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 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC02952803 > 3_R_6_2_5_4 > -8.04249 > 8.82695e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC02952803-712 $$$$ ZINC02952806 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.1828 -2.6219 0.7553 C 0 0 0 0 0 0 1.0240 -1.8931 0.7210 C 0 0 0 0 0 0 1.0095 -0.5232 0.3831 C 0 0 0 0 0 0 -0.2095 0.1053 0.0893 C 0 0 0 0 0 0 -1.4190 -0.6147 0.1194 C 0 0 0 0 0 0 -1.4106 -1.9895 0.4411 C 0 0 0 0 0 0 -2.7070 -2.7437 0.4885 C 0 0 0 0 0 0 -3.7574 -2.1809 0.7884 O 0 0 0 0 0 0 -2.6381 -4.0294 0.1219 N 0 0 0 0 0 0 -3.7689 -4.9487 0.0706 C 0 0 0 0 0 0 -3.9588 -5.6706 1.4212 C 0 0 0 0 0 0 -3.7402 -7.1652 1.1563 C 0 0 0 0 0 0 -2.9575 -7.2307 -0.1530 C 0 0 0 0 0 0 -3.5004 -6.0542 -0.9614 C 0 0 0 0 0 0 -0.1820 1.4731 -0.2328 N 0 0 0 0 0 0 -1.0513 1.9389 -0.4475 H 0 0 0 0 0 0 0.9337 2.2237 -0.2774 C 0 0 0 0 0 0 0.8309 3.4099 -0.5839 O 0 0 0 0 0 0 2.1293 1.6226 0.0169 N 0 0 0 0 0 0 2.2656 0.3009 0.3317 C 0 0 0 0 0 0 3.3510 -0.2404 0.5664 O 0 0 0 0 0 0 3.3528 2.4557 -0.0225 C 0 0 0 0 0 0 4.0066 2.4553 -1.4199 C 0 0 0 0 0 0 5.2833 3.2754 -1.4655 C 0 0 0 0 0 0 6.4986 2.6964 -1.5108 C 0 0 0 0 0 0 7.8064 3.4636 -1.5960 C 0 0 0 0 0 0 7.5960 4.9353 -1.9895 C 0 0 0 0 0 0 6.4195 5.5493 -1.2206 C 0 0 0 0 0 0 5.1094 4.7895 -1.4967 C 0 0 0 0 0 0 -0.1558 -3.6647 1.0379 H 0 0 0 0 0 0 1.9588 -2.3814 0.9607 H 0 0 0 0 0 0 -2.3580 -0.1249 -0.1009 H 0 0 0 0 0 0 -1.7357 -4.3817 -0.1519 H 0 0 0 0 0 0 -4.6739 -4.4025 -0.2066 H 0 0 0 0 0 0 -3.2469 -5.3137 2.1673 H 0 0 0 0 0 0 -4.9541 -5.4895 1.8298 H 0 0 0 0 0 0 -4.7056 -7.6572 1.0278 H 0 0 0 0 0 0 -3.2252 -7.6650 1.9777 H 0 0 0 0 0 0 -3.0772 -8.1854 -0.6666 H 0 0 0 0 0 0 -1.8938 -7.0885 0.0432 H 0 0 0 0 0 0 -4.4442 -6.3471 -1.4248 H 0 0 0 0 0 0 -2.8323 -5.7495 -1.7682 H 0 0 0 0 0 0 3.1307 3.4773 0.2892 H 0 0 0 0 0 0 4.0802 2.1137 0.7166 H 0 0 0 0 0 0 4.2338 1.4302 -1.7168 H 0 0 0 0 0 0 3.3164 2.8459 -2.1692 H 0 0 0 0 0 0 6.5813 1.6194 -1.4741 H 0 0 0 0 0 0 8.2986 3.3984 -0.6250 H 0 0 0 0 0 0 8.4630 2.9768 -2.3177 H 0 0 0 0 0 0 8.5086 5.5046 -1.8091 H 0 0 0 0 0 0 7.3977 5.0023 -3.0603 H 0 0 0 0 0 0 6.6368 5.5206 -0.1519 H 0 0 0 0 0 0 6.3014 6.6015 -1.4821 H 0 0 0 0 0 0 4.7226 5.0605 -2.4797 H 0 0 0 0 0 0 4.3562 5.0978 -0.7720 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 20 1 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 32 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 33 1 0 0 0 10 14 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 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 14 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 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 22 1 0 0 0 20 21 2 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC02952806 > 7.08806 > 6.84317e-05 > 1 > ZINC02952806-713 $$$$ ZINC02953054 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.5590 5.7563 4.8628 C 0 0 0 0 0 0 -2.0460 6.5454 3.6445 C 0 0 0 0 0 0 -1.7652 5.8026 2.4708 O 0 0 0 0 0 0 -2.1248 6.2899 1.2672 C 0 0 0 0 0 0 -2.6982 7.3774 1.1580 O 0 0 0 0 0 0 -1.7477 5.4155 0.1389 C 0 0 0 0 0 0 -1.4829 3.9965 0.2253 C 0 0 0 0 0 0 -1.1256 3.4523 -0.9829 C 0 0 0 0 0 0 -1.1016 4.6325 -2.2490 S 0 0 0 0 0 0 -1.6176 5.9027 -1.1524 C 0 0 0 0 0 0 -1.7743 7.1991 -1.5963 N 0 0 0 0 0 0 -2.3057 7.4506 -2.7240 C 0 0 0 0 0 0 -2.5509 8.8178 -3.2649 C 0 0 0 0 0 0 -2.7019 9.0230 -4.6648 C 0 0 0 0 0 0 -2.9487 10.3368 -5.1163 C 0 0 0 0 0 0 -3.0468 11.4043 -4.3053 N 0 0 0 0 0 0 -2.8999 11.2133 -2.9851 C 0 0 0 0 0 0 -2.6545 9.9523 -2.4081 C 0 0 0 0 0 0 -2.5437 9.8695 -1.0419 O 0 0 0 0 0 0 -3.0227 12.4533 -2.1233 C 0 0 0 0 0 0 -2.5975 7.8672 -5.6623 C 0 0 0 0 0 0 -2.5903 8.2558 -7.0199 O 0 0 0 0 0 0 -0.7807 2.0219 -1.2401 C 0 0 0 0 0 0 -0.4968 1.2597 0.0635 C 0 0 0 0 0 0 -1.5291 1.6145 1.1477 C 0 0 0 0 0 0 -1.5523 3.1252 1.4604 C 0 0 0 0 0 0 -2.0597 4.7903 4.9299 H 0 0 0 0 0 0 -0.4851 5.5764 4.8087 H 0 0 0 0 0 0 -1.7606 6.3030 5.7840 H 0 0 0 0 0 0 -1.5470 7.5146 3.5977 H 0 0 0 0 0 0 -3.1186 6.7305 3.7199 H 0 0 0 0 0 0 -2.6339 6.6271 -3.3623 H 0 0 0 0 0 0 -3.0764 10.5563 -6.1658 H 0 0 0 0 0 0 -2.3486 8.9916 -0.7208 H 0 0 0 0 0 0 -2.1059 12.6024 -1.5535 H 0 0 0 0 0 0 -3.2037 13.3442 -2.7247 H 0 0 0 0 0 0 -3.8476 12.3377 -1.4207 H 0 0 0 0 0 0 -1.6790 7.3078 -5.4774 H 0 0 0 0 0 0 -3.4359 7.1860 -5.5088 H 0 0 0 0 0 0 -2.5104 7.4864 -7.5657 H 0 0 0 0 0 0 0.0795 1.9542 -1.9071 H 0 0 0 0 0 0 -1.6135 1.5495 -1.7622 H 0 0 0 0 0 0 -0.4771 0.1854 -0.1224 H 0 0 0 0 0 0 0.4959 1.5295 0.4267 H 0 0 0 0 0 0 -2.5158 1.3125 0.7937 H 0 0 0 0 0 0 -1.3442 1.0458 2.0595 H 0 0 0 0 0 0 -0.7064 3.3588 2.1081 H 0 0 0 0 0 0 -2.4496 3.3453 2.0395 H 0 0 0 0 0 0 1 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 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 1 0 0 0 11 12 2 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 21 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 20 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 20 35 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 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 > ZINC02953054 > 13.0511 > 0.000123668 > 1 > ZINC02953054-714 $$$$ ZINC02957709 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.9910 2.2304 -1.9183 C 0 0 0 0 0 0 8.1599 1.3795 -0.9802 C 0 0 0 0 0 0 8.7846 0.4228 -0.1546 C 0 0 0 0 0 0 8.0140 -0.3766 0.7141 C 0 0 0 0 0 0 6.6131 -0.2189 0.7540 C 0 0 0 0 0 0 5.9794 0.7403 -0.0671 C 0 0 0 0 0 0 6.7591 1.5341 -0.9363 C 0 0 0 0 0 0 4.5716 0.8949 -0.0301 N 0 0 0 0 0 0 3.8074 2.0530 0.0383 C 0 0 0 0 0 0 2.5110 1.5957 0.0316 C 0 0 0 0 0 0 2.5449 0.1979 -0.0253 N 0 0 0 0 0 0 3.7759 -0.2037 -0.0547 N 0 0 0 0 0 0 1.2377 2.3828 0.0848 C 0 0 0 0 0 0 1.1884 3.6110 0.1536 O 0 0 0 0 0 0 0.1433 1.6151 0.0489 N 0 0 0 0 0 0 -1.2236 2.1133 0.0862 C 0 0 0 0 0 0 -2.2317 0.9590 -0.0013 C 0 0 0 0 0 0 -3.6653 1.4527 0.0338 C 0 0 0 0 0 0 -4.3491 1.5537 1.2595 C 0 0 0 0 0 0 -5.6773 2.0155 1.2901 C 0 0 0 0 0 0 -6.3413 2.3848 0.0936 C 0 0 0 0 0 0 -5.6564 2.2870 -1.1401 C 0 0 0 0 0 0 -4.3179 1.8196 -1.1600 C 0 0 0 0 0 0 -6.3504 2.6616 -2.2725 O 0 0 0 0 0 0 -5.6869 2.6023 -3.5255 C 0 0 0 0 0 0 -7.6417 2.8449 0.0536 O 0 0 0 0 0 0 -8.3552 2.9664 1.2742 C 0 0 0 0 0 0 4.3746 3.3265 0.1121 N 0 0 0 0 0 0 8.6885 -1.4064 1.5970 C 0 0 0 0 0 0 9.1640 1.6989 -2.8544 H 0 0 0 0 0 0 8.4875 3.1706 -2.1457 H 0 0 0 0 0 0 9.9580 2.4668 -1.4733 H 0 0 0 0 0 0 9.8580 0.2996 -0.1905 H 0 0 0 0 0 0 6.0210 -0.8301 1.4198 H 0 0 0 0 0 0 6.2728 2.2562 -1.5768 H 0 0 0 0 0 0 0.3226 0.6217 -0.0059 H 0 0 0 0 0 0 -1.3754 2.6783 1.0078 H 0 0 0 0 0 0 -1.3755 2.8104 -0.7400 H 0 0 0 0 0 0 -2.0762 0.3908 -0.9197 H 0 0 0 0 0 0 -2.0767 0.2599 0.8219 H 0 0 0 0 0 0 -3.8597 1.2794 2.1831 H 0 0 0 0 0 0 -6.1669 2.0782 2.2490 H 0 0 0 0 0 0 -3.7711 1.7363 -2.0861 H 0 0 0 0 0 0 -6.3667 2.9409 -4.3072 H 0 0 0 0 0 0 -4.8123 3.2539 -3.5451 H 0 0 0 0 0 0 -5.3865 1.5826 -3.7697 H 0 0 0 0 0 0 -8.4635 2.0012 1.7706 H 0 0 0 0 0 0 -7.8704 3.6712 1.9511 H 0 0 0 0 0 0 -9.3564 3.3443 1.0678 H 0 0 0 0 0 0 3.7851 4.1475 0.1922 H 0 0 0 0 0 0 5.3637 3.5102 0.2036 H 0 0 0 0 0 0 8.7666 -2.3588 1.0720 H 0 0 0 0 0 0 9.6924 -1.0837 1.8747 H 0 0 0 0 0 0 8.1219 -1.5654 2.5151 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 11 12 2 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 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 26 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 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC02957709 > 54.7002 > 7.79616e-05 > 1 > ZINC02957709-715 $$$$ ZINC02965009 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.8512 0.0014 1.2748 C 0 0 0 0 0 0 -3.7017 0.5086 2.1552 C 0 0 0 0 0 0 -3.5852 2.0436 2.1540 C 0 0 0 0 0 0 -2.3903 2.5343 2.9742 C 0 0 0 0 0 0 -2.2062 2.0988 4.1072 O 0 0 0 0 0 0 -1.5825 3.4190 2.3723 N 0 0 0 0 0 0 -0.3672 3.9724 2.8596 C 0 0 0 0 0 0 -0.2150 4.3351 4.2200 C 0 0 0 0 0 0 0.9756 4.9356 4.6848 C 0 0 0 0 0 0 2.0409 5.1531 3.7816 C 0 0 0 0 0 0 1.9012 4.8001 2.4260 C 0 0 0 0 0 0 0.7011 4.2254 1.9604 C 0 0 0 0 0 0 0.6187 3.7591 0.2197 S 0 0 0 0 0 0 1.6624 4.5032 -0.5040 O 0 0 0 0 0 0 -0.7857 3.8455 -0.2216 O 0 0 0 0 0 0 1.0899 2.0311 0.2502 C 0 0 0 0 0 0 0.0996 1.0357 0.3688 C 0 0 0 0 0 0 0.4767 -0.3199 0.4358 C 0 0 0 0 0 0 1.8409 -0.6774 0.3851 C 0 0 0 0 0 0 2.8281 0.3239 0.2621 C 0 0 0 0 0 0 2.4533 1.6808 0.1974 C 0 0 0 0 0 0 2.2439 -2.1360 0.4555 C 0 0 0 0 0 0 1.1067 5.2974 6.1364 C 0 0 0 0 0 0 0.5728 4.6205 7.0108 O 0 0 0 0 0 0 1.7853 6.4252 6.3841 N 0 0 0 0 0 0 2.0137 6.9832 7.6772 C 0 0 0 0 0 0 2.0579 8.4919 7.7990 C 0 0 0 0 0 0 3.3283 7.6952 7.9181 C 0 0 0 0 0 0 -5.8107 0.3927 1.6147 H 0 0 0 0 0 0 -4.7163 0.2994 0.2346 H 0 0 0 0 0 0 -4.9104 -1.0871 1.3026 H 0 0 0 0 0 0 -2.7642 0.0668 1.8145 H 0 0 0 0 0 0 -3.8489 0.1542 3.1771 H 0 0 0 0 0 0 -4.4885 2.4861 2.5751 H 0 0 0 0 0 0 -3.5065 2.4075 1.1285 H 0 0 0 0 0 0 -1.7835 3.6144 1.3945 H 0 0 0 0 0 0 -1.0182 4.1639 4.9248 H 0 0 0 0 0 0 2.9750 5.5782 4.1208 H 0 0 0 0 0 0 2.7164 4.9677 1.7364 H 0 0 0 0 0 0 -0.9434 1.3126 0.4054 H 0 0 0 0 0 0 -0.2846 -1.0820 0.5265 H 0 0 0 0 0 0 3.8743 0.0562 0.2171 H 0 0 0 0 0 0 3.2029 2.4534 0.1035 H 0 0 0 0 0 0 2.2564 -2.5721 -0.5437 H 0 0 0 0 0 0 3.2374 -2.2471 0.8912 H 0 0 0 0 0 0 1.5442 -2.7040 1.0694 H 0 0 0 0 0 0 2.1312 6.9313 5.5859 H 0 0 0 0 0 0 1.5964 6.4465 8.5297 H 0 0 0 0 0 0 1.9180 9.0858 6.8976 H 0 0 0 0 0 0 1.6539 8.9315 8.7093 H 0 0 0 0 0 0 3.7719 7.6036 8.9081 H 0 0 0 0 0 0 4.0396 7.7558 7.0966 H 0 0 0 0 0 0 1 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 2 0 0 0 4 6 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 23 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 13 15 2 0 0 0 13 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 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 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 26 1 0 0 0 25 47 1 0 0 0 26 28 1 0 0 0 26 27 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 28 52 1 0 0 0 M END > ZINC02965009 > 35.0025 > 9.41004e-05 > 1 > ZINC02965009-716 $$$$ ZINC03003929 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 7.3345 -2.2768 2.8421 C 0 0 0 0 0 0 6.2363 -1.4516 2.4907 O 0 0 0 0 0 0 5.1121 -1.6512 3.3294 C 0 0 0 0 0 0 3.9936 -0.7128 2.8631 C 0 0 0 0 0 0 2.7181 -0.8509 3.7062 C 0 0 0 0 0 0 1.6800 0.0533 3.2304 N 0 0 0 0 0 0 0.4273 0.0746 3.6975 C 0 0 0 0 0 0 0.0597 -0.6494 4.6241 O 0 0 0 0 0 0 -0.4602 1.1223 3.0902 C 0 0 0 0 0 0 -0.4507 1.5134 1.7018 C 0 0 0 0 0 0 -1.3554 2.5083 1.4341 C 0 0 0 0 0 0 -2.2490 2.9735 2.8453 S 0 0 0 0 0 0 -1.4143 1.7934 3.8369 C 0 0 0 0 0 0 -1.6979 1.5686 5.1492 N 0 0 0 0 0 0 -2.3748 2.3225 6.0303 C 0 0 0 0 0 0 -2.9193 3.3952 5.7758 O 0 0 0 0 0 0 -2.4885 1.7231 7.4055 C 0 0 0 0 0 0 -1.4647 0.9046 7.9394 C 0 0 0 0 0 0 -1.5862 0.3665 9.2365 C 0 0 0 0 0 0 -2.7240 0.6408 10.0303 C 0 0 0 0 0 0 -3.7376 1.4706 9.4986 C 0 0 0 0 0 0 -3.6184 2.0093 8.2018 C 0 0 0 0 0 0 -2.8482 0.0755 11.3900 N 0 3 0 0 0 0 -3.8564 0.3385 12.0379 O 0 0 0 0 0 0 -1.9369 -0.6321 11.8083 O 0 5 0 0 0 0 -1.6044 3.1407 0.1040 C 0 0 0 0 0 0 -0.5007 2.7983 -0.9105 C 0 0 0 0 0 0 -0.0877 1.3185 -0.8110 C 0 0 0 0 0 0 0.4176 0.9508 0.5992 C 0 0 0 0 0 0 7.6720 -2.0744 3.8595 H 0 0 0 0 0 0 7.0766 -3.3338 2.7624 H 0 0 0 0 0 0 8.1687 -2.0835 2.1675 H 0 0 0 0 0 0 5.3745 -1.4398 4.3675 H 0 0 0 0 0 0 4.7816 -2.6899 3.2745 H 0 0 0 0 0 0 3.7695 -0.9232 1.8165 H 0 0 0 0 0 0 4.3555 0.3155 2.9038 H 0 0 0 0 0 0 2.9307 -0.6316 4.7542 H 0 0 0 0 0 0 2.3508 -1.8783 3.6651 H 0 0 0 0 0 0 1.9169 0.7308 2.5230 H 0 0 0 0 0 0 -1.3221 0.7066 5.5218 H 0 0 0 0 0 0 -0.5738 0.6853 7.3676 H 0 0 0 0 0 0 -0.7958 -0.2592 9.6263 H 0 0 0 0 0 0 -4.6136 1.7004 10.0885 H 0 0 0 0 0 0 -4.4005 2.6480 7.8134 H 0 0 0 0 0 0 -1.6944 4.2225 0.2103 H 0 0 0 0 0 0 -2.5652 2.7893 -0.2742 H 0 0 0 0 0 0 0.3741 3.4175 -0.7075 H 0 0 0 0 0 0 -0.8265 3.0476 -1.9210 H 0 0 0 0 0 0 0.6707 1.0785 -1.5569 H 0 0 0 0 0 0 -0.9561 0.7022 -1.0485 H 0 0 0 0 0 0 0.4877 -0.1351 0.6765 H 0 0 0 0 0 0 1.4324 1.3342 0.7077 H 0 0 0 0 0 0 1 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 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 37 1 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 9 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 29 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 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 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 2 0 0 0 23 25 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03003929 > 26.0119 > 8.15851e-05 > 1 > ZINC03003929-717 $$$$ ZINC03020000 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 12.6195 -6.0157 -7.7629 C 0 0 0 0 0 0 12.3134 -4.5321 -7.5420 C 0 0 0 0 0 0 11.5941 -4.3801 -6.3306 O 0 0 0 0 0 0 11.2341 -3.1503 -5.9357 C 0 0 0 0 0 0 11.4522 -2.1125 -6.5623 O 0 0 0 0 0 0 10.4755 -3.1733 -4.6077 C 0 0 0 0 0 0 10.3623 -1.5330 -3.8255 S 0 0 0 0 0 0 9.3473 -1.7829 -2.4019 C 0 0 0 0 0 0 7.9605 -1.5781 -2.5452 C 0 0 0 0 0 0 7.0979 -1.7182 -1.4416 C 0 0 0 0 0 0 7.6196 -2.0511 -0.1716 C 0 0 0 0 0 0 9.0077 -2.2687 -0.0357 C 0 0 0 0 0 0 9.8830 -2.1426 -1.1371 C 0 0 0 0 0 0 11.3191 -2.3867 -0.9248 N 0 3 0 0 0 0 11.8595 -1.7936 0.0032 O 0 0 0 0 0 0 11.8807 -3.2147 -1.6348 O 0 5 0 0 0 0 6.7225 -2.2217 1.0195 C 0 0 0 0 0 0 6.9953 -3.0238 1.9084 O 0 0 0 0 0 0 5.6649 -1.4075 1.0688 N 0 0 0 0 0 0 4.7006 -1.3911 2.1559 C 0 0 0 0 0 0 3.4626 -0.5998 1.7792 C 0 0 0 0 0 0 2.7340 -0.9381 0.6075 C 0 0 0 0 0 0 1.5817 -0.2078 0.2365 C 0 0 0 0 0 0 1.1872 0.8554 1.0632 C 0 0 0 0 0 0 1.8903 1.1856 2.2030 C 0 0 0 0 0 0 3.0370 0.4768 2.5945 C 0 0 0 0 0 0 1.2976 2.2429 2.8125 O 0 0 0 0 0 0 0.1868 2.5712 2.0176 C 0 0 0 0 0 0 0.1306 1.6946 0.9212 O 0 0 0 0 0 0 13.1745 -6.1627 -8.6894 H 0 0 0 0 0 0 13.2197 -6.4173 -6.9462 H 0 0 0 0 0 0 11.7016 -6.6004 -7.8261 H 0 0 0 0 0 0 11.7261 -4.1401 -8.3738 H 0 0 0 0 0 0 13.2410 -3.9592 -7.4966 H 0 0 0 0 0 0 10.9702 -3.8674 -3.9291 H 0 0 0 0 0 0 9.4709 -3.5538 -4.7885 H 0 0 0 0 0 0 7.5575 -1.3058 -3.5105 H 0 0 0 0 0 0 6.0366 -1.5718 -1.5834 H 0 0 0 0 0 0 9.4142 -2.5416 0.9289 H 0 0 0 0 0 0 5.5439 -0.7321 0.3317 H 0 0 0 0 0 0 5.1706 -0.9704 3.0465 H 0 0 0 0 0 0 4.4008 -2.4104 2.4083 H 0 0 0 0 0 0 3.0545 -1.7669 -0.0075 H 0 0 0 0 0 0 1.0179 -0.4572 -0.6503 H 0 0 0 0 0 0 3.5705 0.7557 3.4914 H 0 0 0 0 0 0 0.2819 3.5977 1.6613 H 0 0 0 0 0 0 -0.7257 2.4777 2.6077 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 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 37 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 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 M CHG 2 14 1 16 -1 M END > ZINC03020000 > 18.8991 > 6.97272e-05 > 1 > ZINC03020000-718 $$$$ ZINC03027515 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.4594 2.1067 -2.9954 C 0 0 0 0 0 0 0.3549 3.0852 -1.8158 C 0 0 0 0 0 0 0.5278 2.4129 -0.4411 C 0 0 1 0 0 0 1.5199 1.9552 -0.4145 H 0 0 0 0 0 0 0.4432 3.4353 0.7023 C 0 0 0 0 0 0 -0.4805 1.3733 -0.2617 N 0 0 0 0 0 0 -0.3083 0.2370 0.4260 C 0 0 0 0 0 0 0.7376 -0.0600 0.9975 O 0 0 0 0 0 0 -1.4752 -0.7056 0.4045 C 0 0 0 0 0 0 -2.8011 -0.2244 0.4901 C 0 0 0 0 0 0 -3.8812 -1.1279 0.4987 C 0 0 0 0 0 0 -3.6476 -2.5168 0.4307 C 0 0 0 0 0 0 -2.3221 -3.0146 0.3374 C 0 0 0 0 0 0 -1.2450 -2.0965 0.3435 C 0 0 0 0 0 0 -2.0888 -4.4156 0.3001 N 0 0 0 0 0 0 -1.1810 -5.0751 -0.4332 C 0 0 0 0 0 0 -0.3832 -4.5249 -1.1884 O 0 0 0 0 0 0 -1.1992 -6.6001 -0.3231 C 0 0 0 0 0 0 -1.1660 -7.2820 -1.6996 C 0 0 0 0 0 0 -5.0853 -3.6057 0.3924 S 0 0 0 0 0 0 -4.7089 -4.9030 0.9837 O 0 0 0 0 0 0 -6.2388 -2.8626 0.9256 O 0 0 0 0 0 0 -5.3483 -3.8470 -1.3630 C 0 0 0 0 0 0 -6.1480 -2.9344 -2.0786 C 0 0 0 0 0 0 -6.3238 -3.0996 -3.4669 C 0 0 0 0 0 0 -5.6953 -4.1713 -4.1368 C 0 0 0 0 0 0 -4.8959 -5.0824 -3.4140 C 0 0 0 0 0 0 -4.7211 -4.9208 -2.0256 C 0 0 0 0 0 0 -5.8848 -4.3496 -5.6291 C 0 0 0 0 0 0 1.4116 1.5751 -2.9803 H 0 0 0 0 0 0 -0.3365 1.3620 -2.9788 H 0 0 0 0 0 0 0.3923 2.6365 -3.9458 H 0 0 0 0 0 0 -0.6028 3.6056 -1.8615 H 0 0 0 0 0 0 1.1195 3.8547 -1.9334 H 0 0 0 0 0 0 1.2044 4.2085 0.5929 H 0 0 0 0 0 0 -0.5291 3.9275 0.7330 H 0 0 0 0 0 0 0.6064 2.9566 1.6690 H 0 0 0 0 0 0 -1.3553 1.4830 -0.7471 H 0 0 0 0 0 0 -2.9977 0.8354 0.5696 H 0 0 0 0 0 0 -4.8946 -0.7590 0.5683 H 0 0 0 0 0 0 -0.2238 -2.4526 0.3025 H 0 0 0 0 0 0 -2.7828 -4.9842 0.7785 H 0 0 0 0 0 0 -0.3329 -6.9082 0.2628 H 0 0 0 0 0 0 -2.0826 -6.9277 0.2266 H 0 0 0 0 0 0 -2.0157 -6.9801 -2.3126 H 0 0 0 0 0 0 -0.2559 -7.0263 -2.2443 H 0 0 0 0 0 0 -1.1956 -8.3667 -1.5973 H 0 0 0 0 0 0 -6.6262 -2.1169 -1.5581 H 0 0 0 0 0 0 -6.9427 -2.4020 -4.0134 H 0 0 0 0 0 0 -4.4145 -5.9075 -3.9201 H 0 0 0 0 0 0 -4.1120 -5.6169 -1.4687 H 0 0 0 0 0 0 -6.7299 -5.0100 -5.8250 H 0 0 0 0 0 0 -6.0762 -3.3933 -6.1169 H 0 0 0 0 0 0 -4.9954 -4.7858 -6.0850 H 0 0 0 0 0 0 1 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 1 0 0 0 6 38 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 20 1 0 0 0 13 14 1 0 0 0 13 15 1 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 18 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 19 47 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 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 29 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03027515 > 3_R_6_2_5_4 > 11.3955 > 8.27456e-05 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03027515-719 $$$$ ZINC03052121 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.8380 15.5311 -2.3253 C 0 0 0 0 0 0 1.9836 14.2922 -3.2124 C 0 0 0 0 0 0 1.7381 13.1334 -2.4329 O 0 0 0 0 0 0 1.8066 11.9208 -3.0044 C 0 0 0 0 0 0 2.0843 11.7398 -4.1929 O 0 0 0 0 0 0 1.5171 10.8403 -2.0388 C 0 0 0 0 0 0 1.5329 9.5677 -2.5022 C 0 0 0 0 0 0 1.2325 8.3660 -1.7319 C 0 0 0 0 0 0 2.0378 7.2737 -1.7962 C 0 0 0 0 0 0 3.1963 7.3176 -2.5508 N 0 0 0 0 0 0 1.7334 6.1064 -1.1125 N 0 0 0 0 0 0 2.7286 5.3726 -0.3302 C 0 0 0 0 0 0 2.9649 3.9494 -0.8767 C 0 0 0 0 0 0 1.7048 3.2191 -1.0330 N 0 0 0 0 0 0 0.7251 3.9551 -1.8360 C 0 0 0 0 0 0 0.4773 5.3708 -1.2804 C 0 0 0 0 0 0 1.4118 2.1028 -0.3257 C 0 0 0 0 0 0 0.1251 1.9020 0.2212 C 0 0 0 0 0 0 -0.1667 0.7386 0.9581 C 0 0 0 0 0 0 0.8129 -0.2506 1.1654 C 0 0 0 0 0 0 2.1037 -0.0534 0.6184 C 0 0 0 0 0 0 2.3959 1.1119 -0.1168 C 0 0 0 0 0 0 0.4391 -1.3560 1.8970 O 0 0 0 0 0 0 1.4088 -2.3679 2.1249 C 0 0 0 0 0 0 0.0238 8.3543 -0.9566 C 0 0 0 0 0 0 -0.9888 8.3711 -0.3945 N 0 0 0 0 0 0 1.2499 11.0880 -0.6578 C 0 0 0 0 0 0 1.0679 11.2595 0.4728 N 0 0 0 0 0 0 2.5478 15.5070 -1.4980 H 0 0 0 0 0 0 2.0210 16.4412 -2.8966 H 0 0 0 0 0 0 0.8343 15.5965 -1.9046 H 0 0 0 0 0 0 2.9877 14.2485 -3.6371 H 0 0 0 0 0 0 1.2769 14.3380 -4.0425 H 0 0 0 0 0 0 1.7568 9.4020 -3.5461 H 0 0 0 0 0 0 3.7316 6.4808 -2.7334 H 0 0 0 0 0 0 3.4539 8.1220 -3.1054 H 0 0 0 0 0 0 2.3745 5.3125 0.6998 H 0 0 0 0 0 0 3.6692 5.9237 -0.2960 H 0 0 0 0 0 0 3.6489 3.4274 -0.2075 H 0 0 0 0 0 0 3.4589 4.0031 -1.8473 H 0 0 0 0 0 0 1.1135 4.0348 -2.8522 H 0 0 0 0 0 0 -0.2154 3.4110 -1.9245 H 0 0 0 0 0 0 -0.0288 5.3114 -0.3156 H 0 0 0 0 0 0 -0.1939 5.9041 -1.9542 H 0 0 0 0 0 0 -0.6494 2.6439 0.1023 H 0 0 0 0 0 0 -1.1542 0.6040 1.3740 H 0 0 0 0 0 0 2.8887 -0.7822 0.7443 H 0 0 0 0 0 0 3.3836 1.2267 -0.5363 H 0 0 0 0 0 0 2.2631 -1.9829 2.6833 H 0 0 0 0 0 0 0.9622 -3.1672 2.7163 H 0 0 0 0 0 0 1.7556 -2.8058 1.1880 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 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 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 35 1 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 12 37 1 0 0 0 12 38 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 17 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 43 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 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 3 0 0 0 27 28 3 0 0 0 M END > ZINC03052121 > 49.9181 > 5.13142e-05 > 1 > ZINC03052121-720 $$$$ ZINC03059457 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.5853 -5.7716 3.6147 C 0 0 0 0 0 0 0.0041 -4.8299 2.5795 C 0 0 0 0 0 0 0.7169 -4.5548 1.3951 C 0 0 0 0 0 0 0.1711 -3.6851 0.4311 C 0 0 0 0 0 0 -1.0842 -3.0806 0.6524 C 0 0 0 0 0 0 -1.7985 -3.3352 1.8456 C 0 0 0 0 0 0 -1.2492 -4.2207 2.7999 C 0 0 0 0 0 0 -3.0878 -2.6934 2.1233 N 0 3 0 0 0 0 -4.0334 -3.4238 2.3940 O 0 0 0 0 0 0 -3.1191 -1.4670 2.1693 O 0 5 0 0 0 0 -1.7618 -2.0271 -0.6357 S 0 0 0 0 0 0 -3.1929 -2.3229 -0.7755 O 0 0 0 0 0 0 -0.8705 -2.0736 -1.8035 O 0 0 0 0 0 0 -1.6366 -0.4498 0.0173 N 0 0 2 0 0 0 -0.3131 0.1288 0.2241 C 0 0 0 0 0 0 -0.4385 1.5940 0.6649 C 0 0 0 0 0 0 0.8716 2.1480 0.9309 N 0 0 0 0 0 0 1.4707 2.7378 -0.0228 C 0 0 0 0 0 0 2.8096 3.3571 0.0817 C 0 0 0 0 0 0 3.5297 3.3502 1.2955 C 0 0 0 0 0 0 4.8044 3.9437 1.3794 C 0 0 0 0 0 0 5.3957 4.5598 0.2512 C 0 0 0 0 0 0 4.6686 4.5628 -0.9629 C 0 0 0 0 0 0 3.3931 3.9703 -1.0460 C 0 0 0 0 0 0 6.6254 5.1321 0.3309 N 0 0 0 0 0 0 7.4089 5.4975 -0.8471 C 0 0 0 0 0 0 7.2765 5.4361 1.6032 C 0 0 0 0 0 0 1.2067 -5.2203 4.3210 H 0 0 0 0 0 0 -0.2043 -6.2755 4.1735 H 0 0 0 0 0 0 1.2011 -6.5381 3.1428 H 0 0 0 0 0 0 1.6787 -5.0152 1.2153 H 0 0 0 0 0 0 0.7087 -3.4875 -0.4855 H 0 0 0 0 0 0 -1.8003 -4.4207 3.7083 H 0 0 0 0 0 0 -2.2737 -0.3442 0.8112 H 0 0 0 0 0 0 0.2557 0.0549 -0.7044 H 0 0 0 0 0 0 0.2222 -0.4508 0.9773 H 0 0 0 0 0 0 -0.9879 2.1683 -0.0866 H 0 0 0 0 0 0 -1.0357 1.6569 1.5758 H 0 0 0 0 0 0 0.9986 2.8102 -1.0077 H 0 0 0 0 0 0 3.1030 2.8849 2.1727 H 0 0 0 0 0 0 5.3200 3.9055 2.3263 H 0 0 0 0 0 0 5.0713 5.0288 -1.8488 H 0 0 0 0 0 0 2.8644 3.9927 -1.9877 H 0 0 0 0 0 0 7.0258 6.4179 -1.2895 H 0 0 0 0 0 0 8.4615 5.6524 -0.6071 H 0 0 0 0 0 0 7.3677 4.7093 -1.6002 H 0 0 0 0 0 0 7.6853 4.5284 2.0489 H 0 0 0 0 0 0 8.0926 6.1502 1.4858 H 0 0 0 0 0 0 6.5679 5.8765 2.3060 H 0 0 0 0 0 0 1 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 11 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 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 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 2 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 25 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 26 44 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 27 49 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03059457 > -29.1593 > 8.32651e-05 > 1 > 14_S_11_15_34 > 14_S_11_15_34 > ZINC03059457-721 $$$$ ZINC03069068 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -6.4086 1.1926 -0.5126 C 0 0 0 0 0 0 -4.9582 0.6999 -0.4570 C 0 0 0 0 0 0 -3.9496 1.8534 -0.4038 C 0 0 0 0 0 0 -2.6381 1.3207 -0.3534 O 0 0 0 0 0 0 -1.5808 2.1566 -0.2926 C 0 0 0 0 0 0 -1.7149 3.3815 -0.2827 O 0 0 0 0 0 0 -0.2633 1.4344 -0.2362 C 0 0 0 0 0 0 -0.2427 0.0280 -0.4275 C 0 0 0 0 0 0 0.9601 -0.6976 -0.3851 C 0 0 0 0 0 0 2.1713 -0.0289 -0.1535 C 0 0 0 0 0 0 2.1704 1.3622 0.0378 C 0 0 0 0 0 0 0.9728 2.1101 0.0046 C 0 0 0 0 0 0 1.0997 3.5679 0.2148 C 0 0 0 0 0 0 1.5154 4.3300 -0.8982 C 0 0 0 0 0 0 1.6577 5.7255 -0.8190 C 0 0 0 0 0 0 1.3886 6.4001 0.3884 C 0 0 0 0 0 0 0.9799 5.6436 1.5087 C 0 0 0 0 0 0 0.8291 4.2325 1.4494 C 0 0 0 0 0 0 0.3847 3.4949 2.6826 C 0 0 0 0 0 0 0.4057 2.2714 2.8195 O 0 0 0 0 0 0 -0.0533 4.3201 3.6548 O 0 0 0 0 0 0 -0.5170 3.7769 4.8781 C 0 0 0 0 0 0 -0.9636 4.9202 5.7968 C 0 0 0 0 0 0 -1.4828 4.4166 7.1481 C 0 0 0 0 0 0 1.5339 7.8684 0.4788 N 0 3 0 0 0 0 1.2934 8.4113 1.5529 O 0 0 0 0 0 0 1.8931 8.4781 -0.5237 O 0 5 0 0 0 0 0.9514 -2.0238 -0.5685 N 0 0 0 0 0 0 -6.5827 1.8072 -1.3965 H 0 0 0 0 0 0 -7.1037 0.3533 -0.5497 H 0 0 0 0 0 0 -6.6561 1.7902 0.3653 H 0 0 0 0 0 0 -4.7531 0.0778 -1.3290 H 0 0 0 0 0 0 -4.8257 0.0610 0.4169 H 0 0 0 0 0 0 -4.1298 2.4736 0.4757 H 0 0 0 0 0 0 -4.0554 2.4905 -1.2834 H 0 0 0 0 0 0 -1.1579 -0.5132 -0.6153 H 0 0 0 0 0 0 3.1058 -0.5691 -0.1199 H 0 0 0 0 0 0 3.1081 1.8664 0.2196 H 0 0 0 0 0 0 1.7187 3.8322 -1.8359 H 0 0 0 0 0 0 1.9709 6.2786 -1.6928 H 0 0 0 0 0 0 0.7824 6.1750 2.4282 H 0 0 0 0 0 0 -1.3489 3.0969 4.6879 H 0 0 0 0 0 0 0.2791 3.1993 5.3507 H 0 0 0 0 0 0 -0.1285 5.6024 5.9609 H 0 0 0 0 0 0 -1.7436 5.5004 5.3022 H 0 0 0 0 0 0 -2.3428 3.7585 7.0199 H 0 0 0 0 0 0 -0.7126 3.8613 7.6846 H 0 0 0 0 0 0 -1.7931 5.2490 7.7804 H 0 0 0 0 0 0 0.0795 -2.5321 -0.5483 H 0 0 0 0 0 0 1.7760 -2.5678 -0.3603 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 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 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 36 1 0 0 0 9 10 1 0 0 0 9 28 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 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 25 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 22 23 1 0 0 0 22 42 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 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03069068 > 10.9615 > 7.74216e-05 > 1 > ZINC03069068-722 $$$$ ZINC03087628 3D Structure written by MMmdl. 52 52 0 0 1 0 999 V2000 -0.0147 5.8291 -2.2238 C 0 0 0 0 0 0 -0.0365 4.3248 -2.5068 C 0 0 0 0 0 0 0.0881 3.6205 -1.2843 O 0 0 0 0 0 0 0.0984 2.2816 -1.3049 C 0 0 0 0 0 0 -0.0348 1.5741 -2.3053 O 0 0 0 0 0 0 0.2526 1.6594 0.0851 C 0 0 1 0 0 0 1.0392 2.2203 0.5897 H 0 0 0 0 0 0 -1.0619 1.7789 0.8910 C 0 0 0 0 0 0 -0.9655 1.3627 2.3766 C 0 0 0 0 0 0 -0.0833 2.3116 3.2070 C 0 0 0 0 0 0 -2.3642 1.2603 3.0036 C 0 0 0 0 0 0 0.6549 0.2552 -0.0250 N 0 0 2 0 0 0 2.3299 -0.0843 0.0209 S 0 0 0 0 0 0 2.4822 -1.5040 -0.3216 O 0 0 0 0 0 0 3.0105 0.9643 -0.7527 O 0 0 0 0 0 0 2.7204 0.1343 1.7545 C 0 0 0 0 0 0 3.6235 1.1365 2.1559 C 0 0 0 0 0 0 3.8814 1.3326 3.5273 C 0 0 0 0 0 0 3.2289 0.5404 4.4976 C 0 0 0 0 0 0 2.3380 -0.4790 4.0799 C 0 0 0 0 0 0 2.0848 -0.6796 2.7089 C 0 0 0 0 0 0 3.5301 0.7951 5.8593 N 0 0 0 0 0 0 2.7730 0.4791 6.9738 C 0 0 0 0 0 0 1.6895 -0.1013 7.0072 O 0 0 0 0 0 0 3.4228 0.9331 8.0505 O 0 0 0 0 0 0 2.8534 0.7372 9.3345 C 0 0 0 0 0 0 3.7789 1.3378 10.3966 C 0 0 0 0 0 0 -0.1085 6.3981 -3.1487 H 0 0 0 0 0 0 -0.8369 6.1170 -1.5685 H 0 0 0 0 0 0 0.9187 6.1233 -1.7434 H 0 0 0 0 0 0 0.7831 4.0550 -3.1749 H 0 0 0 0 0 0 -0.9685 4.0477 -3.0019 H 0 0 0 0 0 0 -1.4328 2.8042 0.8396 H 0 0 0 0 0 0 -1.8225 1.1709 0.3979 H 0 0 0 0 0 0 -0.5269 0.3657 2.4233 H 0 0 0 0 0 0 -0.4688 3.3314 3.1925 H 0 0 0 0 0 0 -0.0384 1.9897 4.2484 H 0 0 0 0 0 0 0.9433 2.3384 2.8452 H 0 0 0 0 0 0 -2.9874 0.5449 2.4658 H 0 0 0 0 0 0 -2.3073 0.9240 4.0397 H 0 0 0 0 0 0 -2.8781 2.2222 2.9948 H 0 0 0 0 0 0 0.3028 -0.0940 -0.9185 H 0 0 0 0 0 0 4.1068 1.7528 1.4119 H 0 0 0 0 0 0 4.5729 2.1070 3.8261 H 0 0 0 0 0 0 1.8385 -1.1194 4.7919 H 0 0 0 0 0 0 1.3969 -1.4446 2.3791 H 0 0 0 0 0 0 4.3558 1.3325 6.0682 H 0 0 0 0 0 0 1.8712 1.2103 9.3796 H 0 0 0 0 0 0 2.7121 -0.3292 9.5175 H 0 0 0 0 0 0 4.7603 0.8635 10.3748 H 0 0 0 0 0 0 3.9172 2.4073 10.2369 H 0 0 0 0 0 0 3.3631 1.1998 11.3947 H 0 0 0 0 0 0 1 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 8 1 0 0 0 6 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 11 1 0 0 0 9 35 1 0 0 0 10 36 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 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 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 22 1 0 0 0 20 21 1 0 0 0 20 45 1 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 25 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03087628 > 6_R_12_4_8_7 > -43.8972 > 6.20611e-05 > 1 > 6_R_12_4_8_7 > 12_R_13_6_42 > 6_R_12_4_8_7 > 12_R_13_6_42 > ZINC03087628-723 $$$$ ZINC03088414 3D Structure written by MMmdl. 52 52 0 0 1 0 999 V2000 2.3322 1.5609 0.4046 C 0 0 0 0 0 0 0.8759 1.9099 0.1785 C 0 0 0 0 0 0 -0.0987 0.8948 0.1501 C 0 0 0 0 0 0 -1.4560 1.2146 -0.0558 C 0 0 0 0 0 0 -1.8454 2.5661 -0.2249 C 0 0 0 0 0 0 -0.8594 3.5882 -0.2285 C 0 0 0 0 0 0 0.4929 3.2506 -0.0150 C 0 0 0 0 0 0 -1.2106 5.0465 -0.4726 C 0 0 0 0 0 0 -3.2145 2.8423 -0.4651 N 0 0 0 0 0 0 -4.0429 3.5383 0.3291 C 0 0 0 0 0 0 -3.6819 4.1748 1.3163 O 0 0 0 0 0 0 -5.5204 3.5444 -0.0752 C 0 0 0 0 0 0 -6.0658 2.2683 -0.7054 C 0 0 0 0 0 0 -6.2492 1.1454 0.0144 C 0 0 0 0 0 0 -6.3569 2.3733 -2.0576 N 0 0 0 0 0 0 -6.8203 1.3016 -2.8172 N 0 0 0 0 0 0 -6.9134 1.3801 -4.1474 C 0 0 0 0 0 0 -6.5975 2.3798 -4.7988 O 0 0 0 0 0 0 -7.4596 0.1025 -4.8349 C 0 0 0 0 0 0 -7.7848 -0.8842 -4.1709 O 0 0 0 0 0 0 -7.5361 0.1788 -6.1652 N 0 0 0 0 0 0 -8.0037 -0.8740 -7.0521 C 0 0 0 0 0 0 -8.6073 -0.2474 -8.3119 C 0 0 0 0 0 0 -7.6459 0.6318 -8.8759 O 0 0 0 0 0 0 -8.1150 1.2733 -10.0498 C 0 0 0 0 0 0 -2.4857 0.0973 -0.0735 C 0 0 0 0 0 0 2.8504 2.3710 0.9186 H 0 0 0 0 0 0 2.4276 0.6621 1.0143 H 0 0 0 0 0 0 2.8291 1.3848 -0.5496 H 0 0 0 0 0 0 0.1985 -0.1343 0.2905 H 0 0 0 0 0 0 1.2440 4.0270 -0.0055 H 0 0 0 0 0 0 -1.9857 5.1442 -1.2322 H 0 0 0 0 0 0 -1.5677 5.5059 0.4492 H 0 0 0 0 0 0 -0.3420 5.6087 -0.8148 H 0 0 0 0 0 0 -3.6646 2.2865 -1.1749 H 0 0 0 0 0 0 -6.1135 3.7645 0.8139 H 0 0 0 0 0 0 -5.6708 4.3926 -0.7440 H 0 0 0 0 0 0 -6.6379 0.2325 -0.4111 H 0 0 0 0 0 0 -6.0077 1.1245 1.0684 H 0 0 0 0 0 0 -6.2241 3.2392 -2.5738 H 0 0 0 0 0 0 -7.1161 0.4660 -2.3300 H 0 0 0 0 0 0 -7.2262 1.0452 -6.5899 H 0 0 0 0 0 0 -7.1602 -1.5134 -7.3148 H 0 0 0 0 0 0 -8.7441 -1.5052 -6.5567 H 0 0 0 0 0 0 -8.8788 -1.0270 -9.0255 H 0 0 0 0 0 0 -9.5170 0.3007 -8.0601 H 0 0 0 0 0 0 -8.3610 0.5473 -10.8260 H 0 0 0 0 0 0 -8.9988 1.8786 -9.8434 H 0 0 0 0 0 0 -7.3407 1.9333 -10.4411 H 0 0 0 0 0 0 -3.2368 0.2644 0.6992 H 0 0 0 0 0 0 -2.9858 0.0528 -1.0410 H 0 0 0 0 0 0 -2.0254 -0.8732 0.1125 H 0 0 0 0 0 0 1 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 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 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 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 17 1 0 0 0 16 41 1 0 0 0 17 18 2 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 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 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 M END > ZINC03088414 > -4.52931 > 0.000107294 > 1 > ZINC03088414-724 $$$$ ZINC03111541 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -5.0376 0.8505 3.9155 C 0 0 0 0 0 0 -3.5940 0.3853 3.6911 C 0 0 0 0 0 0 -2.5879 1.5449 3.7190 C 0 0 0 0 0 0 -1.1612 1.0669 3.5082 C 0 0 0 0 0 0 -0.3665 0.7612 4.6311 C 0 0 0 0 0 0 0.9661 0.3198 4.4942 C 0 0 0 0 0 0 1.4979 0.1718 3.1893 C 0 0 0 0 0 0 0.7046 0.4838 2.0614 C 0 0 0 0 0 0 -0.6335 0.9231 2.2062 C 0 0 0 0 0 0 -1.4581 1.2269 1.1429 O 0 0 0 0 0 0 -0.9958 0.9453 -0.1699 C 0 0 0 0 0 0 2.8096 -0.2084 3.0223 O 0 0 0 0 0 0 3.1018 -1.4084 2.4782 C 0 0 0 0 0 0 2.3025 -2.2017 1.9813 O 0 0 0 0 0 0 4.5897 -1.7155 2.5277 C 0 0 0 0 0 0 1.7638 0.0435 5.7082 C 0 0 0 0 0 0 2.0421 1.0199 6.6934 C 0 0 0 0 0 0 2.7826 0.5566 7.7957 C 0 0 0 0 0 0 3.2014 -0.7148 7.9115 N 0 0 0 0 0 0 2.8808 -1.5154 6.9213 C 0 0 0 0 0 0 2.1887 -1.2288 5.8432 N 0 0 0 0 0 0 3.3134 -2.7936 7.0239 N 0 0 0 0 0 0 1.6106 2.4267 6.6035 C 0 0 0 0 0 0 2.0008 3.2343 5.5000 C 0 0 0 0 0 0 1.5846 4.5801 5.3912 C 0 0 0 0 0 0 0.7751 5.0985 6.4119 C 0 0 0 0 0 0 0.3947 4.3296 7.4900 C 0 0 0 0 0 0 0.7965 2.9907 7.6186 C 0 0 0 0 0 0 -0.3812 5.0673 8.3239 O 0 0 0 0 0 0 -0.4784 6.3382 7.7329 C 0 0 0 0 0 0 0.2520 6.3444 6.5331 O 0 0 0 0 0 0 -5.1499 1.3387 4.8839 H 0 0 0 0 0 0 -5.3478 1.5568 3.1447 H 0 0 0 0 0 0 -5.7264 0.0058 3.8874 H 0 0 0 0 0 0 -3.5258 -0.1298 2.7317 H 0 0 0 0 0 0 -3.3280 -0.3482 4.4532 H 0 0 0 0 0 0 -2.6505 2.0712 4.6723 H 0 0 0 0 0 0 -2.8402 2.2818 2.9553 H 0 0 0 0 0 0 -0.7769 0.8741 5.6239 H 0 0 0 0 0 0 1.1515 0.3706 1.0863 H 0 0 0 0 0 0 -0.7364 -0.1082 -0.2853 H 0 0 0 0 0 0 -0.1341 1.5615 -0.4290 H 0 0 0 0 0 0 -1.7872 1.1695 -0.8850 H 0 0 0 0 0 0 5.1597 -0.9072 2.0710 H 0 0 0 0 0 0 4.9099 -1.8311 3.5631 H 0 0 0 0 0 0 4.8027 -2.6405 1.9925 H 0 0 0 0 0 0 3.0484 1.2230 8.6032 H 0 0 0 0 0 0 2.8623 -3.4634 6.4233 H 0 0 0 0 0 0 3.6101 -3.0906 7.9378 H 0 0 0 0 0 0 2.6254 2.8211 4.7208 H 0 0 0 0 0 0 1.8771 5.1921 4.5510 H 0 0 0 0 0 0 0.4744 2.4131 8.4725 H 0 0 0 0 0 0 -0.0731 7.0896 8.4117 H 0 0 0 0 0 0 -1.5245 6.5665 7.5254 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 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 16 1 0 0 0 7 8 2 0 0 0 7 12 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 21 2 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 47 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 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 52 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03111541 > -87.3906 > 9.08229e-05 > 1 > ZINC03111541-725 $$$$ ZINC03127929 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.4960 4.2467 6.6553 C 0 0 0 0 0 0 -7.0796 3.6593 6.6141 C 0 0 0 0 0 0 -6.2571 4.3923 5.7161 O 0 0 0 0 0 0 -6.1838 4.0580 4.4105 C 0 0 0 0 0 0 -6.8245 3.1103 3.9466 O 0 0 0 0 0 0 -5.3068 4.9360 3.6147 C 0 0 0 0 0 0 -4.3137 5.8504 4.1354 C 0 0 0 0 0 0 -3.6756 6.5530 3.1428 C 0 0 0 0 0 0 -4.2488 6.1280 1.5645 S 0 0 0 0 0 0 -5.3565 4.9563 2.2303 C 0 0 0 0 0 0 -6.1712 4.2108 1.3739 N 0 0 0 0 0 0 -5.8379 3.7900 -0.2640 S 0 0 0 0 0 0 -5.8148 5.0504 -1.0204 O 0 0 0 0 0 0 -6.8032 2.7265 -0.5748 O 0 0 0 0 0 0 -4.1947 3.0791 -0.1902 C 0 0 0 0 0 0 -4.0162 1.8282 0.4278 C 0 0 0 0 0 0 -2.7260 1.2684 0.5105 C 0 0 0 0 0 0 -1.6112 1.9589 -0.0147 C 0 0 0 0 0 0 -1.8055 3.2130 -0.6460 C 0 0 0 0 0 0 -3.0962 3.7715 -0.7322 C 0 0 0 0 0 0 -0.3453 1.3286 0.0996 N 0 0 0 0 0 0 0.9130 1.8856 -0.0491 C 0 0 0 0 0 0 1.1962 3.0517 -0.3162 O 0 0 0 0 0 0 1.8114 0.9211 0.1626 O 0 0 0 0 0 0 3.1906 1.2345 0.0682 C 0 0 0 0 0 0 -2.6080 7.5801 3.3318 C 0 0 0 0 0 0 -2.5423 8.0716 4.7855 C 0 0 0 0 0 0 -2.6492 6.8951 5.7708 C 0 0 0 0 0 0 -3.9532 6.0909 5.5857 C 0 0 0 0 0 0 -9.1160 3.7109 7.3739 H 0 0 0 0 0 0 -8.4775 5.2970 6.9471 H 0 0 0 0 0 0 -8.9819 4.1760 5.6817 H 0 0 0 0 0 0 -7.1063 2.5998 6.3540 H 0 0 0 0 0 0 -6.6331 3.7213 7.6066 H 0 0 0 0 0 0 -6.8518 3.6003 1.8044 H 0 0 0 0 0 0 -4.8729 1.3101 0.8336 H 0 0 0 0 0 0 -2.6014 0.3071 0.9874 H 0 0 0 0 0 0 -0.9838 3.7646 -1.0775 H 0 0 0 0 0 0 -3.2494 4.7300 -1.2067 H 0 0 0 0 0 0 -0.3279 0.3589 0.3707 H 0 0 0 0 0 0 3.4382 1.5989 -0.9297 H 0 0 0 0 0 0 3.4653 1.9999 0.7954 H 0 0 0 0 0 0 3.7891 0.3455 0.2654 H 0 0 0 0 0 0 -1.6485 7.1439 3.0513 H 0 0 0 0 0 0 -2.7706 8.4230 2.6589 H 0 0 0 0 0 0 -1.6263 8.6397 4.9515 H 0 0 0 0 0 0 -3.3701 8.7579 4.9696 H 0 0 0 0 0 0 -1.7994 6.2318 5.6037 H 0 0 0 0 0 0 -2.5663 7.2438 6.8006 H 0 0 0 0 0 0 -3.8512 5.1470 6.1217 H 0 0 0 0 0 0 -4.7672 6.6319 6.0698 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 10 2 0 0 0 6 7 1 0 0 0 7 29 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 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 14 2 0 0 0 12 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 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 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 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 > ZINC03127929 > -11.6353 > 0.000105066 > 1 > ZINC03127929-726 $$$$ ZINC03137734 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.3684 9.7797 -4.3531 C 0 0 0 0 0 0 -0.6284 8.6809 -4.6609 C 0 0 0 0 0 0 -1.9955 8.9770 -4.8647 C 0 0 0 0 0 0 -2.9237 7.9453 -5.1388 C 0 0 0 0 0 0 -2.4990 6.5961 -5.2132 C 0 0 0 0 0 0 -1.1313 6.3274 -5.0369 C 0 0 0 0 0 0 -0.2202 7.3370 -4.7549 C 0 0 0 0 0 0 1.1696 6.7857 -4.5700 C 0 0 0 0 0 0 0.9731 5.2513 -4.5990 C 0 0 0 0 0 0 -0.4679 4.9779 -5.0878 C 0 0 0 0 0 0 -3.3535 5.5400 -5.4228 O 0 0 0 0 0 0 -4.5463 5.4937 -4.6357 C 0 0 0 0 0 0 -4.2640 4.9364 -3.2303 C 0 0 0 0 0 0 -4.9914 4.0726 -2.7368 O 0 0 0 0 0 0 -3.2247 5.4268 -2.5494 N 0 0 0 0 0 0 -2.8917 4.8478 -1.3178 N 0 0 2 0 0 0 -1.2889 4.2814 -1.1840 S 0 0 0 0 0 0 -1.1776 3.1035 -2.0551 O 0 0 0 0 0 0 -0.4180 5.4483 -1.3825 O 0 0 0 0 0 0 -1.1994 3.7705 0.5264 C 0 0 0 0 0 0 -1.0981 4.7464 1.5315 C 0 0 0 0 0 0 -1.0355 4.3491 2.8800 C 0 0 0 0 0 0 -1.0740 2.9737 3.2265 C 0 0 0 0 0 0 -1.1745 1.9957 2.2067 C 0 0 0 0 0 0 -1.2370 2.4032 0.8514 C 0 0 0 0 0 0 -1.2074 0.6755 2.6056 O 0 0 0 0 0 0 -1.2831 -0.3336 1.6093 C 0 0 0 0 0 0 -1.0184 2.5153 4.5259 O 0 0 0 0 0 0 -0.9052 3.4624 5.5772 C 0 0 0 0 0 0 1.1774 9.7727 -5.0839 H 0 0 0 0 0 0 -0.1021 10.7627 -4.3778 H 0 0 0 0 0 0 0.7973 9.6322 -3.3618 H 0 0 0 0 0 0 -2.3420 9.9988 -4.8112 H 0 0 0 0 0 0 -3.9582 8.2078 -5.2990 H 0 0 0 0 0 0 1.6065 7.1205 -3.6285 H 0 0 0 0 0 0 1.8046 7.1201 -5.3908 H 0 0 0 0 0 0 1.0660 4.8725 -3.5804 H 0 0 0 0 0 0 1.7262 4.7387 -5.1975 H 0 0 0 0 0 0 -0.9877 4.2532 -4.4611 H 0 0 0 0 0 0 -0.4777 4.6143 -6.1155 H 0 0 0 0 0 0 -5.2464 4.8246 -5.1367 H 0 0 0 0 0 0 -5.0516 6.4550 -4.5560 H 0 0 0 0 0 0 -2.5345 6.0392 -2.9724 H 0 0 0 0 0 0 -3.5410 4.0667 -1.1888 H 0 0 0 0 0 0 -1.0672 5.7920 1.2593 H 0 0 0 0 0 0 -0.9574 5.1200 3.6309 H 0 0 0 0 0 0 -1.3128 1.6914 0.0441 H 0 0 0 0 0 0 -2.2003 -0.2498 1.0249 H 0 0 0 0 0 0 -0.4221 -0.3001 0.9403 H 0 0 0 0 0 0 -1.2880 -1.3120 2.0896 H 0 0 0 0 0 0 -0.8688 2.9362 6.5310 H 0 0 0 0 0 0 0.0106 4.0484 5.4898 H 0 0 0 0 0 0 -1.7650 4.1331 5.6044 H 0 0 0 0 0 0 1 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 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 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 39 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 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 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 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 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03137734 > -8.40594 > 8.15351e-05 > 1 > 16_R_17_15_44 > 16_R_17_15_44 > ZINC03137734-727 $$$$ ZINC03150605 3D Structure written by MMmdl. 59 60 0 0 1 0 999 V2000 -4.2513 2.8792 -0.2829 C 0 0 0 0 0 0 -3.1264 2.8990 -1.3285 C 0 0 0 0 0 0 -3.3553 3.9847 -2.3907 C 0 0 0 0 0 0 -1.7586 3.0393 -0.6732 C 0 0 0 0 0 0 -0.8019 2.0254 -0.8127 C 0 0 0 0 0 0 0.4675 2.1196 -0.2015 C 0 0 0 0 0 0 0.7786 3.2595 0.6128 C 0 0 0 0 0 0 -0.1715 4.3360 0.6920 C 0 0 0 0 0 0 -1.4322 4.1843 0.0682 C 0 0 0 0 0 0 0.0823 5.6603 1.4290 C 0 0 0 0 0 0 -0.5910 6.8884 0.7812 C 0 0 0 0 0 0 -0.3262 5.5534 2.9071 C 0 0 0 0 0 0 2.3770 3.2788 1.5263 S 0 0 0 0 0 0 2.5238 4.4562 2.3897 O 0 0 0 0 0 0 2.6252 1.9520 2.1059 O 0 0 0 0 0 0 3.5187 3.4927 0.2690 N 0 0 1 0 0 0 3.4396 4.6980 -0.4479 N 0 0 0 0 0 0 4.3790 5.6266 -0.2496 C 0 0 0 0 0 0 5.4037 5.3847 0.3926 O 0 0 0 0 0 0 4.1650 6.9519 -0.9340 C 0 0 0 0 0 0 2.8485 7.4351 -1.1380 C 0 0 0 0 0 0 2.6220 8.6698 -1.7757 C 0 0 0 0 0 0 3.7116 9.4436 -2.2123 C 0 0 0 0 0 0 5.0249 8.9875 -1.9987 C 0 0 0 0 0 0 5.2594 7.7568 -1.3551 C 0 0 0 0 0 0 6.5590 7.3833 -1.1569 O 0 0 0 0 0 0 1.4318 0.9514 -0.4624 C 0 0 0 0 0 0 0.9903 -0.3096 0.2961 C 0 0 0 0 0 0 1.6140 0.6667 -1.9649 C 0 0 0 0 0 0 -4.3057 3.8153 0.2730 H 0 0 0 0 0 0 -5.2218 2.7182 -0.7529 H 0 0 0 0 0 0 -4.0985 2.0750 0.4377 H 0 0 0 0 0 0 -3.1530 1.9372 -1.8433 H 0 0 0 0 0 0 -2.5746 3.9559 -3.1514 H 0 0 0 0 0 0 -4.3110 3.8435 -2.8961 H 0 0 0 0 0 0 -3.3578 4.9840 -1.9551 H 0 0 0 0 0 0 -1.0551 1.1498 -1.3913 H 0 0 0 0 0 0 -2.1849 4.9510 0.1555 H 0 0 0 0 0 0 1.1344 5.9103 1.3460 H 0 0 0 0 0 0 -0.3712 6.9501 -0.2848 H 0 0 0 0 0 0 -1.6735 6.8897 0.9060 H 0 0 0 0 0 0 -0.2271 7.8083 1.2404 H 0 0 0 0 0 0 0.1904 4.7370 3.4120 H 0 0 0 0 0 0 -0.0897 6.4697 3.4486 H 0 0 0 0 0 0 -1.3963 5.3718 3.0098 H 0 0 0 0 0 0 4.4486 3.4646 0.6967 H 0 0 0 0 0 0 2.6058 4.8671 -0.9891 H 0 0 0 0 0 0 1.9945 6.8690 -0.7994 H 0 0 0 0 0 0 1.6130 9.0268 -1.9265 H 0 0 0 0 0 0 3.5442 10.3922 -2.7015 H 0 0 0 0 0 0 5.8618 9.5896 -2.3225 H 0 0 0 0 0 0 6.6266 6.6523 -0.5496 H 0 0 0 0 0 0 2.4357 1.1855 -0.1298 H 0 0 0 0 0 0 0.0084 -0.6555 -0.0271 H 0 0 0 0 0 0 1.6964 -1.1265 0.1456 H 0 0 0 0 0 0 0.9381 -0.1198 1.3690 H 0 0 0 0 0 0 1.9438 1.5614 -2.4939 H 0 0 0 0 0 0 2.3727 -0.1005 -2.1226 H 0 0 0 0 0 0 0.7006 0.3133 -2.4420 H 0 0 0 0 0 0 1 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 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 27 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 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 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 M END > ZINC03150605 > 9.20282 > 6.32162e-05 > 1 > 16_R_13_17_46 > 16_R_13_17_46 > ZINC03150605-728 $$$$ ZINC03162701 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.9687 5.0374 8.4151 C 0 0 0 0 0 0 -3.6031 4.4210 8.7296 C 0 0 0 0 0 0 -3.0805 3.8434 7.5474 O 0 0 0 0 0 0 -1.8172 3.3861 7.5285 C 0 0 0 0 0 0 -1.0807 3.3806 8.5159 O 0 0 0 0 0 0 -1.4189 2.8507 6.1912 C 0 0 0 0 0 0 -0.8401 1.5636 6.0981 C 0 0 0 0 0 0 -0.5001 1.0001 4.9286 N 0 0 0 0 0 0 -0.6910 1.6932 3.7936 C 0 0 0 0 0 0 -1.1900 3.0166 3.7436 C 0 0 0 0 0 0 -1.6073 3.5967 4.9876 C 0 0 0 0 0 0 -2.2059 4.9510 5.0465 C 0 0 0 0 0 0 -1.4185 6.0364 5.4861 C 0 0 0 0 0 0 -1.9330 7.3438 5.5484 C 0 0 0 0 0 0 -3.2736 7.5650 5.1570 C 0 0 0 0 0 0 -4.0712 6.4931 4.7160 C 0 0 0 0 0 0 -3.5474 5.1795 4.6553 C 0 0 0 0 0 0 -4.2853 4.0939 4.2367 O 0 0 0 0 0 0 -5.4450 4.3370 3.4557 C 0 0 0 0 0 0 -1.0792 8.3294 5.9901 O 0 0 0 0 0 0 -1.5743 9.6578 6.0748 C 0 0 0 0 0 0 -1.2955 3.6593 2.3950 C 0 0 0 0 0 0 -1.2375 2.9088 1.2751 C 0 0 0 0 0 0 -0.9967 1.4103 1.2306 C 0 0 0 0 0 0 -0.3254 0.9181 2.5374 C 0 0 0 0 0 0 -0.0766 1.0867 0.0363 C 0 0 0 0 0 0 -2.3471 0.6984 1.0241 C 0 0 0 0 0 0 -1.3553 5.0479 2.3383 N 0 0 0 0 0 0 -1.5067 5.6817 1.0933 O 0 0 0 0 0 0 -0.5853 0.6705 7.3030 C 0 0 0 0 0 0 -4.8792 5.8124 7.6536 H 0 0 0 0 0 0 -5.6623 4.2821 8.0448 H 0 0 0 0 0 0 -5.4059 5.4892 9.3052 H 0 0 0 0 0 0 -3.6956 3.6573 9.5029 H 0 0 0 0 0 0 -2.9244 5.1896 9.1028 H 0 0 0 0 0 0 -0.3953 5.8572 5.7844 H 0 0 0 0 0 0 -3.7169 8.5484 5.1865 H 0 0 0 0 0 0 -5.0914 6.7020 4.4338 H 0 0 0 0 0 0 -5.8045 3.3930 3.0465 H 0 0 0 0 0 0 -6.2481 4.7620 4.0586 H 0 0 0 0 0 0 -5.2307 4.9998 2.6157 H 0 0 0 0 0 0 -1.8821 10.0316 5.0973 H 0 0 0 0 0 0 -2.4121 9.7276 6.7698 H 0 0 0 0 0 0 -0.7850 10.3127 6.4439 H 0 0 0 0 0 0 -1.3027 3.3833 0.3066 H 0 0 0 0 0 0 -0.5134 -0.1458 2.6887 H 0 0 0 0 0 0 0.7571 1.0156 2.4506 H 0 0 0 0 0 0 0.1367 0.0186 -0.0220 H 0 0 0 0 0 0 0.8781 1.6084 0.1150 H 0 0 0 0 0 0 -0.5309 1.3805 -0.9108 H 0 0 0 0 0 0 -2.2258 -0.3830 0.9532 H 0 0 0 0 0 0 -3.0256 0.8984 1.8551 H 0 0 0 0 0 0 -2.8416 1.0351 0.1122 H 0 0 0 0 0 0 -1.6312 5.6222 3.1285 H 0 0 0 0 0 0 -0.6317 5.9111 0.8125 H 0 0 0 0 0 0 0.1939 1.0976 7.9342 H 0 0 0 0 0 0 -1.4913 0.5500 7.8965 H 0 0 0 0 0 0 -0.2565 -0.3235 6.9977 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 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 25 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 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 20 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 19 39 1 0 0 0 19 40 1 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 M END > ZINC03162701 > 12.9616 > 8.8069e-05 > 1 > ZINC03162701-729 $$$$ ZINC03171293 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 2.0838 2.3287 0.6468 C 0 0 0 0 0 0 0.9596 3.3221 0.2895 C 0 0 0 0 0 0 0.3558 2.9168 -1.0715 C 0 0 0 0 0 0 -0.9451 3.6576 -1.3079 C 0 0 0 0 0 0 -1.7195 4.1727 -0.3276 C 0 0 0 0 0 0 -1.4148 4.0514 1.0689 C 0 0 0 0 0 0 -2.1535 4.5264 2.0407 N 0 3 0 0 0 0 -3.1417 5.6367 1.8880 C 0 0 0 0 0 0 -4.5643 5.1767 2.2431 C 0 0 0 0 0 0 -4.6114 4.6098 3.6694 C 0 0 0 0 0 0 -3.5555 3.5097 3.8565 C 0 0 0 0 0 0 -2.1527 3.9870 3.4396 C 0 0 0 0 0 0 -0.1323 3.2813 1.4042 C 0 0 0 0 0 0 -0.5195 4.7213 -3.5944 C 0 0 1 0 0 0 0.1485 5.2959 -2.9485 H 0 0 0 0 0 0 0.3313 3.9022 -4.5967 C 0 0 0 0 0 0 -0.2211 2.5939 -4.7288 O 0 0 0 0 0 0 -1.4783 5.7174 -4.3001 C 0 0 1 0 0 0 -1.9956 5.2224 -5.1257 H 0 0 0 0 0 0 -2.5069 6.2806 -3.3296 C 0 0 0 0 0 0 -2.1153 7.2168 -2.3485 C 0 0 0 0 0 0 -3.0533 7.7049 -1.4194 C 0 0 0 0 0 0 -4.3973 7.2678 -1.4544 C 0 0 0 0 0 0 -4.7904 6.3543 -2.4595 C 0 0 0 0 0 0 -3.8543 5.8639 -3.3924 C 0 0 0 0 0 0 -5.3564 7.7232 -0.4297 N 0 3 0 0 0 0 -6.5459 7.5068 -0.6159 O 0 0 0 0 0 0 -4.8881 8.1958 0.6010 O 0 5 0 0 0 0 -0.6822 6.7454 -4.8373 O 0 0 0 0 0 0 1.5943 4.7309 0.1919 C 0 0 0 0 0 0 2.5571 2.5790 1.5982 H 0 0 0 0 0 0 1.7162 1.3046 0.7317 H 0 0 0 0 0 0 2.8727 2.3233 -0.1076 H 0 0 0 0 0 0 1.0777 3.0889 -1.8717 H 0 0 0 0 0 0 0.1377 1.8464 -1.0817 H 0 0 0 0 0 0 -2.6420 4.6672 -0.5941 H 0 0 0 0 0 0 -2.8268 6.4324 2.5664 H 0 0 0 0 0 0 -3.0931 6.0571 0.8866 H 0 0 0 0 0 0 -4.9063 4.4246 1.5309 H 0 0 0 0 0 0 -5.2610 6.0130 2.1627 H 0 0 0 0 0 0 -5.6069 4.2185 3.8874 H 0 0 0 0 0 0 -4.4380 5.4120 4.3894 H 0 0 0 0 0 0 -3.8352 2.6320 3.2717 H 0 0 0 0 0 0 -3.5433 3.1853 4.8988 H 0 0 0 0 0 0 -1.4518 3.1591 3.5374 H 0 0 0 0 0 0 -1.8070 4.7899 4.0940 H 0 0 0 0 0 0 -0.4072 2.2445 1.6082 H 0 0 0 0 0 0 0.3084 3.6725 2.3232 H 0 0 0 0 0 0 0.3929 4.3928 -5.5712 H 0 0 0 0 0 0 1.3587 3.8116 -4.2382 H 0 0 0 0 0 0 0.2367 2.1377 -5.4356 H 0 0 0 0 0 0 -1.0959 7.5804 -2.3123 H 0 0 0 0 0 0 -2.7428 8.4309 -0.6792 H 0 0 0 0 0 0 -5.8225 6.0313 -2.5154 H 0 0 0 0 0 0 -4.1939 5.1817 -4.1614 H 0 0 0 0 0 0 -1.2219 7.3470 -5.3395 H 0 0 0 0 0 0 2.3851 4.7611 -0.5601 H 0 0 0 0 0 0 0.8753 5.5081 -0.0676 H 0 0 0 0 0 0 2.0546 5.0256 1.1371 H 0 0 0 0 0 0 -1.2739 3.7560 -2.7633 N 0 3 0 0 0 0 -2.2571 3.9251 -2.9121 H 0 0 0 0 0 0 -1.0371 2.8930 -3.2636 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 13 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 5 2 0 0 0 4 60 1 0 0 0 5 6 1 0 0 0 5 36 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 8 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 11 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 13 48 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 14 18 1 0 0 0 14 60 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 16 50 1 0 0 0 17 51 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 18 29 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 55 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 30 59 1 0 0 0 60 61 1 0 0 0 60 62 1 0 0 0 M CHG 4 7 1 26 1 28 -1 60 1 M END > ZINC03171293 > 14_S_60_18_16_15 > 18_R_29_14_20_19 > 150.11 > 7.3802e-05 > 1 > 14_S_60_18_16_15 > 18_R_29_14_20_19 > 14_S_60_18_16_15 > 18_R_29_14_20_19 > ZINC03171293-730 $$$$ ZINC03219420 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.5365 3.9078 -0.0526 C 0 0 0 0 0 0 2.5636 3.4020 1.0203 C 0 0 0 0 0 0 1.3467 2.8368 0.4344 N 0 0 0 0 0 0 0.2645 3.8173 0.3255 C 0 0 0 0 0 0 -0.6705 3.7783 1.5411 C 0 0 0 0 0 0 1.2328 1.5384 0.0302 C 0 0 0 0 0 0 -0.0121 1.0026 -0.3816 C 0 0 0 0 0 0 -0.1303 -0.3377 -0.7983 C 0 0 0 0 0 0 0.9934 -1.1903 -0.8163 C 0 0 0 0 0 0 2.2418 -0.6655 -0.4110 C 0 0 0 0 0 0 2.3560 0.6755 0.0053 C 0 0 0 0 0 0 0.8324 -2.6044 -1.2616 C 0 0 0 0 0 0 -0.2212 -3.0670 -1.6985 O 0 0 0 0 0 0 1.9563 -3.3260 -1.1213 O 0 0 0 0 0 0 1.9673 -4.6940 -1.5222 C 0 0 0 0 0 0 3.3192 -5.3294 -1.1866 C 0 0 0 0 0 0 3.5932 -6.4323 -1.6522 O 0 0 0 0 0 0 4.1208 -4.6328 -0.3606 N 0 0 0 0 0 0 5.4145 -4.9531 0.1291 C 0 0 0 0 0 0 5.8366 -4.3095 1.3103 C 0 0 0 0 0 0 7.1137 -4.5642 1.8421 C 0 0 0 0 0 0 7.9854 -5.4575 1.1916 C 0 0 0 0 0 0 7.5863 -6.1025 -0.0031 C 0 0 0 0 0 0 6.3004 -5.8394 -0.5289 C 0 0 0 0 0 0 8.4895 -7.0395 -0.7308 C 0 0 0 0 0 0 8.2177 -7.5417 -1.8194 O 0 0 0 0 0 0 9.8231 -7.3898 -0.0796 C 0 0 0 0 0 0 4.4348 4.3224 0.4049 H 0 0 0 0 0 0 3.8459 3.1096 -0.7269 H 0 0 0 0 0 0 3.0813 4.6926 -0.6570 H 0 0 0 0 0 0 2.3036 4.2272 1.6855 H 0 0 0 0 0 0 3.0498 2.6692 1.6649 H 0 0 0 0 0 0 0.6834 4.8202 0.2280 H 0 0 0 0 0 0 -0.2973 3.6613 -0.5959 H 0 0 0 0 0 0 -1.4683 4.5138 1.4383 H 0 0 0 0 0 0 -1.1355 2.8002 1.6622 H 0 0 0 0 0 0 -0.1298 4.0034 2.4605 H 0 0 0 0 0 0 -0.9079 1.6028 -0.3814 H 0 0 0 0 0 0 -1.0981 -0.7099 -1.1041 H 0 0 0 0 0 0 3.1312 -1.2770 -0.4209 H 0 0 0 0 0 0 3.3340 1.0251 0.2945 H 0 0 0 0 0 0 1.1836 -5.2556 -1.0103 H 0 0 0 0 0 0 1.7906 -4.7765 -2.5962 H 0 0 0 0 0 0 3.7054 -3.7808 -0.0170 H 0 0 0 0 0 0 5.1823 -3.6210 1.8252 H 0 0 0 0 0 0 7.4261 -4.0717 2.7517 H 0 0 0 0 0 0 8.9607 -5.6292 1.6228 H 0 0 0 0 0 0 6.0091 -6.3252 -1.4500 H 0 0 0 0 0 0 9.6630 -7.8037 0.9154 H 0 0 0 0 0 0 10.3476 -8.1330 -0.6799 H 0 0 0 0 0 0 10.4524 -6.5038 -0.0031 H 0 0 0 0 0 0 1 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 6 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 5 36 1 0 0 0 5 37 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 12 1 0 0 0 10 11 1 0 0 0 10 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 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 24 2 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 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03219420 > -6.59048 > 5.20742e-05 > 1 > ZINC03219420-731 $$$$ ZINC03219640 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.9160 0.4781 -3.4383 C 0 0 0 0 0 0 -1.1594 1.6972 -2.5275 C 0 0 0 0 0 0 -2.0235 1.4497 -1.2615 C 0 0 0 0 0 0 -3.4230 0.9393 -1.6052 C 0 0 0 0 0 0 -4.2498 1.5609 -2.2728 O 0 0 0 0 0 0 -3.5751 -0.2748 -1.0769 N 0 0 0 0 0 0 -2.4704 -0.6715 -0.4312 C 0 0 0 0 0 0 -2.3066 -1.7411 0.1447 O 0 0 0 0 0 0 -1.5536 0.2959 -0.5157 N 0 0 0 0 0 0 -4.7767 -1.0925 -1.2407 C 0 0 0 0 0 0 -4.5713 -2.1454 -2.3272 C 0 0 0 0 0 0 -4.8334 -3.3274 -2.1239 O 0 0 0 0 0 0 -4.1060 -1.6418 -3.4807 O 0 0 0 0 0 0 -3.8224 -2.5378 -4.5507 C 0 0 0 0 0 0 -3.2881 -1.7669 -5.7585 C 0 0 0 0 0 0 -2.4578 -2.3046 -6.4881 O 0 0 0 0 0 0 -3.7640 -0.5206 -5.9346 N 0 0 0 0 0 0 -3.5163 0.4000 -6.9925 C 0 0 0 0 0 0 -3.0763 -0.0125 -8.2746 C 0 0 0 0 0 0 -2.8671 0.9281 -9.3027 C 0 0 0 0 0 0 -3.1093 2.2931 -9.0611 C 0 0 0 0 0 0 -3.5596 2.7127 -7.7968 C 0 0 0 0 0 0 -3.7687 1.7756 -6.7634 C 0 0 0 0 0 0 -4.2457 2.2719 -5.4109 C 0 0 0 0 0 0 -2.3916 0.4671 -10.6651 C 0 0 0 0 0 0 -2.0678 2.7227 -0.3741 C 0 0 0 0 0 0 -2.7361 2.5703 1.0067 C 0 0 0 0 0 0 -0.3935 -0.3238 -2.9161 H 0 0 0 0 0 0 -0.3044 0.7568 -4.2972 H 0 0 0 0 0 0 -1.8476 0.0733 -3.8304 H 0 0 0 0 0 0 -0.1869 2.0867 -2.2246 H 0 0 0 0 0 0 -1.6158 2.4920 -3.1198 H 0 0 0 0 0 0 -0.6355 0.2204 -0.1088 H 0 0 0 0 0 0 -5.0089 -1.5922 -0.2995 H 0 0 0 0 0 0 -5.6357 -0.4725 -1.4983 H 0 0 0 0 0 0 -3.0796 -3.2759 -4.2411 H 0 0 0 0 0 0 -4.7221 -3.0778 -4.8511 H 0 0 0 0 0 0 -4.3427 -0.1835 -5.1804 H 0 0 0 0 0 0 -2.9010 -1.0550 -8.4936 H 0 0 0 0 0 0 -2.9549 3.0226 -9.8432 H 0 0 0 0 0 0 -3.7430 3.7634 -7.6259 H 0 0 0 0 0 0 -3.4538 2.1421 -4.6753 H 0 0 0 0 0 0 -4.5031 3.3308 -5.4401 H 0 0 0 0 0 0 -5.1287 1.7267 -5.0771 H 0 0 0 0 0 0 -1.7138 -0.3820 -10.5707 H 0 0 0 0 0 0 -3.2411 0.1623 -11.2766 H 0 0 0 0 0 0 -1.8604 1.2642 -11.1859 H 0 0 0 0 0 0 -1.0509 3.0835 -0.2159 H 0 0 0 0 0 0 -2.5755 3.5187 -0.9222 H 0 0 0 0 0 0 -2.7172 3.5178 1.5461 H 0 0 0 0 0 0 -3.7807 2.2693 0.9224 H 0 0 0 0 0 0 -2.2222 1.8362 1.6278 H 0 0 0 0 0 0 1 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 26 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 12 2 0 0 0 11 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 25 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 42 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 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03219640 > -41.2425 > 9.6346e-05 > 1 > ZINC03219640-732 $$$$ ZINC03220273 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.9901 -0.9864 -0.2504 C 0 0 0 0 0 0 1.7199 -0.1971 -0.0102 C 0 0 0 0 0 0 1.7424 0.9481 0.8079 C 0 0 0 0 0 0 0.5635 1.6837 1.0291 C 0 0 0 0 0 0 -0.6571 1.2793 0.4371 C 0 0 0 0 0 0 -0.6752 0.1318 -0.3947 C 0 0 0 0 0 0 0.5117 -0.5994 -0.6116 C 0 0 0 0 0 0 -1.9606 -0.3342 -1.0605 C 0 0 0 0 0 0 -1.8768 1.9878 0.6101 N 0 0 0 0 0 0 -2.2367 2.9153 1.5153 C 0 0 0 0 0 0 -1.5012 3.3677 2.3894 O 0 0 0 0 0 0 -3.6803 3.4173 1.4162 C 0 0 0 0 0 0 -4.4496 2.5090 0.6309 O 0 0 0 0 0 0 -5.7498 2.7411 0.4294 C 0 0 0 0 0 0 -6.3644 3.7179 0.8578 O 0 0 0 0 0 0 -6.3594 1.6279 -0.4397 C 0 0 1 0 0 0 -5.7520 1.5632 -1.3436 H 0 0 0 0 0 0 -6.2592 0.2467 0.2566 C 0 0 0 0 0 0 -6.7916 -1.0484 -0.9031 S 0 0 0 0 0 0 -6.6891 -2.4943 0.1849 C 0 0 0 0 0 0 -7.7349 1.9823 -0.8404 N 0 0 0 0 0 0 -7.9987 2.5262 -2.0308 C 0 0 0 0 0 0 -7.1694 2.8174 -2.8930 O 0 0 0 0 0 0 -9.4991 2.7156 -2.2206 C 0 0 2 0 0 0 -9.8061 1.8538 -2.8151 H 0 0 0 0 0 0 -9.9413 3.9810 -2.9953 C 0 0 0 0 0 0 -10.0984 5.2245 -2.1142 C 0 0 0 0 0 0 -11.0404 4.9196 -0.9467 C 0 0 0 0 0 0 -10.4235 3.8482 -0.0417 C 0 0 0 0 0 0 -10.0483 2.5379 -0.7875 C 0 0 2 0 0 0 -10.8884 1.8429 -0.7865 H 0 0 0 0 0 0 -8.8424 1.9096 -0.0850 C 0 0 0 0 0 0 -8.9198 1.4622 1.0584 O 0 0 0 0 0 0 2.7701 -2.0452 -0.3891 H 0 0 0 0 0 0 3.4970 -0.6200 -1.1434 H 0 0 0 0 0 0 3.6727 -0.8935 0.5948 H 0 0 0 0 0 0 2.6638 1.2727 1.2692 H 0 0 0 0 0 0 0.6259 2.5616 1.6536 H 0 0 0 0 0 0 0.4987 -1.4752 -1.2443 H 0 0 0 0 0 0 -2.3373 0.4288 -1.7422 H 0 0 0 0 0 0 -1.8018 -1.2454 -1.6377 H 0 0 0 0 0 0 -2.7252 -0.5453 -0.3124 H 0 0 0 0 0 0 -2.6315 1.7128 0.0016 H 0 0 0 0 0 0 -4.0979 3.5042 2.4211 H 0 0 0 0 0 0 -3.6796 4.4115 0.9661 H 0 0 0 0 0 0 -5.2266 0.0328 0.5346 H 0 0 0 0 0 0 -6.8340 0.1939 1.1806 H 0 0 0 0 0 0 -6.9805 -3.3941 -0.3573 H 0 0 0 0 0 0 -5.6716 -2.6278 0.5525 H 0 0 0 0 0 0 -7.3563 -2.3770 1.0394 H 0 0 0 0 0 0 -9.2445 4.1926 -3.8084 H 0 0 0 0 0 0 -10.8967 3.7745 -3.4791 H 0 0 0 0 0 0 -9.1260 5.5518 -1.7417 H 0 0 0 0 0 0 -10.4948 6.0492 -2.7081 H 0 0 0 0 0 0 -11.2227 5.8274 -0.3696 H 0 0 0 0 0 0 -12.0114 4.5891 -1.3188 H 0 0 0 0 0 0 -9.5437 4.2844 0.4384 H 0 0 0 0 0 0 -11.1100 3.6148 0.7735 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 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 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 18 1 0 0 0 16 21 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 32 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 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 32 33 2 0 0 0 M END > ZINC03220273 > 16_S_21_18_14_17 > 24_R_22_30_26_25 > 30_S_32_24_29_31 > -19.3633 > 8.76026e-05 > 1 > 16_S_21_18_14_17 > 24_R_22_30_26_25 > 30_S_32_24_29_31 > 16_S_21_18_14_17 > 24_R_22_30_26_25 > 30_S_32_24_29_31 > ZINC03220273-733 $$$$ ZINC03221380 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.2016 9.4367 -2.5738 C 0 0 0 0 0 0 9.1535 9.3675 -1.3707 C 0 0 0 0 0 0 8.4324 9.2927 -0.0959 N 0 0 0 0 0 0 8.1853 8.0956 0.5173 C 0 0 0 0 0 0 7.9305 7.9981 1.9062 C 0 0 0 0 0 0 7.6804 6.7591 2.5260 C 0 0 0 0 0 0 7.6718 5.5680 1.7670 C 0 0 0 0 0 0 7.9337 5.6473 0.3862 C 0 0 0 0 0 0 8.1835 6.8896 -0.2266 C 0 0 0 0 0 0 7.4423 4.2767 2.3143 N 0 0 0 0 0 0 6.9295 3.9186 3.5048 C 0 0 0 0 0 0 6.5483 4.7060 4.3666 O 0 0 0 0 0 0 6.8257 2.4176 3.7732 C 0 0 0 0 0 0 6.8539 1.3757 2.2724 S 0 0 0 0 0 0 6.6423 -0.2032 3.0351 C 0 0 0 0 0 0 6.7479 -0.4413 4.3442 N 0 0 0 0 0 0 6.5286 -1.7883 4.5800 N 0 0 0 0 0 0 6.2905 -2.3717 3.4047 C 0 0 0 0 0 0 6.3571 -1.3810 2.3965 N 0 0 0 0 0 0 6.1424 -1.7192 1.0458 C 0 0 0 0 0 0 5.8708 -3.0883 0.8352 C 0 0 0 0 0 0 5.8261 -4.0059 1.8950 C 0 0 0 0 0 0 6.0276 -3.6836 3.1821 N 0 0 0 0 0 0 5.5263 -5.4665 1.6272 C 0 0 0 0 0 0 6.1944 -0.7055 -0.0822 C 0 0 0 0 0 0 8.0691 10.6274 0.4107 C 0 0 0 0 0 0 6.5953 10.7414 0.8378 C 0 0 0 0 0 0 9.0681 11.1683 1.4480 C 0 0 0 0 0 0 7.5395 8.5726 -2.6177 H 0 0 0 0 0 0 7.5748 10.3274 -2.5325 H 0 0 0 0 0 0 8.7626 9.4725 -3.5076 H 0 0 0 0 0 0 9.8049 10.2431 -1.3730 H 0 0 0 0 0 0 9.8334 8.5210 -1.4735 H 0 0 0 0 0 0 7.9250 8.8671 2.5385 H 0 0 0 0 0 0 7.5050 6.7535 3.5908 H 0 0 0 0 0 0 7.9389 4.7560 -0.2231 H 0 0 0 0 0 0 8.3623 6.8909 -1.2895 H 0 0 0 0 0 0 7.6387 3.4929 1.7099 H 0 0 0 0 0 0 5.9014 2.2282 4.3208 H 0 0 0 0 0 0 7.6485 2.1327 4.4298 H 0 0 0 0 0 0 5.6905 -3.4409 -0.1705 H 0 0 0 0 0 0 5.9848 -5.7923 0.6934 H 0 0 0 0 0 0 5.9099 -6.1004 2.4280 H 0 0 0 0 0 0 4.4496 -5.6219 1.5566 H 0 0 0 0 0 0 7.1808 -0.2449 -0.1419 H 0 0 0 0 0 0 5.9924 -1.1815 -1.0420 H 0 0 0 0 0 0 5.4463 0.0739 0.0646 H 0 0 0 0 0 0 8.1456 11.3156 -0.4329 H 0 0 0 0 0 0 6.3617 10.1818 1.7410 H 0 0 0 0 0 0 6.3320 11.7812 1.0321 H 0 0 0 0 0 0 5.9354 10.3828 0.0473 H 0 0 0 0 0 0 10.0833 11.1541 1.0509 H 0 0 0 0 0 0 8.8358 12.2031 1.7003 H 0 0 0 0 0 0 9.0778 10.6076 2.3791 H 0 0 0 0 0 0 1 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 26 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 19 1 0 0 0 15 16 2 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 1 0 0 0 20 21 2 0 0 0 20 25 1 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 42 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 25 47 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC03221380 > -6.78526 > 8.12009e-05 > 1 > ZINC03221380-734 $$$$ ZINC03221384 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.8356 3.0334 -2.0769 C 0 0 0 0 0 0 0.5728 3.5689 -1.7884 C 0 0 0 0 0 0 1.0308 3.2110 -0.4446 N 0 0 0 0 0 0 0.7461 4.2518 0.5453 C 0 0 0 0 0 0 1.9286 5.2125 0.7253 C 0 0 0 0 0 0 1.6544 2.0350 -0.1445 C 0 0 0 0 0 0 2.2235 1.8094 1.1326 C 0 0 0 0 0 0 2.8675 0.5973 1.4455 C 0 0 0 0 0 0 2.9553 -0.4351 0.4850 C 0 0 0 0 0 0 2.4013 -0.2191 -0.7915 C 0 0 0 0 0 0 1.7592 0.9951 -1.1000 C 0 0 0 0 0 0 3.5992 -1.6812 0.7133 N 0 0 0 0 0 0 3.9793 -2.2622 1.8650 C 0 0 0 0 0 0 3.8152 -1.7753 2.9803 O 0 0 0 0 0 0 4.6596 -3.6255 1.7436 C 0 0 0 0 0 0 4.3464 -4.4917 0.1654 S 0 0 0 0 0 0 5.2330 -5.9834 0.4944 C 0 0 0 0 0 0 6.0736 -6.1651 1.5152 N 0 0 0 0 0 0 6.5910 -7.4483 1.4547 N 0 0 0 0 0 0 6.0616 -8.0486 0.3880 C 0 0 0 0 0 0 5.1882 -7.1342 -0.2472 N 0 0 0 0 0 0 4.4862 -7.5058 -1.4109 C 0 0 0 0 0 0 4.7470 -8.8253 -1.8393 C 0 0 0 0 0 0 5.6292 -9.6678 -1.1472 C 0 0 0 0 0 0 6.2996 -9.3135 -0.0399 N 0 0 0 0 0 0 5.8848 -11.0766 -1.6423 C 0 0 0 0 0 0 3.5341 -6.5752 -2.1389 C 0 0 0 0 0 0 -0.8784 1.9471 -2.0020 H 0 0 0 0 0 0 -1.5624 3.4416 -1.3744 H 0 0 0 0 0 0 -1.1557 3.3097 -3.0815 H 0 0 0 0 0 0 0.5732 4.6544 -1.9009 H 0 0 0 0 0 0 1.2804 3.2124 -2.5375 H 0 0 0 0 0 0 -0.1341 4.8202 0.2405 H 0 0 0 0 0 0 0.4687 3.8021 1.4993 H 0 0 0 0 0 0 2.1685 5.7206 -0.2087 H 0 0 0 0 0 0 1.6959 5.9764 1.4672 H 0 0 0 0 0 0 2.8259 4.6909 1.0577 H 0 0 0 0 0 0 2.1904 2.5629 1.9028 H 0 0 0 0 0 0 3.2928 0.4911 2.4316 H 0 0 0 0 0 0 2.4561 -0.9858 -1.5497 H 0 0 0 0 0 0 1.3431 1.1006 -2.0887 H 0 0 0 0 0 0 3.7568 -2.2593 -0.0987 H 0 0 0 0 0 0 5.7328 -3.4816 1.8730 H 0 0 0 0 0 0 4.3211 -4.2543 2.5683 H 0 0 0 0 0 0 4.2536 -9.1986 -2.7255 H 0 0 0 0 0 0 4.9722 -11.5192 -2.0418 H 0 0 0 0 0 0 6.6383 -11.0668 -2.4300 H 0 0 0 0 0 0 6.2434 -11.7182 -0.8360 H 0 0 0 0 0 0 4.0573 -5.6856 -2.4904 H 0 0 0 0 0 0 3.0977 -7.0679 -3.0080 H 0 0 0 0 0 0 2.7161 -6.2715 -1.4852 H 0 0 0 0 0 0 1 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 6 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 5 36 1 0 0 0 5 37 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 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 15 44 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 25 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 27 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 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03221384 > -5.81098 > 7.68189e-05 > 1 > ZINC03221384-735 $$$$ ZINC03235141 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 11.8521 -7.7014 3.6140 C 0 0 0 0 0 0 11.1385 -8.3834 4.6337 O 0 0 0 0 0 0 10.4499 -7.6356 5.5672 C 0 0 0 0 0 0 10.4286 -6.2198 5.5821 C 0 0 0 0 0 0 9.7032 -5.5262 6.5706 C 0 0 0 0 0 0 8.9918 -6.2419 7.5535 C 0 0 0 0 0 0 8.9992 -7.6579 7.5576 C 0 0 0 0 0 0 9.7326 -8.3405 6.5605 C 0 0 0 0 0 0 9.7342 -9.7112 6.5468 O 0 0 0 0 0 0 10.7924 -10.2704 7.3046 C 0 0 0 0 0 0 8.3298 -8.4265 8.4880 O 0 0 0 0 0 0 7.5710 -7.7673 9.4898 C 0 0 0 0 0 0 9.6755 -4.0099 6.5672 C 0 0 0 0 0 0 8.5117 -3.4701 5.7200 C 0 0 0 0 0 0 8.4430 -1.9447 5.6864 C 0 0 0 0 0 0 9.2469 -1.2347 6.2883 O 0 0 0 0 0 0 7.4253 -1.5007 4.9407 O 0 0 0 0 0 0 7.2248 -0.0941 4.8051 C 0 0 0 0 0 0 6.0109 0.1894 3.9142 C 0 0 0 0 0 0 5.7437 1.3531 3.6252 O 0 0 0 0 0 0 5.3123 -0.8813 3.4943 N 0 0 0 0 0 0 4.1576 -0.9604 2.6678 C 0 0 0 0 0 0 3.3236 0.1555 2.3660 C 0 0 0 0 0 0 2.1802 0.0069 1.5481 C 0 0 0 0 0 0 1.8905 -1.2714 1.0497 C 0 0 0 0 0 0 2.6864 -2.3573 1.3433 C 0 0 0 0 0 0 3.8270 -2.2384 2.1527 C 0 0 0 0 0 0 2.1833 -3.4659 0.7433 O 0 0 0 0 0 0 1.0355 -3.0410 0.0533 C 0 0 0 0 0 0 0.8618 -1.6620 0.2561 O 0 0 0 0 0 0 12.3280 -8.4317 2.9598 H 0 0 0 0 0 0 11.1865 -7.0936 2.9998 H 0 0 0 0 0 0 12.6386 -7.0711 4.0311 H 0 0 0 0 0 0 10.9621 -5.6455 4.8409 H 0 0 0 0 0 0 8.4434 -5.6842 8.2966 H 0 0 0 0 0 0 10.7408 -11.3579 7.2567 H 0 0 0 0 0 0 11.7638 -9.9624 6.9152 H 0 0 0 0 0 0 10.7264 -9.9765 8.3531 H 0 0 0 0 0 0 8.2025 -7.1394 10.1197 H 0 0 0 0 0 0 6.7757 -7.1614 9.0537 H 0 0 0 0 0 0 7.1022 -8.5122 10.1326 H 0 0 0 0 0 0 10.6267 -3.6329 6.1874 H 0 0 0 0 0 0 9.5956 -3.6485 7.5939 H 0 0 0 0 0 0 7.5663 -3.8483 6.1086 H 0 0 0 0 0 0 8.6019 -3.8326 4.6961 H 0 0 0 0 0 0 8.1040 0.3769 4.3614 H 0 0 0 0 0 0 7.0579 0.3656 5.7810 H 0 0 0 0 0 0 5.7138 -1.7582 3.7914 H 0 0 0 0 0 0 3.5345 1.1397 2.7557 H 0 0 0 0 0 0 1.5467 0.8497 1.3152 H 0 0 0 0 0 0 4.4278 -3.1106 2.3623 H 0 0 0 0 0 0 0.1630 -3.5784 0.4269 H 0 0 0 0 0 0 1.1533 -3.2417 -1.0123 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 13 1 0 0 0 6 7 2 0 0 0 6 35 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 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 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 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 51 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03235141 > 19.0019 > 8.27064e-05 > 1 > ZINC03235141-736 $$$$ ZINC03236011 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -5.2963 -5.7555 1.0580 C 0 0 0 0 0 0 -5.5956 -4.3117 0.6368 C 0 0 0 0 0 0 -4.3525 -3.5813 0.1100 C 0 0 0 0 0 0 -4.6540 -2.1352 -0.3020 C 0 0 0 0 0 0 -3.4565 -1.5170 -0.7373 O 0 0 0 0 0 0 -3.4715 -0.2234 -1.0604 C 0 0 0 0 0 0 -4.4712 0.4940 -1.0402 O 0 0 0 0 0 0 -2.1852 0.1452 -1.3995 N 0 0 0 0 0 0 -1.7148 1.4617 -1.6487 C 0 0 0 0 0 0 -2.5145 2.3917 -2.3563 C 0 0 0 0 0 0 -2.0500 3.6964 -2.6080 C 0 0 0 0 0 0 -0.7730 4.0920 -2.1662 C 0 0 0 0 0 0 0.0376 3.1715 -1.4728 C 0 0 0 0 0 0 -0.4201 1.8615 -1.2197 C 0 0 0 0 0 0 0.6843 0.7784 -0.2843 S 0 0 0 0 0 0 0.4346 -0.6306 -0.6299 O 0 0 0 0 0 0 2.0454 1.3345 -0.2915 O 0 0 0 0 0 0 0.1387 0.9726 1.3330 N 0 0 0 0 0 0 -1.0404 0.5459 1.8020 C 0 0 0 0 0 0 -1.2375 -0.8121 2.1207 C 0 0 0 0 0 0 -2.4829 -1.2450 2.6121 C 0 0 0 0 0 0 -3.5316 -0.3204 2.7766 C 0 0 0 0 0 0 -3.3372 1.0356 2.4471 C 0 0 0 0 0 0 -2.0862 1.4799 1.9537 C 0 0 0 0 0 0 -1.8229 2.7846 1.5931 O 0 0 0 0 0 0 -2.9353 3.5967 1.2454 C 0 0 0 0 0 0 -0.2750 5.4979 -2.4320 C 0 0 0 0 0 0 -4.5509 -5.7898 1.8533 H 0 0 0 0 0 0 -6.1964 -6.2483 1.4268 H 0 0 0 0 0 0 -4.9184 -6.3419 0.2197 H 0 0 0 0 0 0 -6.0067 -3.7668 1.4879 H 0 0 0 0 0 0 -6.3711 -4.3137 -0.1306 H 0 0 0 0 0 0 -3.9426 -4.1207 -0.7448 H 0 0 0 0 0 0 -3.5760 -3.5823 0.8757 H 0 0 0 0 0 0 -5.0682 -1.5823 0.5426 H 0 0 0 0 0 0 -5.3932 -2.1122 -1.1041 H 0 0 0 0 0 0 -1.4901 -0.5758 -1.2350 H 0 0 0 0 0 0 -3.4952 2.1146 -2.7155 H 0 0 0 0 0 0 -2.6818 4.3898 -3.1450 H 0 0 0 0 0 0 1.0185 3.4640 -1.1273 H 0 0 0 0 0 0 0.2462 1.9466 1.5702 H 0 0 0 0 0 0 -0.4325 -1.5210 1.9867 H 0 0 0 0 0 0 -2.6313 -2.2860 2.8596 H 0 0 0 0 0 0 -4.4891 -0.6515 3.1521 H 0 0 0 0 0 0 -4.1613 1.7193 2.5802 H 0 0 0 0 0 0 -2.5785 4.5114 0.7721 H 0 0 0 0 0 0 -3.5930 3.0942 0.5337 H 0 0 0 0 0 0 -3.5096 3.8823 2.1272 H 0 0 0 0 0 0 0.8116 5.5166 -2.5241 H 0 0 0 0 0 0 -0.6959 5.8924 -3.3574 H 0 0 0 0 0 0 -0.5615 6.1603 -1.6147 H 0 0 0 0 0 0 1 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 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 27 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 2 0 0 0 15 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 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 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03236011 > -8.77252 > 0.000104825 > 1 > ZINC03236011-737 $$$$ ZINC03237424 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -4.7258 -2.4154 3.9282 C 0 0 0 0 0 0 -5.1689 -1.7078 2.6359 C 0 0 1 0 0 0 -6.0889 -1.1636 2.8602 H 0 0 0 0 0 0 -4.1204 -0.6975 2.1195 C 0 0 0 0 0 0 -2.9986 -0.6586 2.6231 O 0 0 0 0 0 0 -4.5132 0.1062 1.1190 N 0 0 0 0 0 0 -3.7502 1.0367 0.3703 C 0 0 0 0 0 0 -2.6549 1.7527 0.9066 C 0 0 0 0 0 0 -1.9424 2.6793 0.1134 C 0 0 0 0 0 0 -2.3496 2.8829 -1.2246 C 0 0 0 0 0 0 -3.4486 2.1828 -1.7586 C 0 0 0 0 0 0 -4.1616 1.2549 -0.9622 C 0 0 0 0 0 0 -5.2486 0.5305 -1.4072 O 0 0 0 0 0 0 -5.6321 0.6547 -2.7685 C 0 0 0 0 0 0 -0.7974 3.4262 0.6727 N 0 3 0 0 0 0 -0.5206 3.2675 1.8569 O 0 0 0 0 0 0 -0.1796 4.1783 -0.0745 O 0 5 0 0 0 0 -5.4050 -2.7194 1.6533 O 0 0 0 0 0 0 -6.2429 -2.5140 0.6128 C 0 0 0 0 0 0 -6.8748 -1.4676 0.4540 O 0 0 0 0 0 0 -6.3045 -3.6633 -0.3313 C 0 0 0 0 0 0 -5.5617 -4.8469 -0.1145 C 0 0 0 0 0 0 -5.6304 -5.9229 -1.0320 C 0 0 0 0 0 0 -6.4522 -5.7972 -2.1749 C 0 0 0 0 0 0 -7.2044 -4.6250 -2.4078 C 0 0 0 0 0 0 -7.1214 -3.5617 -1.4780 C 0 0 0 0 0 0 -7.9764 -4.5860 -3.5508 O 0 0 0 0 0 0 -8.8067 -3.4555 -3.7680 C 0 0 0 0 0 0 -6.5394 -6.8346 -3.0667 O 0 0 0 0 0 0 -5.5046 -6.8241 -4.0345 C 0 0 0 0 0 0 -4.9327 -7.1042 -0.8822 O 0 0 0 0 0 0 -4.1243 -7.2739 0.2722 C 0 0 0 0 0 0 -4.5187 -1.6941 4.7196 H 0 0 0 0 0 0 -5.4997 -3.0920 4.2899 H 0 0 0 0 0 0 -3.8186 -2.9998 3.7685 H 0 0 0 0 0 0 -5.4262 -0.1008 0.7269 H 0 0 0 0 0 0 -2.3518 1.6027 1.9326 H 0 0 0 0 0 0 -1.8181 3.5879 -1.8479 H 0 0 0 0 0 0 -3.7250 2.3783 -2.7834 H 0 0 0 0 0 0 -5.9529 1.6709 -3.0011 H 0 0 0 0 0 0 -4.8217 0.3673 -3.4398 H 0 0 0 0 0 0 -6.4735 -0.0099 -2.9651 H 0 0 0 0 0 0 -4.9374 -4.9205 0.7622 H 0 0 0 0 0 0 -7.6798 -2.6505 -1.6308 H 0 0 0 0 0 0 -9.3779 -3.6010 -4.6848 H 0 0 0 0 0 0 -9.5200 -3.3215 -2.9535 H 0 0 0 0 0 0 -8.2174 -2.5456 -3.8881 H 0 0 0 0 0 0 -4.5229 -6.9285 -3.5708 H 0 0 0 0 0 0 -5.6407 -7.6580 -4.7228 H 0 0 0 0 0 0 -5.5201 -5.9017 -4.6167 H 0 0 0 0 0 0 -3.3227 -6.5351 0.3100 H 0 0 0 0 0 0 -4.7165 -7.2151 1.1864 H 0 0 0 0 0 0 -3.6612 -8.2601 0.2435 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 18 1 0 0 0 4 5 2 0 0 0 4 6 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 15 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 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 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 43 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 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 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03237424 > 2_S_18_4_1_3 > 0.706019 > 8.01654e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03237424-738 $$$$ ZINC03237425 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -5.9715 -1.2875 -4.2281 C 0 0 0 0 0 0 -6.0587 -0.9302 -2.7341 C 0 0 2 0 0 0 -7.0106 -0.4191 -2.5747 H 0 0 0 0 0 0 -4.9206 0.0101 -2.2777 C 0 0 0 0 0 0 -4.0009 0.2884 -3.0461 O 0 0 0 0 0 0 -5.0121 0.4889 -1.0275 N 0 0 0 0 0 0 -4.0561 1.2292 -0.2900 C 0 0 0 0 0 0 -3.1842 2.1724 -0.8808 C 0 0 0 0 0 0 -2.2607 2.8919 -0.0903 C 0 0 0 0 0 0 -2.2300 2.6560 1.3029 C 0 0 0 0 0 0 -3.1061 1.7270 1.8972 C 0 0 0 0 0 0 -4.0309 1.0071 1.1035 C 0 0 0 0 0 0 -4.9228 0.0811 1.6051 O 0 0 0 0 0 0 -4.8292 -0.2718 2.9771 C 0 0 0 0 0 0 -1.3485 3.8766 -0.7067 N 0 3 0 0 0 0 -1.4557 4.0977 -1.9082 O 0 0 0 0 0 0 -0.5291 4.4348 0.0165 O 0 5 0 0 0 0 -6.0100 -2.1558 -1.9980 O 0 0 0 0 0 0 -6.5448 -2.2606 -0.7608 C 0 0 0 0 0 0 -7.1361 -1.3338 -0.2032 O 0 0 0 0 0 0 -6.3202 -3.5898 -0.1299 C 0 0 0 0 0 0 -5.6314 -4.6268 -0.8004 C 0 0 0 0 0 0 -5.4175 -5.8773 -0.1721 C 0 0 0 0 0 0 -5.9078 -6.0789 1.1379 C 0 0 0 0 0 0 -6.5963 -5.0554 1.8253 C 0 0 0 0 0 0 -6.7983 -3.8128 1.1795 C 0 0 0 0 0 0 -7.0394 -5.3380 3.1012 O 0 0 0 0 0 0 -7.7110 -4.3191 3.8259 C 0 0 0 0 0 0 -5.6961 -7.2796 1.7641 O 0 0 0 0 0 0 -6.6887 -8.2449 1.4637 C 0 0 0 0 0 0 -4.7531 -6.9306 -0.7669 O 0 0 0 0 0 0 -4.1712 -6.7302 -2.0460 C 0 0 0 0 0 0 -5.0461 -1.8185 -4.4546 H 0 0 0 0 0 0 -6.8040 -1.9231 -4.5285 H 0 0 0 0 0 0 -5.9977 -0.3907 -4.8483 H 0 0 0 0 0 0 -5.7707 0.1092 -0.4707 H 0 0 0 0 0 0 -3.2174 2.3554 -1.9451 H 0 0 0 0 0 0 -1.5312 3.1967 1.9254 H 0 0 0 0 0 0 -3.0493 1.5871 2.9657 H 0 0 0 0 0 0 -5.5551 -1.0555 3.1953 H 0 0 0 0 0 0 -3.8405 -0.6615 3.2234 H 0 0 0 0 0 0 -5.0558 0.5772 3.6232 H 0 0 0 0 0 0 -5.2661 -4.4524 -1.8003 H 0 0 0 0 0 0 -7.3204 -3.0102 1.6783 H 0 0 0 0 0 0 -7.9789 -4.6978 4.8122 H 0 0 0 0 0 0 -7.0733 -3.4459 3.9706 H 0 0 0 0 0 0 -8.6331 -4.0170 3.3277 H 0 0 0 0 0 0 -6.4742 -9.1683 2.0012 H 0 0 0 0 0 0 -7.6779 -7.9004 1.7687 H 0 0 0 0 0 0 -6.7115 -8.4744 0.3976 H 0 0 0 0 0 0 -3.4386 -5.9220 -2.0297 H 0 0 0 0 0 0 -3.6514 -7.6388 -2.3497 H 0 0 0 0 0 0 -4.9299 -6.5177 -2.8002 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 18 1 0 0 0 4 5 2 0 0 0 4 6 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 15 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 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 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 43 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 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 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03237425 > 2_R_18_4_1_3 > 0.667196 > 8.3714e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03237425-739 $$$$ ZINC03245087 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 8.6320 12.3040 0.8721 C 0 0 0 0 0 0 8.4906 11.1816 1.9082 C 0 0 0 0 0 0 7.1579 11.1596 2.5144 N 0 0 0 0 0 0 7.0915 11.9245 3.7611 C 0 0 0 0 0 0 7.3363 11.0409 4.9911 C 0 0 0 0 0 0 6.0935 10.4964 1.9763 C 0 0 0 0 0 0 4.8734 10.3676 2.6844 C 0 0 0 0 0 0 3.7744 9.6824 2.1304 C 0 0 0 0 0 0 3.8574 9.1036 0.8465 C 0 0 0 0 0 0 5.0694 9.2259 0.1305 C 0 0 0 0 0 0 6.1669 9.9105 0.6886 C 0 0 0 0 0 0 2.6779 8.3844 0.2875 C 0 0 0 0 0 0 1.6178 8.2308 0.9004 O 0 0 0 0 0 0 2.8883 7.9107 -0.9610 O 0 0 0 0 0 0 1.8810 7.1865 -1.6700 C 0 0 1 0 0 0 0.9045 7.6527 -1.5216 H 0 0 0 0 0 0 2.2120 7.2789 -3.1695 C 0 0 0 0 0 0 1.8072 5.7275 -1.1690 C 0 0 0 0 0 0 2.3220 4.8246 -1.8267 O 0 0 0 0 0 0 1.1704 5.5369 -0.0009 N 0 0 0 0 0 0 0.9452 4.3289 0.7076 C 0 0 0 0 0 0 0.7808 4.4182 2.1046 C 0 0 0 0 0 0 0.5338 3.2616 2.8660 C 0 0 0 0 0 0 0.4377 2.0067 2.2353 C 0 0 0 0 0 0 0.5843 1.8992 0.8317 C 0 0 0 0 0 0 0.8321 3.0679 0.0758 C 0 0 0 0 0 0 0.4678 0.5911 0.1263 C 0 0 0 0 0 0 0.4757 0.4725 -1.0974 O 0 0 0 0 0 0 0.3332 -0.6656 0.9792 C 0 0 0 0 0 0 9.6296 12.3005 0.4328 H 0 0 0 0 0 0 7.9123 12.1982 0.0607 H 0 0 0 0 0 0 8.4748 13.2817 1.3278 H 0 0 0 0 0 0 9.2466 11.3130 2.6841 H 0 0 0 0 0 0 8.7190 10.2142 1.4598 H 0 0 0 0 0 0 7.8325 12.7254 3.7422 H 0 0 0 0 0 0 6.1321 12.4365 3.8410 H 0 0 0 0 0 0 6.6010 10.2402 5.0663 H 0 0 0 0 0 0 8.3235 10.5802 4.9538 H 0 0 0 0 0 0 7.2804 11.6295 5.9068 H 0 0 0 0 0 0 4.7532 10.7832 3.6719 H 0 0 0 0 0 0 2.8615 9.6041 2.7034 H 0 0 0 0 0 0 5.1765 8.7967 -0.8552 H 0 0 0 0 0 0 7.0639 9.9776 0.0942 H 0 0 0 0 0 0 2.2024 8.3139 -3.5101 H 0 0 0 0 0 0 3.1990 6.8664 -3.3828 H 0 0 0 0 0 0 1.4869 6.7248 -3.7666 H 0 0 0 0 0 0 0.9218 6.3912 0.4831 H 0 0 0 0 0 0 0.8519 5.3738 2.6047 H 0 0 0 0 0 0 0.4164 3.3382 3.9374 H 0 0 0 0 0 0 0.2432 1.1381 2.8469 H 0 0 0 0 0 0 0.9301 2.9829 -0.9978 H 0 0 0 0 0 0 -0.6039 -0.6487 1.5343 H 0 0 0 0 0 0 0.3403 -1.5508 0.3434 H 0 0 0 0 0 0 1.1643 -0.7400 1.6798 H 0 0 0 0 0 0 1 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 11 2 0 0 0 6 7 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 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 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 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03245087 > 15_S_14_18_17_16 > -8.84058 > 8.51901e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03245087-740 $$$$ ZINC03245480 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.9099 0.5880 3.1180 C 0 0 0 0 0 0 -4.3374 1.0622 2.8388 C 0 0 0 0 0 0 -4.4011 1.4824 1.4850 O 0 0 0 0 0 0 -5.6161 1.9010 0.9775 C 0 0 0 0 0 0 -6.8002 2.0201 1.7461 C 0 0 0 0 0 0 -7.9968 2.4561 1.1457 C 0 0 0 0 0 0 -8.0231 2.7768 -0.2238 C 0 0 0 0 0 0 -6.8530 2.6631 -0.9971 C 0 0 0 0 0 0 -5.6487 2.2262 -0.3968 C 0 0 0 0 0 0 -4.4181 2.0749 -1.0823 N 0 0 0 0 0 0 -4.0739 2.3062 -2.3588 C 0 0 0 0 0 0 -4.8388 2.7119 -3.2313 O 0 0 0 0 0 0 -2.6143 2.0075 -2.7096 C 0 0 0 0 0 0 -1.8031 2.2003 -1.5522 O 0 0 0 0 0 0 -0.6110 1.6111 -1.4633 C 0 0 0 0 0 0 -0.1088 0.8746 -2.3130 O 0 0 0 0 0 0 0.0904 1.9345 -0.1427 C 0 0 0 0 0 0 1.1205 0.9408 0.1523 N 0 0 0 0 0 0 0.8762 -0.2408 0.7361 C 0 0 0 0 0 0 -0.2190 -0.6759 1.0881 O 0 0 0 0 0 0 2.1976 -0.9524 0.9876 C 0 0 1 0 0 0 2.4998 -0.6370 1.9884 H 0 0 0 0 0 0 2.3471 -2.4730 0.9044 C 0 0 0 0 0 0 3.8312 -2.7983 1.2262 C 0 0 0 0 0 0 4.8571 -1.9670 0.3993 C 0 0 0 0 0 0 4.5505 -0.4452 0.3555 C 0 0 0 0 0 0 3.0838 -0.3002 -0.0558 C 0 0 2 0 0 0 2.9534 -0.7939 -1.0214 H 0 0 0 0 0 0 2.4032 1.0508 -0.2215 C 0 0 0 0 0 0 2.9551 2.0483 -0.6815 O 0 0 0 0 0 0 -2.6412 -0.2456 2.4681 H 0 0 0 0 0 0 -2.1896 1.3880 2.9466 H 0 0 0 0 0 0 -2.8025 0.2544 4.1500 H 0 0 0 0 0 0 -4.5902 1.8875 3.5062 H 0 0 0 0 0 0 -5.0382 0.2457 3.0202 H 0 0 0 0 0 0 -6.8166 1.7844 2.7988 H 0 0 0 0 0 0 -8.8966 2.5450 1.7371 H 0 0 0 0 0 0 -8.9412 3.1111 -0.6852 H 0 0 0 0 0 0 -6.9050 2.9158 -2.0450 H 0 0 0 0 0 0 -3.6625 1.7575 -0.4910 H 0 0 0 0 0 0 -2.2806 2.6681 -3.5111 H 0 0 0 0 0 0 -2.5641 0.9816 -3.0801 H 0 0 0 0 0 0 0.5323 2.9293 -0.2088 H 0 0 0 0 0 0 -0.6444 1.9568 0.6629 H 0 0 0 0 0 0 2.0745 -2.8358 -0.0878 H 0 0 0 0 0 0 1.6814 -2.9643 1.6155 H 0 0 0 0 0 0 4.0158 -3.8635 1.0802 H 0 0 0 0 0 0 4.0084 -2.6110 2.2865 H 0 0 0 0 0 0 4.8689 -2.3501 -0.6224 H 0 0 0 0 0 0 5.8637 -2.1305 0.7867 H 0 0 0 0 0 0 5.2013 0.0586 -0.3609 H 0 0 0 0 0 0 4.7297 0.0173 1.3270 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 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 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 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03245480 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > -19.4628 > 8.52525e-05 > 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 > ZINC03245480-741 $$$$ ZINC03245481 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.0305 -2.4301 3.7890 C 0 0 0 0 0 0 -2.7172 -3.8262 4.3309 C 0 0 0 0 0 0 -1.3603 -4.1158 4.0334 O 0 0 0 0 0 0 -0.8241 -5.3086 4.4792 C 0 0 0 0 0 0 -1.5655 -6.3127 5.1493 C 0 0 0 0 0 0 -0.9364 -7.5004 5.5687 C 0 0 0 0 0 0 0.4350 -7.6972 5.3241 C 0 0 0 0 0 0 1.1815 -6.7071 4.6588 C 0 0 0 0 0 0 0.5522 -5.5129 4.2354 C 0 0 0 0 0 0 1.2090 -4.4541 3.5615 N 0 0 0 0 0 0 2.4801 -4.3055 3.1572 C 0 0 0 0 0 0 3.3735 -5.1324 3.3272 O 0 0 0 0 0 0 2.7952 -2.9817 2.4562 C 0 0 0 0 0 0 1.6194 -2.5026 1.8051 O 0 0 0 0 0 0 1.4735 -1.2025 1.5495 C 0 0 0 0 0 0 2.2822 -0.3190 1.8362 O 0 0 0 0 0 0 0.1396 -0.9021 0.8629 C 0 0 0 0 0 0 -0.1732 0.5237 0.9349 N 0 0 0 0 0 0 -0.7138 1.1162 2.0089 C 0 0 0 0 0 0 -1.1886 0.5575 2.9965 O 0 0 0 0 0 0 -0.5782 2.6246 1.8638 C 0 0 2 0 0 0 0.3740 2.8628 2.3432 H 0 0 0 0 0 0 -1.6296 3.6063 2.3853 C 0 0 0 0 0 0 -1.1156 5.0337 2.0535 C 0 0 0 0 0 0 -0.6809 5.2235 0.5693 C 0 0 0 0 0 0 0.2352 4.0921 0.0283 C 0 0 0 0 0 0 -0.4533 2.7663 0.3594 C 0 0 1 0 0 0 -1.4433 2.7758 -0.1014 H 0 0 0 0 0 0 0.1384 1.4152 -0.0165 C 0 0 0 0 0 0 0.7341 1.1949 -1.0689 O 0 0 0 0 0 0 -2.8731 -2.3822 2.7115 H 0 0 0 0 0 0 -4.0658 -2.1550 3.9896 H 0 0 0 0 0 0 -2.3901 -1.6782 4.2516 H 0 0 0 0 0 0 -3.3749 -4.5605 3.8635 H 0 0 0 0 0 0 -2.8865 -3.8489 5.4087 H 0 0 0 0 0 0 -2.6187 -6.1966 5.3522 H 0 0 0 0 0 0 -1.5072 -8.2626 6.0793 H 0 0 0 0 0 0 0.9183 -8.6084 5.6461 H 0 0 0 0 0 0 2.2316 -6.8867 4.4859 H 0 0 0 0 0 0 0.5980 -3.6838 3.3279 H 0 0 0 0 0 0 3.5903 -3.1274 1.7238 H 0 0 0 0 0 0 3.1628 -2.2855 3.2128 H 0 0 0 0 0 0 -0.6522 -1.4795 1.3415 H 0 0 0 0 0 0 0.1951 -1.2246 -0.1773 H 0 0 0 0 0 0 -1.7665 3.4865 3.4611 H 0 0 0 0 0 0 -2.5986 3.4225 1.9192 H 0 0 0 0 0 0 -0.2606 5.2547 2.6946 H 0 0 0 0 0 0 -1.8767 5.7708 2.3131 H 0 0 0 0 0 0 -0.1859 6.1882 0.4499 H 0 0 0 0 0 0 -1.5776 5.2736 -0.0503 H 0 0 0 0 0 0 1.2252 4.1395 0.4845 H 0 0 0 0 0 0 0.3777 4.1926 -1.0487 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 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 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 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03245481 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > -19.3737 > 9.9015e-05 > 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 > ZINC03245481-742 $$$$ ZINC03245482 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.0477 2.1937 2.7435 C 0 0 0 0 0 0 -0.4433 1.9089 2.5517 C 0 0 0 0 0 0 -0.6566 1.6007 1.1832 O 0 0 0 0 0 0 -1.9469 1.3621 0.7507 C 0 0 0 0 0 0 -3.0773 1.3239 1.6039 C 0 0 0 0 0 0 -4.3582 1.0726 1.0762 C 0 0 0 0 0 0 -4.5232 0.8576 -0.3043 C 0 0 0 0 0 0 -3.4076 0.8924 -1.1613 C 0 0 0 0 0 0 -2.1190 1.1436 -0.6342 C 0 0 0 0 0 0 -0.9328 1.2024 -1.4064 N 0 0 0 0 0 0 -0.7121 1.0254 -2.7184 C 0 0 0 0 0 0 -1.5813 0.7732 -3.5501 O 0 0 0 0 0 0 0.7436 1.1802 -3.1662 C 0 0 0 0 0 0 1.6079 0.8366 -2.0845 O 0 0 0 0 0 0 2.8586 1.2957 -2.0522 C 0 0 0 0 0 0 3.3778 2.0260 -2.8972 O 0 0 0 0 0 0 3.6070 0.8279 -0.8027 C 0 0 0 0 0 0 4.7696 1.6771 -0.5465 N 0 0 0 0 0 0 5.9977 1.4182 -0.9962 C 0 0 0 0 0 0 6.3580 0.3883 -1.5644 O 0 0 0 0 0 0 6.9166 2.6104 -0.7479 C 0 0 2 0 0 0 6.9595 3.1187 -1.7125 H 0 0 0 0 0 0 8.3748 2.2827 -0.3445 C 0 0 0 0 0 0 8.5761 2.0972 1.1631 C 0 0 0 0 0 0 8.0409 3.3187 1.9151 C 0 0 0 0 0 0 6.5259 3.4358 1.7174 C 0 0 0 0 0 0 6.0918 3.4872 0.2269 C 0 0 2 0 0 0 6.0616 4.5181 -0.1269 H 0 0 0 0 0 0 4.7082 2.8460 0.0960 C 0 0 0 0 0 0 3.6919 3.3459 0.5772 O 0 0 0 0 0 0 1.2700 2.4352 3.7827 H 0 0 0 0 0 0 1.6517 1.3310 2.4623 H 0 0 0 0 0 0 1.3663 3.0367 2.1294 H 0 0 0 0 0 0 -1.0254 2.7849 2.8426 H 0 0 0 0 0 0 -0.7440 1.0709 3.1824 H 0 0 0 0 0 0 -2.9880 1.4827 2.6673 H 0 0 0 0 0 0 -5.2164 1.0447 1.7320 H 0 0 0 0 0 0 -5.5060 0.6651 -0.7098 H 0 0 0 0 0 0 -3.5660 0.7243 -2.2156 H 0 0 0 0 0 0 -0.1034 1.3879 -0.8595 H 0 0 0 0 0 0 0.9419 0.5311 -4.0202 H 0 0 0 0 0 0 0.8832 2.2128 -3.4924 H 0 0 0 0 0 0 2.9330 0.8532 0.0544 H 0 0 0 0 0 0 3.9166 -0.2085 -0.9413 H 0 0 0 0 0 0 8.7259 1.3954 -0.8745 H 0 0 0 0 0 0 9.0182 3.0954 -0.6839 H 0 0 0 0 0 0 8.0752 1.1900 1.5049 H 0 0 0 0 0 0 9.6373 1.9627 1.3779 H 0 0 0 0 0 0 8.2676 3.2292 2.9785 H 0 0 0 0 0 0 8.5397 4.2252 1.5682 H 0 0 0 0 0 0 6.1563 4.3250 2.2302 H 0 0 0 0 0 0 6.0569 2.5917 2.2283 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 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 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 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03245482 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > -27.4455 > 7.77936e-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 > ZINC03245482-743 $$$$ ZINC03247998 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -0.1375 3.9424 1.7331 C 0 0 0 0 0 0 0.6930 3.7297 0.4522 C 0 0 0 0 0 0 1.9404 4.6350 0.5456 C 0 0 0 0 0 0 -0.1266 4.1859 -0.7710 C 0 0 0 0 0 0 1.0440 2.2376 0.3086 C 0 0 0 0 0 0 0.0053 1.2833 0.2113 C 0 0 0 0 0 0 0.2907 -0.0887 0.0791 C 0 0 0 0 0 0 1.6194 -0.5490 0.0399 C 0 0 0 0 0 0 2.6663 0.3986 0.1366 C 0 0 0 0 0 0 2.3805 1.7717 0.2689 C 0 0 0 0 0 0 1.8070 -1.9078 -0.0914 O 0 0 0 0 0 0 3.1394 -2.4013 -0.1333 C 0 0 0 0 0 0 3.0832 -3.9276 -0.2822 C 0 0 0 0 0 0 4.4626 -4.5820 -0.3349 C 0 0 0 0 0 0 5.5073 -3.9350 -0.2572 O 0 0 0 0 0 0 4.3886 -5.9057 -0.4676 O 0 0 0 0 0 0 5.5918 -6.6589 -0.5441 C 0 0 0 0 0 0 5.2810 -8.1594 -0.6706 C 0 0 0 0 0 0 4.1309 -8.4744 -1.0051 O 0 0 0 0 0 0 6.3557 -9.1721 -0.3655 C 0 0 0 0 0 0 6.0234 -10.4557 0.0107 C 0 0 0 0 0 0 6.9918 -11.4159 0.3157 N 0 0 0 0 0 0 8.3683 -11.1224 0.1995 C 0 0 0 0 0 0 9.2280 -11.9871 0.3883 O 0 0 0 0 0 0 8.7118 -9.8075 -0.1440 N 0 0 0 0 0 0 7.7810 -8.7949 -0.4447 C 0 0 0 0 0 0 8.1909 -7.6800 -0.7807 O 0 0 0 0 0 0 10.1185 -9.4612 -0.2493 C 0 0 0 0 0 0 6.6947 -12.7723 0.7411 C 0 0 0 0 0 0 4.7038 -10.8863 0.1109 N 0 0 0 0 0 0 0.4104 3.6089 2.6153 H 0 0 0 0 0 0 -0.3845 4.9945 1.8788 H 0 0 0 0 0 0 -1.0791 3.3941 1.7091 H 0 0 0 0 0 0 2.5628 4.5569 -0.3467 H 0 0 0 0 0 0 1.6614 5.6844 0.6465 H 0 0 0 0 0 0 2.5551 4.3859 1.4115 H 0 0 0 0 0 0 -1.0678 3.6439 -0.8612 H 0 0 0 0 0 0 -0.3732 5.2465 -0.7134 H 0 0 0 0 0 0 0.4292 4.0281 -1.6961 H 0 0 0 0 0 0 -1.0274 1.5960 0.2373 H 0 0 0 0 0 0 -0.5195 -0.7990 0.0064 H 0 0 0 0 0 0 3.7027 0.0992 0.1117 H 0 0 0 0 0 0 3.2163 2.4496 0.3383 H 0 0 0 0 0 0 3.6755 -1.9640 -0.9777 H 0 0 0 0 0 0 3.6668 -2.1354 0.7847 H 0 0 0 0 0 0 2.5286 -4.3582 0.5510 H 0 0 0 0 0 0 2.5426 -4.1888 -1.1916 H 0 0 0 0 0 0 6.1665 -6.3334 -1.4123 H 0 0 0 0 0 0 6.1914 -6.4816 0.3499 H 0 0 0 0 0 0 10.2727 -8.5009 0.2462 H 0 0 0 0 0 0 10.7441 -10.2035 0.2467 H 0 0 0 0 0 0 10.3523 -9.4029 -1.3132 H 0 0 0 0 0 0 6.8009 -13.4123 -0.1359 H 0 0 0 0 0 0 7.3896 -13.0580 1.5336 H 0 0 0 0 0 0 5.6907 -12.8245 1.1563 H 0 0 0 0 0 0 3.9814 -10.2814 -0.2786 H 0 0 0 0 0 0 4.4790 -11.8699 0.1006 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 11 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 13 47 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 48 1 0 0 0 17 49 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03247998 > 18.8351 > 8.00034e-05 > 1 > ZINC03247998-744 $$$$ ZINC03248304 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -6.8440 1.6055 10.3881 C 0 0 0 0 0 0 -7.5567 2.8602 10.2520 N 0 0 0 0 0 0 -8.4251 3.4359 11.0975 C 0 0 0 0 0 0 -8.9178 4.6025 10.6860 N 0 0 0 0 0 0 -8.3224 4.8165 9.4599 N 0 0 0 0 0 0 -7.5285 3.7593 9.2493 C 0 0 0 0 0 0 -6.5225 3.5168 7.8215 S 0 0 0 0 0 0 -6.9997 4.9896 6.8722 C 0 0 0 0 0 0 -6.2537 4.9985 5.5520 C 0 0 0 0 0 0 -6.8276 4.4047 4.4096 C 0 0 0 0 0 0 -6.1317 4.4091 3.1850 C 0 0 0 0 0 0 -4.8498 4.9934 3.0910 C 0 0 0 0 0 0 -4.2832 5.5988 4.2376 C 0 0 0 0 0 0 -4.9796 5.5951 5.4622 C 0 0 0 0 0 0 -4.1278 4.9942 1.7746 C 0 0 0 0 0 0 -4.7341 5.0144 0.7026 O 0 0 0 0 0 0 -2.7957 4.8954 1.8389 N 0 0 0 0 0 0 -2.0352 4.8062 0.6769 N 0 0 0 0 0 0 -0.8430 4.0978 0.6252 C 0 0 0 0 0 0 -0.4170 3.2853 1.6161 C 0 0 0 0 0 0 -1.2381 1.9966 1.6781 C 0 0 0 0 0 0 -1.0724 1.2666 0.3118 C 0 0 2 0 0 0 -1.6966 0.3726 0.2903 H 0 0 0 0 0 0 0.4112 0.8717 0.1289 C 0 0 0 0 0 0 1.2852 2.1460 0.1897 C 0 0 2 0 0 0 2.3378 1.8785 0.0902 H 0 0 0 0 0 0 1.0441 2.8531 1.5394 C 0 0 0 0 0 0 0.8769 3.1164 -0.9430 C 0 0 0 0 0 0 -0.6095 3.5092 -0.7654 C 0 0 1 0 0 0 -1.4710 2.2192 -0.8517 C 0 0 0 0 0 0 -5.7696 1.7902 10.3646 H 0 0 0 0 0 0 -7.1027 1.1235 11.3312 H 0 0 0 0 0 0 -7.1092 0.9425 9.5640 H 0 0 0 0 0 0 -8.7075 2.9926 12.0415 H 0 0 0 0 0 0 -6.7663 5.8912 7.4401 H 0 0 0 0 0 0 -8.0762 4.9858 6.6954 H 0 0 0 0 0 0 -7.8032 3.9437 4.4681 H 0 0 0 0 0 0 -6.5818 3.9574 2.3115 H 0 0 0 0 0 0 -3.3164 6.0783 4.1884 H 0 0 0 0 0 0 -4.5348 6.0534 6.3340 H 0 0 0 0 0 0 -2.2954 4.8055 2.7098 H 0 0 0 0 0 0 -2.5805 4.8993 -0.1739 H 0 0 0 0 0 0 -2.2896 2.2223 1.8570 H 0 0 0 0 0 0 -0.9114 1.3693 2.5083 H 0 0 0 0 0 0 0.7130 0.1699 0.9076 H 0 0 0 0 0 0 0.5550 0.3561 -0.8215 H 0 0 0 0 0 0 1.3003 2.2074 2.3803 H 0 0 0 0 0 0 1.6781 3.7370 1.6209 H 0 0 0 0 0 0 1.5040 4.0087 -0.9184 H 0 0 0 0 0 0 1.0362 2.6545 -1.9181 H 0 0 0 0 0 0 -0.9032 4.2185 -1.5407 H 0 0 0 0 0 0 -1.3316 1.7283 -1.8156 H 0 0 0 0 0 0 -2.5323 2.4634 -0.7848 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 34 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 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 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 29 1 0 0 0 19 20 2 0 0 0 20 27 1 0 0 0 20 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 22 30 1 0 0 0 22 24 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 25 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 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 30 53 1 0 0 0 M END > ZINC03248304 > 22_R_21_30_24_23 > 25_S_27_28_24_26 > 70.4988 > 9.64754e-05 > 1 > 22_R_21_30_24_23 > 25_S_27_28_24_26 > 29_S_19_30_28_51 > 22_R_21_30_24_23 > 25_S_27_28_24_26 > 29_S_19_30_28_51 > ZINC03248304-745 $$$$ ZINC03269178 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.5843 -1.4222 2.0675 C 0 0 0 0 0 0 -4.0600 -1.5086 2.1694 C 0 0 0 0 0 0 -3.5148 -1.1002 0.9245 O 0 0 0 0 0 0 -2.1406 -1.0504 0.7870 C 0 0 0 0 0 0 -1.2262 -1.4521 1.7918 C 0 0 0 0 0 0 0.1610 -1.3684 1.5656 C 0 0 0 0 0 0 0.6480 -0.8842 0.3378 C 0 0 0 0 0 0 -0.2505 -0.4825 -0.6678 C 0 0 0 0 0 0 -1.6449 -0.5662 -0.4442 C 0 0 0 0 0 0 -2.6326 -0.1860 -1.3856 N 0 0 0 0 0 0 -2.5399 0.2881 -2.6379 C 0 0 0 0 0 0 -1.4849 0.4966 -3.2332 O 0 0 0 0 0 0 -3.8729 0.5911 -3.3296 C 0 0 0 0 0 0 -4.9202 -0.1249 -2.6771 O 0 0 0 0 0 0 -6.1941 0.2062 -2.8934 C 0 0 0 0 0 0 -6.5840 1.1042 -3.6376 O 0 0 0 0 0 0 -7.1536 -0.6717 -2.0896 C 0 0 0 0 0 0 -8.5488 -0.0423 -1.9034 C 0 0 0 0 0 0 -9.3979 -0.8541 -1.0215 N 0 0 0 0 0 0 -9.3663 -0.7929 0.3158 C 0 0 0 0 0 0 -8.5895 -0.1145 0.9865 O 0 0 0 0 0 0 -10.4585 -1.6578 0.9488 C 0 0 1 0 0 0 -10.0278 -2.3090 1.7098 H 0 0 0 0 0 0 -11.5304 -0.7249 1.5761 C 0 0 0 0 0 0 -12.9441 -1.3158 1.5667 C 0 0 0 0 0 0 -13.3430 -1.6995 0.1393 C 0 0 0 0 0 0 -12.4289 -2.8158 -0.3762 C 0 0 0 0 0 0 -10.9189 -2.4902 -0.2711 C 0 0 1 0 0 0 -10.3894 -3.4440 -0.2545 H 0 0 0 0 0 0 -10.3038 -1.7404 -1.4488 C 0 0 0 0 0 0 -10.5872 -1.9825 -2.6208 O 0 0 0 0 0 0 -5.9045 -0.4029 1.8491 H 0 0 0 0 0 0 -5.9625 -2.0666 1.2740 H 0 0 0 0 0 0 -6.0578 -1.7259 3.0010 H 0 0 0 0 0 0 -3.7627 -2.5331 2.3982 H 0 0 0 0 0 0 -3.7073 -0.8601 2.9730 H 0 0 0 0 0 0 -1.5633 -1.8291 2.7447 H 0 0 0 0 0 0 0.8534 -1.6762 2.3358 H 0 0 0 0 0 0 1.7125 -0.8191 0.1639 H 0 0 0 0 0 0 0.1530 -0.1143 -1.5987 H 0 0 0 0 0 0 -3.5797 -0.3152 -1.0567 H 0 0 0 0 0 0 -4.0386 1.6695 -3.2887 H 0 0 0 0 0 0 -3.8182 0.3005 -4.3798 H 0 0 0 0 0 0 -7.2404 -1.6337 -2.5946 H 0 0 0 0 0 0 -6.6999 -0.8608 -1.1162 H 0 0 0 0 0 0 -8.4513 0.9616 -1.4848 H 0 0 0 0 0 0 -9.0293 0.0902 -2.8751 H 0 0 0 0 0 0 -11.2409 -0.4809 2.5993 H 0 0 0 0 0 0 -11.5659 0.2321 1.0502 H 0 0 0 0 0 0 -12.9958 -2.1870 2.2216 H 0 0 0 0 0 0 -13.6504 -0.5866 1.9665 H 0 0 0 0 0 0 -14.3807 -2.0356 0.1197 H 0 0 0 0 0 0 -13.2887 -0.8297 -0.5177 H 0 0 0 0 0 0 -12.6287 -3.7214 0.1979 H 0 0 0 0 0 0 -12.6945 -3.0616 -1.4061 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 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 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 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 30 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 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03269178 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > 6.93545 > 0.000107013 > 1 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > ZINC03269178-746 $$$$ ZINC03269180 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.7842 -1.9052 1.7967 C 0 0 0 0 0 0 -4.2641 -2.0259 1.9245 C 0 0 0 0 0 0 -3.6800 -1.4209 0.7814 O 0 0 0 0 0 0 -2.3020 -1.3637 0.6926 C 0 0 0 0 0 0 -1.4198 -1.9383 1.6406 C 0 0 0 0 0 0 -0.0260 -1.8328 1.4704 C 0 0 0 0 0 0 0.4997 -1.1546 0.3555 C 0 0 0 0 0 0 -0.3665 -0.5801 -0.5929 C 0 0 0 0 0 0 -1.7672 -0.6853 -0.4253 C 0 0 0 0 0 0 -2.7245 -0.1418 -1.3163 N 0 0 0 0 0 0 -2.5940 0.5303 -2.4709 C 0 0 0 0 0 0 -1.5217 0.8212 -2.9964 O 0 0 0 0 0 0 -3.9061 0.9573 -3.1373 C 0 0 0 0 0 0 -4.9789 0.1749 -2.6154 O 0 0 0 0 0 0 -6.2423 0.5628 -2.7921 C 0 0 0 0 0 0 -6.6054 1.5682 -3.4001 O 0 0 0 0 0 0 -7.2279 -0.4003 -2.1305 C 0 0 0 0 0 0 -8.5994 0.2364 -1.8308 C 0 0 0 0 0 0 -9.4526 -0.6640 -1.0468 N 0 0 0 0 0 0 -10.3841 -1.4801 -1.5693 C 0 0 0 0 0 0 -10.5980 -1.6931 -2.7608 O 0 0 0 0 0 0 -11.2118 -2.0806 -0.4422 C 0 0 1 0 0 0 -12.0412 -1.3839 -0.3026 H 0 0 0 0 0 0 -11.7880 -3.4971 -0.5033 C 0 0 0 0 0 0 -12.5608 -3.7279 0.8238 C 0 0 0 0 0 0 -11.7429 -3.3802 2.1033 C 0 0 0 0 0 0 -11.0181 -2.0086 2.0369 C 0 0 0 0 0 0 -10.2431 -1.9793 0.7178 C 0 0 2 0 0 0 -9.5578 -2.8295 0.7106 H 0 0 0 0 0 0 -9.3924 -0.7929 0.2898 C 0 0 0 0 0 0 -8.7037 -0.1340 1.0665 O 0 0 0 0 0 0 -6.2868 -2.3551 2.6528 H 0 0 0 0 0 0 -6.0891 -0.8595 1.7445 H 0 0 0 0 0 0 -6.1436 -2.4029 0.8961 H 0 0 0 0 0 0 -3.9808 -3.0778 1.9860 H 0 0 0 0 0 0 -3.9303 -1.5257 2.8351 H 0 0 0 0 0 0 -1.7869 -2.4663 2.5068 H 0 0 0 0 0 0 0.6416 -2.2731 2.1969 H 0 0 0 0 0 0 1.5692 -1.0729 0.2249 H 0 0 0 0 0 0 0.0659 -0.0650 -1.4371 H 0 0 0 0 0 0 -3.6815 -0.3115 -1.0386 H 0 0 0 0 0 0 -4.0544 2.0216 -2.9437 H 0 0 0 0 0 0 -3.8334 0.8204 -4.2173 H 0 0 0 0 0 0 -7.3503 -1.2667 -2.7807 H 0 0 0 0 0 0 -6.7754 -0.7568 -1.2047 H 0 0 0 0 0 0 -8.4661 1.1726 -1.2844 H 0 0 0 0 0 0 -9.0957 0.5064 -2.7654 H 0 0 0 0 0 0 -10.9939 -4.2351 -0.6259 H 0 0 0 0 0 0 -12.4544 -3.6036 -1.3607 H 0 0 0 0 0 0 -12.9066 -4.7613 0.8753 H 0 0 0 0 0 0 -13.4638 -3.1154 0.8133 H 0 0 0 0 0 0 -10.9985 -4.1622 2.2613 H 0 0 0 0 0 0 -12.3941 -3.4123 2.9780 H 0 0 0 0 0 0 -10.3404 -1.8891 2.8835 H 0 0 0 0 0 0 -11.7339 -1.1867 2.0853 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 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 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 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 30 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 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03269180 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > 14.624 > 9.62297e-05 > 1 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > ZINC03269180-747 $$$$ ZINC03269183 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -5.5841 -1.3473 2.0805 C 0 0 0 0 0 0 -4.0601 -1.4377 2.1841 C 0 0 0 0 0 0 -3.5142 -1.0771 0.9249 O 0 0 0 0 0 0 -2.1400 -1.0394 0.7844 C 0 0 0 0 0 0 -1.2265 -1.4093 1.8023 C 0 0 0 0 0 0 0.1609 -1.3408 1.5720 C 0 0 0 0 0 0 0.6490 -0.9036 0.3271 C 0 0 0 0 0 0 -0.2486 -0.5339 -0.6915 C 0 0 0 0 0 0 -1.6431 -0.6024 -0.4638 C 0 0 0 0 0 0 -2.6299 -0.2513 -1.4174 N 0 0 0 0 0 0 -2.5360 0.1770 -2.6861 C 0 0 0 0 0 0 -1.4807 0.3585 -3.2894 O 0 0 0 0 0 0 -3.8682 0.4617 -3.3870 C 0 0 0 0 0 0 -4.9185 -0.2250 -2.7083 O 0 0 0 0 0 0 -6.1909 0.1045 -2.9352 C 0 0 0 0 0 0 -6.5770 0.9772 -3.7109 O 0 0 0 0 0 0 -7.1540 -0.7389 -2.0995 C 0 0 0 0 0 0 -8.5458 -0.0962 -1.9349 C 0 0 0 0 0 0 -9.3980 -0.8713 -1.0236 N 0 0 0 0 0 0 -10.3089 -1.7678 -1.4180 C 0 0 0 0 0 0 -10.5947 -2.0504 -2.5803 O 0 0 0 0 0 0 -10.9266 -2.4716 -0.2135 C 0 0 2 0 0 0 -10.4019 -3.4268 -0.1631 H 0 0 0 0 0 0 -12.4383 -2.7931 -0.3056 C 0 0 0 0 0 0 -13.3462 -1.6542 0.1702 C 0 0 0 0 0 0 -12.9439 -1.2215 1.5825 C 0 0 0 0 0 0 -11.5271 -0.6379 1.5694 C 0 0 0 0 0 0 -10.4607 -1.5982 0.9752 C 0 0 2 0 0 0 -10.0325 -2.2238 1.7588 H 0 0 0 0 0 0 -9.3648 -0.7622 0.3105 C 0 0 0 0 0 0 -8.5838 -0.0640 0.9557 O 0 0 0 0 0 0 -5.8994 -0.3348 1.8258 H 0 0 0 0 0 0 -5.9665 -2.0179 1.3111 H 0 0 0 0 0 0 -6.0581 -1.6147 3.0248 H 0 0 0 0 0 0 -3.7678 -2.4548 2.4494 H 0 0 0 0 0 0 -3.7033 -0.7625 2.9635 H 0 0 0 0 0 0 -1.5645 -1.7501 2.7684 H 0 0 0 0 0 0 0.8525 -1.6242 2.3523 H 0 0 0 0 0 0 1.7136 -0.8503 0.1501 H 0 0 0 0 0 0 0.1559 -0.2014 -1.6353 H 0 0 0 0 0 0 -3.5772 -0.3637 -1.0832 H 0 0 0 0 0 0 -4.0284 1.5417 -3.3849 H 0 0 0 0 0 0 -3.8161 0.1332 -4.4261 H 0 0 0 0 0 0 -7.2462 -1.7180 -2.5695 H 0 0 0 0 0 0 -6.7002 -0.8952 -1.1204 H 0 0 0 0 0 0 -8.4428 0.9217 -1.5528 H 0 0 0 0 0 0 -9.0266 0.0038 -2.9104 H 0 0 0 0 0 0 -12.6420 -3.6763 0.3009 H 0 0 0 0 0 0 -12.7062 -3.0744 -1.3257 H 0 0 0 0 0 0 -14.3856 -1.9855 0.1636 H 0 0 0 0 0 0 -13.2882 -0.8090 -0.5177 H 0 0 0 0 0 0 -12.9993 -2.0683 2.2684 H 0 0 0 0 0 0 -13.6460 -0.4748 1.9564 H 0 0 0 0 0 0 -11.2354 -0.3586 2.5829 H 0 0 0 0 0 0 -11.5584 0.2998 1.0095 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 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 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 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 30 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 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03269183 > 22_R_20_28_24_23 > 28_S_30_22_27_29 > 6.93545 > 0.000117612 > 1 > 22_R_20_28_24_23 > 28_S_30_22_27_29 > 22_R_20_28_24_23 > 28_S_30_22_27_29 > ZINC03269183-748 $$$$ ZINC03271596 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 0.2595 1.7932 -1.1566 C 0 0 0 0 0 0 0.7728 2.7200 -0.0449 C 0 0 0 0 0 0 1.4745 3.9490 -0.6456 C 0 0 0 0 0 0 -0.3757 3.1218 0.9076 C 0 0 0 0 0 0 0.0893 3.8480 2.1682 C 0 0 0 0 0 0 -0.1190 5.1692 2.3242 C 0 0 0 0 0 0 0.2896 6.0195 3.5175 C 0 0 0 0 0 0 -0.9455 6.6376 4.1861 C 0 0 0 0 0 0 1.2913 7.0996 3.0877 C 0 0 0 0 0 0 0.7324 3.0856 3.1343 N 0 0 0 0 0 0 0.8657 1.7040 3.0600 N 0 0 0 0 0 0 1.3304 1.0010 4.0980 C 0 0 0 0 0 0 1.6830 1.5345 5.1507 O 0 0 0 0 0 0 1.4748 -0.4768 3.8735 C 0 0 0 0 0 0 0.5702 -1.1836 3.0458 C 0 0 0 0 0 0 0.7143 -2.5721 2.8562 C 0 0 0 0 0 0 1.7581 -3.2710 3.4961 C 0 0 0 0 0 0 2.6487 -2.5753 4.3388 C 0 0 0 0 0 0 2.5046 -1.1870 4.5283 C 0 0 0 0 0 0 1.9076 -4.7669 3.2975 C 0 0 0 0 0 0 0.8948 -5.6411 4.5251 S 0 0 0 0 0 0 1.2742 -7.3036 4.0767 C 0 0 0 0 0 0 2.0501 -7.6640 3.0468 N 0 0 0 0 0 0 2.0767 -9.0435 3.0597 N 0 0 0 0 0 0 1.3134 -9.3825 4.0968 C 0 0 0 0 0 0 0.7846 -8.3493 4.7701 N 0 0 0 0 0 0 -0.0810 -8.3630 5.9327 C 0 0 0 0 0 0 -0.4922 2.2890 -1.7720 H 0 0 0 0 0 0 1.0710 1.4796 -1.8143 H 0 0 0 0 0 0 -0.1920 0.8904 -0.7441 H 0 0 0 0 0 0 1.5238 2.1629 0.5154 H 0 0 0 0 0 0 0.7801 4.5649 -1.2178 H 0 0 0 0 0 0 1.9112 4.5768 0.1320 H 0 0 0 0 0 0 2.2845 3.6537 -1.3131 H 0 0 0 0 0 0 -0.9454 2.2408 1.2058 H 0 0 0 0 0 0 -1.0935 3.7465 0.3733 H 0 0 0 0 0 0 -0.6239 5.7076 1.5341 H 0 0 0 0 0 0 0.7836 5.3936 4.2603 H 0 0 0 0 0 0 -0.6673 7.2230 5.0631 H 0 0 0 0 0 0 -1.6402 5.8642 4.5164 H 0 0 0 0 0 0 -1.4827 7.2970 3.5036 H 0 0 0 0 0 0 1.6195 7.6948 3.9405 H 0 0 0 0 0 0 2.1796 6.6531 2.6389 H 0 0 0 0 0 0 0.8563 7.7805 2.3551 H 0 0 0 0 0 0 1.0436 3.4988 4.0079 H 0 0 0 0 0 0 0.6356 1.2817 2.1739 H 0 0 0 0 0 0 -0.2492 -0.6733 2.5607 H 0 0 0 0 0 0 0.0149 -3.1035 2.2266 H 0 0 0 0 0 0 3.4408 -3.1047 4.8487 H 0 0 0 0 0 0 3.1879 -0.6619 5.1817 H 0 0 0 0 0 0 1.5936 -5.0436 2.2901 H 0 0 0 0 0 0 2.9538 -5.0572 3.4039 H 0 0 0 0 0 0 1.1374 -10.4130 4.3695 H 0 0 0 0 0 0 -1.0237 -7.8699 5.6931 H 0 0 0 0 0 0 -0.2832 -9.3885 6.2423 H 0 0 0 0 0 0 0.4001 -7.8305 6.7537 H 0 0 0 0 0 0 1 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 2 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 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 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 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 24 25 2 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 M END > ZINC03271596 > -1.7964 > 7.28194e-05 > 1 > ZINC03271596-749 $$$$ ZINC03272496 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 2.7470 -0.6684 -1.3177 C 0 0 0 0 0 0 1.4496 -0.1543 -0.7292 C 0 0 0 0 0 0 1.3475 0.0912 0.6529 C 0 0 0 0 0 0 0.1434 0.5717 1.1996 C 0 0 0 0 0 0 -0.9755 0.8216 0.3686 C 0 0 0 0 0 0 -0.8711 0.5679 -1.0223 C 0 0 0 0 0 0 0.3397 0.0848 -1.5619 C 0 0 0 0 0 0 -2.0461 0.8095 -1.9558 C 0 0 0 0 0 0 -2.2224 1.2911 0.8665 N 0 0 0 0 0 0 -2.5399 1.8575 2.0450 C 0 0 0 0 0 0 -1.7475 2.0668 2.9607 O 0 0 0 0 0 0 -3.9998 2.2883 2.2077 C 0 0 0 0 0 0 -4.8227 1.5491 1.3085 O 0 0 0 0 0 0 -6.0650 1.9696 1.0433 C 0 0 0 0 0 0 -6.5824 2.9727 1.5358 O 0 0 0 0 0 0 -6.7779 1.0126 0.0618 C 0 0 2 0 0 0 -7.0411 0.1235 0.6353 H 0 0 0 0 0 0 -5.8514 0.5461 -1.1011 C 0 0 0 0 0 0 -6.5143 -0.3723 -2.1521 C 0 0 0 0 0 0 -5.5364 -0.6752 -3.2968 C 0 0 0 0 0 0 -7.0407 -1.6787 -1.5355 C 0 0 0 0 0 0 -8.0246 1.6424 -0.4195 N 0 0 0 0 0 0 -9.2270 1.2846 0.0366 C 0 0 0 0 0 0 -9.4476 0.3758 0.8374 O 0 0 0 0 0 0 -10.3478 2.1289 -0.5722 C 0 0 1 0 0 0 -10.9627 1.4557 -1.1701 H 0 0 0 0 0 0 -11.2284 2.7887 0.5235 C 0 0 0 0 0 0 -10.6313 4.0729 1.0616 C 0 0 0 0 0 0 -9.9575 4.9133 0.2654 C 0 0 0 0 0 0 -9.7641 4.6159 -1.2075 C 0 0 0 0 0 0 -9.5665 3.1027 -1.4943 C 0 0 1 0 0 0 -9.8012 2.9014 -2.5399 H 0 0 0 0 0 0 -8.1157 2.6708 -1.2733 C 0 0 0 0 0 0 -7.1735 3.2239 -1.8413 O 0 0 0 0 0 0 2.5567 -1.3108 -2.1779 H 0 0 0 0 0 0 3.3690 0.1662 -1.6419 H 0 0 0 0 0 0 3.3061 -1.2485 -0.5829 H 0 0 0 0 0 0 2.1904 -0.0887 1.3043 H 0 0 0 0 0 0 0.1041 0.7337 2.2657 H 0 0 0 0 0 0 0.4207 -0.1043 -2.6226 H 0 0 0 0 0 0 -2.4359 1.8210 -1.8372 H 0 0 0 0 0 0 -1.7556 0.6894 -2.9997 H 0 0 0 0 0 0 -2.8437 0.0972 -1.7483 H 0 0 0 0 0 0 -3.0002 1.2294 0.2292 H 0 0 0 0 0 0 -4.3226 2.1169 3.2358 H 0 0 0 0 0 0 -4.0559 3.3615 2.0145 H 0 0 0 0 0 0 -5.4156 1.4132 -1.5996 H 0 0 0 0 0 0 -5.0049 0.0038 -0.6784 H 0 0 0 0 0 0 -7.3609 0.1528 -2.5951 H 0 0 0 0 0 0 -4.6637 -1.2251 -2.9429 H 0 0 0 0 0 0 -6.0121 -1.2759 -4.0728 H 0 0 0 0 0 0 -5.1836 0.2429 -3.7684 H 0 0 0 0 0 0 -7.8147 -1.4921 -0.7907 H 0 0 0 0 0 0 -7.4819 -2.3227 -2.2969 H 0 0 0 0 0 0 -6.2423 -2.2414 -1.0504 H 0 0 0 0 0 0 -12.2179 3.0148 0.1255 H 0 0 0 0 0 0 -11.3883 2.1004 1.3556 H 0 0 0 0 0 0 -10.8064 4.3166 2.1006 H 0 0 0 0 0 0 -9.5758 5.8505 0.6471 H 0 0 0 0 0 0 -8.9116 5.1921 -1.5722 H 0 0 0 0 0 0 -10.6340 4.9911 -1.7471 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 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 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 18 1 0 0 0 16 22 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 21 55 1 0 0 0 22 33 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 25 31 1 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 33 34 2 0 0 0 M END > ZINC03272496 > 16_S_22_14_18_17 > 25_S_23_31_27_26 > 31_R_33_25_30_32 > -13.0246 > 5.56543e-05 > 1 > 16_S_22_14_18_17 > 25_S_23_31_27_26 > 31_R_33_25_30_32 > 16_S_22_14_18_17 > 25_S_23_31_27_26 > 31_R_33_25_30_32 > ZINC03272496-750 $$$$ ZINC03272500 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -5.4168 -2.1451 1.6763 C 0 0 0 0 0 0 -3.8872 -2.1877 1.6619 C 0 0 0 0 0 0 -3.4379 -1.3953 0.5738 O 0 0 0 0 0 0 -2.0779 -1.2446 0.3800 C 0 0 0 0 0 0 -1.0873 -1.8880 1.1623 C 0 0 0 0 0 0 0.2787 -1.6775 0.8936 C 0 0 0 0 0 0 0.6687 -0.8250 -0.1553 C 0 0 0 0 0 0 -0.3061 -0.1806 -0.9394 C 0 0 0 0 0 0 -1.6792 -0.3909 -0.6727 C 0 0 0 0 0 0 -2.7379 0.2096 -1.3968 N 0 0 0 0 0 0 -2.7445 1.0364 -2.4543 C 0 0 0 0 0 0 -1.7392 1.4576 -3.0221 O 0 0 0 0 0 0 -4.1303 1.4703 -2.9440 C 0 0 0 0 0 0 -5.1153 0.5735 -2.4335 O 0 0 0 0 0 0 -6.4061 0.9069 -2.4593 C 0 0 0 0 0 0 -6.8676 1.9526 -2.9130 O 0 0 0 0 0 0 -7.2832 -0.1797 -1.8378 C 0 0 0 0 0 0 -8.6578 0.3356 -1.3667 C 0 0 0 0 0 0 -9.3897 -0.6918 -0.6141 N 0 0 0 0 0 0 -10.2766 -1.5352 -1.1563 C 0 0 0 0 0 0 -10.6002 -1.5795 -2.3421 O 0 0 0 0 0 0 -10.8515 -2.4872 -0.1104 C 0 0 1 0 0 0 -11.9097 -2.2493 0.0044 H 0 0 0 0 0 0 -10.7248 -3.9759 -0.5199 C 0 0 0 0 0 0 -10.6360 -4.8931 0.6823 C 0 0 0 0 0 0 -9.9915 -4.5249 1.7987 C 0 0 0 0 0 0 -9.3190 -3.1728 1.9142 C 0 0 0 0 0 0 -10.1114 -2.0635 1.1787 C 0 0 1 0 0 0 -10.8387 -1.6393 1.8720 H 0 0 0 0 0 0 -9.2181 -0.9258 0.6926 C 0 0 0 0 0 0 -8.4328 -0.3359 1.4338 O 0 0 0 0 0 0 -5.7775 -1.1233 1.7995 H 0 0 0 0 0 0 -5.8291 -2.5343 0.7454 H 0 0 0 0 0 0 -5.8179 -2.7402 2.4966 H 0 0 0 0 0 0 -3.5476 -3.2184 1.5489 H 0 0 0 0 0 0 -3.4991 -1.7987 2.6046 H 0 0 0 0 0 0 -1.3492 -2.5489 1.9738 H 0 0 0 0 0 0 1.0295 -2.1710 1.4938 H 0 0 0 0 0 0 1.7169 -0.6625 -0.3614 H 0 0 0 0 0 0 0.0232 0.4687 -1.7362 H 0 0 0 0 0 0 -3.6569 -0.0516 -1.0666 H 0 0 0 0 0 0 -4.3057 2.4932 -2.6048 H 0 0 0 0 0 0 -4.1527 1.4705 -4.0348 H 0 0 0 0 0 0 -7.4118 -0.9781 -2.5687 H 0 0 0 0 0 0 -6.7392 -0.6043 -0.9935 H 0 0 0 0 0 0 -8.5304 1.2208 -0.7399 H 0 0 0 0 0 0 -9.2450 0.6657 -2.2262 H 0 0 0 0 0 0 -9.8469 -4.1479 -1.1454 H 0 0 0 0 0 0 -11.5905 -4.2594 -1.1200 H 0 0 0 0 0 0 -11.0618 -5.8831 0.5927 H 0 0 0 0 0 0 -9.8876 -5.2123 2.6270 H 0 0 0 0 0 0 -8.3032 -3.2654 1.5264 H 0 0 0 0 0 0 -9.2245 -2.9106 2.9688 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 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 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 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 30 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 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03272500 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > 4.73025 > 0.00012718 > 1 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > ZINC03272500-751 $$$$ ZINC03273040 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 8.8324 7.5991 0.7437 C 0 0 0 0 0 0 8.2095 6.3631 0.0851 C 0 0 0 0 0 0 9.2271 5.6261 -0.6794 N 0 0 0 0 0 0 9.3166 5.8908 -2.1255 C 0 0 0 0 0 0 8.1560 5.2561 -2.9082 C 0 0 0 0 0 0 10.0662 4.2885 0.0415 S 0 0 0 0 0 0 10.0883 4.5207 1.4933 O 0 0 0 0 0 0 11.3143 4.0910 -0.7101 O 0 0 0 0 0 0 8.9764 2.9035 -0.2851 C 0 0 0 0 0 0 9.2319 2.0498 -1.3746 C 0 0 0 0 0 0 8.3681 0.9671 -1.6333 C 0 0 0 0 0 0 7.2453 0.7344 -0.8004 C 0 0 0 0 0 0 7.0152 1.5840 0.3045 C 0 0 0 0 0 0 7.8762 2.6697 0.5606 C 0 0 0 0 0 0 6.3456 -0.3472 -0.9899 N 0 0 0 0 0 0 6.0765 -1.0528 -2.1033 C 0 0 0 0 0 0 6.5947 -0.8424 -3.1974 O 0 0 0 0 0 0 5.0404 -2.1729 -1.9680 C 0 0 0 0 0 0 4.4269 -2.1211 -0.6815 O 0 0 0 0 0 0 3.5212 -3.0507 -0.3514 C 0 0 0 0 0 0 3.1481 -3.9658 -1.0838 O 0 0 0 0 0 0 2.9653 -2.8446 1.0673 C 0 0 2 0 0 0 2.4562 -1.8806 1.0821 H 0 0 0 0 0 0 4.0765 -2.8991 2.1676 C 0 0 0 0 0 0 3.5693 -4.0007 3.1279 C 0 0 2 0 0 0 4.3024 -4.4191 3.8188 H 0 0 0 0 0 0 2.9810 -4.9860 2.1132 C 0 0 0 0 0 0 1.9914 -3.9585 1.5432 C 0 0 1 0 0 0 1.2908 -4.3493 0.8034 H 0 0 0 0 0 0 1.3530 -3.4792 2.8307 C 0 0 0 0 0 0 2.2958 -3.5003 3.7748 C 0 0 0 0 0 0 9.6394 7.3171 1.4213 H 0 0 0 0 0 0 9.2450 8.2804 -0.0006 H 0 0 0 0 0 0 8.0904 8.1479 1.3237 H 0 0 0 0 0 0 7.3839 6.6613 -0.5602 H 0 0 0 0 0 0 7.7870 5.7119 0.8507 H 0 0 0 0 0 0 9.3327 6.9688 -2.2896 H 0 0 0 0 0 0 10.2684 5.5165 -2.5051 H 0 0 0 0 0 0 7.1881 5.6488 -2.5993 H 0 0 0 0 0 0 8.2615 5.4593 -3.9741 H 0 0 0 0 0 0 8.1313 4.1743 -2.7883 H 0 0 0 0 0 0 10.0882 2.2319 -2.0077 H 0 0 0 0 0 0 8.5919 0.3230 -2.4711 H 0 0 0 0 0 0 6.1747 1.4160 0.9621 H 0 0 0 0 0 0 7.7061 3.3231 1.4036 H 0 0 0 0 0 0 5.7688 -0.6073 -0.2032 H 0 0 0 0 0 0 5.5406 -3.1313 -2.1188 H 0 0 0 0 0 0 4.2904 -2.0605 -2.7532 H 0 0 0 0 0 0 5.0501 -3.1752 1.7583 H 0 0 0 0 0 0 4.1935 -1.9409 2.6749 H 0 0 0 0 0 0 2.4853 -5.8381 2.5835 H 0 0 0 0 0 0 3.7047 -5.3640 1.3881 H 0 0 0 0 0 0 0.3267 -3.1548 2.9264 H 0 0 0 0 0 0 2.2056 -3.1983 4.8085 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 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 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 43 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 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 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03273040 > 22_R_20_28_24_23 > 25_S_31_24_27_26 > 28_S_22_30_27_29 > 41.8612 > 0.000100729 > 1 > 22_R_20_28_24_23 > 25_S_31_24_27_26 > 28_S_22_30_27_29 > 22_R_20_28_24_23 > 25_S_31_24_27_26 > 28_S_22_30_27_29 > ZINC03273040-752 $$$$ ZINC03273258 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.2869 0.7284 -2.5559 C 0 0 0 0 0 0 2.7635 1.2212 -1.2052 C 0 0 0 0 0 0 3.8517 0.6000 -0.5623 C 0 0 0 0 0 0 4.2870 1.0556 0.6974 C 0 0 0 0 0 0 3.6384 2.1418 1.3375 C 0 0 0 0 0 0 2.5489 2.7611 0.6804 C 0 0 0 0 0 0 2.1179 2.3063 -0.5824 C 0 0 0 0 0 0 1.8603 3.8319 1.2957 N 0 0 0 0 0 0 0.9919 3.7269 2.3856 C 0 0 0 0 0 0 0.5514 4.9906 2.6803 C 0 0 0 0 0 0 1.1344 5.9051 1.7613 C 0 0 0 0 0 0 1.9291 5.1696 0.9251 C 0 0 0 0 0 0 2.7011 5.6495 -0.1318 N 0 0 0 0 0 0 0.9154 7.3467 1.7330 C 0 0 0 0 0 0 0.7411 8.4908 1.7111 N 0 0 0 0 0 0 -0.3710 5.3275 3.7539 C 0 0 0 0 0 0 -1.1032 5.5950 4.6082 N 0 0 0 0 0 0 0.7085 2.4300 2.9944 C 0 0 0 0 0 0 1.2124 2.1374 4.2762 C 0 0 0 0 0 0 0.9790 0.8844 4.8697 C 0 0 0 0 0 0 0.2472 -0.1097 4.1771 C 0 0 0 0 0 0 -0.2595 0.1838 2.8910 C 0 0 0 0 0 0 -0.0622 1.4636 2.3101 C 0 0 0 0 0 0 -0.5707 1.8004 1.0752 O 0 0 0 0 0 0 -1.9597 1.5623 0.8925 C 0 0 0 0 0 0 -0.9257 -0.8017 2.2098 O 0 0 0 0 0 0 -0.1068 -1.4571 1.2551 C 0 0 0 0 0 0 0.0082 -1.3734 4.6763 O 0 0 0 0 0 0 0.4296 -1.6665 5.9996 C 0 0 0 0 0 0 4.0125 2.6358 2.5713 O 0 0 0 0 0 0 4.9822 1.9170 3.3177 C 0 0 0 0 0 0 2.7265 1.3284 -3.3530 H 0 0 0 0 0 0 2.5662 -0.3134 -2.7157 H 0 0 0 0 0 0 1.2012 0.7996 -2.6308 H 0 0 0 0 0 0 4.3588 -0.2311 -1.0314 H 0 0 0 0 0 0 5.1253 0.5522 1.1528 H 0 0 0 0 0 0 1.2757 2.7876 -1.0587 H 0 0 0 0 0 0 2.7655 6.6256 -0.3895 H 0 0 0 0 0 0 3.2931 5.0439 -0.6843 H 0 0 0 0 0 0 1.7959 2.8775 4.8043 H 0 0 0 0 0 0 1.3889 0.7053 5.8513 H 0 0 0 0 0 0 -2.5244 1.6630 1.8211 H 0 0 0 0 0 0 -2.1382 0.5711 0.4764 H 0 0 0 0 0 0 -2.3572 2.2892 0.1845 H 0 0 0 0 0 0 0.2590 -0.7645 0.4954 H 0 0 0 0 0 0 0.7508 -1.9313 1.7347 H 0 0 0 0 0 0 -0.6821 -2.2338 0.7520 H 0 0 0 0 0 0 0.1259 -2.6813 6.2562 H 0 0 0 0 0 0 1.5150 -1.6142 6.0927 H 0 0 0 0 0 0 -0.0300 -0.9923 6.7237 H 0 0 0 0 0 0 4.6710 0.8851 3.4867 H 0 0 0 0 0 0 5.9540 1.9278 2.8228 H 0 0 0 0 0 0 5.1043 2.3876 4.2931 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 30 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 37 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 16 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 38 1 0 0 0 13 39 1 0 0 0 14 15 3 0 0 0 16 17 3 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 28 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 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 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03273258 > 48.4018 > 8.33531e-05 > 1 > ZINC03273258-753 $$$$ ZINC03280084 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -4.3627 12.2255 10.8994 C 0 0 0 0 0 0 -3.3315 11.2082 11.4043 C 0 0 0 0 0 0 -3.2816 10.0775 10.5472 O 0 0 0 0 0 0 -4.0774 9.0149 10.7680 C 0 0 0 0 0 0 -4.8813 8.9425 11.7001 O 0 0 0 0 0 0 -3.8858 7.9215 9.7627 C 0 0 0 0 0 0 -3.0536 7.8603 8.5858 C 0 0 0 0 0 0 -3.2378 6.6193 8.0166 C 0 0 0 0 0 0 -4.1537 5.9513 8.8033 N 0 0 0 0 0 0 -4.4913 5.0139 8.6358 H 0 0 0 0 0 0 -4.5582 6.7247 9.8658 C 0 0 0 0 0 0 -5.5518 6.1890 10.8508 C 0 0 0 0 0 0 -2.6705 5.9605 6.8261 C 0 0 0 0 0 0 -1.8362 6.5116 6.1075 O 0 0 0 0 0 0 -3.1429 4.5424 6.4885 C 0 0 0 0 0 0 -2.5098 4.0672 5.3107 O 0 0 0 0 0 0 -2.7934 2.8374 4.8741 C 0 0 0 0 0 0 -3.5829 2.0853 5.4490 O 0 0 0 0 0 0 -2.0579 2.4758 3.6288 C 0 0 0 0 0 0 -2.2613 1.2028 3.0498 C 0 0 0 0 0 0 -1.5816 0.8331 1.8724 C 0 0 0 0 0 0 -0.6884 1.7321 1.2529 C 0 0 0 0 0 0 -0.4792 3.0025 1.8271 C 0 0 0 0 0 0 -1.1579 3.3736 3.0048 C 0 0 0 0 0 0 0.0593 1.3415 -0.0109 C 0 0 0 0 0 0 -0.6584 0.4458 -0.8366 O 0 0 0 0 0 0 -2.1482 8.9649 8.0812 C 0 0 0 0 0 0 -4.1336 12.5435 9.8822 H 0 0 0 0 0 0 -5.3675 11.8021 10.9021 H 0 0 0 0 0 0 -4.3742 13.1119 11.5334 H 0 0 0 0 0 0 -3.5463 10.9164 12.4337 H 0 0 0 0 0 0 -2.3431 11.6676 11.4137 H 0 0 0 0 0 0 -5.1316 6.1792 11.8571 H 0 0 0 0 0 0 -6.4482 6.8097 10.8713 H 0 0 0 0 0 0 -5.8573 5.1712 10.6083 H 0 0 0 0 0 0 -4.2248 4.5499 6.3497 H 0 0 0 0 0 0 -2.9127 3.8820 7.3255 H 0 0 0 0 0 0 -2.9442 0.5002 3.5067 H 0 0 0 0 0 0 -1.7498 -0.1434 1.4409 H 0 0 0 0 0 0 0.2040 3.7006 1.3657 H 0 0 0 0 0 0 -0.9777 4.3556 3.4199 H 0 0 0 0 0 0 1.0088 0.8851 0.2716 H 0 0 0 0 0 0 0.2921 2.2369 -0.5890 H 0 0 0 0 0 0 -0.1433 0.2654 -1.6078 H 0 0 0 0 0 0 -2.7111 9.8916 7.9712 H 0 0 0 0 0 0 -1.3379 9.1376 8.7894 H 0 0 0 0 0 0 -1.7033 8.7436 7.1136 H 0 0 0 0 0 0 1 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 27 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 33 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 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 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 1 0 0 0 25 42 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 M END > ZINC03280084 > 23.827 > 6.91051e-05 > 1 > ZINC03280084-754 $$$$ ZINC03281309 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.8080 0.2042 2.1425 C 0 0 0 0 0 0 3.9959 0.7980 0.9859 C 0 0 0 0 0 0 2.4822 0.6353 1.1861 C 0 0 0 0 0 0 1.6701 1.2353 0.0258 C 0 0 0 0 0 0 0.1497 0.9979 0.1292 C 0 0 0 0 0 0 -0.4881 1.7499 1.3169 C 0 0 0 0 0 0 -2.0079 1.5138 1.3883 C 0 0 0 0 0 0 -2.7355 1.9031 0.0808 C 0 0 0 0 0 0 -2.0758 1.1837 -1.1192 C 0 0 0 0 0 0 -0.5508 1.3980 -1.1849 C 0 0 0 0 0 0 -2.8636 3.4275 -0.1021 C 0 0 0 0 0 0 -2.4791 4.0118 -1.1158 O 0 0 0 0 0 0 -3.4546 4.0224 0.9335 O 0 0 0 0 0 0 -3.6286 5.4311 0.9038 C 0 0 0 0 0 0 -4.2653 5.9271 2.2081 C 0 0 0 0 0 0 -4.5454 5.1270 3.1033 O 0 0 0 0 0 0 -4.5223 7.3923 2.3343 C 0 0 0 0 0 0 -4.1911 8.3104 1.3058 C 0 0 0 0 0 0 -4.4461 9.6874 1.4655 C 0 0 0 0 0 0 -5.0450 10.1645 2.6446 C 0 0 0 0 0 0 -5.3700 9.2570 3.6757 C 0 0 0 0 0 0 -5.1105 7.8813 3.5244 C 0 0 0 0 0 0 -5.9246 9.7556 4.8716 N 0 0 0 0 0 0 -6.3377 11.0204 4.9958 C 0 0 0 0 0 0 -6.7664 11.4585 6.0591 O 0 0 0 0 0 0 -6.2943 11.9007 3.7316 C 0 0 0 0 0 0 -5.2648 11.5133 2.8061 O 0 0 0 0 0 0 5.8774 0.3335 1.9736 H 0 0 0 0 0 0 4.5612 0.6879 3.0881 H 0 0 0 0 0 0 4.6168 -0.8638 2.2522 H 0 0 0 0 0 0 4.2972 0.3191 0.0532 H 0 0 0 0 0 0 4.2404 1.8560 0.8813 H 0 0 0 0 0 0 2.1976 1.1094 2.1254 H 0 0 0 0 0 0 2.2422 -0.4239 1.2884 H 0 0 0 0 0 0 2.0301 0.7953 -0.9053 H 0 0 0 0 0 0 1.8720 2.3047 -0.0513 H 0 0 0 0 0 0 -0.0133 -0.0712 0.2761 H 0 0 0 0 0 0 -0.0429 1.4241 2.2567 H 0 0 0 0 0 0 -0.2807 2.8178 1.2356 H 0 0 0 0 0 0 -2.4240 2.0545 2.2398 H 0 0 0 0 0 0 -2.1953 0.4597 1.5950 H 0 0 0 0 0 0 -3.7627 1.5450 0.1541 H 0 0 0 0 0 0 -2.5330 1.5102 -2.0545 H 0 0 0 0 0 0 -2.2826 0.1156 -1.0472 H 0 0 0 0 0 0 -0.3332 2.4419 -1.4152 H 0 0 0 0 0 0 -0.1444 0.8181 -2.0145 H 0 0 0 0 0 0 -2.6626 5.9198 0.7700 H 0 0 0 0 0 0 -4.2675 5.7051 0.0633 H 0 0 0 0 0 0 -3.7340 7.9870 0.3821 H 0 0 0 0 0 0 -4.1832 10.3834 0.6819 H 0 0 0 0 0 0 -5.3603 7.1958 4.3230 H 0 0 0 0 0 0 -6.0027 9.1508 5.6728 H 0 0 0 0 0 0 -6.1357 12.9399 4.0205 H 0 0 0 0 0 0 -7.2628 11.8498 3.2335 H 0 0 0 0 0 0 1 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 10 1 0 0 0 5 6 1 0 0 0 5 37 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 42 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 9 44 1 0 0 0 10 45 1 0 0 0 10 46 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 47 1 0 0 0 14 48 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 49 1 0 0 0 19 20 1 0 0 0 19 50 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 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 M END > ZINC03281309 > 21.5923 > 7.57646e-05 > 1 > ZINC03281309-755 $$$$ ZINC03288104 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -6.7598 -0.2902 8.2055 C 0 0 0 0 0 0 -6.8441 -0.4068 6.7171 C 0 0 0 0 0 0 -5.9286 -0.0702 5.7645 C 0 0 0 0 0 0 -6.4790 -0.3570 4.4830 C 0 0 0 0 0 0 -7.7465 -0.8547 4.6876 C 0 0 0 0 0 0 -7.9603 -0.9157 6.0655 N 0 0 0 0 0 0 -9.1649 -1.4126 6.7278 C 0 0 0 0 0 0 -10.2109 -0.3581 6.9101 C 0 0 0 0 0 0 -10.3089 0.9569 6.5439 C 0 0 0 0 0 0 -11.5690 1.4158 7.0179 C 0 0 0 0 0 0 -12.1483 0.3464 7.6393 C 0 0 0 0 0 0 -11.3329 -0.7422 7.5824 O 0 0 0 0 0 0 -8.8025 -1.2927 3.7099 C 0 0 0 0 0 0 -5.8509 -0.1776 3.1447 C 0 0 0 0 0 0 -6.3866 -0.5329 2.0924 O 0 0 0 0 0 0 -4.4677 0.4786 3.1418 C 0 0 0 0 0 0 -3.9817 0.6238 1.8147 O 0 0 0 0 0 0 -2.7895 1.1767 1.6282 C 0 0 0 0 0 0 -2.0475 1.5873 2.5232 O 0 0 0 0 0 0 -2.4162 1.2584 0.1473 C 0 0 0 0 0 0 -1.0896 1.8486 -0.0237 N 0 0 0 0 0 0 -0.8617 3.1577 -0.1328 C 0 0 0 0 0 0 -1.7016 4.0551 -0.1908 O 0 0 0 0 0 0 0.6451 3.3869 -0.1745 C 0 0 0 0 0 0 1.0762 2.0047 -0.0756 N 0 0 0 0 0 0 0.0523 1.1525 0.0262 C 0 0 0 0 0 0 0.1614 -0.0646 0.1412 O 0 0 0 0 0 0 1.1262 4.2043 1.0385 C 0 0 0 0 0 0 1.0902 4.0131 -1.5090 C 0 0 0 0 0 0 -7.6251 0.2378 8.6076 H 0 0 0 0 0 0 -6.7088 -1.2739 8.6725 H 0 0 0 0 0 0 -5.8690 0.2640 8.5017 H 0 0 0 0 0 0 -4.9522 0.3426 5.9748 H 0 0 0 0 0 0 -9.5690 -2.2480 6.1569 H 0 0 0 0 0 0 -8.8944 -1.8323 7.6959 H 0 0 0 0 0 0 -9.5581 1.5125 5.9995 H 0 0 0 0 0 0 -11.9972 2.4026 6.9163 H 0 0 0 0 0 0 -13.0890 0.1930 8.1489 H 0 0 0 0 0 0 -8.6313 -2.3208 3.3910 H 0 0 0 0 0 0 -9.8079 -1.2250 4.1230 H 0 0 0 0 0 0 -8.8028 -0.6636 2.8203 H 0 0 0 0 0 0 -3.7813 -0.1364 3.7251 H 0 0 0 0 0 0 -4.5361 1.4549 3.6234 H 0 0 0 0 0 0 -3.1632 1.8545 -0.3778 H 0 0 0 0 0 0 -2.4381 0.2567 -0.2830 H 0 0 0 0 0 0 2.0385 1.7091 -0.0477 H 0 0 0 0 0 0 2.2144 4.2301 1.0970 H 0 0 0 0 0 0 0.7743 5.2354 0.9782 H 0 0 0 0 0 0 0.7528 3.7910 1.9773 H 0 0 0 0 0 0 0.6974 3.4629 -2.3657 H 0 0 0 0 0 0 0.7342 5.0410 -1.5946 H 0 0 0 0 0 0 2.1765 4.0326 -1.5974 H 0 0 0 0 0 0 1 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 8 1 0 0 0 7 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 37 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 13 41 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 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 26 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 28 1 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 28 47 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 29 52 1 0 0 0 M END > ZINC03288104 > -15.8811 > 7.59601e-05 > 1 > ZINC03288104-756 $$$$ ZINC03289521 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.7506 4.8049 9.5156 C 0 0 0 0 0 0 -3.6760 5.2113 8.0416 C 0 0 0 0 0 0 -4.2601 4.1921 7.2522 O 0 0 0 0 0 0 -4.4011 4.3835 5.9296 C 0 0 0 0 0 0 -3.9516 5.3522 5.3159 O 0 0 0 0 0 0 -5.0639 3.2297 5.2708 C 0 0 0 0 0 0 -4.3627 2.6322 4.2059 C 0 0 0 0 0 0 -4.8900 1.4985 3.5752 C 0 0 0 0 0 0 -6.0449 0.9464 3.9927 N 0 0 0 0 0 0 -6.7575 1.4995 5.0020 C 0 0 0 0 0 0 -6.3196 2.6739 5.6524 C 0 0 0 0 0 0 -7.2388 3.2844 6.6772 C 0 0 0 0 0 0 -7.0533 4.3868 7.1854 O 0 0 0 0 0 0 -8.3161 2.5673 7.0001 N 0 0 0 0 0 0 -8.9145 2.9543 7.7105 H 0 0 0 0 0 0 -8.7263 1.4133 6.4540 C 0 0 0 0 0 0 -9.7575 0.8934 6.8799 O 0 0 0 0 0 0 -7.9755 0.8860 5.4471 N 0 0 0 0 0 0 -8.4176 -0.3641 4.7935 C 0 0 0 0 0 0 -7.6481 -1.6158 5.2805 C 0 0 0 0 0 0 -7.7928 -1.8584 6.7921 C 0 0 0 0 0 0 -8.0882 -2.8561 4.4907 C 0 0 0 0 0 0 -4.2057 0.7988 2.4656 C 0 0 0 0 0 0 -4.1251 -0.6121 2.5015 C 0 0 0 0 0 0 -3.4805 -1.3513 1.4946 C 0 0 0 0 0 0 -2.8956 -0.6541 0.4143 C 0 0 0 0 0 0 -2.9663 0.7490 0.3554 C 0 0 0 0 0 0 -3.6197 1.4905 1.3722 C 0 0 0 0 0 0 -3.7259 2.8668 1.3406 O 0 0 0 0 0 0 -3.1608 3.5754 0.2474 C 0 0 0 0 0 0 -3.4632 -2.7212 1.6374 O 0 0 0 0 0 0 -2.8438 -3.4938 0.6199 C 0 0 0 0 0 0 -4.7858 4.6635 9.8277 H 0 0 0 0 0 0 -3.2141 3.8728 9.6938 H 0 0 0 0 0 0 -3.3110 5.5725 10.1523 H 0 0 0 0 0 0 -2.6388 5.3648 7.7406 H 0 0 0 0 0 0 -4.2075 6.1517 7.8864 H 0 0 0 0 0 0 -3.4160 3.0384 3.8768 H 0 0 0 0 0 0 -9.4898 -0.5260 4.9173 H 0 0 0 0 0 0 -8.2927 -0.2555 3.7150 H 0 0 0 0 0 0 -6.5869 -1.4709 5.0734 H 0 0 0 0 0 0 -8.8408 -1.9520 7.0796 H 0 0 0 0 0 0 -7.2826 -2.7734 7.0941 H 0 0 0 0 0 0 -7.3587 -1.0455 7.3738 H 0 0 0 0 0 0 -7.9348 -2.7138 3.4203 H 0 0 0 0 0 0 -7.5162 -3.7362 4.7861 H 0 0 0 0 0 0 -9.1444 -3.0760 4.6498 H 0 0 0 0 0 0 -4.5736 -1.1426 3.3289 H 0 0 0 0 0 0 -2.3883 -1.1719 -0.3848 H 0 0 0 0 0 0 -2.5091 1.2339 -0.4926 H 0 0 0 0 0 0 -3.3377 4.6423 0.3830 H 0 0 0 0 0 0 -2.0818 3.4262 0.1896 H 0 0 0 0 0 0 -3.6202 3.2837 -0.6980 H 0 0 0 0 0 0 -3.3308 -3.3463 -0.3450 H 0 0 0 0 0 0 -2.9254 -4.5512 0.8716 H 0 0 0 0 0 0 -1.7827 -3.2575 0.5304 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 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 38 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 10 18 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 16 1 0 0 0 16 17 2 0 0 0 16 18 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 1 0 0 0 20 22 1 0 0 0 20 41 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 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 31 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 29 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03289521 > -64.7451 > 0.00010958 > 1 > ZINC03289521-757 $$$$ ZINC03293924 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 1.3855 6.6429 0.7556 C 0 0 0 0 0 0 0.6670 5.8878 -0.3659 C 0 0 0 0 0 0 -0.4713 5.2354 0.1862 O 0 0 0 0 0 0 -1.2718 4.4684 -0.6388 C 0 0 0 0 0 0 -2.3958 3.7813 -0.1137 C 0 0 0 0 0 0 -3.1790 3.0299 -1.0198 C 0 0 0 0 0 0 -2.8276 2.9899 -2.3793 C 0 0 0 0 0 0 -1.6981 3.7055 -2.7961 C 0 0 0 0 0 0 -0.9391 4.4263 -1.9533 N 0 0 0 0 0 0 -2.7535 3.8299 1.3376 C 0 0 0 0 0 0 -2.0157 4.2406 2.2327 O 0 0 0 0 0 0 -3.9946 3.3722 1.5778 O 0 0 0 0 0 0 -4.4911 3.3435 2.9145 C 0 0 0 0 0 0 -5.9502 2.8791 2.9265 C 0 0 0 0 0 0 -6.4807 2.6091 4.0018 O 0 0 0 0 0 0 -6.5688 2.8256 1.7332 N 0 0 0 0 0 0 -7.8323 2.4351 1.4069 C 0 0 0 0 0 0 -8.4293 2.5839 0.1661 C 0 0 0 0 0 0 -9.7499 2.0101 0.0986 C 0 0 0 0 0 0 -10.1506 1.4799 1.2975 C 0 0 0 0 0 0 -8.9335 1.6465 2.5210 S 0 0 0 0 0 0 -11.4547 0.8055 1.5726 C 0 0 0 0 0 0 -12.4743 1.0459 0.4467 C 0 0 0 0 0 0 -11.8134 0.9424 -0.9404 C 0 0 0 0 0 0 -10.6566 1.9490 -1.1089 C 0 0 0 0 0 0 -7.7255 3.2464 -0.9800 C 0 0 0 0 0 0 -6.5183 3.1490 -1.1774 O 0 0 0 0 0 0 -8.4721 4.0446 -1.7324 N 0 0 0 0 0 0 0.7287 7.3865 1.2071 H 0 0 0 0 0 0 1.7059 5.9586 1.5415 H 0 0 0 0 0 0 2.2681 7.1580 0.3768 H 0 0 0 0 0 0 1.3446 5.1576 -0.8117 H 0 0 0 0 0 0 0.3633 6.5876 -1.1461 H 0 0 0 0 0 0 -4.0429 2.4712 -0.6921 H 0 0 0 0 0 0 -3.4151 2.4220 -3.0856 H 0 0 0 0 0 0 -1.3956 3.7004 -3.8328 H 0 0 0 0 0 0 -3.8949 2.6639 3.5260 H 0 0 0 0 0 0 -4.4398 4.3348 3.3686 H 0 0 0 0 0 0 -5.9856 3.1060 0.9535 H 0 0 0 0 0 0 -11.2771 -0.2655 1.6774 H 0 0 0 0 0 0 -11.8614 1.1432 2.5266 H 0 0 0 0 0 0 -13.3076 0.3483 0.5373 H 0 0 0 0 0 0 -12.8964 2.0457 0.5564 H 0 0 0 0 0 0 -11.4229 -0.0693 -1.0604 H 0 0 0 0 0 0 -12.5515 1.0810 -1.7310 H 0 0 0 0 0 0 -10.0907 1.6912 -2.0051 H 0 0 0 0 0 0 -11.0857 2.9349 -1.2876 H 0 0 0 0 0 0 -9.4421 4.1776 -1.5005 H 0 0 0 0 0 0 -8.0270 4.5457 -2.4840 H 0 0 0 0 0 0 1 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 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 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 26 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 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 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03293924 > -45.1475 > 0.00015264 > 1 > ZINC03293924-758 $$$$ ZINC03296191 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.2089 5.2323 -3.2030 C 0 0 0 0 0 0 5.7668 6.2893 -2.3658 O 0 0 0 0 0 0 4.9109 5.9905 -1.3256 C 0 0 0 0 0 0 4.4313 4.6853 -1.0564 C 0 0 0 0 0 0 3.5594 4.4498 0.0215 C 0 0 0 0 0 0 3.1435 5.5134 0.8529 C 0 0 0 0 0 0 3.6246 6.8137 0.5853 C 0 0 0 0 0 0 4.5050 7.0620 -0.4975 C 0 0 0 0 0 0 5.0028 8.3120 -0.8041 O 0 0 0 0 0 0 4.6324 9.4097 0.0160 C 0 0 0 0 0 0 2.2154 5.3017 1.9999 C 0 0 0 0 0 0 1.8765 6.1965 2.7753 O 0 0 0 0 0 0 1.7781 4.0359 2.0964 O 0 0 0 0 0 0 0.8951 3.6780 3.1559 C 0 0 0 0 0 0 0.4730 2.2122 3.0243 C 0 0 0 0 0 0 -0.0762 1.6654 3.9781 O 0 0 0 0 0 0 0.7078 1.6241 1.8372 N 0 0 0 0 0 0 0.4750 0.3464 1.4254 C 0 0 0 0 0 0 0.5481 -0.1105 0.1198 C 0 0 0 0 0 0 0.3227 -1.5293 0.0006 C 0 0 0 0 0 0 0.0371 -2.1157 1.2061 C 0 0 0 0 0 0 0.0559 -0.9696 2.5067 S 0 0 0 0 0 0 -0.2401 -3.5648 1.4391 C 0 0 0 0 0 0 -0.5021 -4.3181 0.1242 C 0 0 0 0 0 0 0.4726 -3.8725 -0.9816 C 0 0 0 0 0 0 0.3798 -2.3583 -1.2617 C 0 0 0 0 0 0 0.8701 0.8019 -1.0249 C 0 0 0 0 0 0 1.6519 1.7433 -0.9372 O 0 0 0 0 0 0 0.1773 0.5987 -2.1382 N 0 0 0 0 0 0 5.3740 4.7572 -3.7196 H 0 0 0 0 0 0 6.8804 5.6332 -3.9621 H 0 0 0 0 0 0 6.7619 4.4807 -2.6380 H 0 0 0 0 0 0 4.7160 3.8406 -1.6639 H 0 0 0 0 0 0 3.2186 3.4399 0.1959 H 0 0 0 0 0 0 3.3010 7.6176 1.2289 H 0 0 0 0 0 0 5.1155 10.3134 -0.3551 H 0 0 0 0 0 0 3.5551 9.5792 -0.0073 H 0 0 0 0 0 0 4.9552 9.2639 1.0477 H 0 0 0 0 0 0 -0.0023 4.2993 3.1387 H 0 0 0 0 0 0 1.3831 3.8227 4.1215 H 0 0 0 0 0 0 1.1401 2.2298 1.1495 H 0 0 0 0 0 0 0.6197 -4.0067 1.9442 H 0 0 0 0 0 0 -1.0872 -3.6839 2.1158 H 0 0 0 0 0 0 -0.4437 -5.3947 0.2882 H 0 0 0 0 0 0 -1.5207 -4.1119 -0.2071 H 0 0 0 0 0 0 1.4880 -4.1119 -0.6617 H 0 0 0 0 0 0 0.3000 -4.4365 -1.8987 H 0 0 0 0 0 0 1.2260 -2.0606 -1.8823 H 0 0 0 0 0 0 -0.5168 -2.1753 -1.8539 H 0 0 0 0 0 0 -0.5209 -0.1254 -2.1610 H 0 0 0 0 0 0 0.3307 1.2205 -2.9153 H 0 0 0 0 0 0 1 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 2 0 0 0 11 13 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 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 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 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03296191 > -11.798 > 9.2582e-05 > 1 > ZINC03296191-759 $$$$ ZINC03299559 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 4.5281 -0.3228 -0.3051 C 0 0 0 0 0 0 3.0813 0.2376 -0.3737 C 0 0 0 0 0 0 2.8195 1.4950 0.4964 C 0 0 2 0 0 0 3.3742 2.3904 0.2143 H 0 0 0 0 0 0 3.0753 0.9556 1.9275 C 0 0 0 0 0 0 2.4996 -0.4908 1.8517 C 0 0 0 0 0 0 1.9961 -0.5790 0.3866 C 0 0 1 0 0 0 0.8217 0.3875 0.3223 C 0 0 0 0 0 0 1.3121 1.6281 0.3773 C 0 0 0 0 0 0 -0.4952 -0.0575 0.2578 N 0 0 0 0 0 0 -1.5203 0.8253 0.2210 N 0 0 0 0 0 0 -2.7106 0.3440 0.1644 C 0 0 0 0 0 0 -3.9001 1.2087 0.1155 C 0 0 0 0 0 0 -3.7923 2.6152 0.0743 C 0 0 0 0 0 0 -4.9488 3.4133 0.0189 C 0 0 0 0 0 0 -6.2294 2.8243 0.0098 C 0 0 0 0 0 0 -6.3569 1.4064 0.0654 C 0 0 0 0 0 0 -5.1814 0.6209 0.1088 C 0 0 0 0 0 0 -7.6587 0.7080 0.0635 N 0 3 0 0 0 0 -7.7247 -0.3615 -0.5346 O 0 0 0 0 0 0 -8.5924 1.1814 0.7019 O 0 5 0 0 0 0 -7.6198 3.9185 -0.1034 S 0 0 0 0 0 0 -8.1343 3.6668 -1.7700 C 0 0 0 0 0 0 -7.4894 2.8967 -2.6542 N 0 0 0 0 0 0 -8.2253 2.9666 -3.8188 N 0 0 0 0 0 0 -9.2443 3.7716 -3.5229 C 0 0 0 0 0 0 -9.2459 4.2415 -2.2660 N 0 0 0 0 0 0 -10.1968 5.1237 -1.6198 C 0 0 0 0 0 0 1.7170 -1.9989 -0.1342 C 0 0 0 0 0 0 2.7782 0.4607 -1.8816 C 0 0 0 0 0 0 4.6131 -1.2444 -0.8810 H 0 0 0 0 0 0 5.2346 0.3891 -0.7323 H 0 0 0 0 0 0 4.8872 -0.5523 0.6954 H 0 0 0 0 0 0 2.5675 1.5568 2.6833 H 0 0 0 0 0 0 4.1363 0.9552 2.1776 H 0 0 0 0 0 0 1.6883 -0.6405 2.5657 H 0 0 0 0 0 0 3.2622 -1.2383 2.0703 H 0 0 0 0 0 0 0.7625 2.5572 0.3831 H 0 0 0 0 0 0 -0.7090 -1.0486 0.2311 H 0 0 0 0 0 0 -2.8672 -0.7362 0.1523 H 0 0 0 0 0 0 -2.8202 3.0890 0.0760 H 0 0 0 0 0 0 -4.8500 4.4882 -0.0254 H 0 0 0 0 0 0 -5.2760 -0.4552 0.1398 H 0 0 0 0 0 0 -10.0087 4.0216 -4.2444 H 0 0 0 0 0 0 -9.6871 6.0250 -1.2780 H 0 0 0 0 0 0 -10.9878 5.4028 -2.3161 H 0 0 0 0 0 0 -10.6397 4.6176 -0.7612 H 0 0 0 0 0 0 1.3390 -1.9781 -1.1565 H 0 0 0 0 0 0 2.6249 -2.6017 -0.1292 H 0 0 0 0 0 0 0.9822 -2.5105 0.4870 H 0 0 0 0 0 0 1.7727 0.8270 -2.0879 H 0 0 0 0 0 0 3.4697 1.1857 -2.3113 H 0 0 0 0 0 0 2.8915 -0.4662 -2.4440 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 3 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 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 6 37 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 9 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 12 13 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 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 22 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 21 1 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 25 26 2 0 0 0 26 27 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03299559 > 3_R_2_9_5_4 > 7_R_8_2_6_29 > 66.6462 > 5.20741e-05 > 1 > 3_R_2_9_5_4 > 7_R_8_2_6_29 > 3_R_2_9_5_4 > 7_R_8_2_6_29 > ZINC03299559-760 $$$$ ZINC03302579 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.7480 -0.7691 -3.3242 C 0 0 0 0 0 0 -2.0612 -2.2399 -3.0885 C 0 0 0 0 0 0 -1.1726 -3.1840 -3.6240 C 0 0 0 0 0 0 -1.3950 -4.5601 -3.4682 C 0 0 0 0 0 0 -2.5294 -5.0196 -2.7500 C 0 0 0 0 0 0 -3.4472 -4.0726 -2.1908 C 0 0 0 0 0 0 -3.2057 -2.6696 -2.3651 C 0 0 0 0 0 0 -4.1495 -1.6129 -1.7948 C 0 0 0 0 0 0 -4.8864 -4.6969 -1.2188 S 0 0 0 0 0 0 -5.4783 -5.8420 -1.9237 O 0 0 0 0 0 0 -5.7636 -3.6106 -0.7630 O 0 0 0 0 0 0 -4.1737 -5.3356 0.2087 N 0 0 2 0 0 0 -3.4382 -4.4349 1.0943 C 0 0 1 0 0 0 -3.8533 -3.4301 0.9979 H 0 0 0 0 0 0 -3.6121 -4.8860 2.5515 C 0 0 0 0 0 0 -1.9624 -4.4033 0.7021 C 0 0 0 0 0 0 -1.3632 -5.4430 0.4233 O 0 0 0 0 0 0 -1.4608 -3.1777 0.6288 O 0 0 0 0 0 0 -0.1640 -3.0106 0.0751 C 0 0 0 0 0 0 0.0925 -1.5352 -0.2348 C 0 0 0 0 0 0 -0.5265 -0.6454 0.3542 O 0 0 0 0 0 0 1.0960 -1.2103 -1.2455 C 0 0 0 0 0 0 1.8871 -1.9668 -2.0688 C 0 0 0 0 0 0 2.6627 -1.0722 -2.8668 C 0 0 0 0 0 0 2.3308 0.2076 -2.5135 C 0 0 0 0 0 0 1.3744 0.1108 -1.5242 N 0 0 0 0 0 0 0.9204 0.8804 -1.0459 H 0 0 0 0 0 0 -2.7493 -6.5277 -2.6122 C 0 0 0 0 0 0 -0.3936 -5.5147 -4.1001 C 0 0 0 0 0 0 -2.5290 -0.3036 -3.9260 H 0 0 0 0 0 0 -1.6631 -0.2311 -2.3800 H 0 0 0 0 0 0 -0.8032 -0.6386 -3.8532 H 0 0 0 0 0 0 -0.3064 -2.8435 -4.1748 H 0 0 0 0 0 0 -4.1992 -1.6915 -0.7090 H 0 0 0 0 0 0 -3.8665 -0.5858 -2.0078 H 0 0 0 0 0 0 -5.1494 -1.7361 -2.2112 H 0 0 0 0 0 0 -3.6151 -6.1568 -0.0168 H 0 0 0 0 0 0 -3.0925 -4.2140 3.2355 H 0 0 0 0 0 0 -4.6655 -4.8896 2.8334 H 0 0 0 0 0 0 -3.2210 -5.8917 2.7111 H 0 0 0 0 0 0 -0.0718 -3.5852 -0.8478 H 0 0 0 0 0 0 0.5916 -3.3721 0.7728 H 0 0 0 0 0 0 1.9080 -3.0469 -2.1060 H 0 0 0 0 0 0 3.3891 -1.3395 -3.6217 H 0 0 0 0 0 0 2.6836 1.1660 -2.8702 H 0 0 0 0 0 0 -3.5186 -6.8561 -3.3118 H 0 0 0 0 0 0 -1.8580 -7.1188 -2.8084 H 0 0 0 0 0 0 -3.0563 -6.8124 -1.6099 H 0 0 0 0 0 0 -0.8975 -6.2211 -4.7605 H 0 0 0 0 0 0 0.3458 -4.9823 -4.6990 H 0 0 0 0 0 0 0.1439 -6.0705 -3.3313 H 0 0 0 0 0 0 1 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 28 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 9 11 2 0 0 0 9 12 1 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 16 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 19 20 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 26 27 1 0 0 0 28 46 1 0 0 0 28 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 > ZINC03302579 > 13_S_12_16_15_14 > -1.76288 > 9.75147e-05 > 1 > 12_S_9_13_37 > 13_S_12_16_15_14 > 12_S_9_13_37 > 13_S_12_16_15_14 > ZINC03302579-761 $$$$ ZINC03302581 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.5750 5.0619 0.4394 C 0 0 0 0 0 0 0.5342 3.9735 0.2276 C 0 0 0 0 0 0 -0.7144 4.3432 -0.2977 C 0 0 0 0 0 0 -1.7111 3.3836 -0.5392 C 0 0 0 0 0 0 -1.4741 2.0201 -0.2258 C 0 0 0 0 0 0 -0.2356 1.6404 0.3796 C 0 0 0 0 0 0 0.7955 2.6175 0.5489 C 0 0 0 0 0 0 2.1934 2.2490 1.0456 C 0 0 0 0 0 0 0.0221 -0.0714 0.9901 S 0 0 0 0 0 0 -1.2620 -0.7511 1.2147 O 0 0 0 0 0 0 1.0645 -0.7177 0.1816 O 0 0 0 0 0 0 0.6794 0.1450 2.5587 N 0 0 1 0 0 0 -0.2433 0.5865 3.6043 C 0 0 2 0 0 0 -1.0827 1.1077 3.1399 H 0 0 0 0 0 0 0.4658 1.5689 4.5491 C 0 0 0 0 0 0 -0.8120 -0.6086 4.3708 C 0 0 0 0 0 0 -0.2611 -1.7103 4.3338 O 0 0 0 0 0 0 -1.9000 -0.3103 5.0724 O 0 0 0 0 0 0 -2.5456 -1.3445 5.8002 C 0 0 0 0 0 0 -3.7174 -0.7809 6.6080 C 0 0 0 0 0 0 -3.9520 0.4302 6.6341 O 0 0 0 0 0 0 -4.5437 -1.7238 7.3568 C 0 0 0 0 0 0 -4.5170 -3.0842 7.5131 C 0 0 0 0 0 0 -5.5954 -3.4423 8.3778 C 0 0 0 0 0 0 -6.2557 -2.2964 8.7298 C 0 0 0 0 0 0 -5.6053 -1.2549 8.1010 N 0 0 0 0 0 0 -5.8468 -0.2721 8.1545 H 0 0 0 0 0 0 -2.5440 0.9880 -0.5738 C 0 0 0 0 0 0 -3.0291 3.8575 -1.1317 C 0 0 0 0 0 0 2.0155 4.9917 1.4343 H 0 0 0 0 0 0 2.3692 4.9792 -0.3030 H 0 0 0 0 0 0 1.1364 6.0559 0.3474 H 0 0 0 0 0 0 -0.9037 5.3797 -0.5389 H 0 0 0 0 0 0 2.4682 1.2239 0.8089 H 0 0 0 0 0 0 2.9623 2.8610 0.5770 H 0 0 0 0 0 0 2.2659 2.3842 2.1239 H 0 0 0 0 0 0 1.0581 -0.7592 2.8463 H 0 0 0 0 0 0 0.7803 2.4656 4.0156 H 0 0 0 0 0 0 -0.1959 1.8894 5.3552 H 0 0 0 0 0 0 1.3499 1.1200 5.0035 H 0 0 0 0 0 0 -2.9159 -2.1074 5.1141 H 0 0 0 0 0 0 -1.8430 -1.8216 6.4847 H 0 0 0 0 0 0 -3.8042 -3.7582 7.0590 H 0 0 0 0 0 0 -5.8598 -4.4376 8.7071 H 0 0 0 0 0 0 -7.1178 -2.1288 9.3612 H 0 0 0 0 0 0 -3.1391 0.7412 0.3057 H 0 0 0 0 0 0 -3.2252 1.3216 -1.3537 H 0 0 0 0 0 0 -2.0915 0.0761 -0.9634 H 0 0 0 0 0 0 -3.8729 3.4757 -0.5563 H 0 0 0 0 0 0 -3.1002 4.9455 -1.1289 H 0 0 0 0 0 0 -3.1259 3.5220 -2.1646 H 0 0 0 0 0 0 1 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 28 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 9 11 2 0 0 0 9 12 1 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 16 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 19 20 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 26 27 1 0 0 0 28 46 1 0 0 0 28 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 > ZINC03302581 > 13_R_12_16_15_14 > 1.6031 > 0.000109776 > 1 > 12_R_9_13_37 > 13_R_12_16_15_14 > 12_R_9_13_37 > 13_R_12_16_15_14 > ZINC03302581-762 $$$$ ZINC03307091 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.7469 11.5118 -5.4625 C 0 0 0 0 0 0 -3.0384 10.5624 -6.4354 C 0 0 0 0 0 0 -3.0766 9.1018 -5.9634 C 0 0 0 0 0 0 -2.3641 8.1508 -6.9417 C 0 0 0 0 0 0 -2.4582 6.6884 -6.5394 C 0 0 0 0 0 0 -2.9153 5.7485 -7.3862 C 0 0 0 0 0 0 -2.0426 6.4270 -5.2442 N 0 0 0 0 0 0 -2.0916 5.1633 -4.6681 N 0 0 0 0 0 0 -1.8160 4.9962 -3.3702 C 0 0 0 0 0 0 -1.4804 5.9260 -2.6365 O 0 0 0 0 0 0 -1.8739 3.5873 -2.8616 C 0 0 0 0 0 0 -2.8612 2.6808 -3.3185 C 0 0 0 0 0 0 -2.9204 1.3697 -2.8021 C 0 0 0 0 0 0 -2.0028 0.9597 -1.8146 C 0 0 0 0 0 0 -1.0330 1.8667 -1.3457 C 0 0 0 0 0 0 -0.9602 3.1704 -1.8695 C 0 0 0 0 0 0 0.1219 1.3596 -0.0732 S 0 0 0 0 0 0 0.1246 -0.1095 -0.0081 O 0 0 0 0 0 0 1.3762 2.1029 -0.2624 O 0 0 0 0 0 0 -0.6118 1.9404 1.3885 N 0 0 0 0 0 0 -0.5130 3.3707 1.7463 C 0 0 0 0 0 0 -1.8325 4.1202 1.4805 C 0 0 0 0 0 0 -3.0222 3.4137 2.1410 C 0 0 0 0 0 0 -3.0865 1.9568 1.6675 C 0 0 0 0 0 0 -1.7668 1.2212 1.9600 C 0 0 0 0 0 0 -4.7976 11.2449 -5.3443 H 0 0 0 0 0 0 -3.2818 11.4873 -4.4765 H 0 0 0 0 0 0 -3.7050 12.5401 -5.8227 H 0 0 0 0 0 0 -2.0025 10.8815 -6.5583 H 0 0 0 0 0 0 -3.5039 10.6434 -7.4186 H 0 0 0 0 0 0 -4.1142 8.7852 -5.8463 H 0 0 0 0 0 0 -2.6215 9.0373 -4.9746 H 0 0 0 0 0 0 -1.3103 8.4198 -7.0288 H 0 0 0 0 0 0 -2.7906 8.2770 -7.9381 H 0 0 0 0 0 0 -3.2282 6.0134 -8.3862 H 0 0 0 0 0 0 -2.9911 4.7067 -7.1172 H 0 0 0 0 0 0 -1.7282 7.1715 -4.6285 H 0 0 0 0 0 0 -2.3052 4.3978 -5.2870 H 0 0 0 0 0 0 -3.5893 2.9869 -4.0567 H 0 0 0 0 0 0 -3.6738 0.6802 -3.1558 H 0 0 0 0 0 0 -2.0393 -0.0403 -1.4067 H 0 0 0 0 0 0 -0.2065 3.8491 -1.4940 H 0 0 0 0 0 0 -0.2558 3.4419 2.8037 H 0 0 0 0 0 0 0.3087 3.8409 1.2044 H 0 0 0 0 0 0 -2.0085 4.2065 0.4091 H 0 0 0 0 0 0 -1.7545 5.1424 1.8528 H 0 0 0 0 0 0 -3.9503 3.9320 1.8986 H 0 0 0 0 0 0 -2.9166 3.4467 3.2261 H 0 0 0 0 0 0 -3.3027 1.9259 0.5994 H 0 0 0 0 0 0 -3.9118 1.4421 2.1607 H 0 0 0 0 0 0 -1.8040 0.2008 1.5765 H 0 0 0 0 0 0 -1.6205 1.1345 3.0372 H 0 0 0 0 0 0 1 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 2 0 0 0 5 7 1 0 0 0 6 35 1 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 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 41 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 42 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 25 1 0 0 0 20 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 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 M END > ZINC03307091 > -10.1831 > 7.70997e-05 > 1 > ZINC03307091-763 $$$$ ZINC03308786 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.1432 -1.6557 0.8158 C 0 0 0 0 0 0 3.5553 -0.9020 -0.3863 C 0 0 0 0 0 0 3.2141 -1.8531 -1.5430 C 0 0 0 0 0 0 2.3520 -0.0611 0.0173 C 0 0 0 0 0 0 1.1808 -0.6797 0.5303 C 0 0 0 0 0 0 0.0557 0.0870 0.9098 C 0 0 0 0 0 0 0.1206 1.4835 0.7679 C 0 0 0 0 0 0 1.2728 2.0897 0.2632 C 0 0 0 0 0 0 2.4024 1.3468 -0.1199 C 0 0 0 0 0 0 1.0299 3.5131 0.2407 C 0 0 0 0 0 0 1.8148 4.4654 -0.1471 N 0 0 0 0 0 0 1.4129 5.7609 -0.0887 N 0 0 0 0 0 0 2.1520 6.8103 -0.4736 C 0 0 0 0 0 0 3.3157 6.7256 -0.8633 O 0 0 0 0 0 0 1.4859 8.1458 -0.3193 C 0 0 0 0 0 0 0.1036 8.3011 -0.5672 C 0 0 0 0 0 0 -0.5160 9.5658 -0.4259 C 0 0 0 0 0 0 0.2700 10.6758 -0.0438 C 0 0 0 0 0 0 1.6578 10.5425 0.1919 C 0 0 0 0 0 0 2.2571 9.2690 0.0426 C 0 0 0 0 0 0 2.3524 11.6772 0.5585 O 0 0 0 0 0 0 3.7480 11.5676 0.7944 C 0 0 0 0 0 0 -0.3344 11.8967 0.1092 O 0 0 0 0 0 0 -0.2016 12.7308 -1.0288 C 0 0 0 0 0 0 -1.8592 9.7908 -0.6486 O 0 0 0 0 0 0 -2.6698 8.7043 -1.0686 C 0 0 0 0 0 0 -0.3453 3.5177 0.7810 C 0 0 0 0 0 0 -0.8749 2.4082 1.0830 N 0 0 0 0 0 0 -0.9749 4.7314 0.9268 O 0 0 0 0 0 0 5.0387 -2.2092 0.5324 H 0 0 0 0 0 0 4.4235 -0.9632 1.6102 H 0 0 0 0 0 0 3.4329 -2.3693 1.2335 H 0 0 0 0 0 0 4.3290 -0.2226 -0.7479 H 0 0 0 0 0 0 2.8417 -1.2992 -2.4055 H 0 0 0 0 0 0 4.0941 -2.4099 -1.8659 H 0 0 0 0 0 0 2.4508 -2.5780 -1.2598 H 0 0 0 0 0 0 1.1415 -1.7541 0.6356 H 0 0 0 0 0 0 -0.8324 -0.3888 1.2997 H 0 0 0 0 0 0 3.2779 1.8489 -0.5063 H 0 0 0 0 0 0 0.4829 5.9105 0.2823 H 0 0 0 0 0 0 -0.4690 7.4410 -0.8767 H 0 0 0 0 0 0 3.3146 9.1235 0.2072 H 0 0 0 0 0 0 3.9611 10.8830 1.6165 H 0 0 0 0 0 0 4.2792 11.2377 -0.0994 H 0 0 0 0 0 0 4.1432 12.5453 1.0699 H 0 0 0 0 0 0 0.8434 12.9657 -1.2347 H 0 0 0 0 0 0 -0.6346 12.2606 -1.9130 H 0 0 0 0 0 0 -0.7278 13.6693 -0.8563 H 0 0 0 0 0 0 -2.3291 8.2977 -2.0217 H 0 0 0 0 0 0 -2.6911 7.9103 -0.3210 H 0 0 0 0 0 0 -3.6930 9.0534 -1.2069 H 0 0 0 0 0 0 -1.8031 4.4949 1.3184 H 0 0 0 0 0 0 1 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 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 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 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 12 40 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 41 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 52 1 0 0 0 M END > ZINC03308786 > 47.0802 > 9.71658e-05 > 1 > ZINC03308786-764 $$$$ ZINC03313215 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 7.9671 2.5682 -0.1948 C 0 0 0 0 0 0 6.4509 2.3689 -0.2188 C 0 0 0 0 0 0 6.1795 1.0021 0.0504 O 0 0 0 0 0 0 4.8679 0.5731 0.0330 C 0 0 0 0 0 0 3.7603 1.4346 -0.1528 C 0 0 0 0 0 0 2.4436 0.9295 -0.1541 C 0 0 0 0 0 0 2.2333 -0.4595 0.0069 C 0 0 0 0 0 0 3.3256 -1.3371 0.2043 C 0 0 0 0 0 0 4.6352 -0.8085 0.2185 C 0 0 0 0 0 0 5.6952 -1.6598 0.3941 O 0 0 0 0 0 0 6.1413 -1.7277 1.7371 C 0 0 0 0 0 0 7.2977 -2.7256 1.8137 C 0 0 0 0 0 0 3.1926 -2.6979 0.3924 O 0 0 0 0 0 0 1.8891 -3.2595 0.4211 C 0 0 0 0 0 0 2.0218 -4.7615 0.6765 C 0 0 0 0 0 0 1.2898 1.8677 -0.3639 C 0 0 0 0 0 0 1.4363 2.9057 -1.0056 O 0 0 0 0 0 0 0.1592 1.5016 0.2603 N 0 0 0 0 0 0 -1.1337 2.0942 0.2382 C 0 0 0 0 0 0 -1.4061 3.4232 -0.1912 C 0 0 0 0 0 0 -2.7270 3.9444 -0.1687 C 0 0 0 0 0 0 -3.8129 3.1599 0.2858 C 0 0 0 0 0 0 -3.5172 1.8557 0.7102 C 0 0 0 0 0 0 -2.2402 1.3450 0.6909 C 0 0 0 0 0 0 -2.3277 -0.0490 1.2033 C 0 0 0 0 0 0 -1.3850 -0.8298 1.3314 O 0 0 0 0 0 0 -3.6237 -0.2618 1.4866 N 0 0 0 0 0 0 -4.4136 0.7955 1.2337 C 0 0 0 0 0 0 -5.6265 0.8810 1.3972 O 0 0 0 0 0 0 8.2285 3.6067 -0.3976 H 0 0 0 0 0 0 8.3798 2.3003 0.7779 H 0 0 0 0 0 0 8.4523 1.9459 -0.9470 H 0 0 0 0 0 0 6.0586 2.6510 -1.1972 H 0 0 0 0 0 0 5.9857 3.0056 0.5353 H 0 0 0 0 0 0 3.8957 2.4962 -0.2970 H 0 0 0 0 0 0 1.2268 -0.8463 -0.0296 H 0 0 0 0 0 0 6.4719 -0.7466 2.0814 H 0 0 0 0 0 0 5.3264 -2.0492 2.3880 H 0 0 0 0 0 0 7.6725 -2.8125 2.8333 H 0 0 0 0 0 0 6.9783 -3.7147 1.4853 H 0 0 0 0 0 0 8.1236 -2.4105 1.1759 H 0 0 0 0 0 0 1.2927 -2.8045 1.2137 H 0 0 0 0 0 0 1.3816 -3.0930 -0.5303 H 0 0 0 0 0 0 1.0439 -5.2416 0.7066 H 0 0 0 0 0 0 2.6076 -5.2389 -0.1094 H 0 0 0 0 0 0 2.5204 -4.9519 1.6270 H 0 0 0 0 0 0 0.2257 0.6218 0.7529 H 0 0 0 0 0 0 -0.6150 4.0711 -0.5392 H 0 0 0 0 0 0 -2.9030 4.9570 -0.5030 H 0 0 0 0 0 0 -4.8244 3.5416 0.3087 H 0 0 0 0 0 0 -3.9753 -1.1277 1.8527 H 0 0 0 0 0 0 1 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 16 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 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 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 0 0 0 22 50 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 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 M END > ZINC03313215 > 11.4219 > 0.000100242 > 1 > ZINC03313215-765 $$$$ ZINC03313299 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.1604 1.6194 1.1973 C 0 0 0 0 0 0 1.5338 0.9848 1.4919 C 0 0 0 0 0 0 1.4264 0.2365 2.8384 C 0 0 0 0 0 0 2.5874 2.0977 1.6571 C 0 0 0 0 0 0 1.9365 0.0650 0.3250 C 0 0 0 0 0 0 2.0768 0.6081 -0.9736 C 0 0 0 0 0 0 2.4479 -0.1989 -2.0658 C 0 0 0 0 0 0 2.6942 -1.5768 -1.8791 C 0 0 0 0 0 0 2.5463 -2.1305 -0.5924 C 0 0 0 0 0 0 2.1767 -1.3201 0.4980 C 0 0 0 0 0 0 3.0490 -2.4567 -2.9327 N 0 0 0 0 0 0 3.7164 -2.1958 -4.0702 C 0 0 0 0 0 0 4.0582 -1.0710 -4.4309 O 0 0 0 0 0 0 4.0479 -3.4039 -4.9634 C 0 0 0 0 0 0 4.9183 -4.3226 -4.2962 O 0 0 0 0 0 0 4.4401 -5.2111 -3.4133 C 0 0 0 0 0 0 3.2490 -5.3430 -3.1188 O 0 0 0 0 0 0 5.5459 -6.0257 -2.7407 C 0 0 0 0 0 0 4.9982 -6.8832 -1.6878 N 0 0 0 0 0 0 4.6947 -8.1718 -1.8581 C 0 0 0 0 0 0 4.8408 -8.8117 -2.8980 O 0 0 0 0 0 0 4.1784 -8.8021 -0.5619 C 0 0 1 0 0 0 3.2386 -9.3228 -0.7474 H 0 0 0 0 0 0 5.2506 -9.7904 -0.0267 C 0 0 0 0 0 0 5.2710 -9.9113 1.5008 C 0 0 0 0 0 0 5.4573 -8.5304 2.1349 C 0 0 0 0 0 0 4.2515 -7.6414 1.8132 C 0 0 0 0 0 0 3.9309 -7.5410 0.3022 C 0 0 1 0 0 0 2.8771 -7.2705 0.2177 H 0 0 0 0 0 0 4.6599 -6.4481 -0.4723 C 0 0 0 0 0 0 4.8392 -5.3113 -0.0368 O 0 0 0 0 0 0 -0.6030 0.8536 1.0551 H 0 0 0 0 0 0 -0.1669 2.2609 2.0161 H 0 0 0 0 0 0 0.1757 2.2340 0.2973 H 0 0 0 0 0 0 2.3770 -0.2150 3.1250 H 0 0 0 0 0 0 1.1406 0.9123 3.6451 H 0 0 0 0 0 0 0.6730 -0.5513 2.8027 H 0 0 0 0 0 0 2.6666 2.7246 0.7690 H 0 0 0 0 0 0 2.3458 2.7560 2.4920 H 0 0 0 0 0 0 3.5756 1.6766 1.8462 H 0 0 0 0 0 0 1.9000 1.6586 -1.1476 H 0 0 0 0 0 0 2.5340 0.2573 -3.0409 H 0 0 0 0 0 0 2.7309 -3.1825 -0.4253 H 0 0 0 0 0 0 2.0886 -1.7931 1.4631 H 0 0 0 0 0 0 2.8902 -3.4423 -2.7592 H 0 0 0 0 0 0 3.1276 -3.8862 -5.2986 H 0 0 0 0 0 0 4.5542 -3.0502 -5.8620 H 0 0 0 0 0 0 6.0581 -6.6244 -3.4948 H 0 0 0 0 0 0 6.2822 -5.3435 -2.3142 H 0 0 0 0 0 0 5.0867 -10.7734 -0.4707 H 0 0 0 0 0 0 6.2498 -9.4904 -0.3507 H 0 0 0 0 0 0 6.0827 -10.5732 1.8065 H 0 0 0 0 0 0 4.3475 -10.3704 1.8572 H 0 0 0 0 0 0 6.3780 -8.0678 1.7756 H 0 0 0 0 0 0 5.5635 -8.6282 3.2163 H 0 0 0 0 0 0 4.4043 -6.6471 2.2369 H 0 0 0 0 0 0 3.3769 -8.0432 2.3263 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 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 48 1 0 0 0 18 49 1 0 0 0 19 30 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 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03313299 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > -27.0294 > 9.62958e-05 > 1 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > 22_S_20_28_24_23 > 28_R_30_22_27_29 > ZINC03313299-766 $$$$ ZINC03313301 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -10.1315 3.9370 0.6970 C 0 0 0 0 0 0 -8.9012 4.8039 1.0298 C 0 0 0 0 0 0 -8.8802 5.0220 2.5584 C 0 0 0 0 0 0 -9.0518 6.1845 0.3612 C 0 0 0 0 0 0 -7.6290 4.1141 0.5046 C 0 0 0 0 0 0 -7.5026 3.8449 -0.8777 C 0 0 0 0 0 0 -6.3562 3.2149 -1.3978 C 0 0 0 0 0 0 -5.3009 2.8311 -0.5390 C 0 0 0 0 0 0 -5.4159 3.1034 0.8390 C 0 0 0 0 0 0 -6.5640 3.7336 1.3562 C 0 0 0 0 0 0 -4.1039 2.2029 -0.9786 N 0 0 0 0 0 0 -3.7963 1.6419 -2.1623 C 0 0 0 0 0 0 -4.5598 1.5725 -3.1224 O 0 0 0 0 0 0 -2.3907 1.0451 -2.2886 C 0 0 0 0 0 0 -1.6709 1.1989 -1.0658 O 0 0 0 0 0 0 -0.4216 0.7333 -0.9855 C 0 0 0 0 0 0 0.1883 0.1676 -1.8939 O 0 0 0 0 0 0 0.2012 0.9823 0.3904 C 0 0 0 0 0 0 1.5454 0.4126 0.4660 N 0 0 0 0 0 0 1.8084 -0.8493 0.8335 C 0 0 0 0 0 0 0.9890 -1.7119 1.1439 O 0 0 0 0 0 0 3.3166 -1.0421 0.9010 C 0 0 1 0 0 0 3.5848 -0.7955 1.9304 H 0 0 0 0 0 0 3.9991 -2.3624 0.5370 C 0 0 0 0 0 0 5.5245 -2.1519 0.7383 C 0 0 0 0 0 0 6.0877 -0.8788 0.0386 C 0 0 0 0 0 0 5.2463 0.4032 0.2838 C 0 0 0 0 0 0 3.7934 0.0481 -0.0390 C 0 0 2 0 0 0 3.7531 -0.3034 -1.0725 H 0 0 0 0 0 0 2.6548 1.0518 0.0687 C 0 0 0 0 0 0 2.7525 2.2407 -0.2292 O 0 0 0 0 0 0 -10.0437 2.9445 1.1407 H 0 0 0 0 0 0 -11.0504 4.3855 1.0759 H 0 0 0 0 0 0 -10.2619 3.8021 -0.3766 H 0 0 0 0 0 0 -8.0476 5.6568 2.8637 H 0 0 0 0 0 0 -9.7931 5.5106 2.9008 H 0 0 0 0 0 0 -8.8043 4.0778 3.0991 H 0 0 0 0 0 0 -9.1536 6.1087 -0.7212 H 0 0 0 0 0 0 -9.9329 6.7119 0.7282 H 0 0 0 0 0 0 -8.1847 6.8147 0.5627 H 0 0 0 0 0 0 -8.2905 4.1226 -1.5614 H 0 0 0 0 0 0 -6.3128 3.0443 -2.4626 H 0 0 0 0 0 0 -4.6241 2.8271 1.5195 H 0 0 0 0 0 0 -6.6001 3.9135 2.4190 H 0 0 0 0 0 0 -3.3623 2.1265 -0.2993 H 0 0 0 0 0 0 -1.8692 1.5470 -3.1058 H 0 0 0 0 0 0 -2.4807 -0.0110 -2.5499 H 0 0 0 0 0 0 0.2400 2.0560 0.5772 H 0 0 0 0 0 0 -0.4347 0.5393 1.1575 H 0 0 0 0 0 0 3.7763 -2.6430 -0.4935 H 0 0 0 0 0 0 3.6341 -3.1714 1.1716 H 0 0 0 0 0 0 6.0675 -3.0333 0.3940 H 0 0 0 0 0 0 5.7294 -2.0786 1.8075 H 0 0 0 0 0 0 6.1330 -1.0664 -1.0355 H 0 0 0 0 0 0 7.1189 -0.7101 0.3519 H 0 0 0 0 0 0 5.5924 1.2189 -0.3529 H 0 0 0 0 0 0 5.3438 0.7426 1.3159 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 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 48 1 0 0 0 18 49 1 0 0 0 19 30 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 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03313301 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > -16.2687 > 0.000126901 > 1 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > 22_S_20_28_24_23 > 28_S_30_22_27_29 > ZINC03313301-767 $$$$ ZINC03313305 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.1743 1.6216 1.2185 C 0 0 0 0 0 0 1.5558 0.9943 1.4900 C 0 0 0 0 0 0 1.4790 0.2573 2.8448 C 0 0 0 0 0 0 2.6086 2.1121 1.6237 C 0 0 0 0 0 0 1.9375 0.0658 0.3229 C 0 0 0 0 0 0 2.0490 0.5982 -0.9830 C 0 0 0 0 0 0 2.4003 -0.2169 -2.0757 C 0 0 0 0 0 0 2.6554 -1.5923 -1.8824 C 0 0 0 0 0 0 2.5362 -2.1354 -0.5882 C 0 0 0 0 0 0 2.1863 -1.3169 0.5027 C 0 0 0 0 0 0 2.9914 -2.4800 -2.9355 N 0 0 0 0 0 0 3.6341 -2.2266 -4.0888 C 0 0 0 0 0 0 3.9643 -1.1038 -4.4661 O 0 0 0 0 0 0 3.9514 -3.4413 -4.9783 C 0 0 0 0 0 0 4.8388 -4.3513 -4.3216 O 0 0 0 0 0 0 4.3821 -5.2337 -3.4213 C 0 0 0 0 0 0 3.1979 -5.3671 -3.1010 O 0 0 0 0 0 0 5.5046 -6.0387 -2.7649 C 0 0 0 0 0 0 4.9819 -6.8889 -1.6935 N 0 0 0 0 0 0 4.6672 -6.4446 -0.4750 C 0 0 0 0 0 0 4.8514 -5.3034 -0.0530 O 0 0 0 0 0 0 3.9583 -7.5333 0.3237 C 0 0 2 0 0 0 2.9021 -7.2672 0.2587 H 0 0 0 0 0 0 4.3105 -7.6197 1.8286 C 0 0 0 0 0 0 5.5259 -8.5017 2.1327 C 0 0 0 0 0 0 5.3316 -9.8886 1.5144 C 0 0 0 0 0 0 5.2791 -9.7808 -0.0133 C 0 0 0 0 0 0 4.1926 -8.8009 -0.5346 C 0 0 2 0 0 0 3.2510 -9.3265 -0.6962 H 0 0 0 0 0 0 4.6796 -8.1800 -1.8465 C 0 0 0 0 0 0 4.8064 -8.8283 -2.8837 O 0 0 0 0 0 0 -0.5891 0.8520 1.0987 H 0 0 0 0 0 0 -0.1382 2.2691 2.0384 H 0 0 0 0 0 0 0.1688 2.2284 0.3132 H 0 0 0 0 0 0 2.4370 -0.1886 3.1154 H 0 0 0 0 0 0 1.2076 0.9390 3.6514 H 0 0 0 0 0 0 0.7279 -0.5334 2.8314 H 0 0 0 0 0 0 2.6672 2.7316 0.7289 H 0 0 0 0 0 0 2.3820 2.7768 2.4579 H 0 0 0 0 0 0 3.6020 1.6961 1.7960 H 0 0 0 0 0 0 1.8649 1.6466 -1.1622 H 0 0 0 0 0 0 2.4645 0.2311 -3.0562 H 0 0 0 0 0 0 2.7280 -3.1853 -0.4159 H 0 0 0 0 0 0 2.1199 -1.7819 1.4734 H 0 0 0 0 0 0 2.8398 -3.4646 -2.7504 H 0 0 0 0 0 0 3.0262 -3.9296 -5.2903 H 0 0 0 0 0 0 4.4377 -3.0936 -5.8903 H 0 0 0 0 0 0 6.0031 -6.6421 -3.5242 H 0 0 0 0 0 0 6.2470 -5.3503 -2.3596 H 0 0 0 0 0 0 4.4685 -6.6212 2.2405 H 0 0 0 0 0 0 3.4482 -8.0201 2.3630 H 0 0 0 0 0 0 6.4373 -8.0390 1.7505 H 0 0 0 0 0 0 5.6548 -8.5898 3.2125 H 0 0 0 0 0 0 6.1518 -10.5451 1.8088 H 0 0 0 0 0 0 4.4174 -10.3479 1.8938 H 0 0 0 0 0 0 5.1097 -10.7682 -0.4455 H 0 0 0 0 0 0 6.2704 -9.4803 -0.3605 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 46 1 0 0 0 14 47 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 48 1 0 0 0 18 49 1 0 0 0 19 30 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 28 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 31 2 0 0 0 M END > ZINC03313305 > 22_R_20_28_24_23 > 28_S_30_22_27_29 > -27.0294 > 8.47883e-05 > 1 > 22_R_20_28_24_23 > 28_S_30_22_27_29 > 22_R_20_28_24_23 > 28_S_30_22_27_29 > ZINC03313305-768 $$$$ ZINC03314696 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.1439 3.8919 7.4703 C 0 0 0 0 0 0 -2.4286 3.2170 7.6860 N 0 0 0 0 0 0 -2.3428 1.9091 8.3461 C 0 0 0 0 0 0 -3.6852 3.4658 6.5236 S 0 0 0 0 0 0 -3.6667 4.8903 6.1606 O 0 0 0 0 0 0 -4.9022 2.8356 7.0548 O 0 0 0 0 0 0 -3.1194 2.5126 5.1144 C 0 0 0 0 0 0 -3.4207 1.1405 5.0335 C 0 0 0 0 0 0 -2.9679 0.3881 3.9316 C 0 0 0 0 0 0 -2.2093 1.0076 2.9070 C 0 0 0 0 0 0 -1.9323 2.3903 2.9907 C 0 0 0 0 0 0 -2.3816 3.1424 4.0944 C 0 0 0 0 0 0 -1.7392 0.3152 1.7601 N 0 0 0 0 0 0 -1.5012 -0.9982 1.5922 C 0 0 0 0 0 0 -1.6523 -1.8448 2.4700 O 0 0 0 0 0 0 -0.9923 -1.4318 0.2138 C 0 0 0 0 0 0 -0.7375 -0.2891 -0.6021 O 0 0 0 0 0 0 -0.2917 -0.4685 -1.8509 C 0 0 0 0 0 0 -0.0685 -1.5592 -2.3737 O 0 0 0 0 0 0 -0.0704 0.8588 -2.5803 C 0 0 0 0 0 0 0.2463 0.7177 -4.0857 C 0 0 1 0 0 0 1.0971 0.0424 -4.1972 H 0 0 0 0 0 0 -0.9454 0.2156 -4.9371 C 0 0 0 0 0 0 -1.1050 1.3164 -6.0007 C 0 0 2 0 0 0 -2.0763 1.3079 -6.4971 H 0 0 0 0 0 0 0.0872 1.2660 -6.9733 C 0 0 0 0 0 0 1.2461 1.8099 -6.1166 C 0 0 0 0 0 0 0.5706 2.0715 -4.7570 C 0 0 1 0 0 0 1.1333 2.7590 -4.1238 H 0 0 0 0 0 0 -0.8032 2.5718 -5.1927 C 0 0 0 0 0 0 -1.3065 4.9366 7.2016 H 0 0 0 0 0 0 -0.5386 3.8724 8.3769 H 0 0 0 0 0 0 -0.5898 3.4102 6.6645 H 0 0 0 0 0 0 -1.9343 1.1620 7.6653 H 0 0 0 0 0 0 -1.7098 1.9629 9.2320 H 0 0 0 0 0 0 -3.3330 1.5806 8.6652 H 0 0 0 0 0 0 -4.0017 0.6749 5.8164 H 0 0 0 0 0 0 -3.2231 -0.6607 3.8881 H 0 0 0 0 0 0 -1.3680 2.8864 2.2143 H 0 0 0 0 0 0 -2.1691 4.1993 4.1657 H 0 0 0 0 0 0 -1.4863 0.8740 0.9584 H 0 0 0 0 0 0 -1.7421 -2.0756 -0.2497 H 0 0 0 0 0 0 -0.0820 -2.0204 0.3431 H 0 0 0 0 0 0 -0.9520 1.4833 -2.4392 H 0 0 0 0 0 0 0.7560 1.3683 -2.0853 H 0 0 0 0 0 0 -0.7531 -0.7638 -5.3779 H 0 0 0 0 0 0 -1.8560 0.1310 -4.3424 H 0 0 0 0 0 0 0.2781 0.2566 -7.3406 H 0 0 0 0 0 0 -0.0861 1.9082 -7.8380 H 0 0 0 0 0 0 1.6335 2.7370 -6.5417 H 0 0 0 0 0 0 2.0772 1.1071 -6.0438 H 0 0 0 0 0 0 -1.4959 2.7318 -4.3650 H 0 0 0 0 0 0 -0.7620 3.4775 -5.8008 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 3 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 2 0 0 0 4 6 2 0 0 0 4 7 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 13 1 0 0 0 11 12 1 0 0 0 11 39 1 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 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 19 2 0 0 0 18 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 21 28 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 30 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03314696 > 21_R_28_20_23_22 > 24_S_30_23_26_25 > 28_S_21_30_27_29 > 26.5609 > 8.10169e-05 > 1 > 21_R_28_20_23_22 > 24_S_30_23_26_25 > 28_S_21_30_27_29 > 21_R_28_20_23_22 > 24_S_30_23_26_25 > 28_S_21_30_27_29 > ZINC03314696-769 $$$$ ZINC03317693 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.1722 4.9317 -3.2997 C 0 0 0 0 0 0 5.5790 6.0497 -2.6556 O 0 0 0 0 0 0 4.8026 5.8198 -1.5405 C 0 0 0 0 0 0 4.5327 4.5395 -1.0098 C 0 0 0 0 0 0 3.7272 4.4049 0.1338 C 0 0 0 0 0 0 3.1652 5.5341 0.7781 C 0 0 0 0 0 0 3.4307 6.8289 0.2509 C 0 0 0 0 0 0 4.2488 6.9458 -0.9038 C 0 0 0 0 0 0 2.8647 7.9290 0.8656 O 0 0 0 0 0 0 3.2142 9.2289 0.4132 C 0 0 0 0 0 0 2.3153 5.3320 1.9976 C 0 0 0 0 0 0 2.0828 6.1915 2.8482 O 0 0 0 0 0 0 1.8164 4.0835 2.0753 O 0 0 0 0 0 0 0.9853 3.7258 3.1764 C 0 0 0 0 0 0 0.4698 2.2927 3.0136 C 0 0 0 0 0 0 -0.2268 1.8098 3.9036 O 0 0 0 0 0 0 0.8036 1.6576 1.8751 N 0 0 0 0 0 0 0.5196 0.3931 1.4540 C 0 0 0 0 0 0 0.7389 -0.1061 0.1807 C 0 0 0 0 0 0 0.3977 -1.5000 0.0488 C 0 0 0 0 0 0 -0.1139 -2.0242 1.2072 C 0 0 0 0 0 0 -0.1739 -0.8491 2.4805 S 0 0 0 0 0 0 -0.5592 -3.4345 1.4163 C 0 0 0 0 0 0 -0.7001 -4.1951 0.0870 C 0 0 0 0 0 0 0.4621 -3.8721 -0.8705 C 0 0 0 0 0 0 0.5569 -2.3639 -1.1808 C 0 0 0 0 0 0 1.3110 0.7370 -0.9177 C 0 0 0 0 0 0 2.1801 1.5831 -0.7355 O 0 0 0 0 0 0 0.7505 0.5862 -2.1109 N 0 0 0 0 0 0 6.8448 4.3956 -2.6288 H 0 0 0 0 0 0 5.4161 4.2438 -3.6803 H 0 0 0 0 0 0 6.7610 5.2768 -4.1495 H 0 0 0 0 0 0 4.9288 3.6407 -1.4573 H 0 0 0 0 0 0 3.5552 3.4084 0.5129 H 0 0 0 0 0 0 4.4702 7.9070 -1.3397 H 0 0 0 0 0 0 4.2902 9.3979 0.4733 H 0 0 0 0 0 0 2.8747 9.4000 -0.6090 H 0 0 0 0 0 0 2.7295 9.9703 1.0483 H 0 0 0 0 0 0 0.1271 4.3968 3.2460 H 0 0 0 0 0 0 1.5423 3.7976 4.1122 H 0 0 0 0 0 0 1.3599 2.2160 1.2381 H 0 0 0 0 0 0 0.1726 -3.9405 2.0471 H 0 0 0 0 0 0 -1.5024 -3.4562 1.9637 H 0 0 0 0 0 0 -0.7697 -5.2676 0.2717 H 0 0 0 0 0 0 -1.6358 -3.9038 -0.3921 H 0 0 0 0 0 0 1.3929 -4.1966 -0.4028 H 0 0 0 0 0 0 0.3699 -4.4419 -1.7956 H 0 0 0 0 0 0 1.5086 -2.1627 -1.6743 H 0 0 0 0 0 0 -0.2225 -2.1135 -1.9004 H 0 0 0 0 0 0 -0.0193 -0.0529 -2.2177 H 0 0 0 0 0 0 1.0717 1.1702 -2.8655 H 0 0 0 0 0 0 1 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 2 0 0 0 11 13 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 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 18 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 27 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 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 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03317693 > 0.197312 > 0.000117775 > 1 > ZINC03317693-770 $$$$ ZINC03320627 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 11.9426 4.1969 -1.3837 C 0 0 0 0 0 0 12.3376 2.7105 -1.6062 C 0 0 0 0 0 0 11.1535 1.8242 -2.0715 C 0 0 1 0 0 0 10.6625 2.1374 -2.9935 H 0 0 0 0 0 0 11.7920 0.4114 -2.0855 C 0 0 0 0 0 0 12.7344 0.4551 -0.8455 C 0 0 0 0 0 0 12.5051 1.8877 -0.2967 C 0 0 2 0 0 0 11.0733 1.8806 0.2175 C 0 0 0 0 0 0 10.2621 1.8529 -0.8437 C 0 0 0 0 0 0 10.7862 1.8672 1.5684 N 0 0 0 0 0 0 9.4852 1.8313 2.0536 N 0 0 0 0 0 0 9.2373 1.8105 3.3692 C 0 0 0 0 0 0 10.1465 1.8205 4.1990 O 0 0 0 0 0 0 7.7746 1.7717 3.8238 C 0 0 0 0 0 0 6.9018 1.8154 2.6957 O 0 0 0 0 0 0 5.5777 1.7883 2.8907 C 0 0 0 0 0 0 5.0414 1.7237 3.9966 O 0 0 0 0 0 0 4.8514 1.8455 1.6142 C 0 0 0 0 0 0 3.5044 1.8282 1.5761 C 0 0 0 0 0 0 2.6644 1.8805 0.3668 C 0 0 0 0 0 0 1.2620 1.8488 0.5139 C 0 0 0 0 0 0 0.4149 1.8959 -0.6106 C 0 0 0 0 0 0 0.9600 1.9762 -1.9148 C 0 0 0 0 0 0 2.3598 2.0077 -2.0603 C 0 0 0 0 0 0 3.2063 1.9606 -0.9359 C 0 0 0 0 0 0 0.2108 2.0266 -3.0695 O 0 0 0 0 0 0 -1.2040 1.9969 -2.9513 C 0 0 0 0 0 0 13.5610 2.3919 0.7002 C 0 0 0 0 0 0 13.5629 2.7292 -2.5597 C 0 0 0 0 0 0 12.7792 4.7652 -0.9769 H 0 0 0 0 0 0 11.6612 4.6670 -2.3262 H 0 0 0 0 0 0 11.1081 4.3422 -0.6984 H 0 0 0 0 0 0 12.3457 0.2255 -3.0060 H 0 0 0 0 0 0 11.0407 -0.3748 -1.9986 H 0 0 0 0 0 0 13.7740 0.2840 -1.1253 H 0 0 0 0 0 0 12.4712 -0.3057 -0.1090 H 0 0 0 0 0 0 9.1842 1.8132 -0.8679 H 0 0 0 0 0 0 11.5223 1.8750 2.2672 H 0 0 0 0 0 0 8.7432 1.8251 1.3698 H 0 0 0 0 0 0 7.5900 2.6209 4.4842 H 0 0 0 0 0 0 7.6114 0.8591 4.4001 H 0 0 0 0 0 0 5.4396 1.9017 0.7127 H 0 0 0 0 0 0 2.9673 1.7709 2.5138 H 0 0 0 0 0 0 0.8221 1.7876 1.4988 H 0 0 0 0 0 0 -0.6507 1.8689 -0.4439 H 0 0 0 0 0 0 2.7876 2.0690 -3.0502 H 0 0 0 0 0 0 4.2719 1.9876 -1.0993 H 0 0 0 0 0 0 -1.6490 2.0437 -3.9451 H 0 0 0 0 0 0 -1.5453 1.0738 -2.4807 H 0 0 0 0 0 0 -1.5746 2.8515 -2.3837 H 0 0 0 0 0 0 13.6391 1.7299 1.5625 H 0 0 0 0 0 0 14.5457 2.4395 0.2357 H 0 0 0 0 0 0 13.3183 3.3903 1.0644 H 0 0 0 0 0 0 13.9755 1.7522 -2.8001 H 0 0 0 0 0 0 13.3025 3.1980 -3.5088 H 0 0 0 0 0 0 14.3789 3.3091 -2.1282 H 0 0 0 0 0 0 1 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 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 9 2 0 0 0 8 10 1 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 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 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 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 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC03320627 > 3_S_2_9_5_4 > 7_S_8_2_6_28 > 35.4547 > 6.99019e-05 > 1 > 3_S_2_9_5_4 > 7_S_8_2_6_28 > 3_S_2_9_5_4 > 7_S_8_2_6_28 > ZINC03320627-771 $$$$ ZINC03331501 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.3694 3.5720 4.7381 C 0 0 0 0 0 0 -2.0735 2.8076 5.0137 C 0 0 0 0 0 0 -1.6231 2.2430 3.7923 O 0 0 0 0 0 0 -0.4613 1.4982 3.7936 C 0 0 0 0 0 0 0.3215 1.2672 4.9519 C 0 0 0 0 0 0 1.4979 0.4987 4.8808 C 0 0 0 0 0 0 1.9189 -0.0446 3.6477 C 0 0 0 0 0 0 1.1313 0.1691 2.4980 C 0 0 0 0 0 0 -0.0556 0.9412 2.5589 C 0 0 0 0 0 0 -0.8604 1.1911 1.4661 O 0 0 0 0 0 0 -0.5170 0.6066 0.2192 C 0 0 0 0 0 0 -1.5783 1.0084 -0.8063 C 0 0 0 0 0 0 3.1619 -0.8792 3.5516 C 0 0 0 0 0 0 3.2564 -1.7978 2.7411 O 0 0 0 0 0 0 4.1589 -0.5183 4.3617 N 0 0 0 0 0 0 5.3985 -1.2584 4.5526 C 0 0 0 0 0 0 5.5638 -1.5784 6.0375 C 0 0 0 0 0 0 5.0117 -0.8814 6.8929 O 0 0 0 0 0 0 6.3304 -2.6195 6.3652 N 0 0 0 0 0 0 6.5138 -2.9450 7.7149 N 0 0 0 0 0 0 7.2871 -3.9813 8.0469 C 0 0 0 0 0 0 7.8785 -4.6503 7.1994 O 0 0 0 0 0 0 7.4585 -4.2374 9.5155 C 0 0 0 0 0 0 6.4035 -3.9723 10.4353 C 0 0 0 0 0 0 6.5634 -4.2291 11.8168 C 0 0 0 0 0 0 7.7886 -4.7606 12.2466 C 0 0 0 0 0 0 8.8093 -5.0331 11.3606 C 0 0 0 0 0 0 8.6768 -4.7885 9.9851 C 0 0 0 0 0 0 9.8712 -5.5432 12.0335 O 0 0 0 0 0 0 9.4848 -5.5884 13.3832 C 0 0 0 0 0 0 8.1766 -5.0908 13.5040 O 0 0 0 0 0 0 -3.7579 4.0265 5.6493 H 0 0 0 0 0 0 -3.2049 4.3655 4.0090 H 0 0 0 0 0 0 -4.1356 2.9065 4.3400 H 0 0 0 0 0 0 -2.2595 2.0243 5.7501 H 0 0 0 0 0 0 -1.3242 3.4901 5.4176 H 0 0 0 0 0 0 0.0367 1.6659 5.9129 H 0 0 0 0 0 0 2.0641 0.3231 5.7846 H 0 0 0 0 0 0 1.4644 -0.2731 1.5711 H 0 0 0 0 0 0 -0.4820 -0.4807 0.3038 H 0 0 0 0 0 0 0.4620 0.9583 -0.1099 H 0 0 0 0 0 0 -1.3583 0.5821 -1.7849 H 0 0 0 0 0 0 -2.5650 0.6597 -0.5008 H 0 0 0 0 0 0 -1.6249 2.0923 -0.9131 H 0 0 0 0 0 0 3.9828 0.2227 5.0234 H 0 0 0 0 0 0 5.4185 -2.1818 3.9704 H 0 0 0 0 0 0 6.2367 -0.6458 4.2207 H 0 0 0 0 0 0 6.8265 -3.2587 5.7545 H 0 0 0 0 0 0 6.0275 -2.3076 8.3322 H 0 0 0 0 0 0 5.4580 -3.5799 10.0900 H 0 0 0 0 0 0 5.7698 -4.0311 12.5223 H 0 0 0 0 0 0 9.4863 -5.0165 9.3061 H 0 0 0 0 0 0 10.1653 -4.9792 13.9793 H 0 0 0 0 0 0 9.5184 -6.6191 13.7384 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 13 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 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 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 50 1 0 0 0 25 26 1 0 0 0 25 51 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 52 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03331501 > -33.2003 > 5.73423e-05 > 1 > ZINC03331501-772 $$$$ ZINC03331541 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5667 4.8221 -0.2528 C 0 0 0 0 0 0 0.4908 3.7359 -0.1342 C 0 0 0 0 0 0 1.0785 2.3215 -0.0851 C 0 0 0 0 0 0 0.0054 1.3995 0.0241 O 0 0 0 0 0 0 0.2936 0.0516 0.0853 C 0 0 0 0 0 0 1.6084 -0.4729 0.0454 C 0 0 0 0 0 0 1.8323 -1.8595 0.1123 C 0 0 0 0 0 0 0.7424 -2.7519 0.2206 C 0 0 0 0 0 0 -0.5670 -2.2302 0.2604 C 0 0 0 0 0 0 -0.8025 -0.8337 0.1936 C 0 0 0 0 0 0 -2.0606 -0.2666 0.2281 O 0 0 0 0 0 0 -3.1917 -1.1165 0.3362 C 0 0 0 0 0 0 -4.4486 -0.2402 0.3531 C 0 0 0 0 0 0 -5.7408 -1.0578 0.4679 C 0 0 0 0 0 0 0.8802 -4.1644 0.2935 N 0 0 0 0 0 0 1.9656 -4.9518 0.2807 C 0 0 0 0 0 0 3.1335 -4.5715 0.1972 O 0 0 0 0 0 0 1.5977 -6.4109 0.3830 C 0 0 0 0 0 0 0.2830 -6.7849 0.4738 N 0 0 0 0 0 0 0.3703 -8.1095 0.5444 C 0 0 0 0 0 0 -0.6049 -9.0245 0.6479 N 0 0 0 0 0 0 -0.2283 -10.2964 0.7002 C 0 0 0 0 0 0 1.1172 -10.7367 0.6539 C 0 0 0 0 0 0 2.1064 -9.7853 0.5475 C 0 0 0 0 0 0 1.7276 -8.4781 0.4934 N 0 0 0 0 0 0 2.5114 -7.3756 0.3893 N 0 0 0 0 0 0 3.5838 -10.1243 0.4885 C 0 0 0 0 0 0 2.2492 4.7953 0.5971 H 0 0 0 0 0 0 2.1561 4.6955 -1.1615 H 0 0 0 0 0 0 1.1152 5.8139 -0.2852 H 0 0 0 0 0 0 -0.1968 3.8107 -0.9774 H 0 0 0 0 0 0 -0.1047 3.9094 0.7629 H 0 0 0 0 0 0 1.7464 2.2279 0.7728 H 0 0 0 0 0 0 1.6529 2.1277 -0.9924 H 0 0 0 0 0 0 2.4709 0.1695 -0.0367 H 0 0 0 0 0 0 2.8533 -2.2078 0.0779 H 0 0 0 0 0 0 -1.3901 -2.9221 0.3432 H 0 0 0 0 0 0 -3.2311 -1.8034 -0.5108 H 0 0 0 0 0 0 -3.1376 -1.7032 1.2547 H 0 0 0 0 0 0 -4.3867 0.4620 1.1853 H 0 0 0 0 0 0 -4.4788 0.3632 -0.5550 H 0 0 0 0 0 0 -5.7556 -1.6449 1.3866 H 0 0 0 0 0 0 -6.6138 -0.4047 0.4771 H 0 0 0 0 0 0 -5.8488 -1.7447 -0.3720 H 0 0 0 0 0 0 0.0435 -4.7323 0.3700 H 0 0 0 0 0 0 -1.0291 -11.0255 0.7840 H 0 0 0 0 0 0 1.3569 -11.7951 0.7013 H 0 0 0 0 0 0 4.1105 -9.6524 1.3186 H 0 0 0 0 0 0 3.7517 -11.1996 0.5406 H 0 0 0 0 0 0 4.0174 -9.7522 -0.4404 H 0 0 0 0 0 0 1 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 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 15 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 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 14 43 1 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 18 1 0 0 0 18 26 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 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 27 1 0 0 0 25 26 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03331541 > -0.292433 > 0.000104427 > 1 > ZINC03331541-773 $$$$ ZINC03333902 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.7648 10.3008 2.5122 C 0 0 0 0 0 0 -1.8774 10.3884 1.0039 C 0 0 0 0 0 0 -2.7399 11.3279 0.4063 C 0 0 0 0 0 0 -2.8474 11.3986 -0.9958 C 0 0 0 0 0 0 -2.0984 10.5312 -1.8219 C 0 0 0 0 0 0 -1.2244 9.5874 -1.2171 C 0 0 0 0 0 0 -1.1225 9.5218 0.1887 C 0 0 0 0 0 0 -0.2357 8.4089 -2.1679 S 0 0 0 0 0 0 0.7427 7.7661 -1.2764 O 0 0 0 0 0 0 0.2057 9.0293 -3.4249 O 0 0 0 0 0 0 -1.3952 7.2045 -2.5958 N 0 0 1 0 0 0 -2.1584 6.6025 -1.5930 N 0 0 0 0 0 0 -1.5607 5.5775 -1.0936 C 0 0 0 0 0 0 -2.1347 4.8004 0.0159 C 0 0 0 0 0 0 -3.3799 5.1404 0.5903 C 0 0 0 0 0 0 -3.9102 4.3888 1.6659 C 0 0 0 0 0 0 -3.1679 3.2946 2.1664 C 0 0 0 0 0 0 -1.9286 2.9285 1.5930 C 0 0 0 0 0 0 -1.4180 3.6951 0.5179 C 0 0 0 0 0 0 -1.2839 1.8299 2.1257 O 0 0 0 0 0 0 0.0203 1.5185 1.6589 C 0 0 0 0 0 0 -3.6787 2.5480 3.1978 O 0 0 0 0 0 0 -3.3945 2.9107 4.4606 C 0 0 0 0 0 0 -2.7058 3.8701 4.8111 O 0 0 0 0 0 0 -4.0316 1.9836 5.4834 C 0 0 0 0 0 0 -5.1236 4.6606 2.2662 O 0 0 0 0 0 0 -5.8254 5.8302 1.8719 C 0 0 0 0 0 0 -2.2589 10.6480 -3.3283 C 0 0 0 0 0 0 -2.4187 9.5164 2.8942 H 0 0 0 0 0 0 -0.7418 10.0692 2.8109 H 0 0 0 0 0 0 -2.0465 11.2428 2.9837 H 0 0 0 0 0 0 -3.3244 11.9987 1.0203 H 0 0 0 0 0 0 -3.5141 12.1276 -1.4337 H 0 0 0 0 0 0 -0.4643 8.7919 0.6378 H 0 0 0 0 0 0 -1.9872 7.5547 -3.3462 H 0 0 0 0 0 0 -0.5881 5.2622 -1.4799 H 0 0 0 0 0 0 -3.9190 5.9857 0.1916 H 0 0 0 0 0 0 -0.4708 3.4486 0.0630 H 0 0 0 0 0 0 0.4078 0.6673 2.2187 H 0 0 0 0 0 0 0.7083 2.3517 1.8093 H 0 0 0 0 0 0 0.0105 1.2413 0.6041 H 0 0 0 0 0 0 -3.6736 0.9647 5.3397 H 0 0 0 0 0 0 -3.7781 2.3042 6.4935 H 0 0 0 0 0 0 -5.1156 1.9943 5.3748 H 0 0 0 0 0 0 -5.2241 6.7277 2.0241 H 0 0 0 0 0 0 -6.1374 5.7749 0.8282 H 0 0 0 0 0 0 -6.7251 5.9305 2.4789 H 0 0 0 0 0 0 -2.4327 9.6741 -3.7842 H 0 0 0 0 0 0 -3.1028 11.2868 -3.5899 H 0 0 0 0 0 0 -1.3634 11.0851 -3.7717 H 0 0 0 0 0 0 1 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 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 13 2 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 26 1 0 0 0 17 18 2 0 0 0 17 22 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 21 39 1 0 0 0 21 40 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 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 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 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03333902 > 26.1871 > 0.000101837 > 1 > 11_R_8_12_35 > 11_R_8_12_35 > ZINC03333902-774 $$$$ ZINC03337644 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 6.1711 9.0249 0.6889 C 0 0 0 0 0 0 6.5857 7.5489 0.6565 C 0 0 0 0 0 0 5.3813 6.5978 0.6525 C 0 0 0 0 0 0 5.8048 5.1249 0.6201 C 0 0 0 0 0 0 4.6483 4.2446 0.6168 N 0 0 0 0 0 0 4.6148 2.8933 0.5929 C 0 0 0 0 0 0 5.8397 2.1851 0.5625 C 0 0 0 0 0 0 5.8676 0.7809 0.5371 C 0 0 0 0 0 0 4.6647 0.0599 0.5421 C 0 0 0 0 0 0 3.4382 0.7468 0.5716 C 0 0 0 0 0 0 3.3813 2.1664 0.5965 C 0 0 0 0 0 0 2.0287 2.8342 0.6263 C 0 0 0 0 0 0 1.8490 4.0537 0.6913 O 0 0 0 0 0 0 1.0086 1.9656 0.5674 O 0 0 0 0 0 0 -0.3263 2.4494 0.5978 C 0 0 0 0 0 0 -1.3186 1.2815 0.4808 C 0 0 0 0 0 0 -0.8760 0.1417 0.6796 O 0 0 0 0 0 0 -2.7552 1.5556 0.1116 C 0 0 0 0 0 0 -3.5368 0.5689 -0.4496 C 0 0 0 0 0 0 -4.8666 0.7920 -0.8171 N 0 0 0 0 0 0 -5.4491 2.0733 -0.6980 C 0 0 0 0 0 0 -6.6020 2.2911 -1.0793 O 0 0 0 0 0 0 -4.6597 3.0795 -0.1234 N 0 0 0 0 0 0 -3.3352 2.8977 0.3163 C 0 0 0 0 0 0 -2.7426 3.8430 0.8452 O 0 0 0 0 0 0 -5.2259 4.4049 0.0562 C 0 0 0 0 0 0 -5.7435 -0.2189 -1.3803 C 0 0 0 0 0 0 -3.0447 -0.7028 -0.7285 N 0 0 0 0 0 0 5.5673 9.2848 -0.1812 H 0 0 0 0 0 0 5.5875 9.2517 1.5816 H 0 0 0 0 0 0 7.0464 9.6752 0.6911 H 0 0 0 0 0 0 7.2180 7.3336 1.5189 H 0 0 0 0 0 0 7.1980 7.3663 -0.2276 H 0 0 0 0 0 0 4.7512 6.8154 -0.2113 H 0 0 0 0 0 0 4.7713 6.7828 1.5381 H 0 0 0 0 0 0 6.4259 4.8976 1.4881 H 0 0 0 0 0 0 6.4060 4.9306 -0.2695 H 0 0 0 0 0 0 3.7399 4.7004 0.6551 H 0 0 0 0 0 0 6.7828 2.7098 0.5586 H 0 0 0 0 0 0 6.8135 0.2599 0.5147 H 0 0 0 0 0 0 4.6804 -1.0206 0.5242 H 0 0 0 0 0 0 2.5368 0.1511 0.5767 H 0 0 0 0 0 0 -0.4821 3.1486 -0.2251 H 0 0 0 0 0 0 -0.4961 2.9787 1.5363 H 0 0 0 0 0 0 -4.5653 5.1136 -0.4467 H 0 0 0 0 0 0 -6.2251 4.4785 -0.3721 H 0 0 0 0 0 0 -5.2657 4.5940 1.1303 H 0 0 0 0 0 0 -6.7294 -0.1275 -0.9195 H 0 0 0 0 0 0 -5.7848 -0.0413 -2.4560 H 0 0 0 0 0 0 -5.3671 -1.2140 -1.1569 H 0 0 0 0 0 0 -2.1461 -0.9708 -0.3294 H 0 0 0 0 0 0 -3.6527 -1.4692 -0.9740 H 0 0 0 0 0 0 1 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 6 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 40 1 0 0 0 9 10 2 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 42 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 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03337644 > 42.8602 > 8.13394e-05 > 1 > ZINC03337644-775 $$$$ ZINC03341986 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.6213 -4.5120 -3.6528 C 0 0 0 0 0 0 3.9550 -3.7230 -2.3752 C 0 0 1 0 0 0 4.8377 -3.1153 -2.5866 H 0 0 0 0 0 0 2.8041 -2.7903 -1.9407 C 0 0 0 0 0 0 1.6524 -3.0313 -2.2993 O 0 0 0 0 0 0 3.1503 -1.7547 -1.1566 N 0 0 0 0 0 0 2.3350 -0.7381 -0.5911 C 0 0 0 0 0 0 1.0756 -0.3622 -1.1167 C 0 0 0 0 0 0 0.3305 0.6653 -0.5071 C 0 0 0 0 0 0 0.8311 1.3327 0.6255 C 0 0 0 0 0 0 2.1080 0.9853 1.1366 C 0 0 0 0 0 0 2.8447 -0.0504 0.5309 C 0 0 0 0 0 0 2.6449 1.6361 2.2244 O 0 0 0 0 0 0 2.0098 2.8691 2.5446 C 0 0 0 0 0 0 0.4847 2.6830 2.5205 C 0 0 0 0 0 0 0.0714 2.3214 1.2075 O 0 0 0 0 0 0 4.2400 -4.6698 -1.3441 O 0 0 0 0 0 0 4.9520 -4.3293 -0.2477 C 0 0 0 0 0 0 5.4064 -3.1994 -0.0604 O 0 0 0 0 0 0 5.0966 -5.4604 0.7104 C 0 0 0 0 0 0 4.0589 -6.4167 0.8119 C 0 0 0 0 0 0 4.1222 -7.4730 1.7526 C 0 0 0 0 0 0 5.2397 -7.5743 2.6097 C 0 0 0 0 0 0 6.2836 -6.6258 2.5025 C 0 0 0 0 0 0 6.2302 -5.5818 1.5563 C 0 0 0 0 0 0 7.3828 -4.6719 1.4628 N 0 3 0 0 0 0 7.7376 -4.1043 2.4895 O 0 0 0 0 0 0 7.9593 -4.5873 0.3833 O 0 5 0 0 0 0 5.2461 -8.6175 3.5123 O 0 0 0 0 0 0 6.3335 -8.7264 4.4187 C 0 0 0 0 0 0 3.1364 -8.4267 1.8966 O 0 0 0 0 0 0 1.9941 -8.3600 1.0559 C 0 0 0 0 0 0 4.4684 -5.1197 -3.9701 H 0 0 0 0 0 0 2.7724 -5.1791 -3.4969 H 0 0 0 0 0 0 3.3672 -3.8406 -4.4737 H 0 0 0 0 0 0 4.1145 -1.7693 -0.8475 H 0 0 0 0 0 0 0.6605 -0.8462 -1.9881 H 0 0 0 0 0 0 -0.6345 0.9393 -0.9068 H 0 0 0 0 0 0 3.8101 -0.3086 0.9410 H 0 0 0 0 0 0 2.3383 3.1890 3.5336 H 0 0 0 0 0 0 2.3178 3.6396 1.8363 H 0 0 0 0 0 0 0.1759 1.9150 3.2313 H 0 0 0 0 0 0 -0.0161 3.6082 2.8061 H 0 0 0 0 0 0 3.1981 -6.3147 0.1686 H 0 0 0 0 0 0 7.1588 -6.6815 3.1315 H 0 0 0 0 0 0 6.4174 -7.8412 5.0506 H 0 0 0 0 0 0 6.1702 -9.5828 5.0728 H 0 0 0 0 0 0 7.2756 -8.8889 3.8936 H 0 0 0 0 0 0 1.3244 -9.1859 1.2954 H 0 0 0 0 0 0 1.4398 -7.4330 1.2082 H 0 0 0 0 0 0 2.2663 -8.4522 0.0036 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 17 1 0 0 0 4 5 2 0 0 0 4 6 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 16 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 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 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 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 44 1 0 0 0 22 23 1 0 0 0 22 31 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 1 0 0 0 26 27 2 0 0 0 26 28 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 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 CHG 2 26 1 28 -1 M END > ZINC03341986 > 2_S_17_4_1_3 > -4.65859 > 9.03408e-05 > 1 > 2_S_17_4_1_3 > 2_S_17_4_1_3 > ZINC03341986-776 $$$$ ZINC03347382 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.3851 1.5872 7.2168 C 0 0 0 0 0 0 2.7711 2.0011 5.8952 C 0 0 0 0 0 0 1.9746 1.1000 5.1736 C 0 0 0 0 0 0 1.3826 1.4502 3.9410 C 0 0 0 0 0 0 1.6679 2.7656 3.5243 N 0 0 0 0 0 0 2.4810 3.6102 4.3165 C 0 0 0 0 0 0 3.0410 3.2548 5.4998 N 0 0 0 0 0 0 2.5890 4.7866 3.6978 N 0 0 0 0 0 0 1.8599 4.7121 2.5226 N 0 0 0 0 0 0 1.3105 3.4993 2.4241 C 0 0 0 0 0 0 0.2940 2.9484 1.0898 S 0 0 0 0 0 0 0.3010 4.4679 0.0733 C 0 0 0 0 0 0 -0.5064 4.3809 -1.2229 C 0 0 0 0 0 0 -0.5528 5.3638 -1.9581 O 0 0 0 0 0 0 -1.1193 3.2114 -1.4687 N 0 0 0 0 0 0 -1.9339 2.7871 -2.5511 C 0 0 0 0 0 0 -2.2708 3.5963 -3.6617 C 0 0 0 0 0 0 -3.0886 3.1066 -4.7056 C 0 0 0 0 0 0 -3.5662 1.7784 -4.6136 C 0 0 0 0 0 0 -3.2353 0.9673 -3.5122 C 0 0 0 0 0 0 -2.4163 1.4633 -2.4704 C 0 0 0 0 0 0 -2.0502 0.7265 -1.3600 O 0 0 0 0 0 0 -2.5227 -0.6083 -1.2552 C 0 0 0 0 0 0 -3.4275 4.0258 -5.8933 C 0 0 0 0 0 0 -4.3279 3.3426 -6.9455 C 0 0 0 0 0 0 -4.1705 5.2760 -5.3820 C 0 0 0 0 0 0 -2.1265 4.4567 -6.5992 C 0 0 0 0 0 0 0.5174 0.4945 3.1401 C 0 0 0 0 0 0 4.2603 2.1947 7.4517 H 0 0 0 0 0 0 2.6603 1.7089 8.0219 H 0 0 0 0 0 0 3.6994 0.5437 7.1890 H 0 0 0 0 0 0 1.8098 0.1098 5.5743 H 0 0 0 0 0 0 1.3298 4.7221 -0.1844 H 0 0 0 0 0 0 -0.0932 5.2959 0.6635 H 0 0 0 0 0 0 -0.9790 2.5046 -0.7594 H 0 0 0 0 0 0 -1.9064 4.6079 -3.7307 H 0 0 0 0 0 0 -4.1936 1.3505 -5.3794 H 0 0 0 0 0 0 -3.6268 -0.0375 -3.4935 H 0 0 0 0 0 0 -3.6124 -0.6440 -1.2206 H 0 0 0 0 0 0 -2.1656 -1.2237 -2.0821 H 0 0 0 0 0 0 -2.1496 -1.0501 -0.3314 H 0 0 0 0 0 0 -5.2845 3.0372 -6.5201 H 0 0 0 0 0 0 -4.5503 4.0172 -7.7730 H 0 0 0 0 0 0 -3.8491 2.4618 -7.3749 H 0 0 0 0 0 0 -3.5641 5.8618 -4.6908 H 0 0 0 0 0 0 -4.4473 5.9393 -6.2020 H 0 0 0 0 0 0 -5.0866 5.0018 -4.8577 H 0 0 0 0 0 0 -1.5664 3.5908 -6.9539 H 0 0 0 0 0 0 -2.3315 5.0912 -7.4619 H 0 0 0 0 0 0 -1.4673 5.0214 -5.9395 H 0 0 0 0 0 0 0.9519 0.3119 2.1569 H 0 0 0 0 0 0 0.4284 -0.4667 3.6465 H 0 0 0 0 0 0 -0.4881 0.8970 3.0143 H 0 0 0 0 0 0 1 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 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 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 24 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 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 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 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC03347382 > -6.12981 > 9.97983e-05 > 1 > ZINC03347382-777 $$$$ ZINC03355458 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.5669 4.6948 0.5841 C 0 0 0 0 0 0 1.9605 3.2171 0.5488 C 0 0 0 0 0 0 1.0437 2.5309 -0.2909 O 0 0 0 0 0 0 1.2092 1.1754 -0.4724 C 0 0 0 0 0 0 0.2827 0.5271 -1.3109 C 0 0 0 0 0 0 0.3703 -0.8563 -1.5570 C 0 0 0 0 0 0 1.4025 -1.6214 -0.9649 C 0 0 0 0 0 0 2.3273 -0.9766 -0.1172 C 0 0 0 0 0 0 2.2368 0.4074 0.1268 C 0 0 0 0 0 0 1.5600 -3.0219 -1.1484 N 0 0 0 0 0 0 1.0028 -3.8484 -2.0527 C 0 0 0 0 0 0 0.2044 -3.5031 -2.9196 O 0 0 0 0 0 0 1.4224 -5.3171 -1.9665 C 0 0 0 0 0 0 2.7343 -5.4030 -1.4180 O 0 0 0 0 0 0 3.3055 -6.6042 -1.2467 C 0 0 0 0 0 0 2.7566 -7.6666 -1.5300 O 0 0 0 0 0 0 4.6803 -6.4935 -0.6860 C 0 0 0 0 0 0 5.4904 -5.3939 -1.0555 C 0 0 0 0 0 0 6.8221 -5.2741 -0.5906 C 0 0 0 0 0 0 7.3563 -6.2727 0.2527 C 0 0 0 0 0 0 6.5455 -7.3689 0.6295 C 0 0 0 0 0 0 5.2130 -7.4821 0.1820 C 0 0 0 0 0 0 4.4088 -8.6115 0.6753 N 0 3 0 0 0 0 4.8641 -9.7386 0.5194 O 0 0 0 0 0 0 3.3739 -8.3524 1.2810 O 0 5 0 0 0 0 8.6605 -6.1088 0.6710 O 0 0 0 0 0 0 9.2516 -7.1239 1.4687 C 0 0 0 0 0 0 7.6533 -4.2241 -0.9203 O 0 0 0 0 0 0 7.1732 -3.2229 -1.8052 C 0 0 0 0 0 0 1.5962 5.1296 -0.4151 H 0 0 0 0 0 0 0.5564 4.8193 0.9737 H 0 0 0 0 0 0 2.2447 5.2653 1.2190 H 0 0 0 0 0 0 1.9330 2.8061 1.5592 H 0 0 0 0 0 0 2.9770 3.1175 0.1648 H 0 0 0 0 0 0 -0.5089 1.1002 -1.7708 H 0 0 0 0 0 0 -0.3730 -1.3027 -2.1997 H 0 0 0 0 0 0 3.1216 -1.5360 0.3547 H 0 0 0 0 0 0 2.9689 0.8567 0.7796 H 0 0 0 0 0 0 2.2312 -3.4754 -0.5482 H 0 0 0 0 0 0 0.7050 -5.8535 -1.3428 H 0 0 0 0 0 0 1.3951 -5.7589 -2.9646 H 0 0 0 0 0 0 5.0802 -4.6515 -1.7226 H 0 0 0 0 0 0 6.9163 -8.1421 1.2848 H 0 0 0 0 0 0 9.2593 -8.0848 0.9522 H 0 0 0 0 0 0 10.2868 -6.8563 1.6802 H 0 0 0 0 0 0 8.7376 -7.2297 2.4249 H 0 0 0 0 0 0 6.9097 -3.6420 -2.7772 H 0 0 0 0 0 0 6.3110 -2.7009 -1.3882 H 0 0 0 0 0 0 7.9572 -2.4835 -1.9684 H 0 0 0 0 0 0 1 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 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 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 42 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 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 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03355458 > -11.7089 > 0.000100009 > 1 > ZINC03355458-778 $$$$ ZINC03356313 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -13.1358 6.9403 -0.0512 C 0 0 0 0 0 0 -11.7196 6.7408 0.5049 C 0 0 0 0 0 0 -11.2199 5.3022 0.2642 C 0 0 0 0 0 0 -9.7937 5.1002 0.8080 C 0 0 0 0 0 0 -8.8060 6.1263 0.2108 C 0 0 0 0 0 0 -9.3087 7.5654 0.4584 C 0 0 0 0 0 0 -10.7346 7.7693 -0.0860 C 0 0 0 0 0 0 -7.3839 5.9140 0.7171 C 0 0 0 0 0 0 -7.0396 6.0177 1.8942 O 0 0 0 0 0 0 -6.6060 5.6027 -0.3212 N 0 0 0 0 0 0 -7.3057 5.5602 -1.4627 C 0 0 0 0 0 0 -6.8672 5.2823 -2.5746 O 0 0 0 0 0 0 -8.5748 5.8791 -1.2005 N 0 0 0 0 0 0 -5.1998 5.2033 -0.2050 C 0 0 0 0 0 0 -5.0729 3.6876 0.0210 C 0 0 0 0 0 0 -6.0901 2.9940 0.1010 O 0 0 0 0 0 0 -3.6983 3.1161 0.1364 C 0 0 0 0 0 0 -3.5464 1.7232 0.3182 C 0 0 0 0 0 0 -2.2669 1.1462 0.4313 C 0 0 0 0 0 0 -1.1089 1.9476 0.3592 C 0 0 0 0 0 0 -1.2557 3.3447 0.1897 C 0 0 0 0 0 0 -2.5360 3.9211 0.0761 C 0 0 0 0 0 0 0.1454 1.2921 0.4985 N 0 0 0 0 0 0 1.3802 1.7339 0.2012 C 0 0 0 0 0 0 1.6314 2.8302 -0.2937 O 0 0 0 0 0 0 2.5298 0.7620 0.4919 C 0 0 0 0 0 0 3.6564 1.3666 1.3627 C 0 0 0 0 0 0 3.1923 1.6928 2.7946 C 0 0 0 0 0 0 4.8807 0.4374 1.3957 C 0 0 0 0 0 0 -13.8379 6.2378 0.3992 H 0 0 0 0 0 0 -13.5024 7.9461 0.1568 H 0 0 0 0 0 0 -13.1657 6.7927 -1.1313 H 0 0 0 0 0 0 -11.7661 6.9028 1.5835 H 0 0 0 0 0 0 -11.2443 5.0718 -0.8017 H 0 0 0 0 0 0 -11.8929 4.5900 0.7435 H 0 0 0 0 0 0 -9.4584 4.0809 0.6069 H 0 0 0 0 0 0 -9.8070 5.2000 1.8951 H 0 0 0 0 0 0 -9.3021 7.7716 1.5306 H 0 0 0 0 0 0 -8.6314 8.2938 0.0097 H 0 0 0 0 0 0 -10.7281 7.6965 -1.1742 H 0 0 0 0 0 0 -11.0695 8.7807 0.1482 H 0 0 0 0 0 0 -9.2985 5.8965 -1.9000 H 0 0 0 0 0 0 -4.7289 5.7319 0.6249 H 0 0 0 0 0 0 -4.6595 5.4787 -1.1118 H 0 0 0 0 0 0 -4.4187 1.0860 0.3712 H 0 0 0 0 0 0 -2.1882 0.0775 0.5680 H 0 0 0 0 0 0 -0.3990 4.0007 0.1505 H 0 0 0 0 0 0 -2.5967 4.9908 -0.0548 H 0 0 0 0 0 0 0.1027 0.3467 0.8409 H 0 0 0 0 0 0 2.1513 -0.1502 0.9540 H 0 0 0 0 0 0 2.9381 0.4663 -0.4753 H 0 0 0 0 0 0 3.9758 2.3025 0.8993 H 0 0 0 0 0 0 2.8428 0.8010 3.3155 H 0 0 0 0 0 0 4.0057 2.1209 3.3815 H 0 0 0 0 0 0 2.3807 2.4215 2.7980 H 0 0 0 0 0 0 5.2583 0.2462 0.3905 H 0 0 0 0 0 0 5.6962 0.8808 1.9683 H 0 0 0 0 0 0 4.6410 -0.5246 1.8501 H 0 0 0 0 0 0 1 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 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 13 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 2 0 0 0 8 10 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 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 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 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 M END > ZINC03356313 > -4.03195 > 6.85266e-05 > 1 > ZINC03356313-779 $$$$ ZINC03359436 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -6.9655 2.3441 1.6564 C 0 0 0 0 0 0 -6.4420 2.4101 0.2109 C 0 0 0 0 0 0 -5.3426 3.3691 0.0324 N 0 0 0 0 0 0 -4.0367 2.9806 0.1576 C 0 0 0 0 0 0 -2.9816 3.6981 -0.4609 C 0 0 0 0 0 0 -1.6397 3.2932 -0.3310 C 0 0 0 0 0 0 -1.3061 2.1515 0.4305 C 0 0 0 0 0 0 -2.3446 1.4165 1.0330 C 0 0 0 0 0 0 -3.6849 1.8252 0.8987 C 0 0 0 0 0 0 0.0205 1.6671 0.5940 N 0 0 0 0 0 0 1.1878 2.3106 0.4234 C 0 0 0 0 0 0 1.2910 3.4947 0.1031 O 0 0 0 0 0 0 2.4434 1.4704 0.6780 C 0 0 0 0 0 0 3.6557 2.2647 0.4774 N 0 0 0 0 0 0 4.3177 2.8785 1.4587 C 0 0 0 0 0 0 4.0140 2.9074 2.6512 O 0 0 0 0 0 0 5.5700 3.5191 0.8716 C 0 0 0 0 0 0 6.8641 2.9929 1.5303 C 0 0 0 0 0 0 8.1187 3.6290 0.9038 C 0 0 0 0 0 0 8.0647 5.1685 0.9662 C 0 0 0 0 0 0 6.7726 5.6984 0.3129 C 0 0 0 0 0 0 5.5189 5.0608 0.9395 C 0 0 0 0 0 0 9.3110 5.7975 0.3290 C 0 0 0 0 0 0 5.4380 3.0426 -0.4925 N 0 0 0 0 0 0 4.3345 2.3146 -0.6751 C 0 0 0 0 0 0 4.0239 1.7653 -1.7279 O 0 0 0 0 0 0 -5.7265 4.6823 -0.5176 C 0 0 0 0 0 0 -5.9277 4.6128 -2.0401 C 0 0 0 0 0 0 -6.9367 5.3235 0.1830 C 0 0 0 0 0 0 -7.7188 1.5625 1.7528 H 0 0 0 0 0 0 -6.1766 2.1309 2.3758 H 0 0 0 0 0 0 -7.4333 3.2785 1.9610 H 0 0 0 0 0 0 -7.2666 2.6507 -0.4600 H 0 0 0 0 0 0 -6.1143 1.4197 -0.1077 H 0 0 0 0 0 0 -3.1679 4.5677 -1.0694 H 0 0 0 0 0 0 -0.8841 3.8734 -0.8384 H 0 0 0 0 0 0 -2.1275 0.5322 1.6131 H 0 0 0 0 0 0 -4.4344 1.2255 1.3874 H 0 0 0 0 0 0 0.0973 0.7207 0.9281 H 0 0 0 0 0 0 2.4103 1.0758 1.6948 H 0 0 0 0 0 0 2.4388 0.6090 0.0082 H 0 0 0 0 0 0 6.8438 3.2186 2.5983 H 0 0 0 0 0 0 6.9204 1.9057 1.4557 H 0 0 0 0 0 0 8.2207 3.3014 -0.1315 H 0 0 0 0 0 0 9.0059 3.2673 1.4254 H 0 0 0 0 0 0 8.0521 5.4610 2.0179 H 0 0 0 0 0 0 6.7885 5.5018 -0.7598 H 0 0 0 0 0 0 6.7184 6.7824 0.4215 H 0 0 0 0 0 0 4.6216 5.4378 0.4450 H 0 0 0 0 0 0 5.4387 5.3749 1.9819 H 0 0 0 0 0 0 9.2885 6.8848 0.4111 H 0 0 0 0 0 0 10.2213 5.4520 0.8201 H 0 0 0 0 0 0 9.3887 5.5463 -0.7294 H 0 0 0 0 0 0 6.1073 3.2291 -1.2205 H 0 0 0 0 0 0 -4.9153 5.3825 -0.3202 H 0 0 0 0 0 0 -6.7717 3.9772 -2.3070 H 0 0 0 0 0 0 -6.1188 5.6031 -2.4539 H 0 0 0 0 0 0 -5.0457 4.2148 -2.5419 H 0 0 0 0 0 0 -6.7655 5.4083 1.2562 H 0 0 0 0 0 0 -7.1054 6.3330 -0.1925 H 0 0 0 0 0 0 -7.8599 4.7669 0.0250 H 0 0 0 0 0 0 1 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 27 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 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 1 0 0 0 17 18 1 0 0 0 17 24 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 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 29 61 1 0 0 0 M END > ZINC03359436 > -38.7593 > 6.51528e-05 > 1 > ZINC03359436-780 $$$$ ZINC03360526 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.0591 1.5999 -4.2498 C 0 0 0 0 0 0 5.0601 1.1489 -3.3508 O 0 0 0 0 0 0 4.6771 0.7196 -2.0963 C 0 0 0 0 0 0 3.3372 0.7148 -1.6382 C 0 0 0 0 0 0 3.0190 0.2601 -0.3406 C 0 0 0 0 0 0 4.0508 -0.1958 0.5111 C 0 0 0 0 0 0 5.3957 -0.1982 0.0725 C 0 0 0 0 0 0 5.6895 0.2603 -1.2261 C 0 0 0 0 0 0 6.9931 0.2465 -1.6215 O 0 0 0 0 0 0 6.4658 -0.6243 0.8342 O 0 0 0 0 0 0 6.2029 -1.0963 2.1484 C 0 0 0 0 0 0 1.6137 0.2714 0.0940 C 0 0 0 0 0 0 1.2514 -0.1445 1.2546 N 0 0 0 0 0 0 -0.0703 -0.0852 1.5353 N 0 0 0 0 0 0 -0.6453 -0.5554 2.6533 C 0 0 0 0 0 0 -0.0123 -1.0605 3.5805 O 0 0 0 0 0 0 -2.1711 -0.4158 2.7569 C 0 0 0 0 0 0 -2.8638 -0.6737 1.4412 C 0 0 0 0 0 0 -3.5864 -1.7871 1.0870 C 0 0 0 0 0 0 -4.1913 -1.6850 -0.5451 S 0 0 0 0 0 0 -3.4380 -0.0997 -0.6916 C 0 0 0 0 0 0 -2.8050 0.2835 0.4184 N 0 0 0 0 0 0 -3.4693 0.6556 -1.8585 N 0 0 0 0 0 0 -2.8558 1.9720 -2.0318 C 0 0 0 0 0 0 -1.7044 1.9061 -3.0527 C 0 0 0 0 0 0 -2.2035 1.4417 -4.3034 O 0 0 0 0 0 0 -2.8172 0.1606 -4.1901 C 0 0 0 0 0 0 -3.9666 0.2239 -3.1647 C 0 0 0 0 0 0 4.5276 1.8923 -5.1895 H 0 0 0 0 0 0 3.3384 0.8121 -4.4726 H 0 0 0 0 0 0 3.5349 2.4725 -3.8581 H 0 0 0 0 0 0 2.5370 1.0583 -2.2751 H 0 0 0 0 0 0 3.7921 -0.5412 1.5009 H 0 0 0 0 0 0 7.5166 -0.0916 -0.9092 H 0 0 0 0 0 0 7.1398 -1.3953 2.6183 H 0 0 0 0 0 0 5.7566 -0.3189 2.7701 H 0 0 0 0 0 0 5.5482 -1.9689 2.1358 H 0 0 0 0 0 0 0.8681 0.6475 -0.6093 H 0 0 0 0 0 0 -0.6772 0.2963 0.8182 H 0 0 0 0 0 0 -2.5308 -1.1051 3.5212 H 0 0 0 0 0 0 -2.3975 0.5871 3.1190 H 0 0 0 0 0 0 -3.7907 -2.6667 1.6796 H 0 0 0 0 0 0 -3.6115 2.6846 -2.3652 H 0 0 0 0 0 0 -2.4823 2.3503 -1.0797 H 0 0 0 0 0 0 -0.9081 1.2495 -2.6979 H 0 0 0 0 0 0 -1.2659 2.8945 -3.1914 H 0 0 0 0 0 0 -2.0768 -0.5855 -3.8969 H 0 0 0 0 0 0 -3.1992 -0.1360 -5.1672 H 0 0 0 0 0 0 -4.4486 -0.7510 -3.0984 H 0 0 0 0 0 0 -4.7344 0.9189 -3.5081 H 0 0 0 0 0 0 1 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 12 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 11 35 1 0 0 0 11 36 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 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 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 42 1 0 0 0 20 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 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 27 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 > ZINC03360526 > 20.7477 > 0.000122217 > 1 > ZINC03360526-781 $$$$ ZINC03362277 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.9933 1.4145 -0.7058 C 0 0 0 0 0 0 0.1365 2.0249 0.1302 C 0 0 0 0 0 0 -0.2821 2.2501 1.5701 C 0 0 0 0 0 0 -0.8756 3.4685 1.9547 C 0 0 0 0 0 0 -1.2683 3.6736 3.2912 C 0 0 0 0 0 0 -1.0803 2.6638 4.2593 C 0 0 0 0 0 0 -0.4782 1.4431 3.8687 C 0 0 0 0 0 0 -0.0859 1.2392 2.5317 C 0 0 0 0 0 0 -1.4937 2.9570 5.5874 N 0 0 0 0 0 0 -1.6447 2.1493 6.6530 C 0 0 0 0 0 0 -1.4386 0.9381 6.6470 O 0 0 0 0 0 0 -2.1170 2.8144 7.9500 C 0 0 0 0 0 0 -2.4088 4.1934 7.7263 O 0 0 0 0 0 0 -2.8302 4.9416 8.7494 C 0 0 0 0 0 0 -2.9963 4.5433 9.9031 O 0 0 0 0 0 0 -3.0977 6.3905 8.3348 C 0 0 0 0 0 0 -3.4988 7.1975 9.4861 N 0 0 0 0 0 0 -4.7607 7.3026 9.9259 C 0 0 0 0 0 0 -5.7758 6.9169 9.3492 O 0 0 0 0 0 0 -4.7507 7.9163 11.3183 C 0 0 2 0 0 0 -4.6979 7.0607 11.9954 H 0 0 0 0 0 0 -5.8529 8.8507 11.8215 C 0 0 0 0 0 0 -5.4803 9.2426 13.2773 C 0 0 0 0 0 0 -4.0196 9.7590 13.4423 C 0 0 0 0 0 0 -2.9521 8.8719 12.7454 C 0 0 0 0 0 0 -3.4260 8.6541 11.3068 C 0 0 1 0 0 0 -3.5444 9.6332 10.8381 H 0 0 0 0 0 0 -2.6395 7.8303 10.2972 C 0 0 0 0 0 0 -1.4126 7.8254 10.2183 O 0 0 0 0 0 0 -1.8676 2.0658 -0.7204 H 0 0 0 0 0 0 -0.6756 1.2583 -1.7368 H 0 0 0 0 0 0 -1.3029 0.4500 -0.3021 H 0 0 0 0 0 0 1.0106 1.3727 0.1072 H 0 0 0 0 0 0 0.4525 2.9734 -0.3061 H 0 0 0 0 0 0 -1.0338 4.2492 1.2249 H 0 0 0 0 0 0 -1.7214 4.6158 3.5619 H 0 0 0 0 0 0 -0.3001 0.6463 4.5745 H 0 0 0 0 0 0 0.3670 0.2998 2.2496 H 0 0 0 0 0 0 -1.7549 3.9130 5.7748 H 0 0 0 0 0 0 -3.0036 2.2898 8.3113 H 0 0 0 0 0 0 -1.3351 2.7049 8.7038 H 0 0 0 0 0 0 -2.1964 6.8070 7.8840 H 0 0 0 0 0 0 -3.8810 6.4074 7.5763 H 0 0 0 0 0 0 -6.8223 8.3508 11.7931 H 0 0 0 0 0 0 -5.9329 9.7349 11.1877 H 0 0 0 0 0 0 -5.6126 8.3695 13.9185 H 0 0 0 0 0 0 -6.1814 9.9906 13.6501 H 0 0 0 0 0 0 -3.7811 9.8600 14.5020 H 0 0 0 0 0 0 -3.9602 10.7672 13.0294 H 0 0 0 0 0 0 -2.8372 7.9192 13.2644 H 0 0 0 0 0 0 -1.9764 9.3598 12.7590 H 0 0 0 0 0 0 1 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 39 1 0 0 0 10 11 2 0 0 0 10 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 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 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 44 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 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03362277 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > -13.8669 > 9.00108e-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 > ZINC03362277-782 $$$$ ZINC03362279 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.0145 1.7064 -0.6680 C 0 0 0 0 0 0 0.1535 2.0032 0.2782 C 0 0 0 0 0 0 -0.3141 2.2255 1.7033 C 0 0 0 0 0 0 -0.6610 3.5180 2.1434 C 0 0 0 0 0 0 -1.0999 3.7213 3.4657 C 0 0 0 0 0 0 -1.2049 2.6374 4.3636 C 0 0 0 0 0 0 -0.8497 1.3411 3.9179 C 0 0 0 0 0 0 -0.4108 1.1390 2.5952 C 0 0 0 0 0 0 -1.6447 2.9317 5.6830 N 0 0 0 0 0 0 -2.0413 2.1128 6.6742 C 0 0 0 0 0 0 -2.0955 0.8882 6.5899 O 0 0 0 0 0 0 -2.4585 2.7845 7.9866 C 0 0 0 0 0 0 -2.4068 4.2050 7.8589 O 0 0 0 0 0 0 -2.7354 4.9633 8.9082 C 0 0 0 0 0 0 -3.0899 4.5412 10.0099 O 0 0 0 0 0 0 -2.6259 6.4581 8.5986 C 0 0 0 0 0 0 -2.9673 7.2614 9.7726 N 0 0 0 0 0 0 -4.2089 7.6371 10.0810 C 0 0 0 0 0 0 -5.2050 7.4844 9.3751 O 0 0 0 0 0 0 -4.2479 8.2530 11.4760 C 0 0 2 0 0 0 -4.6208 7.4485 12.1119 H 0 0 0 0 0 0 -5.1987 9.4593 11.6689 C 0 0 0 0 0 0 -4.5625 10.8123 11.3336 C 0 0 0 0 0 0 -3.2601 10.9852 12.1194 C 0 0 0 0 0 0 -2.2364 9.9334 11.6790 C 0 0 0 0 0 0 -2.7491 8.4722 11.7998 C 0 0 2 0 0 0 -2.5123 8.0646 12.7831 H 0 0 0 0 0 0 -2.0876 7.6269 10.7082 C 0 0 0 0 0 0 -0.8834 7.3763 10.6954 O 0 0 0 0 0 0 -1.5522 0.8098 -0.3583 H 0 0 0 0 0 0 -1.7261 2.5324 -0.6853 H 0 0 0 0 0 0 -0.6612 1.5484 -1.6870 H 0 0 0 0 0 0 0.8675 1.1788 0.2579 H 0 0 0 0 0 0 0.6965 2.8849 -0.0649 H 0 0 0 0 0 0 -0.5937 4.3578 1.4670 H 0 0 0 0 0 0 -1.3605 4.7213 3.7798 H 0 0 0 0 0 0 -0.8993 0.4828 4.5703 H 0 0 0 0 0 0 -0.1491 0.1426 2.2700 H 0 0 0 0 0 0 -1.7102 3.9084 5.9262 H 0 0 0 0 0 0 -3.4692 2.4599 8.2414 H 0 0 0 0 0 0 -1.7901 2.4462 8.7806 H 0 0 0 0 0 0 -1.6094 6.6834 8.2743 H 0 0 0 0 0 0 -3.2931 6.7023 7.7713 H 0 0 0 0 0 0 -6.1085 9.3246 11.0810 H 0 0 0 0 0 0 -5.5268 9.4776 12.7089 H 0 0 0 0 0 0 -4.3733 10.8886 10.2616 H 0 0 0 0 0 0 -5.2571 11.6162 11.5818 H 0 0 0 0 0 0 -2.8555 11.9847 11.9532 H 0 0 0 0 0 0 -3.4505 10.9034 13.1907 H 0 0 0 0 0 0 -1.3223 10.0429 12.2644 H 0 0 0 0 0 0 -1.9486 10.1588 10.6495 H 0 0 0 0 0 0 1 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 39 1 0 0 0 10 11 2 0 0 0 10 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 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 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 44 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 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03362279 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > -21.8582 > 0.000104162 > 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 > ZINC03362279-783 $$$$ ZINC03362619 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.1329 3.3867 0.0765 C 0 0 0 0 0 0 1.5790 2.9148 -0.1075 C 0 0 0 0 0 0 1.6557 1.4361 -0.4341 C 0 0 0 0 0 0 1.6247 1.0038 -1.7751 C 0 0 0 0 0 0 1.6928 -0.3690 -2.0810 C 0 0 0 0 0 0 1.7992 -1.3267 -1.0443 C 0 0 0 0 0 0 1.8157 -0.8883 0.2967 C 0 0 0 0 0 0 1.7477 0.4847 0.6012 C 0 0 0 0 0 0 1.8530 -2.7275 -1.2687 N 0 0 0 0 0 0 2.2075 -3.4053 -2.3741 C 0 0 0 0 0 0 2.5767 -2.8783 -3.4226 O 0 0 0 0 0 0 2.1572 -4.9443 -2.2656 C 0 0 1 0 0 0 1.2843 -5.2256 -1.6723 H 0 0 0 0 0 0 2.0215 -5.6258 -3.6379 C 0 0 0 0 0 0 3.3514 -5.4356 -1.6547 O 0 0 0 0 0 0 3.5452 -5.3629 -0.3196 C 0 0 0 0 0 0 2.7175 -4.8871 0.4593 O 0 0 0 0 0 0 4.8746 -5.8944 0.0917 C 0 0 0 0 0 0 5.9726 -5.7685 -0.7917 C 0 0 0 0 0 0 7.2684 -6.2014 -0.4200 C 0 0 0 0 0 0 7.4726 -6.7669 0.8575 C 0 0 0 0 0 0 6.3743 -6.9037 1.7384 C 0 0 0 0 0 0 5.0800 -6.4871 1.3652 C 0 0 0 0 0 0 3.9779 -6.7185 2.3121 N 0 3 0 0 0 0 4.1004 -6.2604 3.4423 O 0 0 0 0 0 0 3.0363 -7.4094 1.9368 O 0 5 0 0 0 0 8.7560 -7.1644 1.1705 O 0 0 0 0 0 0 9.0067 -7.7007 2.4609 C 0 0 0 0 0 0 8.3725 -6.0960 -1.2399 O 0 0 0 0 0 0 8.2119 -5.5283 -2.5314 C 0 0 0 0 0 0 0.0963 4.4509 0.3100 H 0 0 0 0 0 0 -0.4516 3.2233 -0.8294 H 0 0 0 0 0 0 -0.3554 2.8493 0.8900 H 0 0 0 0 0 0 2.1542 3.1142 0.7977 H 0 0 0 0 0 0 2.0582 3.4849 -0.9045 H 0 0 0 0 0 0 1.5444 1.7230 -2.5772 H 0 0 0 0 0 0 1.6545 -0.6639 -3.1190 H 0 0 0 0 0 0 1.8865 -1.6010 1.1058 H 0 0 0 0 0 0 1.7644 0.8044 1.6330 H 0 0 0 0 0 0 1.6976 -3.3080 -0.4543 H 0 0 0 0 0 0 2.8884 -5.4241 -4.2685 H 0 0 0 0 0 0 1.9315 -6.7065 -3.5312 H 0 0 0 0 0 0 1.1377 -5.2688 -4.1677 H 0 0 0 0 0 0 5.8096 -5.3119 -1.7561 H 0 0 0 0 0 0 6.4912 -7.3442 2.7166 H 0 0 0 0 0 0 8.4475 -8.6228 2.6251 H 0 0 0 0 0 0 10.0665 -7.9391 2.5500 H 0 0 0 0 0 0 8.7637 -6.9835 3.2460 H 0 0 0 0 0 0 7.5164 -6.1083 -3.1394 H 0 0 0 0 0 0 7.8691 -4.4944 -2.4733 H 0 0 0 0 0 0 9.1737 -5.5267 -3.0441 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 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 40 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 41 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 27 1 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 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03362619 > 12_R_15_10_14_13 > -14.168 > 9.86145e-05 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC03362619-784 $$$$ ZINC03362621 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.8270 -0.5253 3.2731 C 0 0 0 0 0 0 1.8904 -1.1121 2.2117 C 0 0 0 0 0 0 1.1378 -0.0314 1.4604 C 0 0 0 0 0 0 1.6829 0.5270 0.2869 C 0 0 0 0 0 0 0.9887 1.5349 -0.4097 C 0 0 0 0 0 0 -0.2588 2.0027 0.0681 C 0 0 0 0 0 0 -0.8034 1.4332 1.2385 C 0 0 0 0 0 0 -0.1081 0.4256 1.9340 C 0 0 0 0 0 0 -1.0285 3.0010 -0.5850 N 0 0 0 0 0 0 -0.6430 3.9431 -1.4630 C 0 0 0 0 0 0 0.5146 4.1007 -1.8482 O 0 0 0 0 0 0 -1.7560 4.8825 -1.9747 C 0 0 2 0 0 0 -2.6680 4.2991 -2.1197 H 0 0 0 0 0 0 -1.4034 5.5305 -3.3243 C 0 0 0 0 0 0 -1.9844 5.9348 -1.0359 O 0 0 0 0 0 0 -2.6957 5.7330 0.0947 C 0 0 0 0 0 0 -3.2024 4.6496 0.3910 O 0 0 0 0 0 0 -2.7707 6.9538 0.9449 C 0 0 0 0 0 0 -1.6888 7.8655 0.9418 C 0 0 0 0 0 0 -1.6867 9.0066 1.7800 C 0 0 0 0 0 0 -2.7826 9.2400 2.6391 C 0 0 0 0 0 0 -3.8704 8.3357 2.6362 C 0 0 0 0 0 0 -3.8816 7.2066 1.7918 C 0 0 0 0 0 0 -5.0753 6.3465 1.8013 N 0 3 0 0 0 0 -5.4307 5.8876 2.8808 O 0 0 0 0 0 0 -5.6795 6.1941 0.7447 O 0 5 0 0 0 0 -2.7251 10.3620 3.4396 O 0 0 0 0 0 0 -3.7909 10.6074 4.3449 C 0 0 0 0 0 0 -0.6559 9.9220 1.8201 O 0 0 0 0 0 0 0.4681 9.7218 0.9759 C 0 0 0 0 0 0 3.3603 -1.3147 3.8028 H 0 0 0 0 0 0 3.5689 0.1335 2.8206 H 0 0 0 0 0 0 2.2712 0.0552 4.0099 H 0 0 0 0 0 0 1.1758 -1.7905 2.6796 H 0 0 0 0 0 0 2.4615 -1.7129 1.5026 H 0 0 0 0 0 0 2.6375 0.1853 -0.0861 H 0 0 0 0 0 0 1.4314 1.9305 -1.3114 H 0 0 0 0 0 0 -1.7572 1.7694 1.6194 H 0 0 0 0 0 0 -0.5343 0.0063 2.8339 H 0 0 0 0 0 0 -1.9889 3.0852 -0.2767 H 0 0 0 0 0 0 -0.5234 6.1695 -3.2398 H 0 0 0 0 0 0 -1.1901 4.7732 -4.0795 H 0 0 0 0 0 0 -2.2262 6.1436 -3.6912 H 0 0 0 0 0 0 -0.8453 7.6636 0.2992 H 0 0 0 0 0 0 -4.7303 8.4906 3.2694 H 0 0 0 0 0 0 -4.7333 10.7641 3.8186 H 0 0 0 0 0 0 -3.9048 9.7907 5.0591 H 0 0 0 0 0 0 -3.5774 11.5130 4.9127 H 0 0 0 0 0 0 1.1796 10.5333 1.1282 H 0 0 0 0 0 0 0.9808 8.7875 1.2085 H 0 0 0 0 0 0 0.1832 9.7278 -0.0771 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 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 40 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 41 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 27 1 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 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03362621 > 12_S_15_10_14_13 > -14.1636 > 6.35285e-05 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC03362621-785 $$$$ ZINC03362835 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 9.9952 3.8773 -1.7532 C 0 0 0 0 0 0 8.6495 4.5856 -1.5464 C 0 0 0 0 0 0 7.6858 3.7462 -0.8173 N 0 0 0 0 0 0 6.6856 2.9419 -1.2830 C 0 0 0 0 0 0 6.0822 2.3962 -0.1873 N 0 3 0 0 0 0 6.6760 2.8666 0.9913 C 0 0 0 0 0 0 7.7195 3.7282 0.5846 C 0 0 0 0 0 0 8.5396 4.3714 1.5110 C 0 0 0 0 0 0 8.2731 4.1319 2.8775 C 0 0 0 0 0 0 7.2221 3.2783 3.2960 C 0 0 0 0 0 0 6.4050 2.6303 2.3383 C 0 0 0 0 0 0 6.9396 3.0322 4.7434 C 0 0 0 0 0 0 6.0391 2.2853 5.1255 O 0 0 0 0 0 0 7.7632 3.7033 5.5656 O 0 0 0 0 0 0 7.6094 3.5673 6.9698 C 0 0 0 0 0 0 8.6593 4.4278 7.6778 C 0 0 0 0 0 0 4.9141 1.5044 -0.0982 C 0 0 0 0 0 0 3.5597 2.1990 -0.2659 C 0 0 0 0 0 0 3.5524 3.3900 -0.5770 O 0 0 0 0 0 0 2.3250 1.3961 -0.0512 C 0 0 0 0 0 0 2.3681 0.0062 0.2242 C 0 0 0 0 0 0 1.1763 -0.7220 0.4134 C 0 0 0 0 0 0 -0.0690 -0.0738 0.3411 C 0 0 0 0 0 0 -0.1189 1.3078 0.0573 C 0 0 0 0 0 0 1.0683 2.0395 -0.1398 C 0 0 0 0 0 0 -1.3766 1.9323 -0.0613 N 0 0 0 0 0 0 -2.5160 1.3187 0.2722 C 0 0 0 0 0 0 -3.6058 1.8576 0.1113 O 0 0 0 0 0 0 -2.4030 -0.0801 0.9089 C 0 0 0 0 0 0 -1.2278 -0.7987 0.4955 O 0 0 0 0 0 0 6.3134 2.7184 -2.7140 C 0 0 0 0 0 0 9.8794 2.9551 -2.3239 H 0 0 0 0 0 0 10.6865 4.5160 -2.3051 H 0 0 0 0 0 0 10.4714 3.6263 -0.8047 H 0 0 0 0 0 0 8.2111 4.8471 -2.5106 H 0 0 0 0 0 0 8.7793 5.5269 -1.0103 H 0 0 0 0 0 0 9.3460 5.0296 1.2167 H 0 0 0 0 0 0 8.8934 4.6222 3.6192 H 0 0 0 0 0 0 5.6049 1.9848 2.6758 H 0 0 0 0 0 0 6.6065 3.8791 7.2659 H 0 0 0 0 0 0 7.7255 2.5210 7.2570 H 0 0 0 0 0 0 8.5628 4.3414 8.7605 H 0 0 0 0 0 0 9.6698 4.1187 7.4094 H 0 0 0 0 0 0 8.5473 5.4808 7.4182 H 0 0 0 0 0 0 4.9412 0.9780 0.8546 H 0 0 0 0 0 0 5.0156 0.7492 -0.8775 H 0 0 0 0 0 0 3.3005 -0.5342 0.2885 H 0 0 0 0 0 0 1.2102 -1.7836 0.6140 H 0 0 0 0 0 0 1.0141 3.0969 -0.3615 H 0 0 0 0 0 0 -1.4409 2.8689 -0.4254 H 0 0 0 0 0 0 -3.2845 -0.6668 0.6494 H 0 0 0 0 0 0 -2.3963 0.0261 1.9940 H 0 0 0 0 0 0 5.5921 3.4713 -3.0340 H 0 0 0 0 0 0 7.1922 2.7836 -3.3560 H 0 0 0 0 0 0 5.8686 1.7331 -2.8524 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 7 1 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 11 2 0 0 0 6 7 1 0 0 0 7 8 2 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 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 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 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 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M CHG 1 5 1 M END > ZINC03362835 > 48.2065 > 7.18402e-05 > 1 > ZINC03362835-786 $$$$ ZINC03363482 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -7.5462 5.0372 -11.8092 C 0 0 0 0 0 0 -7.2385 5.0644 -10.3904 N 0 0 0 0 0 0 -7.0135 3.9276 -9.6091 C 0 0 0 0 0 0 -6.7008 4.0097 -8.2695 C 0 0 0 0 0 0 -6.5995 5.3382 -7.6350 C 0 0 0 0 0 0 -6.3515 5.5240 -6.4401 O 0 0 0 0 0 0 -6.8481 6.4464 -8.4675 N 0 0 0 0 0 0 -7.2012 6.3565 -9.8210 C 0 0 0 0 0 0 -7.4738 7.3595 -10.4862 O 0 0 0 0 0 0 -6.7803 7.7608 -7.8534 C 0 0 0 0 0 0 -6.4434 2.7619 -7.4662 C 0 0 0 0 0 0 -6.9369 1.6646 -7.7569 O 0 0 0 0 0 0 -5.5079 2.8212 -6.2487 C 0 0 0 0 0 0 -4.8217 1.1940 -5.7932 S 0 0 0 0 0 0 -3.8787 1.6859 -4.3880 C 0 0 0 0 0 0 -3.6140 2.9562 -4.0747 N 0 0 0 0 0 0 -2.8694 2.9066 -2.9207 N 0 0 0 0 0 0 -2.7465 1.6090 -2.6293 C 0 0 0 0 0 0 -3.3489 0.7942 -3.5243 N 0 0 0 0 0 0 -3.4296 -0.6596 -3.5568 C 0 0 0 0 0 0 -4.5185 -1.1901 -2.6460 C 0 0 0 0 0 0 -5.6082 -1.8441 -3.0753 C 0 0 0 0 0 0 -2.0050 1.1150 -1.4161 C 0 0 0 0 0 0 -0.5053 1.4667 -1.4758 C 0 0 0 0 0 0 0.2477 0.9502 -0.2376 C 0 0 0 0 0 0 -0.3921 1.4696 1.0602 C 0 0 0 0 0 0 -1.8850 1.1096 1.1289 C 0 0 0 0 0 0 -2.6397 1.6275 -0.1077 C 0 0 0 0 0 0 -7.1275 2.7107 -10.2763 N 0 0 0 0 0 0 -8.6240 5.1759 -11.9047 H 0 0 0 0 0 0 -6.9927 5.8361 -12.3074 H 0 0 0 0 0 0 -7.2236 4.0956 -12.2476 H 0 0 0 0 0 0 -5.8865 7.8024 -7.2280 H 0 0 0 0 0 0 -6.7009 8.5420 -8.6097 H 0 0 0 0 0 0 -7.6877 7.8810 -7.2602 H 0 0 0 0 0 0 -6.0567 3.2203 -5.3954 H 0 0 0 0 0 0 -4.6831 3.5027 -6.4580 H 0 0 0 0 0 0 -3.6042 -0.9895 -4.5813 H 0 0 0 0 0 0 -2.4668 -1.0829 -3.2717 H 0 0 0 0 0 0 -4.3913 -1.0173 -1.5865 H 0 0 0 0 0 0 -6.3548 -2.2004 -2.3803 H 0 0 0 0 0 0 -5.7743 -2.0317 -4.1269 H 0 0 0 0 0 0 -2.0744 0.0293 -1.3871 H 0 0 0 0 0 0 -0.3864 2.5491 -1.5489 H 0 0 0 0 0 0 -0.0614 1.0490 -2.3802 H 0 0 0 0 0 0 0.2478 -0.1407 -0.2354 H 0 0 0 0 0 0 1.2932 1.2574 -0.2847 H 0 0 0 0 0 0 0.1309 1.0580 1.9245 H 0 0 0 0 0 0 -0.2742 2.5529 1.1178 H 0 0 0 0 0 0 -2.3263 1.5280 2.0345 H 0 0 0 0 0 0 -1.9986 0.0273 1.2033 H 0 0 0 0 0 0 -2.6389 2.7188 -0.1032 H 0 0 0 0 0 0 -3.6858 1.3231 -0.0580 H 0 0 0 0 0 0 -7.1660 1.8660 -9.7071 H 0 0 0 0 0 0 -7.6266 2.6492 -11.1508 H 0 0 0 0 0 0 1 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 4 2 0 0 0 3 29 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 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 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 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 2 0 0 0 21 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 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 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03363482 > 42.7226 > 7.72306e-05 > 1 > ZINC03363482-787 $$$$ ZINC03365266 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.4323 1.5976 2.6379 C 0 0 0 0 0 0 -1.5155 0.8661 1.8376 O 0 0 0 0 0 0 -1.4102 1.1687 0.4931 C 0 0 0 0 0 0 -2.3142 2.0451 -0.1563 C 0 0 0 0 0 0 -2.1971 2.3051 -1.5303 C 0 0 0 0 0 0 -1.1763 1.6990 -2.2785 C 0 0 0 0 0 0 -0.2529 0.8189 -1.6626 C 0 0 0 0 0 0 -0.3778 0.5518 -0.2677 C 0 0 0 0 0 0 0.5829 -0.3733 0.4072 C 0 0 0 0 0 0 1.1315 -0.1489 1.4884 O 0 0 0 0 0 0 0.7758 -1.4969 -0.2977 O 0 0 0 0 0 0 1.7398 -2.4524 0.1241 C 0 0 0 0 0 0 1.9775 -3.4711 -0.9945 C 0 0 0 0 0 0 2.7699 -4.3923 -0.8043 O 0 0 0 0 0 0 1.2662 -3.3031 -2.1243 N 0 0 0 0 0 0 1.2924 -4.0208 -3.2804 C 0 0 0 0 0 0 0.2790 -4.0981 -4.2203 C 0 0 0 0 0 0 0.6371 -4.8770 -5.3783 C 0 0 0 0 0 0 1.8970 -5.4082 -5.2816 C 0 0 0 0 0 0 2.6777 -4.9624 -3.7987 S 0 0 0 0 0 0 2.5775 -6.2557 -6.3060 C 0 0 0 0 0 0 1.5949 -6.7659 -7.3736 C 0 0 0 0 0 0 0.6040 -5.6656 -7.7971 C 0 0 0 0 0 0 -0.2113 -5.1273 -6.6031 C 0 0 0 0 0 0 -1.0367 -3.4073 -4.0355 C 0 0 0 0 0 0 -1.1520 -2.2888 -3.5476 O 0 0 0 0 0 0 -2.1083 -4.1206 -4.3574 N 0 0 0 0 0 0 0.7862 0.2348 -2.3652 O 0 0 0 0 0 0 0.8394 0.3903 -3.7762 C 0 0 0 0 0 0 -3.4640 1.3934 2.3492 H 0 0 0 0 0 0 -2.3171 1.2963 3.6790 H 0 0 0 0 0 0 -2.2440 2.6708 2.5836 H 0 0 0 0 0 0 -3.1182 2.5281 0.3768 H 0 0 0 0 0 0 -2.8936 2.9744 -2.0133 H 0 0 0 0 0 0 -1.1196 1.9354 -3.3296 H 0 0 0 0 0 0 2.6922 -1.9731 0.3589 H 0 0 0 0 0 0 1.3928 -2.9688 1.0202 H 0 0 0 0 0 0 0.6030 -2.5352 -2.0888 H 0 0 0 0 0 0 3.3575 -5.6631 -6.7855 H 0 0 0 0 0 0 3.0819 -7.0959 -5.8271 H 0 0 0 0 0 0 2.1409 -7.1546 -8.2339 H 0 0 0 0 0 0 1.0288 -7.6037 -6.9642 H 0 0 0 0 0 0 1.1707 -4.8440 -8.2379 H 0 0 0 0 0 0 -0.0657 -6.0285 -8.5773 H 0 0 0 0 0 0 -0.7289 -4.2168 -6.9078 H 0 0 0 0 0 0 -0.9859 -5.8553 -6.3620 H 0 0 0 0 0 0 -1.9932 -5.0690 -4.6727 H 0 0 0 0 0 0 -3.0148 -3.7117 -4.2001 H 0 0 0 0 0 0 1.6482 -0.2237 -4.1724 H 0 0 0 0 0 0 -0.0836 0.0632 -4.2560 H 0 0 0 0 0 0 1.0433 1.4253 -4.0523 H 0 0 0 0 0 0 1 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 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 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 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 17 25 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 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 24 1 0 0 0 23 43 1 0 0 0 23 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 47 1 0 0 0 27 48 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 > ZINC03365266 > 8.85211 > 0.000110202 > 1 > ZINC03365266-788 $$$$ ZINC03365476 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 7.4637 14.8565 2.9140 C 0 0 0 0 0 0 7.2998 14.5240 1.4255 C 0 0 0 0 0 0 6.4077 13.4337 1.2506 O 0 0 0 0 0 0 6.8680 12.1683 1.2345 C 0 0 0 0 0 0 8.0574 11.8708 1.3660 O 0 0 0 0 0 0 5.7831 11.1556 1.0418 C 0 0 0 0 0 0 4.3556 11.3212 0.9028 C 0 0 0 0 0 0 3.8144 10.0658 0.7461 C 0 0 0 0 0 0 4.8566 9.1693 0.7894 N 0 0 0 0 0 0 4.7157 8.1700 0.6950 H 0 0 0 0 0 0 6.0613 9.8080 0.9689 C 0 0 0 0 0 0 7.3282 9.0131 1.0439 C 0 0 0 0 0 0 2.4496 9.5542 0.5567 C 0 0 0 0 0 0 1.4516 10.2712 0.4852 O 0 0 0 0 0 0 2.4152 8.2177 0.4725 O 0 0 0 0 0 0 1.1768 7.5534 0.2782 C 0 0 0 0 0 0 1.4107 6.0420 0.2137 C 0 0 0 0 0 0 2.5554 5.5937 0.1486 O 0 0 0 0 0 0 0.3006 5.2828 0.2090 N 0 0 0 0 0 0 0.1941 3.8668 0.1691 C 0 0 0 0 0 0 -0.9925 3.3179 -0.3589 C 0 0 0 0 0 0 -1.1712 1.9235 -0.4070 C 0 0 0 0 0 0 -0.1698 1.0643 0.0830 C 0 0 0 0 0 0 1.0213 1.5957 0.6317 C 0 0 0 0 0 0 1.1907 2.9986 0.6755 C 0 0 0 0 0 0 2.0954 0.7186 1.1796 C 0 0 0 0 0 0 3.0943 1.1434 1.7569 O 0 0 0 0 0 0 1.9381 -0.7884 1.0084 C 0 0 0 0 0 0 3.6001 12.6324 0.9262 C 0 0 0 0 0 0 6.5021 15.0895 3.3716 H 0 0 0 0 0 0 7.9018 14.0193 3.4583 H 0 0 0 0 0 0 8.1172 15.7183 3.0484 H 0 0 0 0 0 0 8.2679 14.3219 0.9643 H 0 0 0 0 0 0 6.8838 15.3863 0.9046 H 0 0 0 0 0 0 8.0197 9.3127 0.2560 H 0 0 0 0 0 0 7.8254 9.1684 2.0018 H 0 0 0 0 0 0 7.1419 7.9445 0.9348 H 0 0 0 0 0 0 0.7111 7.8823 -0.6526 H 0 0 0 0 0 0 0.4940 7.7799 1.0993 H 0 0 0 0 0 0 -0.5702 5.7875 0.1731 H 0 0 0 0 0 0 -1.7735 3.9590 -0.7412 H 0 0 0 0 0 0 -2.0805 1.5111 -0.8205 H 0 0 0 0 0 0 -0.3385 -0.0015 0.0355 H 0 0 0 0 0 0 2.0971 3.3978 1.1099 H 0 0 0 0 0 0 1.8172 -1.0406 -0.0446 H 0 0 0 0 0 0 2.8233 -1.3010 1.3843 H 0 0 0 0 0 0 1.0723 -1.1452 1.5649 H 0 0 0 0 0 0 3.7932 13.1598 1.8603 H 0 0 0 0 0 0 3.9235 13.2658 0.1003 H 0 0 0 0 0 0 2.5237 12.4984 0.8406 H 0 0 0 0 0 0 1 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 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 29 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 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 38 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 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 26 27 2 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03365476 > 13.2258 > 7.55429e-05 > 1 > ZINC03365476-789 $$$$ ZINC03365482 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 6.9588 15.1393 -2.8184 C 0 0 0 0 0 0 6.5460 14.9194 -1.3574 C 0 0 0 0 0 0 6.0372 13.6072 -1.1722 O 0 0 0 0 0 0 4.7239 13.3538 -1.3283 C 0 0 0 0 0 0 3.8926 14.2119 -1.6337 O 0 0 0 0 0 0 4.3755 11.9172 -1.0946 C 0 0 0 0 0 0 5.2121 10.7885 -0.7624 C 0 0 0 0 0 0 4.3895 9.6906 -0.6555 C 0 0 0 0 0 0 3.1084 10.1204 -0.9121 N 0 0 0 0 0 0 2.3137 9.4916 -0.8948 H 0 0 0 0 0 0 3.0754 11.4687 -1.1816 C 0 0 0 0 0 0 1.7731 12.1410 -1.4883 C 0 0 0 0 0 0 4.6093 8.2707 -0.3453 C 0 0 0 0 0 0 5.7132 7.7854 -0.0982 O 0 0 0 0 0 0 3.4705 7.5655 -0.3623 O 0 0 0 0 0 0 3.4954 6.1744 -0.0837 C 0 0 0 0 0 0 2.0756 5.6076 -0.1662 C 0 0 0 0 0 0 1.1286 6.3469 -0.4344 O 0 0 0 0 0 0 1.9721 4.2899 0.0715 N 0 0 0 0 0 0 0.8376 3.4339 0.0825 C 0 0 0 0 0 0 -0.4901 3.8524 -0.1764 C 0 0 0 0 0 0 -1.5590 2.9360 -0.1450 C 0 0 0 0 0 0 -1.2870 1.5796 0.1512 C 0 0 0 0 0 0 0.0299 1.1563 0.4095 C 0 0 0 0 0 0 1.1033 2.0788 0.3775 C 0 0 0 0 0 0 2.4200 1.7378 0.6201 O 0 0 0 0 0 0 2.7182 0.3815 0.9198 C 0 0 0 0 0 0 -2.8163 3.4336 -0.4095 O 0 0 0 0 0 0 -3.9153 2.5350 -0.3854 C 0 0 0 0 0 0 6.7130 10.8127 -0.5693 C 0 0 0 0 0 0 7.7042 14.4071 -3.1292 H 0 0 0 0 0 0 6.1016 15.0520 -3.4867 H 0 0 0 0 0 0 7.3863 16.1324 -2.9545 H 0 0 0 0 0 0 5.8232 15.6732 -1.0409 H 0 0 0 0 0 0 7.4168 15.0370 -0.7125 H 0 0 0 0 0 0 1.5694 12.9349 -0.7692 H 0 0 0 0 0 0 1.7940 12.5881 -2.4826 H 0 0 0 0 0 0 0.9389 11.4400 -1.4558 H 0 0 0 0 0 0 3.8958 5.9951 0.9159 H 0 0 0 0 0 0 4.1317 5.6552 -0.8029 H 0 0 0 0 0 0 2.8323 3.8044 0.2798 H 0 0 0 0 0 0 -0.7254 4.8800 -0.4047 H 0 0 0 0 0 0 -2.0732 0.8414 0.1866 H 0 0 0 0 0 0 0.1877 0.1124 0.6305 H 0 0 0 0 0 0 2.2125 0.0531 1.8289 H 0 0 0 0 0 0 2.4460 -0.2787 0.0951 H 0 0 0 0 0 0 3.7906 0.2762 1.0844 H 0 0 0 0 0 0 -3.8050 1.7501 -1.1348 H 0 0 0 0 0 0 -4.0384 2.0819 0.5992 H 0 0 0 0 0 0 -4.8307 3.0811 -0.6132 H 0 0 0 0 0 0 7.2010 11.1851 -1.4700 H 0 0 0 0 0 0 6.9734 11.4703 0.2600 H 0 0 0 0 0 0 7.1247 9.8287 -0.3547 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 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 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 36 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 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 2 0 0 0 17 19 1 0 0 0 19 20 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 28 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 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03365482 > 8.22907 > 0.000147323 > 1 > ZINC03365482-790 $$$$ ZINC03365505 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 12.1146 3.8958 -1.4105 C 0 0 0 0 0 0 11.5539 3.8851 0.0173 C 0 0 0 0 0 0 10.1798 3.5286 0.0138 O 0 0 0 0 0 0 9.2274 4.4744 -0.0939 C 0 0 0 0 0 0 9.4675 5.6797 -0.1946 O 0 0 0 0 0 0 7.8412 3.9102 -0.0814 C 0 0 0 0 0 0 7.3826 2.5437 0.0002 C 0 0 0 0 0 0 6.0071 2.5747 -0.0237 C 0 0 0 0 0 0 5.6354 3.8955 -0.1186 N 0 0 0 0 0 0 4.6643 4.1829 -0.1547 H 0 0 0 0 0 0 6.7321 4.7245 -0.1554 C 0 0 0 0 0 0 6.5494 6.2073 -0.2574 C 0 0 0 0 0 0 4.9576 1.5470 0.0283 C 0 0 0 0 0 0 5.1827 0.3397 0.1108 O 0 0 0 0 0 0 3.7268 2.0742 -0.0230 O 0 0 0 0 0 0 2.5920 1.2232 0.0125 C 0 0 0 0 0 0 1.3149 2.0651 -0.0541 C 0 0 0 0 0 0 1.3846 3.2862 -0.1979 O 0 0 0 0 0 0 0.1648 1.3780 0.0682 N 0 0 0 0 0 0 -1.1764 1.8500 0.0471 C 0 0 0 0 0 0 -1.5641 3.1023 -0.4864 C 0 0 0 0 0 0 -2.9182 3.4913 -0.4859 C 0 0 0 0 0 0 -3.9138 2.6351 0.0400 C 0 0 0 0 0 0 -3.5240 1.3808 0.5594 C 0 0 0 0 0 0 -2.1707 0.9912 0.5599 C 0 0 0 0 0 0 -5.3562 3.0146 0.0572 C 0 0 0 0 0 0 -6.2439 2.2816 0.4901 O 0 0 0 0 0 0 -5.7392 4.3846 -0.4915 C 0 0 0 0 0 0 8.2554 1.3107 0.0940 C 0 0 0 0 0 0 11.9866 2.9247 -1.8889 H 0 0 0 0 0 0 11.6117 4.6432 -2.0250 H 0 0 0 0 0 0 13.1788 4.1306 -1.4066 H 0 0 0 0 0 0 11.7120 4.8492 0.5035 H 0 0 0 0 0 0 12.0916 3.1473 0.6129 H 0 0 0 0 0 0 7.0022 6.7120 0.5965 H 0 0 0 0 0 0 7.0208 6.5932 -1.1618 H 0 0 0 0 0 0 5.4953 6.4836 -0.2872 H 0 0 0 0 0 0 2.5890 0.6355 0.9325 H 0 0 0 0 0 0 2.6095 0.5324 -0.8325 H 0 0 0 0 0 0 0.2716 0.3922 0.2451 H 0 0 0 0 0 0 -0.8417 3.7837 -0.9103 H 0 0 0 0 0 0 -3.1702 4.4565 -0.8994 H 0 0 0 0 0 0 -4.2687 0.7084 0.9635 H 0 0 0 0 0 0 -1.9088 0.0253 0.9667 H 0 0 0 0 0 0 -5.2347 5.1720 0.0674 H 0 0 0 0 0 0 -5.4670 4.4618 -1.5436 H 0 0 0 0 0 0 -6.8149 4.5358 -0.4029 H 0 0 0 0 0 0 8.9269 1.2606 -0.7632 H 0 0 0 0 0 0 8.8582 1.3466 1.0014 H 0 0 0 0 0 0 7.6787 0.3883 0.1149 H 0 0 0 0 0 0 1 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 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 29 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 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 38 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 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 26 27 2 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03365505 > 16.1292 > 6.93861e-05 > 1 > ZINC03365505-791 $$$$ ZINC03365510 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 8.0683 13.5074 -2.8136 C 0 0 0 0 0 0 7.8120 13.1794 -1.3372 C 0 0 0 0 0 0 7.3080 11.8597 -1.1969 O 0 0 0 0 0 0 5.9822 11.6263 -1.2285 C 0 0 0 0 0 0 5.1348 12.5098 -1.3768 O 0 0 0 0 0 0 5.6411 10.1781 -1.0671 C 0 0 0 0 0 0 6.4928 9.0228 -0.9120 C 0 0 0 0 0 0 5.6713 7.9245 -0.8004 C 0 0 0 0 0 0 4.3762 8.3796 -0.8854 N 0 0 0 0 0 0 3.5789 7.7563 -0.8309 H 0 0 0 0 0 0 4.3332 9.7446 -1.0480 C 0 0 0 0 0 0 3.0149 10.4457 -1.1623 C 0 0 0 0 0 0 5.9039 6.4840 -0.6232 C 0 0 0 0 0 0 7.0211 5.9749 -0.5352 O 0 0 0 0 0 0 4.7606 5.7880 -0.5674 O 0 0 0 0 0 0 4.7978 4.3796 -0.4001 C 0 0 0 0 0 0 3.3700 3.8282 -0.3614 C 0 0 0 0 0 0 2.4090 4.5860 -0.4957 O 0 0 0 0 0 0 3.2686 2.5025 -0.1578 N 0 0 0 0 0 0 2.1023 1.6904 -0.0765 C 0 0 0 0 0 0 2.2333 0.4324 0.5459 C 0 0 0 0 0 0 1.1391 -0.4466 0.6557 C 0 0 0 0 0 0 -0.1129 -0.0564 0.1193 C 0 0 0 0 0 0 -0.2639 1.1976 -0.5233 C 0 0 0 0 0 0 0.8478 2.0575 -0.6176 C 0 0 0 0 0 0 -1.4421 1.6470 -1.0806 O 0 0 0 0 0 0 -2.5953 0.8247 -0.9814 C 0 0 0 0 0 0 1.3747 -1.6481 1.2891 O 0 0 0 0 0 0 0.2930 -2.5568 1.4359 C 0 0 0 0 0 0 8.0060 9.0242 -0.8794 C 0 0 0 0 0 0 8.7659 12.7969 -3.2574 H 0 0 0 0 0 0 7.1432 13.4761 -3.3899 H 0 0 0 0 0 0 8.4925 14.5056 -2.9204 H 0 0 0 0 0 0 7.1379 13.9110 -0.8886 H 0 0 0 0 0 0 8.7487 13.2427 -0.7834 H 0 0 0 0 0 0 2.8995 11.1835 -0.3679 H 0 0 0 0 0 0 2.9364 10.9672 -2.1167 H 0 0 0 0 0 0 2.1793 9.7489 -1.0937 H 0 0 0 0 0 0 5.3083 4.1223 0.5299 H 0 0 0 0 0 0 5.3395 3.9142 -1.2257 H 0 0 0 0 0 0 4.1403 2.0257 0.0088 H 0 0 0 0 0 0 3.1822 0.1232 0.9589 H 0 0 0 0 0 0 -0.9569 -0.7211 0.1957 H 0 0 0 0 0 0 0.7097 3.0014 -1.1234 H 0 0 0 0 0 0 -2.4516 -0.1269 -1.4948 H 0 0 0 0 0 0 -2.8647 0.6392 0.0592 H 0 0 0 0 0 0 -3.4377 1.3295 -1.4542 H 0 0 0 0 0 0 -0.5162 -2.1220 2.0242 H 0 0 0 0 0 0 -0.0937 -2.8762 0.4672 H 0 0 0 0 0 0 0.6398 -3.4467 1.9610 H 0 0 0 0 0 0 8.4004 9.4594 -1.7975 H 0 0 0 0 0 0 8.3619 9.6171 -0.0370 H 0 0 0 0 0 0 8.4249 8.0247 -0.7823 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 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 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 36 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 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 2 0 0 0 17 19 1 0 0 0 19 20 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 28 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 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03365510 > 22.1573 > 8.8942e-05 > 1 > ZINC03365510-792 $$$$ ZINC03365523 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 3.6986 -2.3591 0.5604 C 0 0 0 0 0 0 4.2877 -1.0409 0.9985 C 0 0 0 0 0 0 5.2751 -0.9810 1.9514 C 0 0 0 0 0 0 5.7311 0.6542 2.3001 S 0 0 0 0 0 0 4.5891 1.3022 1.1413 C 0 0 0 0 0 0 3.9046 0.2694 0.5149 C 0 0 0 0 0 0 2.8906 0.5322 -0.5233 C 0 0 0 0 0 0 2.3119 1.6145 -0.6792 O 0 0 0 0 0 0 2.6539 -0.5181 -1.3380 O 0 0 0 0 0 0 1.6716 -0.4743 -2.3736 C 0 0 1 0 0 0 1.7107 0.4829 -2.8980 H 0 0 0 0 0 0 2.0240 -1.5728 -3.3909 C 0 0 0 0 0 0 0.2606 -0.6552 -1.7746 C 0 0 0 0 0 0 -0.2789 -1.7600 -1.7998 O 0 0 0 0 0 0 -0.2914 0.4430 -1.2304 N 0 0 0 0 0 0 -1.5533 0.5978 -0.5989 C 0 0 0 0 0 0 -1.7049 1.6830 0.2885 C 0 0 0 0 0 0 -2.9333 1.9119 0.9393 C 0 0 0 0 0 0 -4.0393 1.0610 0.7055 C 0 0 0 0 0 0 -3.8881 -0.0166 -0.1955 C 0 0 0 0 0 0 -2.6601 -0.2473 -0.8454 C 0 0 0 0 0 0 -5.3563 1.2707 1.3745 C 0 0 0 0 0 0 -6.3431 0.5670 1.1668 O 0 0 0 0 0 0 -5.4742 2.4213 2.3681 C 0 0 0 0 0 0 4.4216 2.6387 0.9185 N 0 0 0 0 0 0 5.1160 3.6908 1.3861 C 0 0 0 0 0 0 6.0995 3.6265 2.1175 O 0 0 0 0 0 0 4.6177 5.0568 0.9353 C 0 0 0 0 0 0 5.9427 -2.1057 2.6748 C 0 0 0 0 0 0 4.0332 -2.6277 -0.4418 H 0 0 0 0 0 0 3.9750 -3.1807 1.2201 H 0 0 0 0 0 0 2.6086 -2.3277 0.5527 H 0 0 0 0 0 0 1.2917 -1.6104 -4.1982 H 0 0 0 0 0 0 3.0023 -1.3950 -3.8368 H 0 0 0 0 0 0 2.0468 -2.5565 -2.9199 H 0 0 0 0 0 0 0.3293 1.2402 -1.1807 H 0 0 0 0 0 0 -0.8756 2.3471 0.4859 H 0 0 0 0 0 0 -3.0060 2.7495 1.6168 H 0 0 0 0 0 0 -4.7206 -0.6775 -0.3952 H 0 0 0 0 0 0 -2.5932 -1.0769 -1.5340 H 0 0 0 0 0 0 -4.7570 2.2978 3.1788 H 0 0 0 0 0 0 -5.2927 3.3731 1.8701 H 0 0 0 0 0 0 -6.4761 2.4434 2.7966 H 0 0 0 0 0 0 3.6535 2.8710 0.3047 H 0 0 0 0 0 0 3.5875 5.2133 1.2545 H 0 0 0 0 0 0 5.2315 5.8463 1.3701 H 0 0 0 0 0 0 4.6704 5.1446 -0.1497 H 0 0 0 0 0 0 6.3595 -2.8279 1.9727 H 0 0 0 0 0 0 6.7595 -1.7431 3.2996 H 0 0 0 0 0 0 5.2357 -2.6253 3.3217 H 0 0 0 0 0 0 1 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 6 2 0 0 0 5 25 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 12 1 0 0 0 10 13 1 0 0 0 12 33 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 23 2 0 0 0 22 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 44 1 0 0 0 26 27 2 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03365523 > 10_S_9_13_12_11 > 0.37321 > 6.70796e-05 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC03365523-793 $$$$ ZINC03365534 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.0047 3.8915 0.8429 C 0 0 0 0 0 0 -0.6573 2.5814 1.2096 C 0 0 0 0 0 0 0.0207 1.6182 1.9161 C 0 0 0 0 0 0 -0.9453 0.1993 2.1548 S 0 0 0 0 0 0 -2.3104 0.8903 1.3029 C 0 0 0 0 0 0 -2.0060 2.1747 0.8730 C 0 0 0 0 0 0 -2.9870 2.9976 0.1408 C 0 0 0 0 0 0 -3.9753 2.5475 -0.4516 O 0 0 0 0 0 0 -2.7383 4.3235 0.1926 O 0 0 0 0 0 0 -3.5435 5.2780 -0.4998 C 0 0 1 0 0 0 -4.6027 5.0353 -0.3908 H 0 0 0 0 0 0 -3.3119 6.6464 0.1632 C 0 0 0 0 0 0 -3.1859 5.2835 -2.0010 C 0 0 0 0 0 0 -2.3959 6.1169 -2.4407 O 0 0 0 0 0 0 -3.7630 4.3264 -2.7473 N 0 0 0 0 0 0 -3.6255 4.0781 -4.1371 C 0 0 0 0 0 0 -3.8247 2.7562 -4.5840 C 0 0 0 0 0 0 -3.7233 2.4467 -5.9524 C 0 0 0 0 0 0 -3.4331 3.4586 -6.8871 C 0 0 0 0 0 0 -3.2454 4.7944 -6.4589 C 0 0 0 0 0 0 -3.3495 5.0948 -5.0815 C 0 0 0 0 0 0 -2.9574 5.8964 -7.4208 C 0 0 0 0 0 0 -2.8978 7.0821 -7.1011 O 0 0 0 0 0 0 -2.7236 5.5220 -8.8803 C 0 0 0 0 0 0 -3.4867 0.2262 1.1051 N 0 0 0 0 0 0 -3.9078 -0.9565 1.5864 C 0 0 0 0 0 0 -3.2803 -1.6750 2.3588 O 0 0 0 0 0 0 -5.2892 -1.3975 1.1231 C 0 0 0 0 0 0 1.4145 1.6638 2.4536 C 0 0 0 0 0 0 -0.1593 4.1353 -0.2086 H 0 0 0 0 0 0 1.0736 3.8794 0.9975 H 0 0 0 0 0 0 -0.4037 4.7122 1.4393 H 0 0 0 0 0 0 -2.2589 6.9296 0.1300 H 0 0 0 0 0 0 -3.8798 7.4287 -0.3416 H 0 0 0 0 0 0 -3.6197 6.6328 1.2084 H 0 0 0 0 0 0 -4.2720 3.6308 -2.2182 H 0 0 0 0 0 0 -4.0470 1.9664 -3.8807 H 0 0 0 0 0 0 -3.8695 1.4294 -6.2862 H 0 0 0 0 0 0 -3.3657 3.1897 -7.9310 H 0 0 0 0 0 0 -3.2181 6.1191 -4.7602 H 0 0 0 0 0 0 -1.9163 4.7949 -8.9615 H 0 0 0 0 0 0 -3.6302 5.1017 -9.3141 H 0 0 0 0 0 0 -2.4470 6.4070 -9.4530 H 0 0 0 0 0 0 -4.1427 0.7012 0.5011 H 0 0 0 0 0 0 -6.0462 -0.6805 1.4401 H 0 0 0 0 0 0 -5.3185 -1.4878 0.0374 H 0 0 0 0 0 0 -5.5403 -2.3684 1.5514 H 0 0 0 0 0 0 1.5609 2.5414 3.0834 H 0 0 0 0 0 0 1.6330 0.7831 3.0584 H 0 0 0 0 0 0 2.1424 1.6984 1.6430 H 0 0 0 0 0 0 1 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 6 2 0 0 0 5 25 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 12 1 0 0 0 10 13 1 0 0 0 12 33 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 39 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 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 44 1 0 0 0 26 27 2 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03365534 > 10_S_9_13_12_11 > -3.25914 > 6.20629e-05 > 1 > 10_S_9_13_12_11 > 10_S_9_13_12_11 > ZINC03365534-794 $$$$ ZINC03369182 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.7952 1.7911 -3.8136 C 0 0 0 0 0 0 2.7608 2.1546 -5.3112 C 0 0 0 0 0 0 3.5559 3.4205 -5.7308 C 0 0 0 0 0 0 3.0344 4.6828 -5.0434 C 0 0 0 0 0 0 1.8981 5.1351 -5.1852 O 0 0 0 0 0 0 4.0113 5.1873 -4.2886 N 0 0 0 0 0 0 5.1179 4.4361 -4.3475 C 0 0 0 0 0 0 6.1704 4.6396 -3.7497 O 0 0 0 0 0 0 4.8993 3.4132 -5.1785 N 0 0 0 0 0 0 3.8595 6.3543 -3.4213 C 0 0 0 0 0 0 3.3974 5.9419 -2.0233 C 0 0 0 0 0 0 3.1637 4.7703 -1.7188 O 0 0 0 0 0 0 3.2840 6.9825 -1.2060 O 0 0 0 0 0 0 2.8628 6.7597 0.1314 C 0 0 0 0 0 0 2.7927 8.0778 0.9058 C 0 0 0 0 0 0 2.9640 9.1445 0.3167 O 0 0 0 0 0 0 2.4540 7.9643 2.3358 C 0 0 0 0 0 0 2.9113 8.7349 3.3540 C 0 0 0 0 0 0 3.9350 9.8935 3.3203 C 0 0 0 0 0 0 4.1536 10.0822 4.8023 C 0 0 0 0 0 0 5.0521 10.9581 5.4407 C 0 0 0 0 0 0 5.0760 10.9805 6.8522 C 0 0 0 0 0 0 4.2132 10.1411 7.5957 C 0 0 0 0 0 0 3.3156 9.2706 6.9380 C 0 0 0 0 0 0 3.3030 9.2605 5.5288 C 0 0 0 0 0 0 2.5546 8.5252 4.6917 N 0 0 0 0 0 0 1.5111 7.6144 5.1510 C 0 0 0 0 0 0 5.2672 9.5171 2.6411 C 0 0 0 0 0 0 3.3298 11.1937 2.7572 C 0 0 0 0 0 0 3.5769 3.5647 -7.2766 C 0 0 0 0 0 0 4.4831 4.6737 -7.8471 C 0 0 0 0 0 0 2.2172 0.8861 -3.6258 H 0 0 0 0 0 0 3.8103 1.6059 -3.4618 H 0 0 0 0 0 0 2.3652 2.5799 -3.1954 H 0 0 0 0 0 0 1.7196 2.2736 -5.6169 H 0 0 0 0 0 0 3.1322 1.2967 -5.8726 H 0 0 0 0 0 0 5.5873 2.7048 -5.3722 H 0 0 0 0 0 0 4.8084 6.8857 -3.3417 H 0 0 0 0 0 0 3.1339 7.0478 -3.8475 H 0 0 0 0 0 0 1.8788 6.2890 0.1388 H 0 0 0 0 0 0 3.5593 6.0876 0.6346 H 0 0 0 0 0 0 1.7791 7.1557 2.5639 H 0 0 0 0 0 0 5.7029 11.5988 4.8646 H 0 0 0 0 0 0 5.7566 11.6438 7.3664 H 0 0 0 0 0 0 4.2410 10.1655 8.6751 H 0 0 0 0 0 0 2.6659 8.6299 7.5133 H 0 0 0 0 0 0 1.9076 6.6040 5.2537 H 0 0 0 0 0 0 1.1029 7.9222 6.1133 H 0 0 0 0 0 0 0.6756 7.5912 4.4515 H 0 0 0 0 0 0 5.1711 9.4040 1.5635 H 0 0 0 0 0 0 6.0219 10.2863 2.8031 H 0 0 0 0 0 0 5.6611 8.5827 3.0417 H 0 0 0 0 0 0 2.3832 11.4279 3.2453 H 0 0 0 0 0 0 3.9979 12.0399 2.9166 H 0 0 0 0 0 0 3.1396 11.1425 1.6884 H 0 0 0 0 0 0 3.8866 2.6177 -7.7200 H 0 0 0 0 0 0 2.5572 3.7304 -7.6297 H 0 0 0 0 0 0 4.4230 4.6932 -8.9357 H 0 0 0 0 0 0 4.1891 5.6615 -7.4911 H 0 0 0 0 0 0 5.5297 4.5179 -7.5845 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 9 1 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 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 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 14 15 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 2 0 0 0 17 42 1 0 0 0 18 26 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 29 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 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 31 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC03369182 > -14.1589 > 9.78707e-05 > 1 > ZINC03369182-795 $$$$ ZINC03369187 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.5247 3.4739 -0.1438 C 0 0 0 0 0 0 -3.3775 3.0581 1.3335 C 0 0 0 0 0 0 -2.3277 1.9548 1.6363 C 0 0 0 0 0 0 -0.9144 2.3833 1.2404 C 0 0 0 0 0 0 -0.3123 3.3391 1.7290 O 0 0 0 0 0 0 -0.4717 1.5564 0.2930 N 0 0 0 0 0 0 -1.3934 0.6393 -0.0302 C 0 0 0 0 0 0 -1.2870 -0.2265 -0.8938 O 0 0 0 0 0 0 -2.4713 0.8238 0.7362 N 0 0 0 0 0 0 0.8116 1.7073 -0.3926 C 0 0 0 0 0 0 0.6348 2.4428 -1.7207 C 0 0 0 0 0 0 -0.4474 2.9159 -2.0772 O 0 0 0 0 0 0 1.7618 2.4643 -2.4507 O 0 0 0 0 0 0 1.7923 3.0460 -3.7585 C 0 0 1 0 0 0 1.1778 3.9484 -3.7909 H 0 0 0 0 0 0 3.2451 3.4668 -4.0393 C 0 0 0 0 0 0 1.2425 2.0531 -4.8095 C 0 0 0 0 0 0 1.9777 1.6278 -5.7005 O 0 0 0 0 0 0 -0.0522 1.7160 -4.6802 N 0 0 0 0 0 0 -0.8140 0.7769 -5.4203 C 0 0 0 0 0 0 -1.9094 0.1732 -4.7680 C 0 0 0 0 0 0 -2.7228 -0.7526 -5.4488 C 0 0 0 0 0 0 -2.4529 -1.0777 -6.7932 C 0 0 0 0 0 0 -1.3678 -0.4671 -7.4537 C 0 0 0 0 0 0 -0.5525 0.4579 -6.7734 C 0 0 0 0 0 0 -3.3274 -2.0732 -7.5268 C 0 0 0 0 0 0 -2.4094 1.5138 3.1226 C 0 0 0 0 0 0 -1.5515 0.2968 3.5217 C 0 0 0 0 0 0 -2.5965 3.8824 -0.5449 H 0 0 0 0 0 0 -3.8234 2.6371 -0.7755 H 0 0 0 0 0 0 -4.2866 4.2465 -0.2495 H 0 0 0 0 0 0 -4.3548 2.7290 1.6881 H 0 0 0 0 0 0 -3.1383 3.9452 1.9231 H 0 0 0 0 0 0 -3.3028 0.2610 0.6639 H 0 0 0 0 0 0 1.2444 0.7247 -0.5825 H 0 0 0 0 0 0 1.5155 2.2585 0.2318 H 0 0 0 0 0 0 3.3384 3.9229 -5.0255 H 0 0 0 0 0 0 3.5921 4.1920 -3.3038 H 0 0 0 0 0 0 3.9177 2.6087 -4.0069 H 0 0 0 0 0 0 -0.5013 2.1018 -3.8577 H 0 0 0 0 0 0 -2.1263 0.4041 -3.7344 H 0 0 0 0 0 0 -3.5522 -1.2127 -4.9318 H 0 0 0 0 0 0 -1.1536 -0.7030 -8.4859 H 0 0 0 0 0 0 0.2664 0.9170 -7.3073 H 0 0 0 0 0 0 -3.7436 -2.8084 -6.8375 H 0 0 0 0 0 0 -4.1518 -1.5578 -8.0200 H 0 0 0 0 0 0 -2.7548 -2.6097 -8.2839 H 0 0 0 0 0 0 -2.1347 2.3586 3.7574 H 0 0 0 0 0 0 -3.4468 1.2891 3.3727 H 0 0 0 0 0 0 -1.8339 -0.5985 2.9672 H 0 0 0 0 0 0 -0.4890 0.4764 3.3550 H 0 0 0 0 0 0 -1.6772 0.0727 4.5814 H 0 0 0 0 0 0 1 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 27 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 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 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 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 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03369187 > 14_S_13_17_16_15 > -39.3947 > 9.5688e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03369187-796 $$$$ ZINC03369242 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.4077 4.6528 2.8131 C 0 0 0 0 0 0 0.6314 5.2679 1.4176 C 0 0 0 0 0 0 0.3023 4.3579 0.2033 C 0 0 0 0 0 0 -1.1677 3.9379 0.1794 C 0 0 0 0 0 0 -2.1147 4.7172 0.0725 O 0 0 0 0 0 0 -1.2298 2.6101 0.2875 N 0 0 0 0 0 0 -0.0115 2.0672 0.4017 C 0 0 0 0 0 0 0.2453 0.8737 0.5297 O 0 0 0 0 0 0 0.9004 3.0418 0.3461 N 0 0 0 0 0 0 -2.4761 1.8515 0.3794 C 0 0 0 0 0 0 -2.9180 1.6983 1.8354 C 0 0 0 0 0 0 -2.2834 2.1799 2.7759 O 0 0 0 0 0 0 -4.0477 0.9958 1.9465 O 0 0 0 0 0 0 -4.5871 0.7669 3.2385 C 0 0 0 0 0 0 -5.8742 -0.0463 3.2079 C 0 0 0 0 0 0 -6.4285 -0.4938 2.0621 C 0 0 0 0 0 0 -7.6784 -1.2832 2.0355 C 0 0 0 0 0 0 -8.1723 -1.6846 0.9850 O 0 0 0 0 0 0 -8.2535 -1.5413 3.2475 O 0 0 0 0 0 0 -7.7225 -1.1044 4.4411 C 0 0 0 0 0 0 -6.5317 -0.3504 4.4896 C 0 0 0 0 0 0 -6.0304 0.0727 5.7406 C 0 0 0 0 0 0 -6.6995 -0.2453 6.9440 C 0 0 0 0 0 0 -7.8975 -1.0046 6.8859 C 0 0 0 0 0 0 -8.3950 -1.4253 5.6346 C 0 0 0 0 0 0 -8.6729 -1.3856 8.1360 C 0 0 0 0 0 0 -6.1034 0.2436 8.2659 C 0 0 0 0 0 0 -4.7157 -0.3672 8.5152 C 0 0 0 0 0 0 -6.0666 1.7783 8.3309 C 0 0 0 0 0 0 0.7358 5.0391 -1.1229 C 0 0 0 0 0 0 0.6387 4.1772 -2.3974 C 0 0 0 0 0 0 -0.6362 4.3813 2.9736 H 0 0 0 0 0 0 1.0135 3.7597 2.9676 H 0 0 0 0 0 0 0.6767 5.3653 3.5932 H 0 0 0 0 0 0 1.6727 5.5852 1.3546 H 0 0 0 0 0 0 0.0429 6.1843 1.3424 H 0 0 0 0 0 0 1.8899 2.8752 0.4240 H 0 0 0 0 0 0 -3.2634 2.3545 -0.1828 H 0 0 0 0 0 0 -2.3429 0.8626 -0.0600 H 0 0 0 0 0 0 -3.8508 0.2387 3.8466 H 0 0 0 0 0 0 -4.7875 1.7259 3.7191 H 0 0 0 0 0 0 -5.9730 -0.2891 1.1051 H 0 0 0 0 0 0 -5.1207 0.6502 5.7951 H 0 0 0 0 0 0 -9.3058 -2.0037 5.5784 H 0 0 0 0 0 0 -8.9981 -0.4933 8.6717 H 0 0 0 0 0 0 -9.5630 -1.9669 7.8935 H 0 0 0 0 0 0 -8.0552 -1.9906 8.8003 H 0 0 0 0 0 0 -6.7297 -0.0796 9.0948 H 0 0 0 0 0 0 -3.9932 -0.0641 7.7574 H 0 0 0 0 0 0 -4.3213 -0.0621 9.4848 H 0 0 0 0 0 0 -4.7645 -1.4566 8.5095 H 0 0 0 0 0 0 -5.4219 2.2050 7.5626 H 0 0 0 0 0 0 -7.0646 2.1965 8.1958 H 0 0 0 0 0 0 -5.6960 2.1211 9.2973 H 0 0 0 0 0 0 0.1411 5.9434 -1.2663 H 0 0 0 0 0 0 1.7666 5.3824 -1.0283 H 0 0 0 0 0 0 1.2728 3.2922 -2.3382 H 0 0 0 0 0 0 -0.3832 3.8484 -2.5884 H 0 0 0 0 0 0 0.9613 4.7474 -3.2690 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 9 1 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 10 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 37 1 0 0 0 10 11 1 0 0 0 10 38 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 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 21 1 0 0 0 15 16 2 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 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 43 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 44 1 0 0 0 26 45 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 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC03369242 > -34.7899 > 4.38242e-05 > 1 > ZINC03369242-797 $$$$ ZINC03369275 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.1318 11.8254 -1.8995 C 0 0 0 0 0 0 -1.6923 12.2452 -0.5264 C 0 0 0 0 0 0 -2.4692 11.1568 0.2625 C 0 0 0 0 0 0 -1.5949 9.9448 0.5860 C 0 0 0 0 0 0 -0.5887 9.9769 1.2946 O 0 0 0 0 0 0 -2.1155 8.8750 -0.0163 N 0 0 0 0 0 0 -3.2117 9.1886 -0.7177 C 0 0 0 0 0 0 -3.8967 8.4149 -1.3801 O 0 0 0 0 0 0 -3.4554 10.4941 -0.5736 N 0 0 0 0 0 0 -1.5040 7.5474 -0.0029 C 0 0 0 0 0 0 -0.5379 7.3783 -1.1765 C 0 0 0 0 0 0 -0.3335 8.2698 -2.0007 O 0 0 0 0 0 0 0.0344 6.1725 -1.1852 O 0 0 0 0 0 0 0.9660 5.8525 -2.2183 C 0 0 0 0 0 0 1.5067 4.4320 -2.0263 C 0 0 0 0 0 0 2.4108 4.0329 -2.7567 O 0 0 0 0 0 0 0.9428 3.7100 -1.0416 N 0 0 0 0 0 0 1.2202 2.3912 -0.5865 C 0 0 0 0 0 0 1.8710 1.4322 -1.3979 C 0 0 0 0 0 0 2.0959 0.1304 -0.9205 C 0 0 0 0 0 0 1.6627 -0.2312 0.3655 C 0 0 0 0 0 0 1.0013 0.7052 1.1860 C 0 0 0 0 0 0 0.7805 2.0266 0.7143 C 0 0 0 0 0 0 0.0742 3.0615 1.5868 C 0 0 0 0 0 0 0.5399 0.2575 2.5627 C 0 0 0 0 0 0 -3.1184 11.7641 1.5355 C 0 0 0 0 0 0 -4.0730 10.8436 2.3215 C 0 0 0 0 0 0 -0.6168 12.6606 -2.3746 H 0 0 0 0 0 0 -0.4099 11.0129 -1.8116 H 0 0 0 0 0 0 -1.9191 11.5014 -2.5806 H 0 0 0 0 0 0 -2.3418 13.1077 -0.6797 H 0 0 0 0 0 0 -0.8676 12.6082 0.0900 H 0 0 0 0 0 0 -4.2229 10.9643 -1.0240 H 0 0 0 0 0 0 -2.2783 6.7821 -0.0627 H 0 0 0 0 0 0 -0.9639 7.3944 0.9318 H 0 0 0 0 0 0 1.8042 6.5518 -2.2084 H 0 0 0 0 0 0 0.4894 5.9171 -3.1982 H 0 0 0 0 0 0 0.2593 4.2263 -0.5104 H 0 0 0 0 0 0 2.2003 1.6685 -2.3984 H 0 0 0 0 0 0 2.5965 -0.5929 -1.5471 H 0 0 0 0 0 0 1.8394 -1.2381 0.7155 H 0 0 0 0 0 0 0.6161 4.0076 1.5770 H 0 0 0 0 0 0 -0.9356 3.2363 1.2152 H 0 0 0 0 0 0 -0.0020 2.7658 2.6311 H 0 0 0 0 0 0 1.0860 0.7916 3.3405 H 0 0 0 0 0 0 -0.5271 0.4419 2.6899 H 0 0 0 0 0 0 0.7086 -0.8092 2.7126 H 0 0 0 0 0 0 -2.3278 12.1038 2.2075 H 0 0 0 0 0 0 -3.6708 12.6634 1.2607 H 0 0 0 0 0 0 -4.4704 11.3625 3.1942 H 0 0 0 0 0 0 -4.9247 10.5310 1.7168 H 0 0 0 0 0 0 -3.5676 9.9474 2.6825 H 0 0 0 0 0 0 1 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 26 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 12 2 0 0 0 11 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 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 25 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 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03369275 > -38.7685 > 0.000119729 > 1 > ZINC03369275-798 $$$$ ZINC03369279 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 8.6856 0.5263 2.1411 C 0 0 0 0 0 0 9.3231 1.5656 1.1981 C 0 0 0 0 0 0 8.5909 1.8146 -0.1482 C 0 0 0 0 0 0 7.1695 2.3394 0.0568 C 0 0 0 0 0 0 6.8901 3.4087 0.5992 O 0 0 0 0 0 0 6.3137 1.4538 -0.4548 N 0 0 0 0 0 0 6.9495 0.3917 -0.9646 C 0 0 0 0 0 0 6.4256 -0.5847 -1.4927 O 0 0 0 0 0 0 8.2655 0.5666 -0.8171 N 0 0 0 0 0 0 4.8594 1.5751 -0.3711 C 0 0 0 0 0 0 4.3283 0.9191 0.9044 C 0 0 0 0 0 0 5.0665 0.3779 1.7280 O 0 0 0 0 0 0 2.9997 1.0111 1.0013 O 0 0 0 0 0 0 2.3461 0.4458 2.1372 C 0 0 0 0 0 0 0.8325 0.6666 2.0493 C 0 0 0 0 0 0 0.1101 0.1846 2.9185 O 0 0 0 0 0 0 0.3933 1.3826 0.9982 N 0 0 0 0 0 0 -0.9253 1.7600 0.6244 C 0 0 0 0 0 0 -2.0507 1.6495 1.4741 C 0 0 0 0 0 0 -3.3200 2.0600 1.0265 C 0 0 0 0 0 0 -3.4878 2.5902 -0.2688 C 0 0 0 0 0 0 -2.3666 2.7115 -1.1223 C 0 0 0 0 0 0 -1.0961 2.2985 -0.6685 C 0 0 0 0 0 0 -2.5102 3.2804 -2.5228 C 0 0 0 0 0 0 -4.8700 3.0232 -0.7231 C 0 0 0 0 0 0 9.4310 2.7476 -1.0620 C 0 0 0 0 0 0 8.9165 2.9372 -2.5027 C 0 0 0 0 0 0 7.6819 0.8207 2.4496 H 0 0 0 0 0 0 8.6183 -0.4585 1.6783 H 0 0 0 0 0 0 9.2798 0.4173 3.0486 H 0 0 0 0 0 0 10.3469 1.2495 0.9951 H 0 0 0 0 0 0 9.4119 2.5130 1.7332 H 0 0 0 0 0 0 8.9480 -0.1117 -1.1123 H 0 0 0 0 0 0 4.3974 1.1009 -1.2374 H 0 0 0 0 0 0 4.5712 2.6266 -0.3810 H 0 0 0 0 0 0 2.7135 0.9030 3.0579 H 0 0 0 0 0 0 2.5418 -0.6265 2.1968 H 0 0 0 0 0 0 1.1325 1.6572 0.3694 H 0 0 0 0 0 0 -1.9698 1.2590 2.4768 H 0 0 0 0 0 0 -4.1658 1.9643 1.6917 H 0 0 0 0 0 0 -0.2447 2.3939 -1.3262 H 0 0 0 0 0 0 -3.1969 2.6727 -3.1124 H 0 0 0 0 0 0 -2.8951 4.2995 -2.4829 H 0 0 0 0 0 0 -1.5537 3.3049 -3.0453 H 0 0 0 0 0 0 -5.1775 2.4577 -1.6028 H 0 0 0 0 0 0 -5.6148 2.8589 0.0560 H 0 0 0 0 0 0 -4.8755 4.0846 -0.9715 H 0 0 0 0 0 0 9.5115 3.7275 -0.5875 H 0 0 0 0 0 0 10.4519 2.3683 -1.1180 H 0 0 0 0 0 0 8.8845 1.9945 -3.0496 H 0 0 0 0 0 0 7.9176 3.3739 -2.5232 H 0 0 0 0 0 0 9.5727 3.6091 -3.0566 H 0 0 0 0 0 0 1 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 26 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 12 2 0 0 0 11 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 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 42 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 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03369279 > -37.7925 > 8.74977e-05 > 1 > ZINC03369279-799 $$$$ ZINC03369282 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 1.2701 7.7722 1.3921 C 0 0 0 0 0 0 1.5431 8.2108 -0.0601 C 0 0 0 0 0 0 2.2708 7.1805 -0.9654 C 0 0 0 0 0 0 1.4715 5.8868 -1.1247 C 0 0 0 0 0 0 0.3591 5.8116 -1.6466 O 0 0 0 0 0 0 2.1866 4.8825 -0.6164 N 0 0 0 0 0 0 3.3529 5.3107 -0.1178 C 0 0 0 0 0 0 4.2116 4.6180 0.4204 O 0 0 0 0 0 0 3.4443 6.6294 -0.3096 N 0 0 0 0 0 0 1.7101 3.5042 -0.5164 C 0 0 0 0 0 0 0.9790 3.2729 0.8069 C 0 0 0 0 0 0 0.8301 4.1617 1.6459 O 0 0 0 0 0 0 0.5373 2.0181 0.9247 O 0 0 0 0 0 0 -0.1671 1.6389 2.1066 C 0 0 0 0 0 0 -0.5854 0.1669 2.0316 C 0 0 0 0 0 0 -1.1447 -0.3425 2.9998 O 0 0 0 0 0 0 -0.2965 -0.4791 0.8871 N 0 0 0 0 0 0 -0.5407 -1.8252 0.5011 C 0 0 0 0 0 0 0.1088 -2.2868 -0.6634 C 0 0 0 0 0 0 -0.0889 -3.6035 -1.1209 C 0 0 0 0 0 0 -0.9456 -4.4803 -0.4230 C 0 0 0 0 0 0 -1.6031 -4.0203 0.7365 C 0 0 0 0 0 0 -1.4065 -2.7036 1.1957 C 0 0 0 0 0 0 -1.1642 -5.9061 -0.9104 C 0 0 0 0 0 0 -1.8201 -5.9315 -2.2990 C 0 0 0 0 0 0 0.1403 -6.7162 -0.8826 C 0 0 0 0 0 0 2.6308 7.8161 -2.3356 C 0 0 0 0 0 0 3.5176 6.9694 -3.2699 C 0 0 0 0 0 0 0.7687 8.5673 1.9444 H 0 0 0 0 0 0 0.6234 6.8953 1.4361 H 0 0 0 0 0 0 2.1900 7.5370 1.9278 H 0 0 0 0 0 0 2.1254 9.1322 -0.0275 H 0 0 0 0 0 0 0.5940 8.4829 -0.5259 H 0 0 0 0 0 0 4.2304 7.1777 -0.0022 H 0 0 0 0 0 0 2.5520 2.8149 -0.5863 H 0 0 0 0 0 0 1.0353 3.2816 -1.3434 H 0 0 0 0 0 0 -1.0622 2.2509 2.2327 H 0 0 0 0 0 0 0.4607 1.7812 2.9883 H 0 0 0 0 0 0 0.2042 0.0936 0.2248 H 0 0 0 0 0 0 0.7704 -1.6371 -1.2170 H 0 0 0 0 0 0 0.4212 -3.9385 -2.0120 H 0 0 0 0 0 0 -2.2666 -4.6735 1.2841 H 0 0 0 0 0 0 -1.9387 -2.3930 2.0817 H 0 0 0 0 0 0 -1.8567 -6.3900 -0.2197 H 0 0 0 0 0 0 -2.7673 -5.3910 -2.2912 H 0 0 0 0 0 0 -1.1833 -5.4730 -3.0556 H 0 0 0 0 0 0 -2.0277 -6.9534 -2.6168 H 0 0 0 0 0 0 0.5699 -6.7265 0.1198 H 0 0 0 0 0 0 -0.0337 -7.7517 -1.1759 H 0 0 0 0 0 0 0.8882 -6.3024 -1.5591 H 0 0 0 0 0 0 1.7078 8.0670 -2.8620 H 0 0 0 0 0 0 3.1354 8.7680 -2.1665 H 0 0 0 0 0 0 3.7079 7.5028 -4.2017 H 0 0 0 0 0 0 4.4864 6.7495 -2.8207 H 0 0 0 0 0 0 3.0439 6.0229 -3.5321 H 0 0 0 0 0 0 1 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 27 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 12 2 0 0 0 11 13 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 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 24 25 1 0 0 0 24 26 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC03369282 > -39.2321 > 7.37448e-05 > 1 > ZINC03369282-800 $$$$ ZINC03369292 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.4603 2.1704 -1.2252 C 0 0 0 0 0 0 -1.1988 1.7203 0.2256 C 0 0 0 0 0 0 -0.1231 2.5184 1.0109 C 0 0 0 0 0 0 1.2544 2.4307 0.3532 C 0 0 0 0 0 0 1.8936 1.3888 0.2064 O 0 0 0 0 0 0 1.6276 3.6579 -0.0117 N 0 0 0 0 0 0 0.6927 4.5675 0.2892 C 0 0 0 0 0 0 0.7518 5.7732 0.0666 O 0 0 0 0 0 0 -0.3288 3.9514 0.8904 N 0 0 0 0 0 0 2.8548 3.9577 -0.7471 C 0 0 0 0 0 0 2.6172 3.8956 -2.2566 C 0 0 0 0 0 0 1.5213 3.6175 -2.7448 O 0 0 0 0 0 0 3.7226 4.1736 -2.9491 O 0 0 0 0 0 0 3.6752 4.1603 -4.3749 C 0 0 0 0 0 0 5.0506 4.5015 -4.9581 C 0 0 0 0 0 0 5.1870 4.5414 -6.1789 O 0 0 0 0 0 0 6.0313 4.7372 -4.0708 N 0 0 0 0 0 0 7.3987 5.0721 -4.2487 C 0 0 0 0 0 0 8.0208 5.2450 -5.5084 C 0 0 0 0 0 0 9.3875 5.5771 -5.5864 C 0 0 0 0 0 0 10.1350 5.7413 -4.4051 C 0 0 0 0 0 0 9.5209 5.5711 -3.1504 C 0 0 0 0 0 0 8.1474 5.2347 -3.0611 C 0 0 0 0 0 0 7.4753 5.0517 -1.8675 O 0 0 0 0 0 0 8.2029 5.2039 -0.6574 C 0 0 0 0 0 0 10.0454 5.7629 -6.9384 C 0 0 0 0 0 0 -0.0892 2.0716 2.4976 C 0 0 0 0 0 0 0.8028 2.9030 3.4408 C 0 0 0 0 0 0 -2.2369 1.5570 -1.6825 H 0 0 0 0 0 0 -0.5693 2.0739 -1.8465 H 0 0 0 0 0 0 -1.7942 3.2069 -1.2777 H 0 0 0 0 0 0 -2.1446 1.7675 0.7662 H 0 0 0 0 0 0 -0.9206 0.6647 0.2177 H 0 0 0 0 0 0 -1.1594 4.4315 1.1949 H 0 0 0 0 0 0 3.2134 4.9527 -0.4818 H 0 0 0 0 0 0 3.6361 3.2465 -0.4775 H 0 0 0 0 0 0 3.3740 3.1763 -4.7391 H 0 0 0 0 0 0 2.9482 4.8880 -4.7404 H 0 0 0 0 0 0 5.7481 4.6599 -3.1037 H 0 0 0 0 0 0 7.4691 5.1288 -6.4283 H 0 0 0 0 0 0 11.1831 5.9993 -4.4553 H 0 0 0 0 0 0 10.1292 5.7058 -2.2699 H 0 0 0 0 0 0 9.0198 4.4841 -0.5899 H 0 0 0 0 0 0 8.6008 6.2145 -0.5557 H 0 0 0 0 0 0 7.5374 5.0260 0.1872 H 0 0 0 0 0 0 9.6181 5.0799 -7.6735 H 0 0 0 0 0 0 9.8964 6.7835 -7.2918 H 0 0 0 0 0 0 11.1171 5.5700 -6.8843 H 0 0 0 0 0 0 -1.1035 2.0843 2.8979 H 0 0 0 0 0 0 0.2283 1.0281 2.5455 H 0 0 0 0 0 0 0.7586 2.5063 4.4555 H 0 0 0 0 0 0 1.8486 2.8833 3.1329 H 0 0 0 0 0 0 0.4838 3.9446 3.4875 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 32 1 0 0 0 2 33 1 0 0 0 3 9 1 0 0 0 3 4 1 0 0 0 3 27 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 12 2 0 0 0 11 13 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 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 26 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 1 0 0 0 25 43 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 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 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC03369292 > -40.9215 > 6.94102e-05 > 1 > ZINC03369292-801 $$$$ ZINC03369295 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -1.0590 -8.6414 1.1639 C 0 0 0 0 0 0 -1.9918 -9.0917 0.0224 C 0 0 0 0 0 0 -3.1570 -8.1298 -0.3350 C 0 0 0 0 0 0 -2.6543 -6.7626 -0.7999 C 0 0 0 0 0 0 -1.9672 -6.5741 -1.8040 O 0 0 0 0 0 0 -3.0931 -5.8377 0.0547 N 0 0 0 0 0 0 -3.8091 -6.3824 1.0460 C 0 0 0 0 0 0 -4.3309 -5.7817 1.9806 O 0 0 0 0 0 0 -3.8784 -7.7021 0.8514 N 0 0 0 0 0 0 -2.7446 -4.4201 -0.0201 C 0 0 0 0 0 0 -1.4655 -4.1292 0.7662 C 0 0 0 0 0 0 -0.8365 -5.0071 1.3575 O 0 0 0 0 0 0 -1.1331 -2.8373 0.7233 O 0 0 0 0 0 0 0.0362 -2.3977 1.4125 C 0 0 0 0 0 0 0.2140 -0.8875 1.2373 C 0 0 0 0 0 0 1.0068 -0.2830 1.9563 O 0 0 0 0 0 0 -0.5132 -0.3044 0.2707 N 0 0 0 0 0 0 -0.6281 1.0846 0.0165 C 0 0 0 0 0 0 -1.8963 1.6946 0.1830 C 0 0 0 0 0 0 -2.0564 3.0677 -0.0935 C 0 0 0 0 0 0 -0.9662 3.8322 -0.5444 C 0 0 0 0 0 0 0.2880 3.2250 -0.7325 C 0 0 0 0 0 0 0.4657 1.8515 -0.4669 C 0 0 0 0 0 0 1.8308 1.2353 -0.7249 C 0 0 0 0 0 0 -3.0905 0.8948 0.6763 C 0 0 0 0 0 0 -4.1073 -8.7856 -1.3731 C 0 0 0 0 0 0 -5.4091 -8.0217 -1.6863 C 0 0 0 0 0 0 -0.2856 -9.3884 1.3437 H 0 0 0 0 0 0 -0.5512 -7.7058 0.9273 H 0 0 0 0 0 0 -1.5981 -8.5021 2.1012 H 0 0 0 0 0 0 -2.4019 -10.0659 0.2902 H 0 0 0 0 0 0 -1.3895 -9.2655 -0.8713 H 0 0 0 0 0 0 -4.3548 -8.3274 1.4800 H 0 0 0 0 0 0 -3.5583 -3.8164 0.3827 H 0 0 0 0 0 0 -2.6021 -4.1251 -1.0600 H 0 0 0 0 0 0 0.9236 -2.9026 1.0266 H 0 0 0 0 0 0 -0.0397 -2.6231 2.4780 H 0 0 0 0 0 0 -1.1928 -0.9084 -0.1646 H 0 0 0 0 0 0 -3.0160 3.5451 0.0422 H 0 0 0 0 0 0 -1.0926 4.8851 -0.7512 H 0 0 0 0 0 0 1.1156 3.8211 -1.0885 H 0 0 0 0 0 0 1.7392 0.2415 -1.1625 H 0 0 0 0 0 0 2.4142 1.8453 -1.4143 H 0 0 0 0 0 0 2.3893 1.1546 0.2078 H 0 0 0 0 0 0 -2.8668 0.4340 1.6391 H 0 0 0 0 0 0 -3.9682 1.5282 0.8068 H 0 0 0 0 0 0 -3.3453 0.1096 -0.0353 H 0 0 0 0 0 0 -3.5597 -8.9403 -2.3049 H 0 0 0 0 0 0 -4.3793 -9.7838 -1.0281 H 0 0 0 0 0 0 -6.0005 -8.5630 -2.4253 H 0 0 0 0 0 0 -6.0325 -7.9016 -0.7998 H 0 0 0 0 0 0 -5.2103 -7.0312 -2.0964 H 0 0 0 0 0 0 1 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 26 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 12 2 0 0 0 11 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 25 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 42 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 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03369295 > -39.1776 > 0.000101278 > 1 > ZINC03369295-802 $$$$ ZINC03369342 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.8796 -6.3214 1.3259 C 0 0 0 0 0 0 -1.3407 -6.7884 -0.0687 C 0 0 0 0 0 0 -2.2341 -5.7998 -0.8656 C 0 0 0 0 0 0 -1.5211 -4.4767 -1.1469 C 0 0 0 0 0 0 -0.5000 -4.3628 -1.8251 O 0 0 0 0 0 0 -2.1967 -3.4962 -0.5465 N 0 0 0 0 0 0 -3.2599 -3.9653 0.1182 C 0 0 0 0 0 0 -4.0602 -3.3017 0.7707 O 0 0 0 0 0 0 -3.3227 -5.2889 -0.0504 N 0 0 0 0 0 0 -1.7687 -2.0987 -0.5246 C 0 0 0 0 0 0 -0.8674 -1.8214 0.6796 C 0 0 0 0 0 0 -0.5636 -2.6930 1.4945 O 0 0 0 0 0 0 -0.4676 -0.5482 0.7257 O 0 0 0 0 0 0 0.3809 -0.1257 1.7926 C 0 0 0 0 0 0 0.7183 1.3622 1.6518 C 0 0 0 0 0 0 1.4847 1.8772 2.4627 O 0 0 0 0 0 0 0.1451 2.0100 0.6212 N 0 0 0 0 0 0 0.2504 3.3673 0.2124 C 0 0 0 0 0 0 0.7836 4.3977 1.0240 C 0 0 0 0 0 0 0.8392 5.7240 0.5488 C 0 0 0 0 0 0 0.3546 6.0312 -0.7377 C 0 0 0 0 0 0 -0.1839 5.0147 -1.5506 C 0 0 0 0 0 0 -0.2378 3.6899 -1.0720 C 0 0 0 0 0 0 -0.7096 5.3465 -2.9322 C 0 0 0 0 0 0 1.4122 6.8177 1.4266 C 0 0 0 0 0 0 -2.7609 -6.4662 -2.1653 C 0 0 0 0 0 0 -3.8081 -5.6678 -2.9668 C 0 0 0 0 0 0 -0.2707 -5.4184 1.2704 H 0 0 0 0 0 0 -1.7216 -6.1172 1.9876 H 0 0 0 0 0 0 -0.2707 -7.0885 1.8048 H 0 0 0 0 0 0 -1.8730 -7.7323 0.0536 H 0 0 0 0 0 0 -0.4582 -7.0275 -0.6652 H 0 0 0 0 0 0 -4.0325 -5.8649 0.3709 H 0 0 0 0 0 0 -2.6400 -1.4448 -0.4786 H 0 0 0 0 0 0 -1.2279 -1.8593 -1.4407 H 0 0 0 0 0 0 1.3106 -0.6978 1.7919 H 0 0 0 0 0 0 -0.1071 -0.2845 2.7561 H 0 0 0 0 0 0 -0.4152 1.4085 0.0369 H 0 0 0 0 0 0 1.1490 4.1948 2.0191 H 0 0 0 0 0 0 0.3935 7.0490 -1.0995 H 0 0 0 0 0 0 -0.6553 2.9186 -1.7025 H 0 0 0 0 0 0 -1.7727 5.5830 -2.8832 H 0 0 0 0 0 0 -0.1858 6.2056 -3.3524 H 0 0 0 0 0 0 -0.5742 4.5060 -3.6133 H 0 0 0 0 0 0 1.8288 7.6255 0.8244 H 0 0 0 0 0 0 0.6338 7.2316 2.0678 H 0 0 0 0 0 0 2.2086 6.4274 2.0613 H 0 0 0 0 0 0 -1.9138 -6.6858 -2.8181 H 0 0 0 0 0 0 -3.1954 -7.4357 -1.9190 H 0 0 0 0 0 0 -4.7103 -5.4819 -2.3834 H 0 0 0 0 0 0 -3.4173 -4.7061 -3.3005 H 0 0 0 0 0 0 -4.1083 -6.2198 -3.8579 H 0 0 0 0 0 0 1 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 26 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 12 2 0 0 0 11 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 25 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 24 42 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 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03369342 > -35.1807 > 0.000105771 > 1 > ZINC03369342-803 $$$$ ZINC03369357 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.9960 1.3847 -0.6768 C 0 0 0 0 0 0 0.1643 1.8830 0.1912 C 0 0 0 0 0 0 -0.2737 2.1652 1.6151 C 0 0 0 0 0 0 -0.7489 3.4425 1.9718 C 0 0 0 0 0 0 -1.1600 3.7009 3.2935 C 0 0 0 0 0 0 -1.1088 2.6871 4.2741 C 0 0 0 0 0 0 -0.6253 1.4065 3.9116 C 0 0 0 0 0 0 -0.2144 1.1492 2.5895 C 0 0 0 0 0 0 -1.5314 3.0354 5.5859 N 0 0 0 0 0 0 -1.7949 2.2598 6.6534 C 0 0 0 0 0 0 -1.7112 1.0340 6.6648 O 0 0 0 0 0 0 -2.2392 2.9843 7.9283 C 0 0 0 0 0 0 -2.3341 4.3893 7.6964 O 0 0 0 0 0 0 -2.7101 5.1884 8.6981 C 0 0 0 0 0 0 -2.9920 4.8170 9.8377 O 0 0 0 0 0 0 -2.7578 6.6577 8.2758 C 0 0 0 0 0 0 -3.1620 7.5097 9.3928 N 0 0 0 0 0 0 -4.4275 7.8148 9.6819 C 0 0 0 0 0 0 -5.4285 7.5051 9.0356 O 0 0 0 0 0 0 -4.4454 8.6407 10.9686 C 0 0 0 0 0 0 -3.0163 8.6645 11.2293 N 0 0 0 0 0 0 -2.3158 7.9960 10.3090 C 0 0 0 0 0 0 -1.0952 7.8668 10.3125 O 0 0 0 0 0 0 -5.2210 7.9295 12.1102 C 0 0 0 0 0 0 -4.6696 6.5635 12.5637 C 0 0 0 0 0 0 -5.0052 10.0703 10.7365 C 0 0 0 0 0 0 -4.2158 10.9629 9.7585 C 0 0 0 0 0 0 -0.6640 1.1859 -1.6959 H 0 0 0 0 0 0 -1.4170 0.4618 -0.2767 H 0 0 0 0 0 0 -1.7968 2.1232 -0.7242 H 0 0 0 0 0 0 0.9660 1.1432 0.2009 H 0 0 0 0 0 0 0.5910 2.7889 -0.2412 H 0 0 0 0 0 0 -0.8018 4.2279 1.2320 H 0 0 0 0 0 0 -1.5209 4.6879 3.5429 H 0 0 0 0 0 0 -0.5538 0.6026 4.6282 H 0 0 0 0 0 0 0.1467 0.1650 2.3287 H 0 0 0 0 0 0 -1.6990 4.0151 5.7578 H 0 0 0 0 0 0 -3.2043 2.5821 8.2422 H 0 0 0 0 0 0 -1.5175 2.7744 8.7200 H 0 0 0 0 0 0 -1.7738 6.9598 7.9164 H 0 0 0 0 0 0 -3.4578 6.7708 7.4475 H 0 0 0 0 0 0 -2.5943 9.1068 12.0289 H 0 0 0 0 0 0 -5.2531 8.5835 12.9821 H 0 0 0 0 0 0 -6.2612 7.8009 11.8046 H 0 0 0 0 0 0 -5.2753 6.1556 13.3732 H 0 0 0 0 0 0 -4.6825 5.8321 11.7549 H 0 0 0 0 0 0 -3.6460 6.6377 12.9316 H 0 0 0 0 0 0 -6.0361 9.9931 10.3853 H 0 0 0 0 0 0 -5.0634 10.5910 11.6929 H 0 0 0 0 0 0 -3.1943 11.1338 10.0993 H 0 0 0 0 0 0 -4.1706 10.5294 8.7590 H 0 0 0 0 0 0 -4.6919 11.9393 9.6644 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 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 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 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 22 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 24 1 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 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 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03369357 > -37.4661 > 9.90132e-05 > 1 > ZINC03369357-804 $$$$ ZINC03375217 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 2.3898 5.0920 2.2259 C 0 0 0 0 0 0 2.4958 5.3394 0.7101 C 0 0 0 0 0 0 1.3518 6.1580 0.0282 C 0 0 2 0 0 0 1.5892 7.2188 -0.0630 H 0 0 0 0 0 0 -0.0874 5.8978 0.5285 C 0 0 0 0 0 0 -0.3218 4.3901 0.5604 C 0 0 0 0 0 0 0.6903 3.5722 0.1976 C 0 0 0 0 0 0 2.0084 4.2145 -0.2559 C 0 0 1 0 0 0 2.7797 3.5169 -0.5862 H 0 0 0 0 0 0 1.7087 5.3601 -1.2430 C 0 0 0 0 0 0 0.5553 2.1310 0.2141 C 0 0 0 0 0 0 -0.4967 1.4892 0.5787 N 0 0 0 0 0 0 -0.4475 0.1354 0.5357 N 0 0 0 0 0 0 -1.4779 -0.6605 0.8539 C 0 0 0 0 0 0 -2.5962 -0.2529 1.1617 O 0 0 0 0 0 0 -1.2102 -2.1315 0.7400 C 0 0 0 0 0 0 0.0283 -2.6887 1.1413 C 0 0 0 0 0 0 0.2454 -4.0799 1.0578 C 0 0 0 0 0 0 -0.7792 -4.9260 0.5893 C 0 0 0 0 0 0 -2.0193 -4.3749 0.2128 C 0 0 0 0 0 0 -2.2332 -2.9859 0.2750 C 0 0 0 0 0 0 -3.3363 -5.4466 -0.3603 S 0 0 0 0 0 0 -4.1739 -4.6873 -1.2995 O 0 0 0 0 0 0 -2.7459 -6.7339 -0.7553 O 0 0 0 0 0 0 -4.2864 -5.7340 1.0560 N 0 0 0 0 0 0 -3.7734 -6.6454 2.0927 C 0 0 0 0 0 0 -3.1897 -5.8564 3.2781 C 0 0 0 0 0 0 -4.1592 -4.9445 3.7773 O 0 0 0 0 0 0 -4.5346 -3.9765 2.8048 C 0 0 0 0 0 0 -5.1587 -4.6633 1.5736 C 0 0 0 0 0 0 3.9390 5.8514 0.5170 C 0 0 0 0 0 0 3.1137 4.3487 2.5605 H 0 0 0 0 0 0 2.5751 6.0058 2.7914 H 0 0 0 0 0 0 1.4125 4.7319 2.5412 H 0 0 0 0 0 0 -0.2414 6.3137 1.5244 H 0 0 0 0 0 0 -0.8208 6.3603 -0.1326 H 0 0 0 0 0 0 -1.2866 4.0251 0.8865 H 0 0 0 0 0 0 2.5635 5.7330 -1.8064 H 0 0 0 0 0 0 0.8696 5.1789 -1.9167 H 0 0 0 0 0 0 1.4548 1.6107 -0.1184 H 0 0 0 0 0 0 0.4186 -0.2781 0.2294 H 0 0 0 0 0 0 0.8147 -2.0589 1.5327 H 0 0 0 0 0 0 1.1933 -4.5008 1.3624 H 0 0 0 0 0 0 -0.6269 -5.9939 0.5238 H 0 0 0 0 0 0 -3.1916 -2.5828 -0.0232 H 0 0 0 0 0 0 -4.5964 -7.2696 2.4417 H 0 0 0 0 0 0 -3.0290 -7.3234 1.6741 H 0 0 0 0 0 0 -2.2840 -5.3209 2.9922 H 0 0 0 0 0 0 -2.9084 -6.5418 4.0780 H 0 0 0 0 0 0 -3.6689 -3.3743 2.5317 H 0 0 0 0 0 0 -5.2559 -3.2917 3.2516 H 0 0 0 0 0 0 -5.3770 -3.9335 0.7931 H 0 0 0 0 0 0 -6.1146 -5.1062 1.8543 H 0 0 0 0 0 0 4.2066 6.0501 -0.5187 H 0 0 0 0 0 0 4.1032 6.7832 1.0593 H 0 0 0 0 0 0 4.6693 5.1306 0.8859 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 1 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 35 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 8 10 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 13 1 0 0 0 13 14 1 0 0 0 13 41 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 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 45 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 30 1 0 0 0 25 26 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 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03375217 > 3_R_2_10_5_4 > 8_S_7_2_10_9 > 27.2689 > 6.49385e-05 > 1 > 3_R_2_10_5_4 > 8_S_7_2_10_9 > 3_R_2_10_5_4 > 8_S_7_2_10_9 > ZINC03375217-805 $$$$ ZINC03375899 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.7057 -3.0966 -1.0623 C 0 0 0 0 0 0 -3.5671 -3.4707 -0.1678 C 0 0 0 0 0 0 -3.2124 -4.6981 0.3132 C 0 0 0 0 0 0 -2.0650 -4.5179 1.1324 C 0 0 0 0 0 0 -1.7231 -3.1935 1.1221 C 0 0 0 0 0 0 -2.6585 -2.5379 0.3250 N 0 0 0 0 0 0 -2.6813 -1.1069 0.0428 C 0 0 0 0 0 0 -1.8754 -0.7621 -1.2165 C 0 0 0 0 0 0 -1.9266 0.6401 -1.4267 O 0 0 0 0 0 0 -1.2065 1.0445 -2.5790 C 0 0 0 0 0 0 -0.5976 -2.4648 1.7928 C 0 0 0 0 0 0 -1.3095 -5.5584 1.8531 C 0 0 0 0 0 0 -1.2812 -6.8905 1.6175 C 0 0 0 0 0 0 -2.0120 -7.4578 0.5318 C 0 0 0 0 0 0 -2.5736 -8.0043 -0.3244 N 0 0 0 0 0 0 -0.4590 -7.7295 2.5131 C 0 0 0 0 0 0 0.2105 -7.3131 3.4604 O 0 0 0 0 0 0 -0.5277 -9.0211 2.1632 O 0 0 0 0 0 0 0.1947 -10.0082 2.8952 C 0 0 0 0 0 0 -0.0477 -11.3924 2.2815 C 0 0 0 0 0 0 0.5055 -12.3682 2.7816 O 0 0 0 0 0 0 -0.8672 -11.4381 1.2137 N 0 0 0 0 0 0 -1.2980 -12.5345 0.4177 C 0 0 0 0 0 0 -2.1590 -12.2248 -0.6691 C 0 0 0 0 0 0 -2.6487 -13.2371 -1.5248 C 0 0 0 0 0 0 -2.2570 -14.5583 -1.2657 C 0 0 0 0 0 0 -1.4227 -14.8714 -0.2139 C 0 0 0 0 0 0 -0.9216 -13.8859 0.6518 C 0 0 0 0 0 0 -1.2060 -16.2113 -0.1908 O 0 0 0 0 0 0 -1.9351 -16.7377 -1.2694 C 0 0 0 0 0 0 -2.5907 -15.6896 -1.9363 O 0 0 0 0 0 0 -4.3563 -2.5653 -1.9472 H 0 0 0 0 0 0 -5.2394 -3.9848 -1.4013 H 0 0 0 0 0 0 -5.4209 -2.4616 -0.5393 H 0 0 0 0 0 0 -3.7499 -5.6098 0.0981 H 0 0 0 0 0 0 -2.2907 -0.5637 0.9029 H 0 0 0 0 0 0 -3.7142 -0.7786 -0.0698 H 0 0 0 0 0 0 -2.2858 -1.2856 -2.0810 H 0 0 0 0 0 0 -0.8397 -1.0852 -1.1017 H 0 0 0 0 0 0 -0.1503 0.7841 -2.4972 H 0 0 0 0 0 0 -1.6117 0.5836 -3.4809 H 0 0 0 0 0 0 -1.2771 2.1261 -2.6946 H 0 0 0 0 0 0 -0.9576 -1.9183 2.6646 H 0 0 0 0 0 0 0.1802 -3.1504 2.1274 H 0 0 0 0 0 0 -0.1238 -1.7534 1.1172 H 0 0 0 0 0 0 -0.7318 -5.1787 2.6838 H 0 0 0 0 0 0 1.2649 -9.7947 2.8750 H 0 0 0 0 0 0 -0.1247 -10.0220 3.9388 H 0 0 0 0 0 0 -1.2246 -10.5336 0.9429 H 0 0 0 0 0 0 -2.4539 -11.2018 -0.8583 H 0 0 0 0 0 0 -3.3030 -13.0048 -2.3517 H 0 0 0 0 0 0 -0.2731 -14.1856 1.4600 H 0 0 0 0 0 0 -2.6705 -17.4529 -0.8990 H 0 0 0 0 0 0 -1.2561 -17.2420 -1.9580 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 12 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 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 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 2 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 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 52 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03375899 > 10.1661 > 5.14309e-05 > 1 > ZINC03375899-806 $$$$ ZINC03377104 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -6.4982 4.4866 3.1454 C 0 0 0 0 0 0 -5.7773 5.7306 2.6068 C 0 0 0 0 0 0 -6.5215 6.3589 1.5710 O 0 0 0 0 0 0 -7.4988 7.2329 1.8649 C 0 0 0 0 0 0 -7.8508 7.5052 3.0137 O 0 0 0 0 0 0 -8.1103 7.8562 0.6513 C 0 0 0 0 0 0 -8.9989 8.9048 0.7501 C 0 0 0 0 0 0 -9.3053 9.2915 -0.5358 N 0 0 0 0 0 0 -9.9193 10.0611 -0.7687 H 0 0 0 0 0 0 -8.6447 8.5175 -1.4615 C 0 0 0 0 0 0 -7.9235 7.5869 -0.7522 C 0 0 0 0 0 0 -7.0932 6.5776 -1.4624 C 0 0 0 0 0 0 -6.3628 6.8727 -2.4099 O 0 0 0 0 0 0 -7.2600 5.1165 -1.0536 C 0 0 0 0 0 0 -5.9872 4.5614 -0.7668 O 0 0 0 0 0 0 -5.9023 3.2784 -0.4159 C 0 0 0 0 0 0 -6.8696 2.5157 -0.3894 O 0 0 0 0 0 0 -4.5220 2.8746 -0.0223 C 0 0 0 0 0 0 -4.2782 1.5432 0.3813 C 0 0 0 0 0 0 -2.9890 1.1368 0.7769 C 0 0 0 0 0 0 -1.9196 2.0562 0.7887 C 0 0 0 0 0 0 -2.1556 3.3873 0.3713 C 0 0 0 0 0 0 -3.4444 3.7919 -0.0275 C 0 0 0 0 0 0 -0.6431 1.5727 1.1850 N 0 0 0 0 0 0 0.4136 2.2612 1.6491 C 0 0 0 0 0 0 0.4337 3.4744 1.8373 O 0 0 0 0 0 0 1.6507 1.4367 1.9775 C 0 0 0 0 0 0 -8.8048 8.7725 -2.9280 C 0 0 0 0 0 0 -9.5977 9.6329 1.9141 C 0 0 0 0 0 0 -5.8898 3.9878 3.8997 H 0 0 0 0 0 0 -7.4490 4.7496 3.6096 H 0 0 0 0 0 0 -6.6996 3.7669 2.3533 H 0 0 0 0 0 0 -4.8114 5.4377 2.1949 H 0 0 0 0 0 0 -5.5681 6.4346 3.4140 H 0 0 0 0 0 0 -7.7282 4.5754 -1.8765 H 0 0 0 0 0 0 -7.9193 5.0367 -0.1887 H 0 0 0 0 0 0 -5.0858 0.8243 0.3907 H 0 0 0 0 0 0 -2.8354 0.1118 1.0811 H 0 0 0 0 0 0 -1.3588 4.1160 0.3419 H 0 0 0 0 0 0 -3.5894 4.8176 -0.3365 H 0 0 0 0 0 0 -0.5305 0.5726 1.1614 H 0 0 0 0 0 0 1.9943 0.8923 1.0981 H 0 0 0 0 0 0 2.4606 2.0863 2.3113 H 0 0 0 0 0 0 1.4366 0.7252 2.7748 H 0 0 0 0 0 0 -9.1173 7.8670 -3.4486 H 0 0 0 0 0 0 -9.5486 9.5445 -3.1254 H 0 0 0 0 0 0 -7.8605 9.0986 -3.3658 H 0 0 0 0 0 0 -10.1684 8.9506 2.5449 H 0 0 0 0 0 0 -8.8190 10.0837 2.5302 H 0 0 0 0 0 0 -10.2695 10.4287 1.5923 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 11 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 8 10 1 0 0 0 10 11 2 0 0 0 10 28 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 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 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 24 25 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 28 45 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 29 50 1 0 0 0 M END > ZINC03377104 > 9.94434 > 7.59355e-05 > 1 > ZINC03377104-807 $$$$ ZINC03377220 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -8.2655 7.3669 -0.0019 C 0 0 0 0 0 0 -8.4354 5.8714 -0.3151 C 0 0 0 0 0 0 -9.5637 5.2617 0.4185 N 0 0 0 0 0 0 -9.6156 5.4468 1.8846 C 0 0 0 0 0 0 -8.3404 4.9604 2.5949 C 0 0 0 0 0 0 -10.3708 3.8921 -0.2861 S 0 0 0 0 0 0 -10.3897 4.0897 -1.7431 O 0 0 0 0 0 0 -11.6212 3.6813 0.4581 O 0 0 0 0 0 0 -9.2537 2.5397 0.0790 C 0 0 0 0 0 0 -9.4847 1.7195 1.1990 C 0 0 0 0 0 0 -8.5952 0.6662 1.4899 C 0 0 0 0 0 0 -7.4709 0.4309 0.6597 C 0 0 0 0 0 0 -7.2646 1.2473 -0.4745 C 0 0 0 0 0 0 -8.1512 2.3038 -0.7631 C 0 0 0 0 0 0 -6.5465 -0.6232 0.8820 N 0 0 0 0 0 0 -6.2521 -1.2775 2.0201 C 0 0 0 0 0 0 -6.7631 -1.0316 3.1102 O 0 0 0 0 0 0 -5.1943 -2.3810 1.9203 C 0 0 0 0 0 0 -4.6202 -2.3953 0.6147 O 0 0 0 0 0 0 -3.6909 -3.3135 0.3192 C 0 0 0 0 0 0 -3.2680 -4.1658 1.0987 O 0 0 0 0 0 0 -3.1844 -3.1926 -1.1265 C 0 0 0 0 0 0 -4.3254 -3.4186 -2.1437 C 0 0 0 0 0 0 -3.8264 -3.2742 -3.5916 C 0 0 0 0 0 0 -2.6482 -4.2197 -3.8728 C 0 0 0 0 0 0 -1.5071 -3.9990 -2.8678 C 0 0 0 0 0 0 -2.0050 -4.1471 -1.4203 C 0 0 0 0 0 0 -9.1934 7.9112 -0.1812 H 0 0 0 0 0 0 -7.9632 7.5430 1.0298 H 0 0 0 0 0 0 -7.4996 7.8066 -0.6410 H 0 0 0 0 0 0 -7.5181 5.3219 -0.1029 H 0 0 0 0 0 0 -8.6096 5.7689 -1.3867 H 0 0 0 0 0 0 -9.7944 6.4983 2.1094 H 0 0 0 0 0 0 -10.4798 4.9179 2.2880 H 0 0 0 0 0 0 -8.4482 5.0577 3.6755 H 0 0 0 0 0 0 -8.1333 3.9122 2.3839 H 0 0 0 0 0 0 -7.4638 5.5397 2.3074 H 0 0 0 0 0 0 -10.3420 1.9044 1.8301 H 0 0 0 0 0 0 -8.8001 0.0460 2.3504 H 0 0 0 0 0 0 -6.4225 1.0767 -1.1296 H 0 0 0 0 0 0 -7.9984 2.9353 -1.6262 H 0 0 0 0 0 0 -5.9730 -0.9034 0.0999 H 0 0 0 0 0 0 -5.6664 -3.3394 2.1441 H 0 0 0 0 0 0 -4.4250 -2.2039 2.6742 H 0 0 0 0 0 0 -2.8229 -2.1704 -1.2405 H 0 0 0 0 0 0 -4.7505 -4.4141 -2.0036 H 0 0 0 0 0 0 -5.1382 -2.7120 -1.9722 H 0 0 0 0 0 0 -3.5191 -2.2434 -3.7733 H 0 0 0 0 0 0 -4.6404 -3.4796 -4.2880 H 0 0 0 0 0 0 -2.2833 -4.0688 -4.8896 H 0 0 0 0 0 0 -2.9879 -5.2552 -3.8192 H 0 0 0 0 0 0 -1.0794 -3.0055 -3.0093 H 0 0 0 0 0 0 -0.7020 -4.7100 -3.0578 H 0 0 0 0 0 0 -1.1836 -3.9524 -0.7289 H 0 0 0 0 0 0 -2.3107 -5.1804 -1.2462 H 0 0 0 0 0 0 1 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 6 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 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 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 15 1 0 0 0 13 14 1 0 0 0 13 40 1 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 18 1 0 0 0 18 19 1 0 0 0 18 43 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 27 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 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 M END > ZINC03377220 > -5.71528 > 9.32948e-05 > 1 > ZINC03377220-808 $$$$ ZINC03379529 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -10.2036 9.1124 -6.0793 C 0 0 0 0 0 0 -10.3736 9.2329 -4.5596 C 0 0 0 0 0 0 -9.6046 8.2459 -3.8891 O 0 0 0 0 0 0 -8.3344 8.4989 -3.5226 C 0 0 0 0 0 0 -7.7605 9.5694 -3.7350 O 0 0 0 0 0 0 -7.6823 7.3404 -2.8337 C 0 0 0 0 0 0 -8.2002 6.0395 -2.4843 C 0 0 0 0 0 0 -7.1826 5.3438 -1.8688 C 0 0 0 0 0 0 -6.0904 6.1827 -1.8381 N 0 0 0 0 0 0 -5.1972 5.9292 -1.4413 H 0 0 0 0 0 0 -6.3717 7.3982 -2.4156 C 0 0 0 0 0 0 -5.3177 8.4600 -2.4871 C 0 0 0 0 0 0 -7.0770 3.9846 -1.3048 C 0 0 0 0 0 0 -8.0062 3.1797 -1.3816 O 0 0 0 0 0 0 -5.7627 3.5774 -0.5938 C 0 0 1 0 0 0 -4.9220 3.9261 -1.1928 H 0 0 0 0 0 0 -5.6979 4.2014 0.8134 C 0 0 0 0 0 0 -5.6696 2.1261 -0.5101 N 0 0 0 0 0 0 -4.6024 1.3219 -0.3503 C 0 0 0 0 0 0 -3.3064 1.8365 -0.1275 C 0 0 0 0 0 0 -2.2029 0.9714 0.0288 C 0 0 0 0 0 0 -2.4172 -0.4254 -0.0248 C 0 0 0 0 0 0 -3.7070 -0.9413 -0.2504 C 0 0 0 0 0 0 -4.8129 -0.0734 -0.4184 C 0 0 0 0 0 0 -6.1047 -0.5065 -0.6466 O 0 0 0 0 0 0 -6.3393 -1.9033 -0.7413 C 0 0 0 0 0 0 -0.9317 1.5644 0.2727 N 0 0 0 0 0 0 0.2949 1.0346 0.1252 C 0 0 0 0 0 0 0.5262 -0.0989 -0.2852 O 0 0 0 0 0 0 1.4592 1.9472 0.4851 C 0 0 0 0 0 0 -9.6060 5.5428 -2.7513 C 0 0 0 0 0 0 -10.8241 9.8434 -6.5974 H 0 0 0 0 0 0 -9.1685 9.2862 -6.3748 H 0 0 0 0 0 0 -10.4915 8.1204 -6.4281 H 0 0 0 0 0 0 -11.4206 9.0790 -4.2982 H 0 0 0 0 0 0 -10.1144 10.2367 -4.2187 H 0 0 0 0 0 0 -5.6385 9.3585 -1.9589 H 0 0 0 0 0 0 -4.3783 8.1303 -2.0435 H 0 0 0 0 0 0 -5.1181 8.7365 -3.5229 H 0 0 0 0 0 0 -6.5232 3.8494 1.4346 H 0 0 0 0 0 0 -4.7723 3.9438 1.3268 H 0 0 0 0 0 0 -5.7601 5.2893 0.7800 H 0 0 0 0 0 0 -6.5415 1.6507 -0.7384 H 0 0 0 0 0 0 -3.1554 2.9031 -0.0813 H 0 0 0 0 0 0 -1.6065 -1.1258 0.1111 H 0 0 0 0 0 0 -3.8191 -2.0133 -0.2877 H 0 0 0 0 0 0 -7.3980 -2.0774 -0.9334 H 0 0 0 0 0 0 -5.7780 -2.3475 -1.5645 H 0 0 0 0 0 0 -6.0852 -2.4142 0.1884 H 0 0 0 0 0 0 -0.9488 2.5306 0.5550 H 0 0 0 0 0 0 1.4759 2.8220 -0.1647 H 0 0 0 0 0 0 1.3844 2.2758 1.5216 H 0 0 0 0 0 0 2.4054 1.4183 0.3653 H 0 0 0 0 0 0 -9.7994 4.5611 -2.3248 H 0 0 0 0 0 0 -10.3349 6.2300 -2.3224 H 0 0 0 0 0 0 -9.7830 5.4803 -3.8249 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 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 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 37 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 17 1 0 0 0 15 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 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 27 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 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03379529 > 15_R_18_13_17_16 > 28.3953 > 6.55591e-05 > 1 > 15_R_18_13_17_16 > 15_R_18_13_17_16 > ZINC03379529-809 $$$$ ZINC03379531 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -11.7320 10.2409 0.9627 C 0 0 0 0 0 0 -11.0964 9.5280 2.1631 C 0 0 0 0 0 0 -10.2199 8.4993 1.7284 O 0 0 0 0 0 0 -8.9184 8.7578 1.5030 C 0 0 0 0 0 0 -8.4038 9.8682 1.6546 O 0 0 0 0 0 0 -8.1527 7.5533 1.0511 C 0 0 0 0 0 0 -8.5983 6.2168 0.7382 C 0 0 0 0 0 0 -7.4855 5.4842 0.3876 C 0 0 0 0 0 0 -6.4070 6.3373 0.4682 N 0 0 0 0 0 0 -5.4574 6.0648 0.2597 H 0 0 0 0 0 0 -6.7891 7.5968 0.8657 C 0 0 0 0 0 0 -5.7671 8.6811 1.0184 C 0 0 0 0 0 0 -7.2797 4.0785 -0.0096 C 0 0 0 0 0 0 -8.2090 3.2700 -0.0249 O 0 0 0 0 0 0 -5.8569 3.6249 -0.4201 C 0 0 2 0 0 0 -5.1421 4.0435 0.2877 H 0 0 0 0 0 0 -5.5288 4.1103 -1.8452 C 0 0 0 0 0 0 -5.7539 2.1738 -0.3423 N 0 0 0 0 0 0 -4.6777 1.3693 -0.2655 C 0 0 0 0 0 0 -3.3614 1.8805 -0.2741 C 0 0 0 0 0 0 -2.2496 1.0150 -0.1985 C 0 0 0 0 0 0 -2.4747 -0.3771 -0.0911 C 0 0 0 0 0 0 -3.7855 -0.8894 -0.0784 C 0 0 0 0 0 0 -4.9010 -0.0220 -0.1667 C 0 0 0 0 0 0 -6.2139 -0.4517 -0.1566 O 0 0 0 0 0 0 -6.4648 -1.8470 -0.0834 C 0 0 0 0 0 0 -0.9549 1.6079 -0.1988 N 0 0 0 0 0 0 0.2399 1.0443 -0.4483 C 0 0 0 0 0 0 0.4137 -0.1330 -0.7486 O 0 0 0 0 0 0 1.4423 1.9740 -0.3597 C 0 0 0 0 0 0 -10.0286 5.7211 0.7893 C 0 0 0 0 0 0 -12.4356 11.0043 1.2942 H 0 0 0 0 0 0 -10.9749 10.7305 0.3495 H 0 0 0 0 0 0 -12.2738 9.5368 0.3310 H 0 0 0 0 0 0 -11.8783 9.0703 2.7691 H 0 0 0 0 0 0 -10.5817 10.2406 2.8097 H 0 0 0 0 0 0 -5.7651 9.0691 2.0376 H 0 0 0 0 0 0 -4.7613 8.3256 0.7955 H 0 0 0 0 0 0 -5.9835 9.5124 0.3466 H 0 0 0 0 0 0 -6.2224 3.6843 -2.5719 H 0 0 0 0 0 0 -5.5958 5.1950 -1.9325 H 0 0 0 0 0 0 -4.5231 3.8211 -2.1483 H 0 0 0 0 0 0 -6.6553 1.7068 -0.2554 H 0 0 0 0 0 0 -3.2021 2.9445 -0.3466 H 0 0 0 0 0 0 -1.6565 -1.0769 -0.0087 H 0 0 0 0 0 0 -3.9056 -1.9580 0.0036 H 0 0 0 0 0 0 -7.5408 -2.0196 -0.0998 H 0 0 0 0 0 0 -6.0336 -2.3752 -0.9349 H 0 0 0 0 0 0 -6.0771 -2.2738 0.8425 H 0 0 0 0 0 0 -0.9310 2.6002 -0.0311 H 0 0 0 0 0 0 1.3682 2.7688 -1.1018 H 0 0 0 0 0 0 1.5120 2.4194 0.6326 H 0 0 0 0 0 0 2.3630 1.4204 -0.5475 H 0 0 0 0 0 0 -10.1500 4.7334 0.3497 H 0 0 0 0 0 0 -10.3724 5.6746 1.8225 H 0 0 0 0 0 0 -10.6826 6.3970 0.2388 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 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 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 37 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 17 1 0 0 0 15 18 1 0 0 0 17 40 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 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 27 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 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03379531 > 15_S_18_13_17_16 > 28.421 > 6.59344e-05 > 1 > 15_S_18_13_17_16 > 15_S_18_13_17_16 > ZINC03379531-810 $$$$ ZINC03380302 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 2.4768 3.8482 0.6730 C 0 0 0 0 0 0 1.2185 3.1099 0.2644 C 0 0 0 0 0 0 1.3062 1.8537 -0.3598 C 0 0 0 0 0 0 0.1346 1.1727 -0.7295 C 0 0 0 0 0 0 -1.1379 1.7350 -0.4889 C 0 0 0 0 0 0 -1.2410 3.0147 0.1344 C 0 0 0 0 0 0 -0.0455 3.6804 0.5093 C 0 0 0 0 0 0 -2.5603 3.6623 0.4442 C 0 0 0 0 0 0 -3.6143 3.0403 0.5944 O 0 0 0 0 0 0 -2.5659 5.1918 0.5649 C 0 0 0 0 0 0 -3.8943 5.6948 0.5392 O 0 0 0 0 0 0 -4.0825 7.0045 0.6482 C 0 0 0 0 0 0 -3.1867 7.8435 0.7659 O 0 0 0 0 0 0 -5.5648 7.3806 0.6111 C 0 0 0 0 0 0 -5.7385 8.8292 0.7115 N 0 0 0 0 0 0 -5.8225 9.4948 1.8640 C 0 0 0 0 0 0 -5.8134 8.9895 2.9849 O 0 0 0 0 0 0 -5.8770 10.9994 1.5641 C 0 0 2 0 0 0 -4.6664 11.7742 2.1351 C 0 0 0 0 0 0 -4.8222 12.1219 3.6264 C 0 0 2 0 0 0 -4.8832 11.1951 4.1972 H 0 0 0 0 0 0 -6.1146 12.9324 3.8475 C 0 0 0 0 0 0 -7.3978 12.2019 3.3831 C 0 0 0 0 0 0 -7.2258 11.6856 1.9249 C 0 0 0 0 0 0 -8.5648 13.2111 3.3962 C 0 0 0 0 0 0 -7.7775 11.0794 4.3729 C 0 0 0 0 0 0 -3.5944 12.8835 4.1475 C 0 0 0 0 0 0 -5.7633 10.9109 0.1166 N 0 0 0 0 0 0 -5.6890 9.6586 -0.3339 C 0 0 0 0 0 0 -5.5872 9.3419 -1.5153 O 0 0 0 0 0 0 -2.3542 0.9339 -0.9336 C 0 0 0 0 0 0 2.7222 4.6114 -0.0659 H 0 0 0 0 0 0 2.3429 4.3344 1.6398 H 0 0 0 0 0 0 3.3241 3.1668 0.7556 H 0 0 0 0 0 0 2.2691 1.4039 -0.5552 H 0 0 0 0 0 0 0.2214 0.2061 -1.2047 H 0 0 0 0 0 0 -0.0730 4.6398 1.0039 H 0 0 0 0 0 0 -2.0874 5.4774 1.5023 H 0 0 0 0 0 0 -1.9899 5.6216 -0.2559 H 0 0 0 0 0 0 -6.0038 7.0148 -0.3175 H 0 0 0 0 0 0 -6.0807 6.8828 1.4327 H 0 0 0 0 0 0 -3.7531 11.1920 1.9945 H 0 0 0 0 0 0 -4.5231 12.6951 1.5684 H 0 0 0 0 0 0 -6.0230 13.8795 3.3131 H 0 0 0 0 0 0 -6.2062 13.1976 4.9022 H 0 0 0 0 0 0 -7.3367 12.5405 1.2562 H 0 0 0 0 0 0 -8.0583 11.0253 1.6747 H 0 0 0 0 0 0 -9.4985 12.7448 3.0791 H 0 0 0 0 0 0 -8.7282 13.6216 4.3936 H 0 0 0 0 0 0 -8.3800 14.0549 2.7302 H 0 0 0 0 0 0 -6.9561 10.4028 4.5899 H 0 0 0 0 0 0 -8.0828 11.4905 5.3358 H 0 0 0 0 0 0 -8.6085 10.4791 4.0015 H 0 0 0 0 0 0 -3.6906 13.1019 5.2116 H 0 0 0 0 0 0 -2.6838 12.2977 4.0170 H 0 0 0 0 0 0 -3.4584 13.8309 3.6250 H 0 0 0 0 0 0 -5.7268 11.7103 -0.4943 H 0 0 0 0 0 0 -2.9171 0.5828 -0.0680 H 0 0 0 0 0 0 -3.0144 1.5393 -1.5553 H 0 0 0 0 0 0 -2.0683 0.0592 -1.5180 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 31 1 0 0 0 6 7 1 0 0 0 6 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 38 1 0 0 0 10 39 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 14 41 1 0 0 0 15 29 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 18 28 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 22 1 0 0 0 20 27 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 M END > ZINC03380302 > 18_S_28_16_24_19 > 20_S_19_22_27_21 > -4.84502 > 6.19776e-05 > 1 > 18_S_28_16_24_19 > 20_S_19_22_27_21 > 18_S_28_16_24_19 > 20_S_19_22_27_21 > ZINC03380302-811 $$$$ ZINC03381919 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.0300 0.0101 -2.1721 C 0 0 0 0 0 0 -5.5407 -0.7856 -0.9529 C 0 0 0 0 0 0 -5.4211 -2.2852 -1.2629 C 0 0 0 0 0 0 -4.2352 -0.2232 -0.4074 C 0 0 0 0 0 0 -4.1833 0.3048 0.8991 C 0 0 0 0 0 0 -2.9808 0.8281 1.4121 C 0 0 0 0 0 0 -1.8080 0.8357 0.6196 C 0 0 0 0 0 0 -1.8620 0.2989 -0.6841 C 0 0 0 0 0 0 -3.0652 -0.2238 -1.1954 C 0 0 0 0 0 0 -0.5518 1.3316 1.0632 N 0 0 0 0 0 0 -0.2391 2.0811 2.1360 C 0 0 0 0 0 0 -1.0503 2.4915 2.9625 O 0 0 0 0 0 0 1.2403 2.4411 2.3074 C 0 0 0 0 0 0 2.0049 1.9473 1.2081 O 0 0 0 0 0 0 3.3227 2.1637 1.1849 C 0 0 0 0 0 0 3.9615 2.7674 2.0481 O 0 0 0 0 0 0 3.9846 1.5694 -0.0605 C 0 0 0 0 0 0 5.4291 1.8006 -0.0453 N 0 0 0 0 0 0 6.3103 0.9796 0.5311 C 0 0 0 0 0 0 6.0404 -0.0841 1.0868 O 0 0 0 0 0 0 7.7440 1.4899 0.3647 C 0 0 1 0 0 0 8.2463 1.5156 1.3321 H 0 0 0 0 0 0 8.4980 0.5493 -0.6148 C 0 0 0 0 0 0 9.5784 1.2558 -1.4405 C 0 0 0 0 0 0 8.9702 2.4374 -2.2006 C 0 0 0 0 0 0 8.4618 3.4896 -1.2096 C 0 0 0 0 0 0 7.4878 2.9304 -0.1442 C 0 0 1 0 0 0 7.5282 3.6071 0.7108 H 0 0 0 0 0 0 6.0112 2.8999 -0.5255 C 0 0 0 0 0 0 5.4511 3.7962 -1.1553 O 0 0 0 0 0 0 -5.3297 -0.0543 -3.0049 H 0 0 0 0 0 0 -6.9941 -0.3598 -2.5217 H 0 0 0 0 0 0 -6.1532 1.0648 -1.9236 H 0 0 0 0 0 0 -6.2985 -0.6784 -0.1751 H 0 0 0 0 0 0 -5.1172 -2.8422 -0.3760 H 0 0 0 0 0 0 -6.3747 -2.6945 -1.5971 H 0 0 0 0 0 0 -4.6862 -2.4794 -2.0441 H 0 0 0 0 0 0 -5.0663 0.3117 1.5213 H 0 0 0 0 0 0 -2.9867 1.2121 2.4207 H 0 0 0 0 0 0 -0.9816 0.2861 -1.3095 H 0 0 0 0 0 0 -3.0863 -0.6260 -2.1975 H 0 0 0 0 0 0 0.2426 1.1302 0.4752 H 0 0 0 0 0 0 1.3314 3.5266 2.3798 H 0 0 0 0 0 0 1.5979 2.0136 3.2460 H 0 0 0 0 0 0 3.7777 0.4995 -0.1004 H 0 0 0 0 0 0 3.5430 2.0197 -0.9502 H 0 0 0 0 0 0 8.9443 -0.2720 -0.0521 H 0 0 0 0 0 0 7.8015 0.0770 -1.3113 H 0 0 0 0 0 0 10.0238 0.5507 -2.1439 H 0 0 0 0 0 0 10.3871 1.5981 -0.7928 H 0 0 0 0 0 0 8.1578 2.0977 -2.8451 H 0 0 0 0 0 0 9.7187 2.8829 -2.8575 H 0 0 0 0 0 0 7.9978 4.3141 -1.7540 H 0 0 0 0 0 0 9.3194 3.9277 -0.6975 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 34 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 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03381919 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > -23.6251 > 0.00010404 > 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 > ZINC03381919-812 $$$$ ZINC03381923 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -9.7317 3.6489 2.0375 C 0 0 0 0 0 0 -8.9984 4.5692 1.0505 C 0 0 0 0 0 0 -8.6895 5.9392 1.6723 C 0 0 0 0 0 0 -7.7406 3.9093 0.5022 C 0 0 0 0 0 0 -7.6265 3.6406 -0.8773 C 0 0 0 0 0 0 -6.4675 3.0297 -1.3938 C 0 0 0 0 0 0 -5.4026 2.6721 -0.5325 C 0 0 0 0 0 0 -5.5174 2.9502 0.8460 C 0 0 0 0 0 0 -6.6768 3.5609 1.3606 C 0 0 0 0 0 0 -4.1944 2.0652 -0.9713 N 0 0 0 0 0 0 -3.8816 1.4957 -2.1496 C 0 0 0 0 0 0 -4.6494 1.3964 -3.1037 O 0 0 0 0 0 0 -2.4639 0.9286 -2.2771 C 0 0 0 0 0 0 -1.7412 1.1116 -1.0601 O 0 0 0 0 0 0 -0.4814 0.6748 -0.9816 C 0 0 0 0 0 0 0.1361 0.1129 -1.8873 O 0 0 0 0 0 0 0.1429 0.9524 0.3881 C 0 0 0 0 0 0 1.4999 0.4138 0.4623 N 0 0 0 0 0 0 1.7931 -0.8379 0.8418 C 0 0 0 0 0 0 0.9950 -1.7152 1.1660 O 0 0 0 0 0 0 3.3056 -0.9960 0.9029 C 0 0 1 0 0 0 3.5737 -0.7324 1.9281 H 0 0 0 0 0 0 4.0157 -2.3046 0.5494 C 0 0 0 0 0 0 5.5371 -2.0578 0.7399 C 0 0 0 0 0 0 6.0678 -0.7800 0.0234 C 0 0 0 0 0 0 5.1991 0.4855 0.2596 C 0 0 0 0 0 0 3.7528 0.0943 -0.0513 C 0 0 2 0 0 0 3.7150 -0.2691 -1.0807 H 0 0 0 0 0 0 2.5925 1.0734 0.0520 C 0 0 0 0 0 0 2.6619 2.2609 -0.2592 O 0 0 0 0 0 0 -9.1248 3.4329 2.9169 H 0 0 0 0 0 0 -10.6617 4.1024 2.3811 H 0 0 0 0 0 0 -9.9842 2.6977 1.5675 H 0 0 0 0 0 0 -9.6743 4.7428 0.2116 H 0 0 0 0 0 0 -8.0234 5.8529 2.5308 H 0 0 0 0 0 0 -8.2104 6.5965 0.9458 H 0 0 0 0 0 0 -9.6015 6.4321 2.0098 H 0 0 0 0 0 0 -8.4273 3.9025 -1.5533 H 0 0 0 0 0 0 -6.4212 2.8528 -2.4574 H 0 0 0 0 0 0 -4.7186 2.6937 1.5261 H 0 0 0 0 0 0 -6.7465 3.7611 2.4196 H 0 0 0 0 0 0 -3.4477 2.0132 -0.2953 H 0 0 0 0 0 0 -1.9579 1.4329 -3.1026 H 0 0 0 0 0 0 -2.5318 -0.1320 -2.5264 H 0 0 0 0 0 0 0.1585 2.0286 0.5633 H 0 0 0 0 0 0 -0.4789 0.5035 1.1633 H 0 0 0 0 0 0 3.7939 -2.6013 -0.4769 H 0 0 0 0 0 0 3.6724 -3.1146 1.1945 H 0 0 0 0 0 0 6.0979 -2.9304 0.4020 H 0 0 0 0 0 0 5.7460 -1.9682 1.8071 H 0 0 0 0 0 0 6.1116 -0.9781 -1.0488 H 0 0 0 0 0 0 7.0966 -0.5848 0.3292 H 0 0 0 0 0 0 5.5233 1.3018 -0.3877 H 0 0 0 0 0 0 5.2944 0.8381 1.2875 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 34 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 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03381923 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > -15.6318 > 0.000117078 > 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 > ZINC03381923-813 $$$$ ZINC03381926 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.7775 -9.6677 5.6247 C 0 0 0 0 0 0 -0.7478 -9.6282 4.4858 C 0 0 0 0 0 0 -1.2932 -10.2737 3.2032 C 0 0 0 0 0 0 -0.2535 -8.2110 4.2300 C 0 0 0 0 0 0 1.1069 -7.8914 4.4188 C 0 0 0 0 0 0 1.5734 -6.5833 4.1859 C 0 0 0 0 0 0 0.6803 -5.5695 3.7636 C 0 0 0 0 0 0 -0.6784 -5.8955 3.5677 C 0 0 0 0 0 0 -1.1431 -7.2038 3.8012 C 0 0 0 0 0 0 1.0693 -4.2293 3.4934 N 0 0 0 0 0 0 2.2072 -3.5748 3.7890 C 0 0 0 0 0 0 3.1606 -4.0660 4.3885 O 0 0 0 0 0 0 2.2869 -2.1115 3.3419 C 0 0 0 0 0 0 1.0472 -1.6962 2.7695 O 0 0 0 0 0 0 0.9293 -0.4460 2.3143 C 0 0 0 0 0 0 1.8151 0.4094 2.3421 O 0 0 0 0 0 0 -0.4612 -0.1692 1.7373 C 0 0 0 0 0 0 -0.5407 1.1855 1.1936 N 0 0 0 0 0 0 -0.8478 2.2692 1.9204 C 0 0 0 0 0 0 -1.2865 2.2850 3.0689 O 0 0 0 0 0 0 -0.4919 3.5166 1.1250 C 0 0 2 0 0 0 0.5364 3.7437 1.4153 H 0 0 0 0 0 0 -1.3031 4.8116 1.2049 C 0 0 0 0 0 0 -0.6113 5.8343 0.2630 C 0 0 0 0 0 0 -0.3326 5.2908 -1.1703 C 0 0 0 0 0 0 0.3201 3.8818 -1.1971 C 0 0 0 0 0 0 -0.5268 2.9826 -0.2938 C 0 0 1 0 0 0 -1.5505 2.9899 -0.6738 H 0 0 0 0 0 0 -0.2065 1.5128 -0.0626 C 0 0 0 0 0 0 0.2213 0.7558 -0.9319 O 0 0 0 0 0 0 -2.6750 -9.1000 5.3788 H 0 0 0 0 0 0 -2.0833 -10.6912 5.8427 H 0 0 0 0 0 0 -1.3601 -9.2474 6.5404 H 0 0 0 0 0 0 0.1076 -10.2250 4.8064 H 0 0 0 0 0 0 -2.1631 -9.7402 2.8201 H 0 0 0 0 0 0 -0.5358 -10.2793 2.4187 H 0 0 0 0 0 0 -1.5909 -11.3076 3.3796 H 0 0 0 0 0 0 1.8063 -8.6481 4.7430 H 0 0 0 0 0 0 2.6245 -6.3880 4.3339 H 0 0 0 0 0 0 -1.3816 -5.1440 3.2403 H 0 0 0 0 0 0 -2.1879 -7.4315 3.6496 H 0 0 0 0 0 0 0.3831 -3.6461 3.0393 H 0 0 0 0 0 0 3.0970 -2.0112 2.6170 H 0 0 0 0 0 0 2.5352 -1.4928 4.2063 H 0 0 0 0 0 0 -1.2073 -0.3009 2.5216 H 0 0 0 0 0 0 -0.6765 -0.8977 0.9550 H 0 0 0 0 0 0 -1.3276 5.1863 2.2293 H 0 0 0 0 0 0 -2.3378 4.6417 0.9040 H 0 0 0 0 0 0 0.3383 6.1334 0.7098 H 0 0 0 0 0 0 -1.2086 6.7453 0.2036 H 0 0 0 0 0 0 0.2921 5.9975 -1.7183 H 0 0 0 0 0 0 -1.2774 5.2490 -1.7144 H 0 0 0 0 0 0 1.3522 3.9229 -0.8457 H 0 0 0 0 0 0 0.3472 3.4884 -2.2143 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 34 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 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03381926 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > -15.6339 > 8.76327e-05 > 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 > ZINC03381926-814 $$$$ ZINC03381928 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -6.0330 0.0315 -2.1715 C 0 0 0 0 0 0 -5.5432 -0.7734 -0.9585 C 0 0 0 0 0 0 -5.4254 -2.2707 -1.2794 C 0 0 0 0 0 0 -4.2366 -0.2161 -0.4104 C 0 0 0 0 0 0 -4.1829 0.3024 0.8998 C 0 0 0 0 0 0 -2.9794 0.8209 1.4153 C 0 0 0 0 0 0 -1.8073 0.8330 0.6216 C 0 0 0 0 0 0 -1.8633 0.3057 -0.6859 C 0 0 0 0 0 0 -3.0674 -0.2121 -1.1997 C 0 0 0 0 0 0 -0.5502 1.3246 1.0674 N 0 0 0 0 0 0 -0.2356 2.0660 2.1452 C 0 0 0 0 0 0 -1.0456 2.4712 2.9755 O 0 0 0 0 0 0 1.2443 2.4234 2.3177 C 0 0 0 0 0 0 2.0072 1.9369 1.2140 O 0 0 0 0 0 0 3.3252 2.1522 1.1909 C 0 0 0 0 0 0 3.9655 2.7490 2.0578 O 0 0 0 0 0 0 3.9852 1.5664 -0.0595 C 0 0 0 0 0 0 5.4299 1.7961 -0.0442 N 0 0 0 0 0 0 6.0127 2.8982 -0.5169 C 0 0 0 0 0 0 5.4529 3.7997 -1.1395 O 0 0 0 0 0 0 7.4898 2.9243 -0.1369 C 0 0 2 0 0 0 7.5318 3.5947 0.7230 H 0 0 0 0 0 0 8.4633 3.4903 -1.1992 C 0 0 0 0 0 0 8.9695 2.4448 -2.1984 C 0 0 0 0 0 0 9.5772 1.2570 -1.4476 C 0 0 0 0 0 0 8.4969 0.5457 -0.6260 C 0 0 0 0 0 0 7.7449 1.4799 0.3611 C 0 0 2 0 0 0 8.2482 1.4980 1.3282 H 0 0 0 0 0 0 6.3108 0.9699 0.5253 C 0 0 0 0 0 0 6.0403 -0.0976 1.0735 O 0 0 0 0 0 0 -5.3337 -0.0275 -3.0055 H 0 0 0 0 0 0 -6.9979 -0.3349 -2.5227 H 0 0 0 0 0 0 -6.1550 1.0845 -1.9153 H 0 0 0 0 0 0 -6.3002 -0.6710 -0.1792 H 0 0 0 0 0 0 -5.1211 -2.8345 -0.3969 H 0 0 0 0 0 0 -6.3798 -2.6768 -1.6156 H 0 0 0 0 0 0 -4.6915 -2.4601 -2.0628 H 0 0 0 0 0 0 -5.0652 0.3056 1.5230 H 0 0 0 0 0 0 -2.9838 1.1977 2.4266 H 0 0 0 0 0 0 -0.9835 0.2966 -1.3123 H 0 0 0 0 0 0 -3.0900 -0.6071 -2.2046 H 0 0 0 0 0 0 0.2434 1.1267 0.4772 H 0 0 0 0 0 0 1.3365 3.5082 2.3979 H 0 0 0 0 0 0 1.6025 1.9887 3.2528 H 0 0 0 0 0 0 3.7772 0.4971 -0.1071 H 0 0 0 0 0 0 3.5431 2.0237 -0.9454 H 0 0 0 0 0 0 7.9996 4.3192 -1.7370 H 0 0 0 0 0 0 9.3218 3.9237 -0.6848 H 0 0 0 0 0 0 8.1560 2.1108 -2.8445 H 0 0 0 0 0 0 9.7178 2.8944 -2.8527 H 0 0 0 0 0 0 10.0211 0.5566 -2.1566 H 0 0 0 0 0 0 10.3869 1.5937 -0.7982 H 0 0 0 0 0 0 8.9428 -0.2802 -0.0697 H 0 0 0 0 0 0 7.7991 0.0793 -1.3252 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 34 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 11 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03381928 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > -23.6251 > 5.89642e-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 > ZINC03381928-815 $$$$ ZINC03382688 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 4.7700 3.6802 1.0801 C 0 0 0 0 0 0 3.9237 2.5604 0.4725 C 0 0 0 0 0 0 2.7154 2.4661 1.2108 O 0 0 0 0 0 0 1.7879 1.5118 0.8459 C 0 0 0 0 0 0 1.9661 0.6183 -0.2385 C 0 0 0 0 0 0 0.9777 -0.3313 -0.5557 C 0 0 0 0 0 0 -0.2104 -0.4087 0.2048 C 0 0 0 0 0 0 -0.3867 0.4821 1.2861 C 0 0 0 0 0 0 0.6026 1.4429 1.6131 C 0 0 0 0 0 0 0.4816 2.3370 2.6572 O 0 0 0 0 0 0 -0.6957 2.3022 3.4490 C 0 0 0 0 0 0 -1.2764 -1.4033 -0.1009 C 0 0 0 0 0 0 -2.3078 -1.5264 0.5655 O 0 0 0 0 0 0 -0.9979 -2.1636 -1.1831 O 0 0 0 0 0 0 -1.8906 -3.1837 -1.6351 C 0 0 1 0 0 0 -2.9236 -2.8327 -1.5843 H 0 0 0 0 0 0 -1.5702 -3.4591 -3.1143 C 0 0 0 0 0 0 -1.7592 -4.4468 -0.7564 C 0 0 0 0 0 0 -1.1076 -5.4097 -1.1577 O 0 0 0 0 0 0 -2.3784 -4.4026 0.4356 N 0 0 0 0 0 0 -2.4359 -5.3929 1.4496 C 0 0 0 0 0 0 -2.6303 -4.9531 2.7745 C 0 0 0 0 0 0 -2.7174 -5.8835 3.8260 C 0 0 0 0 0 0 -2.6222 -7.2626 3.5599 C 0 0 0 0 0 0 -2.4427 -7.7239 2.2340 C 0 0 0 0 0 0 -2.3567 -6.7805 1.1846 C 0 0 0 0 0 0 -2.3589 -9.1768 1.9107 C 0 0 0 0 0 0 -2.3167 -9.6195 0.7645 O 0 0 0 0 0 0 -2.3225 -10.1618 3.0742 C 0 0 0 0 0 0 5.7131 3.7929 0.5456 H 0 0 0 0 0 0 4.2423 4.6331 1.0374 H 0 0 0 0 0 0 4.9980 3.4713 2.1255 H 0 0 0 0 0 0 4.4735 1.6191 0.5189 H 0 0 0 0 0 0 3.7143 2.7862 -0.5742 H 0 0 0 0 0 0 2.8570 0.6397 -0.8463 H 0 0 0 0 0 0 1.1489 -0.9986 -1.3885 H 0 0 0 0 0 0 -1.2982 0.4135 1.8598 H 0 0 0 0 0 0 -0.6305 3.0684 4.2214 H 0 0 0 0 0 0 -1.5843 2.5115 2.8521 H 0 0 0 0 0 0 -0.8117 1.3398 3.9492 H 0 0 0 0 0 0 -1.7249 -2.5678 -3.7217 H 0 0 0 0 0 0 -0.5339 -3.7747 -3.2426 H 0 0 0 0 0 0 -2.2072 -4.2492 -3.5135 H 0 0 0 0 0 0 -2.7558 -3.4944 0.6770 H 0 0 0 0 0 0 -2.7051 -3.8980 2.9965 H 0 0 0 0 0 0 -2.8589 -5.5375 4.8397 H 0 0 0 0 0 0 -2.6969 -7.9518 4.3880 H 0 0 0 0 0 0 -2.2329 -7.1381 0.1715 H 0 0 0 0 0 0 -3.2598 -10.1290 3.6284 H 0 0 0 0 0 0 -2.1791 -11.1755 2.7006 H 0 0 0 0 0 0 -1.4990 -9.9246 3.7470 H 0 0 0 0 0 0 1 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 12 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 11 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 17 1 0 0 0 15 18 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 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 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 47 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 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 > ZINC03382688 > 15_S_14_18_17_16 > -1.62468 > 7.83171e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03382688-816 $$$$ ZINC03382875 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 7.5180 11.8395 6.1393 C 0 0 0 0 0 0 7.0532 10.4573 5.6778 C 0 0 0 0 0 0 8.0774 9.8888 4.8768 O 0 0 0 0 0 0 7.8825 8.6299 4.3459 C 0 0 0 0 0 0 6.7073 7.8658 4.5495 C 0 0 0 0 0 0 6.5746 6.5874 3.9774 C 0 0 0 0 0 0 7.6143 6.0449 3.1889 C 0 0 0 0 0 0 8.7855 6.8072 2.9876 C 0 0 0 0 0 0 8.9288 8.0962 3.5594 C 0 0 0 0 0 0 10.0503 8.8831 3.3943 O 0 0 0 0 0 0 11.1258 8.3777 2.6182 C 0 0 0 0 0 0 7.5081 4.6943 2.5672 C 0 0 0 0 0 0 8.3990 4.1824 1.8878 O 0 0 0 0 0 0 6.3397 4.0957 2.8180 O 0 0 0 0 0 0 6.0982 2.7951 2.3012 C 0 0 0 0 0 0 4.6796 2.3307 2.6688 C 0 0 0 0 0 0 4.0939 2.9604 3.5604 O 0 0 0 0 0 0 4.0571 1.1721 1.9289 C 0 0 0 0 0 0 2.6877 1.0239 1.8782 C 0 0 0 0 0 0 2.0748 -0.0269 1.1858 N 0 0 0 0 0 0 2.8479 -0.9673 0.4655 C 0 0 0 0 0 0 2.3214 -1.8912 -0.1601 O 0 0 0 0 0 0 4.2406 -0.8106 0.5017 N 0 0 0 0 0 0 4.9092 0.1990 1.2182 C 0 0 0 0 0 0 6.1437 0.2115 1.2304 O 0 0 0 0 0 0 5.0707 -1.7689 -0.2078 C 0 0 0 0 0 0 0.6343 -0.2492 1.1417 C 0 0 0 0 0 0 -0.0572 0.2669 -0.1432 C 0 0 0 0 0 0 0.1754 1.7659 -0.3951 C 0 0 0 0 0 0 -1.5588 -0.0491 -0.1088 C 0 0 0 0 0 0 1.8220 1.9308 2.4836 N 0 0 0 0 0 0 8.4368 11.7660 6.7215 H 0 0 0 0 0 0 7.7147 12.4883 5.2856 H 0 0 0 0 0 0 6.7626 12.3198 6.7608 H 0 0 0 0 0 0 6.1300 10.5536 5.1044 H 0 0 0 0 0 0 6.8554 9.8281 6.5470 H 0 0 0 0 0 0 5.8880 8.2384 5.1439 H 0 0 0 0 0 0 5.6645 6.0314 4.1549 H 0 0 0 0 0 0 9.5721 6.3808 2.3839 H 0 0 0 0 0 0 11.5350 7.4637 3.0506 H 0 0 0 0 0 0 10.8199 8.1875 1.5886 H 0 0 0 0 0 0 11.9268 9.1163 2.5920 H 0 0 0 0 0 0 6.8286 2.1010 2.7190 H 0 0 0 0 0 0 6.2126 2.8040 1.2163 H 0 0 0 0 0 0 5.8219 -1.2138 -0.7728 H 0 0 0 0 0 0 5.5322 -2.4087 0.5458 H 0 0 0 0 0 0 4.4830 -2.3606 -0.9095 H 0 0 0 0 0 0 0.1988 0.1923 2.0357 H 0 0 0 0 0 0 0.4708 -1.3208 1.2784 H 0 0 0 0 0 0 0.3606 -0.2729 -0.9945 H 0 0 0 0 0 0 1.2357 1.9929 -0.5061 H 0 0 0 0 0 0 -0.3187 2.0904 -1.3113 H 0 0 0 0 0 0 -0.2124 2.3736 0.4224 H 0 0 0 0 0 0 -2.0477 0.2571 -1.0343 H 0 0 0 0 0 0 -1.7316 -1.1194 0.0108 H 0 0 0 0 0 0 -2.0565 0.4626 0.7155 H 0 0 0 0 0 0 0.8220 1.7984 2.5076 H 0 0 0 0 0 0 2.1979 2.6248 3.1279 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 12 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 11 40 1 0 0 0 11 41 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 15 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 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 30 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC03382875 > 29.5103 > 0.000117865 > 1 > ZINC03382875-817 $$$$ ZINC03385704 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -6.3106 -1.2838 -4.0370 C 0 0 0 0 0 0 -6.2549 -0.9288 -2.5408 C 0 0 2 0 0 0 -7.1559 -0.3571 -2.3082 H 0 0 0 0 0 0 -5.0256 -0.0666 -2.1779 C 0 0 0 0 0 0 -4.1336 0.1162 -3.0056 O 0 0 0 0 0 0 -5.0092 0.4527 -0.9404 N 0 0 0 0 0 0 -3.9889 1.1912 -0.2894 C 0 0 0 0 0 0 -3.0567 2.0068 -0.9726 C 0 0 0 0 0 0 -2.0717 2.7266 -0.2604 C 0 0 0 0 0 0 -2.0393 2.6227 1.1487 C 0 0 0 0 0 0 -2.9745 1.8240 1.8345 C 0 0 0 0 0 0 -3.9609 1.1045 1.1189 C 0 0 0 0 0 0 -4.9155 0.3051 1.7119 O 0 0 0 0 0 0 -4.8597 0.1097 3.1163 C 0 0 0 0 0 0 -1.0969 3.5769 -0.9736 N 0 3 0 0 0 0 -1.2010 3.6889 -2.1904 O 0 0 0 0 0 0 -0.2296 4.1391 -0.3119 O 0 5 0 0 0 0 -6.2305 -2.1581 -1.8110 O 0 0 0 0 0 0 -6.6730 -2.2366 -0.5315 C 0 0 0 0 0 0 -7.1383 -1.2585 0.0570 O 0 0 0 0 0 0 -6.5165 -3.6100 0.0582 C 0 0 0 0 0 0 -6.1479 -4.6895 -0.7840 C 0 0 0 0 0 0 -5.9921 -5.9928 -0.2805 C 0 0 0 0 0 0 -6.2012 -6.2531 1.0910 C 0 0 0 0 0 0 -6.5656 -5.1870 1.9328 C 0 0 0 0 0 0 -6.7291 -3.8643 1.4435 C 0 0 0 0 0 0 -7.0724 -2.8152 2.2749 O 0 0 0 0 0 0 -7.4275 -3.0891 3.6225 C 0 0 0 0 0 0 -6.0706 -7.4944 1.6751 O 0 0 0 0 0 0 -5.6968 -8.5879 0.8496 C 0 0 0 0 0 0 -5.4460 -1.8783 -4.3349 H 0 0 0 0 0 0 -7.2072 -1.8572 -4.2704 H 0 0 0 0 0 0 -6.3214 -0.3843 -4.6536 H 0 0 0 0 0 0 -5.7543 0.1364 -0.3264 H 0 0 0 0 0 0 -3.0883 2.0941 -2.0487 H 0 0 0 0 0 0 -1.2939 3.1657 1.7121 H 0 0 0 0 0 0 -2.9151 1.7822 2.9112 H 0 0 0 0 0 0 -3.9108 -0.3339 3.4204 H 0 0 0 0 0 0 -5.0131 1.0452 3.6555 H 0 0 0 0 0 0 -5.6536 -0.5754 3.4130 H 0 0 0 0 0 0 -5.9804 -4.5381 -1.8403 H 0 0 0 0 0 0 -5.7110 -6.7743 -0.9697 H 0 0 0 0 0 0 -6.7102 -5.4225 2.9753 H 0 0 0 0 0 0 -7.7470 -2.1642 4.1024 H 0 0 0 0 0 0 -8.2576 -3.7943 3.6834 H 0 0 0 0 0 0 -6.5781 -3.4753 4.1872 H 0 0 0 0 0 0 -6.4352 -8.7672 0.0669 H 0 0 0 0 0 0 -4.7183 -8.4280 0.3949 H 0 0 0 0 0 0 -5.6342 -9.4914 1.4561 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 18 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 15 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 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 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 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 29 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 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03385704 > 2_R_18_4_1_3 > 7.61776 > 6.60425e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03385704-818 $$$$ ZINC03386064 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.7430 -0.4947 0.2015 C 0 0 0 0 0 0 0.1063 0.5342 0.9605 C 0 0 0 0 0 0 0.0182 0.3232 2.4822 C 0 0 0 0 0 0 1.5471 0.5532 0.4334 C 0 0 0 0 0 0 2.4605 -0.4152 0.9049 C 0 0 0 0 0 0 3.7922 -0.4239 0.4614 C 0 0 0 0 0 0 4.2239 0.5259 -0.4774 C 0 0 0 0 0 0 3.3324 1.4904 -0.9949 C 0 0 0 0 0 0 1.9874 1.5127 -0.5233 C 0 0 0 0 0 0 1.0476 2.4313 -1.0534 N 0 0 0 0 0 0 0.9458 3.7275 -0.7183 C 0 0 0 0 0 0 1.7682 4.3136 -0.0175 O 0 0 0 0 0 0 -0.2571 4.4992 -1.2820 C 0 0 0 0 0 0 -1.4670 4.1077 -0.6315 O 0 0 0 0 0 0 -2.1086 2.9717 -0.9734 C 0 0 0 0 0 0 -1.7281 2.2310 -1.8829 O 0 0 0 0 0 0 -3.2900 2.6816 -0.1131 C 0 0 0 0 0 0 -3.6737 3.5402 0.9452 C 0 0 0 0 0 0 -4.7872 3.2289 1.7511 C 0 0 0 0 0 0 -5.5326 2.0553 1.5116 C 0 0 0 0 0 0 -5.1548 1.1961 0.4578 C 0 0 0 0 0 0 -4.0420 1.5082 -0.3477 C 0 0 0 0 0 0 -6.7008 1.7342 2.3644 C 0 0 0 0 0 0 -7.4008 0.7318 2.2270 O 0 0 0 0 0 0 3.8597 2.4660 -2.0529 C 0 0 0 0 0 0 4.9098 3.4169 -1.4587 C 0 0 0 0 0 0 4.4004 1.7300 -3.2902 C 0 0 0 0 0 0 -0.3584 -1.5056 0.3394 H 0 0 0 0 0 0 -1.7782 -0.4812 0.5435 H 0 0 0 0 0 0 -0.7481 -0.2860 -0.8687 H 0 0 0 0 0 0 -0.3409 1.5121 0.7986 H 0 0 0 0 0 0 0.3496 -0.6687 2.7870 H 0 0 0 0 0 0 0.6243 1.0590 3.0122 H 0 0 0 0 0 0 -1.0093 0.4373 2.8289 H 0 0 0 0 0 0 2.1501 -1.1649 1.6161 H 0 0 0 0 0 0 4.4833 -1.1635 0.8387 H 0 0 0 0 0 0 5.2508 0.5024 -0.8098 H 0 0 0 0 0 0 0.2641 2.0386 -1.5610 H 0 0 0 0 0 0 -0.1061 5.5646 -1.1060 H 0 0 0 0 0 0 -0.3167 4.3714 -2.3645 H 0 0 0 0 0 0 -3.1182 4.4437 1.1540 H 0 0 0 0 0 0 -5.0623 3.8977 2.5548 H 0 0 0 0 0 0 -5.7187 0.2933 0.2647 H 0 0 0 0 0 0 -3.7664 0.8360 -1.1488 H 0 0 0 0 0 0 -6.9028 2.4683 3.1447 H 0 0 0 0 0 0 3.0476 3.0908 -2.4169 H 0 0 0 0 0 0 5.7866 2.8794 -1.0980 H 0 0 0 0 0 0 5.2462 4.1448 -2.1969 H 0 0 0 0 0 0 4.4937 3.9723 -0.6169 H 0 0 0 0 0 0 3.6353 1.0845 -3.7227 H 0 0 0 0 0 0 4.7083 2.4363 -4.0614 H 0 0 0 0 0 0 5.2638 1.1086 -3.0536 H 0 0 0 0 0 0 1 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 37 1 0 0 0 8 9 1 0 0 0 8 25 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 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 2 0 0 0 23 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03386064 > 2.5151 > 5.08874e-05 > 1 > ZINC03386064-819 $$$$ ZINC03387610 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -6.5224 -6.6925 -3.3949 C 0 0 0 0 0 0 -6.4452 -5.6073 -2.3316 C 0 0 0 0 0 0 -7.2202 -4.4325 -2.4738 C 0 0 0 0 0 0 -7.1383 -3.4323 -1.4764 C 0 0 0 0 0 0 -6.2962 -3.5905 -0.3559 C 0 0 0 0 0 0 -5.5226 -4.7666 -0.2353 C 0 0 0 0 0 0 -5.5871 -5.7811 -1.2204 C 0 0 0 0 0 0 -4.8473 -6.9449 -1.1618 O 0 0 0 0 0 0 -3.9544 -7.1314 -0.0734 C 0 0 0 0 0 0 -6.2372 -2.5041 0.6592 C 0 0 0 0 0 0 -6.8950 -1.4641 0.5835 O 0 0 0 0 0 0 -5.3670 -2.7536 1.6638 O 0 0 0 0 0 0 -5.1229 -1.7973 2.6990 C 0 0 1 0 0 0 -6.0451 -1.2821 2.9763 H 0 0 0 0 0 0 -4.6382 -2.5728 3.9362 C 0 0 0 0 0 0 -4.1025 -0.7410 2.2189 C 0 0 0 0 0 0 -2.9836 -0.6844 2.7276 O 0 0 0 0 0 0 -4.5169 0.0849 1.2458 N 0 0 0 0 0 0 -3.7699 1.0390 0.5121 C 0 0 0 0 0 0 -2.6977 1.7761 1.0658 C 0 0 0 0 0 0 -1.9994 2.7254 0.2870 C 0 0 0 0 0 0 -2.3976 2.9297 -1.0536 C 0 0 0 0 0 0 -3.4738 2.2076 -1.6049 C 0 0 0 0 0 0 -4.1723 1.2568 -0.8230 C 0 0 0 0 0 0 -5.2365 0.5093 -1.2846 O 0 0 0 0 0 0 -5.5811 0.6015 -2.6587 C 0 0 0 0 0 0 -0.8784 3.4948 0.8641 N 0 3 0 0 0 0 -0.6105 3.3338 2.0500 O 0 0 0 0 0 0 -0.2707 4.2671 0.1291 O 0 5 0 0 0 0 -8.0178 -4.3222 -3.5948 O 0 0 0 0 0 0 -8.8245 -3.1631 -3.7446 C 0 0 0 0 0 0 -5.7584 -6.5235 -4.1530 H 0 0 0 0 0 0 -6.3672 -7.6822 -2.9659 H 0 0 0 0 0 0 -7.4955 -6.7071 -3.8851 H 0 0 0 0 0 0 -7.7164 -2.5240 -1.5552 H 0 0 0 0 0 0 -4.8756 -4.8797 0.6205 H 0 0 0 0 0 0 -3.1911 -6.3525 -0.0449 H 0 0 0 0 0 0 -4.4858 -7.1548 0.8789 H 0 0 0 0 0 0 -3.4439 -8.0875 -0.1881 H 0 0 0 0 0 0 -3.7242 -3.1283 3.7220 H 0 0 0 0 0 0 -4.4270 -1.8968 4.7655 H 0 0 0 0 0 0 -5.3913 -3.2852 4.2722 H 0 0 0 0 0 0 -5.4268 -0.1305 0.8513 H 0 0 0 0 0 0 -2.4024 1.6233 2.0938 H 0 0 0 0 0 0 -1.8766 3.6520 -1.6660 H 0 0 0 0 0 0 -3.7448 2.4042 -2.6308 H 0 0 0 0 0 0 -6.3943 -0.0929 -2.8708 H 0 0 0 0 0 0 -5.9266 1.6034 -2.9164 H 0 0 0 0 0 0 -4.7415 0.3308 -3.3006 H 0 0 0 0 0 0 -9.3978 -3.2420 -4.6681 H 0 0 0 0 0 0 -9.5357 -3.0630 -2.9235 H 0 0 0 0 0 0 -8.2164 -2.2599 -3.8110 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 30 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 10 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 9 37 1 0 0 0 9 38 1 0 0 0 9 39 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 15 1 0 0 0 13 16 1 0 0 0 15 40 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 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 27 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 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03387610 > 13_S_12_16_15_14 > -14.1952 > 4.10667e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC03387610-820 $$$$ ZINC03387611 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -5.8598 -7.3718 2.0577 C 0 0 0 0 0 0 -6.0431 -6.0400 1.3456 C 0 0 0 0 0 0 -6.6961 -4.9756 2.0101 C 0 0 0 0 0 0 -6.8577 -3.7425 1.3353 C 0 0 0 0 0 0 -6.3842 -3.5672 0.0182 C 0 0 0 0 0 0 -5.7430 -4.6446 -0.6332 C 0 0 0 0 0 0 -5.5691 -5.8876 0.0214 C 0 0 0 0 0 0 -4.9583 -6.9768 -0.5667 O 0 0 0 0 0 0 -4.4508 -6.8441 -1.8864 C 0 0 0 0 0 0 -6.5678 -2.2469 -0.6430 C 0 0 0 0 0 0 -7.1225 -1.2864 -0.1047 O 0 0 0 0 0 0 -6.0400 -2.1904 -1.8867 O 0 0 0 0 0 0 -6.0596 -0.9843 -2.6553 C 0 0 2 0 0 0 -6.9957 -0.4428 -2.5033 H 0 0 0 0 0 0 -5.9940 -1.3841 -4.1396 C 0 0 0 0 0 0 -4.8925 -0.0640 -2.2328 C 0 0 0 0 0 0 -3.9680 0.1619 -3.0126 O 0 0 0 0 0 0 -4.9651 0.4574 -0.9985 N 0 0 0 0 0 0 -3.9912 1.2034 -0.2901 C 0 0 0 0 0 0 -3.0903 2.0946 -0.9173 C 0 0 0 0 0 0 -2.1501 2.8222 -0.1544 C 0 0 0 0 0 0 -2.1321 2.6481 1.2481 C 0 0 0 0 0 0 -3.0369 1.7718 1.8781 C 0 0 0 0 0 0 -3.9783 1.0436 1.1121 C 0 0 0 0 0 0 -4.8989 0.1673 1.6496 O 0 0 0 0 0 0 -4.8257 -0.1221 3.0375 C 0 0 0 0 0 0 -1.2075 3.7524 -0.8088 N 0 3 0 0 0 0 -1.3030 3.9228 -2.0195 O 0 0 0 0 0 0 -0.3755 4.3186 -0.1065 O 0 5 0 0 0 0 -7.1462 -5.2015 3.2952 O 0 0 0 0 0 0 -7.8337 -4.1575 3.9688 C 0 0 0 0 0 0 -6.7042 -8.0260 1.8428 H 0 0 0 0 0 0 -4.9470 -7.8730 1.7364 H 0 0 0 0 0 0 -5.7901 -7.2448 3.1377 H 0 0 0 0 0 0 -7.3464 -2.9087 1.8162 H 0 0 0 0 0 0 -5.3855 -4.5061 -1.6415 H 0 0 0 0 0 0 -3.6826 -6.0717 -1.9430 H 0 0 0 0 0 0 -3.9933 -7.7853 -2.1910 H 0 0 0 0 0 0 -5.2458 -6.6194 -2.5987 H 0 0 0 0 0 0 -5.9992 -0.5041 -4.7838 H 0 0 0 0 0 0 -5.0860 -1.9478 -4.3578 H 0 0 0 0 0 0 -6.8466 -2.0034 -4.4168 H 0 0 0 0 0 0 -5.7309 0.1157 -0.4268 H 0 0 0 0 0 0 -3.1133 2.2316 -1.9887 H 0 0 0 0 0 0 -1.4210 3.1961 1.8497 H 0 0 0 0 0 0 -2.9890 1.6784 2.9521 H 0 0 0 0 0 0 -5.5761 -0.8727 3.2863 H 0 0 0 0 0 0 -3.8508 -0.5284 3.3104 H 0 0 0 0 0 0 -5.0316 0.7632 3.6404 H 0 0 0 0 0 0 -8.1318 -4.5042 4.9581 H 0 0 0 0 0 0 -7.1959 -3.2831 4.1050 H 0 0 0 0 0 0 -8.7398 -3.8669 3.4353 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 30 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 10 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 9 37 1 0 0 0 9 38 1 0 0 0 9 39 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 15 1 0 0 0 13 16 1 0 0 0 15 40 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 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 27 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 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03387611 > 13_R_12_16_15_14 > -14.1903 > 0.000157996 > 1 > 13_R_12_16_15_14 > 13_R_12_16_15_14 > ZINC03387611-821 $$$$ ZINC03387614 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.6907 2.5735 1.9077 C 0 0 0 0 0 0 1.0102 1.1905 1.3601 C 0 0 0 0 0 0 0.4301 0.0496 1.9621 C 0 0 0 0 0 0 0.7359 -1.2307 1.4423 C 0 0 0 0 0 0 1.6071 -1.3796 0.3428 C 0 0 0 0 0 0 2.1849 -0.2286 -0.2389 C 0 0 0 0 0 0 1.8962 1.0623 0.2649 C 0 0 0 0 0 0 2.4392 2.2197 -0.2555 O 0 0 0 0 0 0 3.3671 2.1168 -1.3256 C 0 0 0 0 0 0 1.8984 -2.7468 -0.1693 C 0 0 0 0 0 0 1.4625 -3.7782 0.3496 O 0 0 0 0 0 0 2.6949 -2.7486 -1.2616 O 0 0 0 0 0 0 3.0945 -3.9631 -1.8994 C 0 0 1 0 0 0 2.2559 -4.6613 -1.9458 H 0 0 0 0 0 0 3.4868 -3.6188 -3.3466 C 0 0 0 0 0 0 4.2453 -4.6323 -1.1163 C 0 0 0 0 0 0 5.4010 -4.5418 -1.5274 O 0 0 0 0 0 0 3.8915 -5.2855 0.0041 N 0 0 0 0 0 0 4.7007 -5.9881 0.9351 C 0 0 0 0 0 0 4.1726 -6.1894 2.2269 C 0 0 0 0 0 0 4.9074 -6.8929 3.2014 C 0 0 0 0 0 0 6.1856 -7.4177 2.8968 C 0 0 0 0 0 0 6.7057 -7.2264 1.5972 C 0 0 0 0 0 0 5.9724 -6.5220 0.6226 C 0 0 0 0 0 0 6.9938 -8.1688 3.9009 C 0 0 0 0 0 0 8.0933 -8.6623 3.6563 O 0 0 0 0 0 0 6.4171 -8.3268 5.3036 C 0 0 0 0 0 0 -0.4089 0.2511 3.0393 O 0 0 0 0 0 0 -1.0060 -0.8788 3.6582 C 0 0 0 0 0 0 1.4165 2.8454 2.6734 H 0 0 0 0 0 0 0.7194 3.3298 1.1236 H 0 0 0 0 0 0 -0.3047 2.6106 2.3494 H 0 0 0 0 0 0 0.3071 -2.1204 1.8779 H 0 0 0 0 0 0 2.8564 -0.3473 -1.0748 H 0 0 0 0 0 0 3.7114 3.1142 -1.5989 H 0 0 0 0 0 0 4.2435 1.5335 -1.0397 H 0 0 0 0 0 0 2.9081 1.6738 -2.2103 H 0 0 0 0 0 0 3.8225 -4.5062 -3.8843 H 0 0 0 0 0 0 2.6423 -3.1987 -3.8923 H 0 0 0 0 0 0 4.2978 -2.8898 -3.3740 H 0 0 0 0 0 0 2.9193 -5.1680 0.2627 H 0 0 0 0 0 0 3.1988 -5.7978 2.4849 H 0 0 0 0 0 0 4.4697 -7.0194 4.1803 H 0 0 0 0 0 0 7.6780 -7.6230 1.3383 H 0 0 0 0 0 0 6.4051 -6.4093 -0.3606 H 0 0 0 0 0 0 6.2380 -7.3504 5.7525 H 0 0 0 0 0 0 5.4809 -8.8828 5.2686 H 0 0 0 0 0 0 7.1173 -8.8722 5.9361 H 0 0 0 0 0 0 -1.6354 -0.5450 4.4831 H 0 0 0 0 0 0 -1.6412 -1.4266 2.9608 H 0 0 0 0 0 0 -0.2534 -1.5521 4.0705 H 0 0 0 0 0 0 1 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 28 1 0 0 0 4 5 1 0 0 0 4 33 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 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 11 2 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 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 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 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 > ZINC03387614 > 13_S_12_16_15_14 > -6.83924 > 8.15892e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC03387614-822 $$$$ ZINC03387616 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.7492 10.3416 -3.4812 C 0 0 0 0 0 0 -1.2881 9.3543 -2.4568 C 0 0 0 0 0 0 -2.6856 9.2316 -2.2756 C 0 0 0 0 0 0 -3.1757 8.3074 -1.3225 C 0 0 0 0 0 0 -2.2937 7.5186 -0.5548 C 0 0 0 0 0 0 -0.8996 7.6677 -0.7385 C 0 0 0 0 0 0 -0.3857 8.5837 -1.6870 C 0 0 0 0 0 0 0.9641 8.7724 -1.9055 O 0 0 0 0 0 0 1.8942 8.0387 -1.1221 C 0 0 0 0 0 0 -2.8576 6.5496 0.4257 C 0 0 0 0 0 0 -4.0607 6.4324 0.6563 O 0 0 0 0 0 0 -1.9075 5.7985 1.0156 O 0 0 0 0 0 0 -2.2424 4.7760 1.9568 C 0 0 2 0 0 0 -3.2013 4.3133 1.7138 H 0 0 0 0 0 0 -2.3086 5.3809 3.3722 C 0 0 0 0 0 0 -1.1916 3.6553 1.8632 C 0 0 0 0 0 0 -1.0646 2.8620 2.7936 O 0 0 0 0 0 0 -0.4625 3.6247 0.7324 N 0 0 0 0 0 0 0.5895 2.7566 0.3346 C 0 0 0 0 0 0 0.9055 1.5418 0.9879 C 0 0 0 0 0 0 1.9620 0.7346 0.5222 C 0 0 0 0 0 0 2.7206 1.1208 -0.6076 C 0 0 0 0 0 0 2.3954 2.3296 -1.2619 C 0 0 0 0 0 0 1.3396 3.1371 -0.7974 C 0 0 0 0 0 0 3.8467 0.2915 -1.1265 C 0 0 0 0 0 0 4.5223 0.6039 -2.1056 O 0 0 0 0 0 0 4.1691 -1.0084 -0.3979 C 0 0 0 0 0 0 -3.5032 10.0319 -3.0474 O 0 0 0 0 0 0 -4.9092 9.9416 -2.8683 C 0 0 0 0 0 0 -0.6069 11.3168 -3.0166 H 0 0 0 0 0 0 0.2057 10.0140 -3.8913 H 0 0 0 0 0 0 -1.4332 10.4586 -4.3215 H 0 0 0 0 0 0 -4.2370 8.1857 -1.1646 H 0 0 0 0 0 0 -0.2255 7.0761 -0.1403 H 0 0 0 0 0 0 2.9068 8.3191 -1.4121 H 0 0 0 0 0 0 1.7837 8.2601 -0.0597 H 0 0 0 0 0 0 1.7921 6.9646 -1.2827 H 0 0 0 0 0 0 -3.0660 6.1623 3.4326 H 0 0 0 0 0 0 -2.5660 4.6223 4.1126 H 0 0 0 0 0 0 -1.3519 5.8158 3.6628 H 0 0 0 0 0 0 -0.6759 4.3824 0.1023 H 0 0 0 0 0 0 0.3497 1.2001 1.8480 H 0 0 0 0 0 0 2.1718 -0.1832 1.0510 H 0 0 0 0 0 0 2.9594 2.6432 -2.1299 H 0 0 0 0 0 0 1.1170 4.0549 -1.3224 H 0 0 0 0 0 0 3.3105 -1.6788 -0.4199 H 0 0 0 0 0 0 5.0085 -1.5092 -0.8798 H 0 0 0 0 0 0 4.4387 -0.8060 0.6382 H 0 0 0 0 0 0 -5.4024 10.6423 -3.5418 H 0 0 0 0 0 0 -5.2782 8.9428 -3.1052 H 0 0 0 0 0 0 -5.1997 10.2043 -1.8502 H 0 0 0 0 0 0 1 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 28 1 0 0 0 4 5 1 0 0 0 4 33 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 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 11 2 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 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 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 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 > ZINC03387616 > 13_R_12_16_15_14 > -4.592 > 4.69533e-05 > 1 > 13_R_12_16_15_14 > 13_R_12_16_15_14 > ZINC03387616-823 $$$$ ZINC03387625 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 5.6180 9.7425 4.4179 C 0 0 0 0 0 0 4.7489 9.6747 3.1711 C 0 0 0 0 0 0 4.0913 10.8409 2.7152 C 0 0 0 0 0 0 3.2847 10.7649 1.5550 C 0 0 0 0 0 0 3.1311 9.5505 0.8539 C 0 0 0 0 0 0 3.7922 8.3938 1.3289 C 0 0 0 0 0 0 4.5952 8.4429 2.4933 C 0 0 0 0 0 0 5.2487 7.3429 3.0108 O 0 0 0 0 0 0 4.9469 6.0577 2.4868 C 0 0 0 0 0 0 2.2682 9.5240 -0.3607 C 0 0 0 0 0 0 1.6493 10.5013 -0.7806 O 0 0 0 0 0 0 2.2283 8.3101 -0.9441 O 0 0 0 0 0 0 1.4096 8.0619 -2.0915 C 0 0 1 0 0 0 0.4754 8.6247 -2.0329 H 0 0 0 0 0 0 2.1677 8.4541 -3.3741 C 0 0 0 0 0 0 1.0163 6.5741 -2.1080 C 0 0 0 0 0 0 0.4888 6.0923 -3.1081 O 0 0 0 0 0 0 1.2935 5.8801 -0.9901 N 0 0 0 0 0 0 1.1232 4.5006 -0.7012 C 0 0 0 0 0 0 0.2323 3.6536 -1.4010 C 0 0 0 0 0 0 0.1159 2.2981 -1.0398 C 0 0 0 0 0 0 0.8820 1.7792 0.0219 C 0 0 0 0 0 0 1.7709 2.6133 0.7376 C 0 0 0 0 0 0 1.8760 3.9737 0.3681 C 0 0 0 0 0 0 2.5798 2.0788 1.8511 N 0 3 0 0 0 0 2.4371 0.9002 2.1585 O 0 0 0 0 0 0 3.3590 2.8419 2.4153 O 0 5 0 0 0 0 4.2704 12.0012 3.4408 O 0 0 0 0 0 0 3.6263 13.1870 2.9983 C 0 0 0 0 0 0 5.0145 9.5400 5.3022 H 0 0 0 0 0 0 6.4289 9.0153 4.3816 H 0 0 0 0 0 0 6.0763 10.7245 4.5328 H 0 0 0 0 0 0 2.7695 11.6375 1.1819 H 0 0 0 0 0 0 3.6839 7.4665 0.7910 H 0 0 0 0 0 0 5.2729 5.9614 1.4506 H 0 0 0 0 0 0 5.4728 5.2997 3.0673 H 0 0 0 0 0 0 3.8804 5.8407 2.5556 H 0 0 0 0 0 0 3.0946 7.8891 -3.4761 H 0 0 0 0 0 0 1.5637 8.2627 -4.2620 H 0 0 0 0 0 0 2.4185 9.5148 -3.3769 H 0 0 0 0 0 0 1.7719 6.4344 -0.2963 H 0 0 0 0 0 0 -0.3762 4.0224 -2.2142 H 0 0 0 0 0 0 -0.5646 1.6555 -1.5802 H 0 0 0 0 0 0 0.7850 0.7359 0.2878 H 0 0 0 0 0 0 2.5534 4.6143 0.9125 H 0 0 0 0 0 0 3.9593 13.4733 1.9998 H 0 0 0 0 0 0 2.5411 13.0767 3.0018 H 0 0 0 0 0 0 3.8756 14.0044 3.6747 H 0 0 0 0 0 0 1 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 28 1 0 0 0 4 5 1 0 0 0 4 33 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 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 11 2 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 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 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 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 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 CHG 2 25 1 27 -1 M END > ZINC03387625 > 13_S_12_16_15_14 > -4.50387 > 0.000103166 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC03387625-824 $$$$ ZINC03387638 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.1853 2.8386 1.5469 C 0 0 0 0 0 0 0.6202 1.4453 1.1178 C 0 0 0 0 0 0 0.0495 0.3119 1.7426 C 0 0 0 0 0 0 0.4631 -0.9781 1.3333 C 0 0 0 0 0 0 1.4313 -1.1438 0.3208 C 0 0 0 0 0 0 1.9975 0.0007 -0.2846 C 0 0 0 0 0 0 1.6018 1.3014 0.1095 C 0 0 0 0 0 0 2.1278 2.4540 -0.4383 O 0 0 0 0 0 0 3.1480 2.3389 -1.4195 C 0 0 0 0 0 0 1.8342 -2.5208 -0.0764 C 0 0 0 0 0 0 1.4074 -3.5420 0.4696 O 0 0 0 0 0 0 2.7202 -2.5434 -1.0971 O 0 0 0 0 0 0 3.2378 -3.7694 -1.6170 C 0 0 1 0 0 0 2.4429 -4.5146 -1.6929 H 0 0 0 0 0 0 3.7460 -3.4913 -3.0421 C 0 0 0 0 0 0 4.3431 -4.3245 -0.6926 C 0 0 0 0 0 0 5.5268 -4.1702 -0.9889 O 0 0 0 0 0 0 3.9219 -4.9503 0.4197 N 0 0 0 0 0 0 4.6883 -5.5542 1.4492 C 0 0 0 0 0 0 4.1058 -5.6320 2.7303 C 0 0 0 0 0 0 4.8028 -6.2369 3.7918 C 0 0 0 0 0 0 6.0842 -6.7795 3.5786 C 0 0 0 0 0 0 6.6789 -6.7249 2.2955 C 0 0 0 0 0 0 5.9697 -6.1149 1.2355 C 0 0 0 0 0 0 8.0246 -7.3071 2.0263 C 0 0 0 0 0 0 8.5249 -7.3796 0.9056 O 0 0 0 0 0 0 8.8184 -7.8390 3.2146 C 0 0 0 0 0 0 -0.8874 0.5304 2.7323 O 0 0 0 0 0 0 -1.4743 -0.5920 3.3742 C 0 0 0 0 0 0 0.8280 3.1960 2.3508 H 0 0 0 0 0 0 0.2428 3.5470 0.7208 H 0 0 0 0 0 0 -0.8450 2.8463 1.9017 H 0 0 0 0 0 0 0.0445 -1.8627 1.7888 H 0 0 0 0 0 0 2.7432 -0.1303 -1.0530 H 0 0 0 0 0 0 2.7893 1.8184 -2.3085 H 0 0 0 0 0 0 3.4635 3.3356 -1.7274 H 0 0 0 0 0 0 4.0250 1.8236 -1.0254 H 0 0 0 0 0 0 2.9362 -3.1542 -3.6885 H 0 0 0 0 0 0 4.5175 -2.7201 -3.0436 H 0 0 0 0 0 0 4.1764 -4.3889 -3.4875 H 0 0 0 0 0 0 2.9264 -4.8752 0.5900 H 0 0 0 0 0 0 3.1231 -5.2200 2.9115 H 0 0 0 0 0 0 4.3520 -6.2855 4.7726 H 0 0 0 0 0 0 6.5919 -7.2407 4.4128 H 0 0 0 0 0 0 6.4225 -6.0873 0.2538 H 0 0 0 0 0 0 8.3101 -8.6944 3.6581 H 0 0 0 0 0 0 9.8084 -8.1581 2.8894 H 0 0 0 0 0 0 8.9391 -7.0623 3.9691 H 0 0 0 0 0 0 -2.0194 -1.2169 2.6656 H 0 0 0 0 0 0 -0.7245 -1.1945 3.8886 H 0 0 0 0 0 0 -2.1869 -0.2452 4.1224 H 0 0 0 0 0 0 1 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 28 1 0 0 0 4 5 1 0 0 0 4 33 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 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 11 2 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 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 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 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 > ZINC03387638 > 13_S_12_16_15_14 > -10.3863 > 6.1686e-05 > 1 > 13_S_12_16_15_14 > 13_S_12_16_15_14 > ZINC03387638-825 $$$$ ZINC03387639 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -9.3855 -1.3500 2.4740 C 0 0 0 0 0 0 -8.4791 -0.4569 1.6401 C 0 0 0 0 0 0 -8.8297 0.8988 1.4404 C 0 0 0 0 0 0 -7.9779 1.7212 0.6654 C 0 0 0 0 0 0 -6.7964 1.2071 0.0916 C 0 0 0 0 0 0 -6.4716 -0.1548 0.2884 C 0 0 0 0 0 0 -7.3073 -0.9968 1.0602 C 0 0 0 0 0 0 -7.0415 -2.3331 1.2814 O 0 0 0 0 0 0 -5.9050 -2.9166 0.6609 C 0 0 0 0 0 0 -5.9246 2.1156 -0.7041 C 0 0 0 0 0 0 -6.2080 3.2864 -0.9558 O 0 0 0 0 0 0 -4.7806 1.5224 -1.0971 O 0 0 0 0 0 0 -3.7878 2.2354 -1.8388 C 0 0 2 0 0 0 -3.7666 3.2907 -1.5586 H 0 0 0 0 0 0 -4.0806 2.1118 -3.3459 C 0 0 0 0 0 0 -2.3999 1.6737 -1.4842 C 0 0 0 0 0 0 -1.4323 1.9641 -2.1838 O 0 0 0 0 0 0 -2.3331 0.9009 -0.3848 N 0 0 0 0 0 0 -1.2204 0.2348 0.1928 C 0 0 0 0 0 0 -1.3230 -0.1348 1.5495 C 0 0 0 0 0 0 -0.2682 -0.8159 2.1833 C 0 0 0 0 0 0 0.8960 -1.1433 1.4633 C 0 0 0 0 0 0 1.0127 -0.7941 0.0969 C 0 0 0 0 0 0 -0.0536 -0.1098 -0.5306 C 0 0 0 0 0 0 2.2215 -1.1424 -0.7034 C 0 0 0 0 0 0 2.3158 -0.9527 -1.9143 O 0 0 0 0 0 0 3.4031 -1.7674 0.0304 C 0 0 0 0 0 0 -9.9991 1.3488 2.0191 O 0 0 0 0 0 0 -10.3874 2.6984 1.8073 C 0 0 0 0 0 0 -10.1414 -1.8083 1.8372 H 0 0 0 0 0 0 -8.8247 -2.1437 2.9670 H 0 0 0 0 0 0 -9.8925 -0.7852 3.2560 H 0 0 0 0 0 0 -8.2142 2.7617 0.4992 H 0 0 0 0 0 0 -5.5764 -0.5508 -0.1636 H 0 0 0 0 0 0 -4.9795 -2.4563 1.0094 H 0 0 0 0 0 0 -5.8613 -3.9753 0.9164 H 0 0 0 0 0 0 -5.9613 -2.8430 -0.4260 H 0 0 0 0 0 0 -3.3346 2.6454 -3.9363 H 0 0 0 0 0 0 -4.0733 1.0699 -3.6672 H 0 0 0 0 0 0 -5.0539 2.5345 -3.5947 H 0 0 0 0 0 0 -3.2096 0.8226 0.1070 H 0 0 0 0 0 0 -2.2079 0.1076 2.1203 H 0 0 0 0 0 0 -0.3529 -1.0888 3.2254 H 0 0 0 0 0 0 1.6868 -1.6698 1.9771 H 0 0 0 0 0 0 0.0383 0.1396 -1.5786 H 0 0 0 0 0 0 3.1293 -2.7438 0.4283 H 0 0 0 0 0 0 4.2408 -1.8980 -0.6544 H 0 0 0 0 0 0 3.7260 -1.1240 0.8482 H 0 0 0 0 0 0 -11.3332 2.8837 2.3162 H 0 0 0 0 0 0 -9.6527 3.3936 2.2157 H 0 0 0 0 0 0 -10.5374 2.9093 0.7476 H 0 0 0 0 0 0 1 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 28 1 0 0 0 4 5 1 0 0 0 4 33 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 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 11 2 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 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 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 25 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 > ZINC03387639 > 13_R_12_16_15_14 > -7.43281 > 6.3459e-05 > 1 > 13_R_12_16_15_14 > 13_R_12_16_15_14 > ZINC03387639-826 $$$$ ZINC03387710 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 0.6943 3.9363 2.0923 C 0 0 0 0 0 0 1.0145 2.6674 1.3026 C 0 0 0 0 0 0 0.3858 2.4488 0.0470 C 0 0 0 0 0 0 0.6361 1.2521 -0.6644 C 0 0 0 0 0 0 1.4888 0.2711 -0.1342 C 0 0 0 0 0 0 2.1228 0.4910 1.0994 C 0 0 0 0 0 0 1.9114 1.6866 1.8196 C 0 0 0 0 0 0 2.6471 1.8711 3.0848 N 0 3 0 0 0 0 2.7057 0.9158 3.8517 O 0 0 0 0 0 0 3.1951 2.9498 3.2887 O 0 5 0 0 0 0 -0.4370 3.4725 -0.5010 N 0 0 0 0 0 0 -1.5093 3.3520 -1.3042 C 0 0 0 0 0 0 -1.9683 2.2763 -1.6823 O 0 0 0 0 0 0 -2.1881 4.6556 -1.7531 C 0 0 0 0 0 0 -2.9237 5.2514 -0.6841 O 0 0 0 0 0 0 -2.3082 5.9811 0.2678 C 0 0 0 0 0 0 -1.0913 6.1840 0.2758 O 0 0 0 0 0 0 -3.2355 6.4933 1.3130 C 0 0 0 0 0 0 -4.6169 6.1964 1.2935 C 0 0 0 0 0 0 -5.4794 6.6893 2.3019 C 0 0 0 0 0 0 -4.9417 7.4941 3.3335 C 0 0 0 0 0 0 -3.5600 7.7936 3.3753 C 0 0 0 0 0 0 -2.7175 7.2887 2.3567 C 0 0 0 0 0 0 -3.1042 8.5674 4.4233 O 0 0 0 0 0 0 -1.7197 8.8763 4.4909 C 0 0 0 0 0 0 -5.8599 8.0307 4.4214 C 0 0 0 0 0 0 -6.8332 6.4233 2.3404 O 0 0 0 0 0 0 -7.3939 5.5888 1.3374 C 0 0 0 0 0 0 1.3254 4.7617 1.7619 H 0 0 0 0 0 0 -0.3490 4.2267 1.9754 H 0 0 0 0 0 0 0.8356 3.8044 3.1644 H 0 0 0 0 0 0 0.1820 1.0700 -1.6281 H 0 0 0 0 0 0 1.6660 -0.6434 -0.6817 H 0 0 0 0 0 0 2.7920 -0.2590 1.4970 H 0 0 0 0 0 0 -0.2519 4.4151 -0.1788 H 0 0 0 0 0 0 -1.4505 5.3432 -2.1714 H 0 0 0 0 0 0 -2.8865 4.4290 -2.5593 H 0 0 0 0 0 0 -5.0080 5.5824 0.4974 H 0 0 0 0 0 0 -1.6595 7.5030 2.3595 H 0 0 0 0 0 0 -1.5314 9.4877 5.3733 H 0 0 0 0 0 0 -1.1134 7.9740 4.5807 H 0 0 0 0 0 0 -1.3954 9.4473 3.6199 H 0 0 0 0 0 0 -6.8662 8.2088 4.0431 H 0 0 0 0 0 0 -5.9228 7.3142 5.2399 H 0 0 0 0 0 0 -5.4980 8.9777 4.8213 H 0 0 0 0 0 0 -7.2816 6.0274 0.3451 H 0 0 0 0 0 0 -6.9456 4.5944 1.3486 H 0 0 0 0 0 0 -8.4609 5.4701 1.5251 H 0 0 0 0 0 0 1 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 11 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 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 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 27 1 0 0 0 21 22 2 0 0 0 21 26 1 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 40 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 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 CHG 2 8 1 10 -1 M END > ZINC03387710 > -0.372936 > 0.000114912 > 1 > ZINC03387710-827 $$$$ ZINC03387763 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 0.2437 0.4318 -0.4834 C 0 0 0 0 0 0 -0.4674 0.9911 0.6104 O 0 0 0 0 0 0 -0.0744 0.6753 1.8942 C 0 0 0 0 0 0 1.1440 0.0055 2.1765 C 0 0 0 0 0 0 1.5292 -0.2687 3.5032 C 0 0 0 0 0 0 0.7116 0.1300 4.5835 C 0 0 0 0 0 0 -0.5102 0.7789 4.3102 C 0 0 0 0 0 0 -0.9016 1.0543 2.9838 C 0 0 0 0 0 0 -2.4811 1.9020 2.7469 S 0 0 0 0 0 0 -3.0853 1.5190 1.4627 O 0 0 0 0 0 0 -3.2538 1.7860 3.9920 O 0 0 0 0 0 0 -2.0329 3.5594 2.6364 N 0 0 2 0 0 0 -1.3164 4.0717 1.4668 C 0 0 0 0 0 0 0.2060 4.1012 1.7150 C 0 0 0 0 0 0 0.6398 5.5636 1.5701 C 0 0 0 0 0 0 -0.6282 6.3791 1.8112 C 0 0 0 0 0 0 -1.7363 5.5241 1.2002 C 0 0 0 0 0 0 1.0962 -0.1625 6.0047 C 0 0 0 0 0 0 0.2428 -0.3418 6.8688 O 0 0 0 0 0 0 2.4084 -0.1413 6.2617 N 0 0 0 0 0 0 3.0137 -0.3261 7.5738 C 0 0 1 0 0 0 2.3620 0.1141 8.3324 H 0 0 0 0 0 0 3.1548 -1.8308 7.8793 C 0 0 0 0 0 0 4.0982 -2.0921 9.0555 C 0 0 0 0 0 0 5.5027 -1.5568 8.7603 C 0 0 0 0 0 0 5.4968 -0.1305 8.2338 C 0 0 0 0 0 0 4.3302 0.4478 7.6689 C 0 0 0 0 0 0 4.3797 1.7829 7.2058 C 0 0 0 0 0 0 5.5716 2.5273 7.2832 C 0 0 0 0 0 0 6.7282 1.9444 7.8304 C 0 0 0 0 0 0 6.6889 0.6207 8.3052 C 0 0 0 0 0 0 0.2789 -0.6569 -0.4247 H 0 0 0 0 0 0 1.2585 0.8269 -0.5422 H 0 0 0 0 0 0 -0.2651 0.6945 -1.4109 H 0 0 0 0 0 0 1.8085 -0.3100 1.3869 H 0 0 0 0 0 0 2.4551 -0.7976 3.6790 H 0 0 0 0 0 0 -1.1587 1.0673 5.1260 H 0 0 0 0 0 0 -1.7336 3.9332 3.5334 H 0 0 0 0 0 0 -1.5647 3.4551 0.6001 H 0 0 0 0 0 0 0.4557 3.7383 2.7128 H 0 0 0 0 0 0 0.7383 3.4667 1.0050 H 0 0 0 0 0 0 0.9958 5.7394 0.5539 H 0 0 0 0 0 0 1.4469 5.8319 2.2525 H 0 0 0 0 0 0 -0.5783 7.3768 1.3735 H 0 0 0 0 0 0 -0.7999 6.4930 2.8825 H 0 0 0 0 0 0 -1.7695 5.6956 0.1230 H 0 0 0 0 0 0 -2.7252 5.7700 1.5912 H 0 0 0 0 0 0 3.0358 0.0721 5.5043 H 0 0 0 0 0 0 2.1732 -2.2664 8.0726 H 0 0 0 0 0 0 3.5531 -2.3480 7.0053 H 0 0 0 0 0 0 4.1426 -3.1575 9.2830 H 0 0 0 0 0 0 3.7013 -1.6008 9.9451 H 0 0 0 0 0 0 5.9888 -2.1873 8.0148 H 0 0 0 0 0 0 6.1141 -1.6123 9.6621 H 0 0 0 0 0 0 3.4949 2.2498 6.7976 H 0 0 0 0 0 0 5.5971 3.5476 6.9284 H 0 0 0 0 0 0 7.6441 2.5142 7.8925 H 0 0 0 0 0 0 7.5816 0.1831 8.7289 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 18 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 2 0 0 0 9 12 1 0 0 0 12 13 1 0 0 0 12 38 1 0 0 0 13 17 1 0 0 0 13 14 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 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 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 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 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 55 1 0 0 0 29 30 2 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC03387763 > 21_S_20_27_23_22 > 15.9465 > 6.40892e-05 > 1 > 12_S_9_13_38 > 21_S_20_27_23_22 > 12_S_9_13_38 > 21_S_20_27_23_22 > ZINC03387763-828 $$$$ ZINC03387896 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.9673 -1.0233 0.5164 C 0 0 0 0 0 0 -2.1735 0.3772 0.4130 O 0 0 0 0 0 0 -1.0912 1.1979 0.1728 C 0 0 0 0 0 0 0.1954 0.6923 -0.1481 C 0 0 0 0 0 0 1.2681 1.5631 -0.4221 C 0 0 0 0 0 0 1.0822 2.9616 -0.3787 C 0 0 0 0 0 0 -0.1943 3.4727 -0.0705 C 0 0 0 0 0 0 -1.2695 2.6060 0.2116 C 0 0 0 0 0 0 -2.8578 3.3714 0.6090 S 0 0 0 0 0 0 -3.6562 2.4896 1.4728 O 0 0 0 0 0 0 -2.6051 4.7637 1.0077 O 0 0 0 0 0 0 -3.6475 3.4600 -0.9163 N 0 0 2 0 0 0 -4.1189 2.2471 -1.5873 C 0 0 0 0 0 0 -3.0759 1.7287 -2.5991 C 0 0 0 0 0 0 -3.7685 1.7176 -3.9655 C 0 0 0 0 0 0 -4.9067 2.7270 -3.8391 C 0 0 0 0 0 0 -5.3843 2.5631 -2.3976 C 0 0 0 0 0 0 2.2007 3.9060 -0.7025 C 0 0 0 0 0 0 1.9854 4.9549 -1.3035 O 0 0 0 0 0 0 3.4070 3.5429 -0.2479 N 0 0 0 0 0 0 4.6373 4.3115 -0.4080 C 0 0 0 0 0 0 5.3461 3.8898 -1.7141 C 0 0 0 0 0 0 6.4631 4.8590 -2.1352 C 0 0 0 0 0 0 7.8513 4.5748 -1.5349 C 0 0 0 0 0 0 7.8863 4.1599 -0.0537 C 0 0 0 0 0 0 6.8497 4.8513 0.8470 C 0 0 0 0 0 0 5.4928 4.1263 0.8599 C 0 0 0 0 0 0 -2.9072 -1.5026 0.7901 H 0 0 0 0 0 0 -1.6460 -1.4497 -0.4346 H 0 0 0 0 0 0 -1.2373 -1.2652 1.2901 H 0 0 0 0 0 0 0.3849 -0.3685 -0.2061 H 0 0 0 0 0 0 2.2295 1.1461 -0.6869 H 0 0 0 0 0 0 -0.3523 4.5422 -0.0465 H 0 0 0 0 0 0 -3.2168 4.1534 -1.5235 H 0 0 0 0 0 0 -4.3479 1.4903 -0.8337 H 0 0 0 0 0 0 -2.1990 2.3767 -2.6367 H 0 0 0 0 0 0 -2.7217 0.7317 -2.3336 H 0 0 0 0 0 0 -4.1820 0.7263 -4.1573 H 0 0 0 0 0 0 -3.0870 1.9542 -4.7833 H 0 0 0 0 0 0 -5.7020 2.5601 -4.5664 H 0 0 0 0 0 0 -4.5255 3.7383 -3.9875 H 0 0 0 0 0 0 -6.0678 1.7144 -2.3403 H 0 0 0 0 0 0 -5.9294 3.4347 -2.0312 H 0 0 0 0 0 0 3.4566 2.6868 0.2793 H 0 0 0 0 0 0 4.3755 5.3700 -0.4806 H 0 0 0 0 0 0 5.7223 2.8680 -1.6513 H 0 0 0 0 0 0 4.6063 3.8863 -2.5165 H 0 0 0 0 0 0 6.1633 5.8817 -1.9023 H 0 0 0 0 0 0 6.5590 4.8350 -3.2215 H 0 0 0 0 0 0 8.4645 5.4671 -1.6692 H 0 0 0 0 0 0 8.3437 3.7963 -2.1194 H 0 0 0 0 0 0 8.8863 4.3695 0.3291 H 0 0 0 0 0 0 7.7739 3.0779 0.0258 H 0 0 0 0 0 0 6.7344 5.9032 0.5821 H 0 0 0 0 0 0 7.2357 4.8450 1.8672 H 0 0 0 0 0 0 4.9221 4.4989 1.7123 H 0 0 0 0 0 0 5.6540 3.0653 1.0554 H 0 0 0 0 0 0 1 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 18 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 2 0 0 0 9 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 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 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 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 27 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 M END > ZINC03387896 > 26.8484 > 5.92437e-05 > 1 > 12_S_9_13_34 > 12_S_9_13_34 > ZINC03387896-829 $$$$ ZINC03388980 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -13.2938 -3.0970 -0.3190 C 0 0 0 0 0 0 -11.7875 -3.2603 -0.4562 C 0 0 0 0 0 0 -11.2541 -4.5658 -0.3898 C 0 0 0 0 0 0 -9.8678 -4.7868 -0.4762 C 0 0 0 0 0 0 -8.9854 -3.6946 -0.6272 C 0 0 0 0 0 0 -9.5189 -2.3939 -0.7097 C 0 0 0 0 0 0 -10.9093 -2.1523 -0.6291 C 0 0 0 0 0 0 -11.3791 -0.7524 -0.7205 N 0 3 0 0 0 0 -10.6295 0.1230 -0.2964 O 0 0 0 0 0 0 -12.4634 -0.5191 -1.2425 O 0 5 0 0 0 0 -7.5726 -3.8130 -0.7152 N 0 0 0 0 0 0 -6.7599 -4.8576 -0.4746 C 0 0 0 0 0 0 -7.1403 -5.9877 -0.1811 O 0 0 0 0 0 0 -5.2596 -4.5731 -0.5945 C 0 0 0 0 0 0 -5.0441 -3.1639 -0.5766 O 0 0 0 0 0 0 -3.8011 -2.6707 -0.6716 C 0 0 0 0 0 0 -2.8005 -3.3761 -0.7960 O 0 0 0 0 0 0 -3.7694 -1.1816 -0.6241 C 0 0 0 0 0 0 -4.9405 -0.4152 -0.4190 C 0 0 0 0 0 0 -4.8879 0.9985 -0.3839 C 0 0 0 0 0 0 -3.6410 1.6433 -0.5579 C 0 0 0 0 0 0 -2.4565 0.8944 -0.7503 C 0 0 0 0 0 0 -2.5351 -0.5183 -0.7845 C 0 0 0 0 0 0 -1.2745 1.5925 -0.8929 O 0 0 0 0 0 0 -0.0696 0.8619 -1.0697 C 0 0 0 0 0 0 -3.5698 3.1626 -0.5215 C 0 0 0 0 0 0 -5.9969 1.7953 -0.1807 O 0 0 0 0 0 0 -7.2707 1.1812 -0.0436 C 0 0 0 0 0 0 -13.7381 -2.8303 -1.2786 H 0 0 0 0 0 0 -13.7666 -4.0186 0.0217 H 0 0 0 0 0 0 -13.5376 -2.3187 0.4050 H 0 0 0 0 0 0 -11.9088 -5.4166 -0.2646 H 0 0 0 0 0 0 -9.5099 -5.8043 -0.4216 H 0 0 0 0 0 0 -8.8552 -1.5514 -0.8365 H 0 0 0 0 0 0 -7.0632 -2.9678 -0.9241 H 0 0 0 0 0 0 -4.8886 -5.0102 -1.5233 H 0 0 0 0 0 0 -4.7364 -5.0518 0.2354 H 0 0 0 0 0 0 -5.8817 -0.9207 -0.2806 H 0 0 0 0 0 0 -1.6499 -1.1185 -0.9337 H 0 0 0 0 0 0 0.1329 0.2132 -0.2164 H 0 0 0 0 0 0 0.7633 1.5593 -1.1571 H 0 0 0 0 0 0 -0.0954 0.2647 -1.9822 H 0 0 0 0 0 0 -4.4937 3.6165 -0.8792 H 0 0 0 0 0 0 -3.3939 3.5009 0.4991 H 0 0 0 0 0 0 -2.7649 3.5404 -1.1516 H 0 0 0 0 0 0 -7.5374 0.6137 -0.9359 H 0 0 0 0 0 0 -7.3087 0.5274 0.8286 H 0 0 0 0 0 0 -8.0294 1.9519 0.0922 H 0 0 0 0 0 0 1 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 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 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 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 27 1 0 0 0 21 22 2 0 0 0 21 26 1 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 40 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 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 CHG 2 8 1 10 -1 M END > ZINC03388980 > 2.60187 > 8.07021e-05 > 1 > ZINC03388980-830 $$$$ ZINC03392998 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.1325 6.2863 -0.1726 C 0 0 0 0 0 0 6.6398 6.2377 -0.2472 C 0 0 0 0 0 0 5.8156 5.1594 -0.3752 C 0 0 0 0 0 0 4.4687 5.6181 -0.4039 C 0 0 0 0 0 0 4.5023 6.9883 -0.2790 C 0 0 0 0 0 0 5.8418 7.3749 -0.1942 N 0 0 0 0 0 0 6.3471 8.7411 -0.0743 C 0 0 0 0 0 0 6.5179 9.1855 1.3910 C 0 0 1 0 0 0 7.1062 8.4474 1.9396 H 0 0 0 0 0 0 7.1496 10.5667 1.5537 C 0 0 0 0 0 0 6.6566 11.0312 2.9179 C 0 0 0 0 0 0 5.5288 10.0548 3.2630 C 0 0 0 0 0 0 5.2747 9.3577 2.0532 O 0 0 0 0 0 0 3.3746 7.9826 -0.2291 C 0 0 0 0 0 0 3.2189 4.8219 -0.5476 C 0 0 0 0 0 0 2.1022 5.3296 -0.6839 O 0 0 0 0 0 0 3.3945 3.2943 -0.5666 C 0 0 0 0 0 0 2.1438 2.6157 -0.4758 O 0 0 0 0 0 0 1.5381 2.4932 0.7192 C 0 0 0 0 0 0 2.0018 2.8692 1.7956 O 0 0 0 0 0 0 0.1543 1.8431 0.6283 C 0 0 0 0 0 0 0.1814 0.3393 0.3954 C 0 0 0 0 0 0 -1.1066 -0.3834 0.2178 C 0 0 0 0 0 0 -2.3543 0.2845 0.2563 C 0 0 0 0 0 0 -3.5543 -0.4330 0.0828 C 0 0 0 0 0 0 -3.5227 -1.8236 -0.1306 C 0 0 0 0 0 0 -2.2886 -2.4994 -0.1699 C 0 0 0 0 0 0 -1.0828 -1.7854 0.0036 C 0 0 0 0 0 0 0.2405 -2.4947 -0.0338 C 0 0 0 0 0 0 0.3375 -3.7053 -0.2178 O 0 0 0 0 0 0 1.3067 -1.6954 0.1506 N 0 0 0 0 0 0 2.2202 -2.1228 0.1400 H 0 0 0 0 0 0 1.2936 -0.3319 0.3581 N 0 0 0 0 0 0 8.4665 6.8227 0.7152 H 0 0 0 0 0 0 8.5504 5.2806 -0.1250 H 0 0 0 0 0 0 8.5517 6.7766 -1.0512 H 0 0 0 0 0 0 6.1550 4.1363 -0.4458 H 0 0 0 0 0 0 7.3055 8.8020 -0.5886 H 0 0 0 0 0 0 5.6922 9.4223 -0.6160 H 0 0 0 0 0 0 8.2370 10.5405 1.4801 H 0 0 0 0 0 0 6.7758 11.2424 0.7831 H 0 0 0 0 0 0 6.2936 12.0584 2.8695 H 0 0 0 0 0 0 7.4449 10.9888 3.6702 H 0 0 0 0 0 0 4.6314 10.5576 3.6247 H 0 0 0 0 0 0 5.8522 9.3449 4.0259 H 0 0 0 0 0 0 2.5891 7.6384 0.4437 H 0 0 0 0 0 0 3.6762 8.9618 0.1347 H 0 0 0 0 0 0 2.9324 8.1117 -1.2167 H 0 0 0 0 0 0 4.0575 2.9867 0.2432 H 0 0 0 0 0 0 3.8774 3.0132 -1.5019 H 0 0 0 0 0 0 -0.3815 2.3312 -0.1853 H 0 0 0 0 0 0 -0.3884 2.0646 1.5470 H 0 0 0 0 0 0 -2.4129 1.3502 0.4192 H 0 0 0 0 0 0 -4.5021 0.0851 0.1137 H 0 0 0 0 0 0 -4.4438 -2.3733 -0.2635 H 0 0 0 0 0 0 -2.2644 -3.5682 -0.3329 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 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 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 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 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 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 51 1 0 0 0 21 52 1 0 0 0 22 33 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC03392998 > 8_R_13_7_10_9 > 47.1011 > 9.56588e-05 > 1 > 8_R_13_7_10_9 > 8_R_13_7_10_9 > ZINC03392998-831 $$$$ ZINC03392998 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 7.0748 6.1764 -1.3077 C 0 0 0 0 0 0 5.7859 6.1715 -0.5499 C 0 0 0 0 0 0 4.9913 5.1194 -0.2032 C 0 0 0 0 0 0 3.8656 5.6163 0.5120 C 0 0 0 0 0 0 4.0076 6.9828 0.5961 C 0 0 0 0 0 0 5.1857 7.3299 -0.0695 N 0 0 0 0 0 0 5.7182 8.6789 -0.2503 C 0 0 0 0 0 0 6.6695 9.0996 0.8863 C 0 0 1 0 0 0 7.4425 8.3415 1.0262 H 0 0 0 0 0 0 7.3229 10.4646 0.6784 C 0 0 0 0 0 0 7.6623 10.9220 2.0910 C 0 0 0 0 0 0 6.8797 9.9654 2.9947 C 0 0 0 0 0 0 5.9916 9.2887 2.1185 O 0 0 0 0 0 0 3.1240 8.0069 1.2547 C 0 0 0 0 0 0 2.7182 4.8579 1.0832 C 0 0 0 0 0 0 1.7618 5.3970 1.6466 O 0 0 0 0 0 0 2.7959 3.3266 0.9541 C 0 0 0 0 0 0 1.5829 2.6905 1.3514 O 0 0 0 0 0 0 0.5193 2.6984 0.5314 C 0 0 0 0 0 0 0.4997 3.1633 -0.6092 O 0 0 0 0 0 0 -0.7161 2.0452 1.1433 C 0 0 0 0 0 0 -0.6163 0.5293 1.1650 C 0 0 0 0 0 0 -0.8211 -0.2715 0.0127 C 0 0 0 0 0 0 -1.1270 0.2603 -1.2639 C 0 0 0 0 0 0 -1.3091 -0.6009 -2.3638 C 0 0 0 0 0 0 -1.1874 -1.9941 -2.2008 C 0 0 0 0 0 0 -0.8879 -2.5359 -0.9347 C 0 0 0 0 0 0 -0.7091 -1.6753 0.1769 C 0 0 0 0 0 0 -0.4137 -2.1592 1.4746 C 0 0 0 0 0 0 -0.3305 -3.4992 1.7070 O 0 0 0 0 0 0 -0.2345 -1.3314 2.5261 N 0 0 0 0 0 0 -0.7770 -3.9822 1.0354 H 0 0 0 0 0 0 -0.3372 -0.0076 2.3762 N 0 0 0 0 0 0 7.8577 6.6925 -0.7526 H 0 0 0 0 0 0 7.4192 5.1586 -1.4920 H 0 0 0 0 0 0 6.9570 6.6649 -2.2750 H 0 0 0 0 0 0 5.2022 4.0887 -0.4483 H 0 0 0 0 0 0 6.2466 8.7184 -1.2020 H 0 0 0 0 0 0 4.8963 9.3856 -0.3555 H 0 0 0 0 0 0 8.1946 10.4159 0.0254 H 0 0 0 0 0 0 6.6076 11.1582 0.2342 H 0 0 0 0 0 0 7.3566 11.9571 2.2469 H 0 0 0 0 0 0 8.7316 10.8536 2.2937 H 0 0 0 0 0 0 6.3358 10.4825 3.7857 H 0 0 0 0 0 0 7.5484 9.2394 3.4599 H 0 0 0 0 0 0 2.8607 7.6927 2.2647 H 0 0 0 0 0 0 3.5892 8.9845 1.3534 H 0 0 0 0 0 0 2.1974 8.1311 0.6945 H 0 0 0 0 0 0 3.6037 2.9664 1.5905 H 0 0 0 0 0 0 3.0477 3.0539 -0.0715 H 0 0 0 0 0 0 -1.6032 2.3489 0.5895 H 0 0 0 0 0 0 -0.8387 2.4170 2.1607 H 0 0 0 0 0 0 -1.2142 1.3255 -1.4208 H 0 0 0 0 0 0 -1.5358 -0.1911 -3.3387 H 0 0 0 0 0 0 -1.3195 -2.6457 -3.0538 H 0 0 0 0 0 0 -0.7795 -3.6040 -0.8422 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 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 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 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 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 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 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 31 33 2 0 0 0 M END > ZINC03392998 > 8_R_13_7_10_9 > 42.7085 > 6.91872e-05 > 1 > 8_R_13_7_10_9 > 8_R_13_7_10_9 > ZINC03392998-832 $$$$ ZINC03393001 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -0.8380 2.1224 5.0545 C 0 0 0 0 0 0 -1.2793 1.8465 3.6527 C 0 0 0 0 0 0 -2.5408 1.7782 3.1402 C 0 0 0 0 0 0 -2.4515 1.4904 1.7493 C 0 0 0 0 0 0 -1.1141 1.3997 1.4376 C 0 0 0 0 0 0 -0.3887 1.6083 2.6128 N 0 0 0 0 0 0 1.0665 1.5764 2.7394 C 0 0 0 0 0 0 1.7220 2.9232 2.3804 C 0 0 2 0 0 0 1.3525 3.2791 1.4166 H 0 0 0 0 0 0 3.2489 2.8887 2.3625 C 0 0 0 0 0 0 3.6459 4.3353 2.6270 C 0 0 0 0 0 0 2.3524 4.9982 3.1083 C 0 0 0 0 0 0 1.4676 3.9175 3.3609 O 0 0 0 0 0 0 -0.4415 1.1290 0.1197 C 0 0 0 0 0 0 -3.5544 1.3014 0.7678 C 0 0 0 0 0 0 -3.3705 0.9237 -0.3929 O 0 0 0 0 0 0 -4.9753 1.5634 1.2948 C 0 0 0 0 0 0 -5.9386 1.5745 0.2434 O 0 0 0 0 0 0 -6.0599 2.6630 -0.5382 C 0 0 0 0 0 0 -5.4337 3.7137 -0.4000 O 0 0 0 0 0 0 -7.0632 2.4748 -1.6801 C 0 0 0 0 0 0 -8.5217 2.5202 -1.2477 C 0 0 0 0 0 0 -9.5803 2.2765 -2.2641 C 0 0 0 0 0 0 -9.2725 2.0018 -3.6183 C 0 0 0 0 0 0 -10.3019 1.7747 -4.5530 C 0 0 0 0 0 0 -11.6486 1.8195 -4.1472 C 0 0 0 0 0 0 -11.9677 2.0927 -2.8038 C 0 0 0 0 0 0 -10.9400 2.3213 -1.8627 C 0 0 0 0 0 0 -11.2670 2.6162 -0.4269 C 0 0 0 0 0 0 -12.4205 2.6677 -0.0079 O 0 0 0 0 0 0 -10.1939 2.8186 0.3589 N 0 0 0 0 0 0 -10.3582 3.0261 1.3321 H 0 0 0 0 0 0 -8.8689 2.7758 -0.0218 N 0 0 0 0 0 0 -0.1623 2.9764 5.0939 H 0 0 0 0 0 0 -1.6919 2.3515 5.6919 H 0 0 0 0 0 0 -0.3277 1.2596 5.4821 H 0 0 0 0 0 0 -3.4421 1.9197 3.7187 H 0 0 0 0 0 0 1.3378 1.2863 3.7537 H 0 0 0 0 0 0 1.4526 0.7822 2.1013 H 0 0 0 0 0 0 3.6191 2.2565 3.1707 H 0 0 0 0 0 0 3.6469 2.5027 1.4237 H 0 0 0 0 0 0 4.0167 4.8254 1.7261 H 0 0 0 0 0 0 4.4279 4.3898 3.3850 H 0 0 0 0 0 0 1.9304 5.6335 2.3279 H 0 0 0 0 0 0 2.4975 5.6071 4.0012 H 0 0 0 0 0 0 -0.5200 0.0734 -0.1404 H 0 0 0 0 0 0 0.6114 1.4015 0.1102 H 0 0 0 0 0 0 -0.9126 1.7021 -0.6791 H 0 0 0 0 0 0 -5.2349 0.7729 1.9982 H 0 0 0 0 0 0 -4.9986 2.5049 1.8455 H 0 0 0 0 0 0 -6.8763 3.2436 -2.4294 H 0 0 0 0 0 0 -6.8483 1.5140 -2.1470 H 0 0 0 0 0 0 -8.2497 1.9615 -3.9619 H 0 0 0 0 0 0 -10.0577 1.5658 -5.5847 H 0 0 0 0 0 0 -12.4377 1.6454 -4.8649 H 0 0 0 0 0 0 -13.0027 2.1282 -2.4921 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 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 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 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 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 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 51 1 0 0 0 21 52 1 0 0 0 22 33 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 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 32 1 0 0 0 31 33 1 0 0 0 M END > ZINC03393001 > 8_S_13_7_10_9 > 46.5937 > 8.24023e-05 > 1 > 8_S_13_7_10_9 > 8_S_13_7_10_9 > ZINC03393001-833 $$$$ ZINC03393001 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -1.3604 1.0773 4.3340 C 0 0 0 0 0 0 -1.6054 1.5904 2.9510 C 0 0 0 0 0 0 -2.7760 1.9671 2.3625 C 0 0 0 0 0 0 -2.5008 2.3892 1.0314 C 0 0 0 0 0 0 -1.1435 2.2668 0.8385 C 0 0 0 0 0 0 -0.5901 1.7630 2.0179 N 0 0 0 0 0 0 0.8209 1.4572 2.2428 C 0 0 0 0 0 0 1.6367 2.6970 2.6542 C 0 0 2 0 0 0 1.4580 3.5166 1.9554 H 0 0 0 0 0 0 3.1383 2.4441 2.7740 C 0 0 0 0 0 0 3.6079 3.5143 3.7507 C 0 0 0 0 0 0 2.3144 4.0595 4.3621 C 0 0 0 0 0 0 1.3121 3.1366 3.9642 O 0 0 0 0 0 0 -0.3059 2.5797 -0.3714 C 0 0 0 0 0 0 -3.4526 2.8776 -0.0041 C 0 0 0 0 0 0 -3.1062 3.1962 -1.1450 O 0 0 0 0 0 0 -4.9227 2.9925 0.4355 C 0 0 0 0 0 0 -5.7906 3.2794 -0.6592 O 0 0 0 0 0 0 -6.1313 2.3067 -1.5203 C 0 0 0 0 0 0 -5.8090 1.1217 -1.4236 O 0 0 0 0 0 0 -6.9985 2.8010 -2.6740 C 0 0 0 0 0 0 -8.4260 3.0900 -2.2414 C 0 0 0 0 0 0 -9.3837 2.0684 -2.0172 C 0 0 0 0 0 0 -9.1010 0.6881 -2.1619 C 0 0 0 0 0 0 -10.1071 -0.2687 -1.9240 C 0 0 0 0 0 0 -11.4002 0.1416 -1.5473 C 0 0 0 0 0 0 -11.6944 1.5121 -1.4004 C 0 0 0 0 0 0 -10.6848 2.4796 -1.6319 C 0 0 0 0 0 0 -10.9166 3.8704 -1.4984 C 0 0 0 0 0 0 -12.1349 4.3306 -1.0978 O 0 0 0 0 0 0 -9.9528 4.7852 -1.7373 N 0 0 0 0 0 0 -12.6538 3.6359 -0.7357 H 0 0 0 0 0 0 -8.7274 4.4031 -2.1085 N 0 0 0 0 0 0 -0.6192 1.6843 4.8535 H 0 0 0 0 0 0 -2.2759 1.1018 4.9247 H 0 0 0 0 0 0 -1.0074 0.0465 4.3125 H 0 0 0 0 0 0 -3.7397 1.9377 2.8498 H 0 0 0 0 0 0 0.9092 0.6824 3.0032 H 0 0 0 0 0 0 1.2290 1.0139 1.3351 H 0 0 0 0 0 0 3.3194 1.4571 3.2014 H 0 0 0 0 0 0 3.6479 2.4929 1.8113 H 0 0 0 0 0 0 4.1599 4.3089 3.2474 H 0 0 0 0 0 0 4.2586 3.0841 4.5127 H 0 0 0 0 0 0 2.0792 5.0438 3.9539 H 0 0 0 0 0 0 2.3645 4.1448 5.4480 H 0 0 0 0 0 0 -0.4888 1.8509 -1.1612 H 0 0 0 0 0 0 0.7623 2.5926 -0.1680 H 0 0 0 0 0 0 -0.5554 3.5643 -0.7674 H 0 0 0 0 0 0 -5.2328 2.0732 0.9339 H 0 0 0 0 0 0 -5.0035 3.7974 1.1655 H 0 0 0 0 0 0 -6.5509 3.7073 -3.0824 H 0 0 0 0 0 0 -6.9985 2.0629 -3.4748 H 0 0 0 0 0 0 -8.1175 0.3444 -2.4473 H 0 0 0 0 0 0 -9.8874 -1.3220 -2.0333 H 0 0 0 0 0 0 -12.1674 -0.6009 -1.3748 H 0 0 0 0 0 0 -12.6974 1.7967 -1.1288 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 37 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 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 13 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 12 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 12 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 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 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 33 1 0 0 0 23 24 1 0 0 0 23 28 1 0 0 0 24 25 2 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 26 27 2 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 29 31 1 0 0 0 29 30 1 0 0 0 30 32 1 0 0 0 31 33 2 0 0 0 M END > ZINC03393001 > 8_S_13_7_10_9 > 42.197 > 8.244e-05 > 1 > 8_S_13_7_10_9 > 8_S_13_7_10_9 > ZINC03393001-834 $$$$ ZINC03394897 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -2.4240 1.7548 2.5487 C 0 0 0 0 0 0 -1.4854 1.0334 1.7645 O 0 0 0 0 0 0 -1.4157 1.2811 0.4065 C 0 0 0 0 0 0 -2.3681 2.0882 -0.2634 C 0 0 0 0 0 0 -2.2849 2.2930 -1.6491 C 0 0 0 0 0 0 -1.2505 1.6999 -2.3890 C 0 0 0 0 0 0 -0.2794 0.8884 -1.7527 C 0 0 0 0 0 0 -0.3694 0.6772 -0.3457 C 0 0 0 0 0 0 0.6418 -0.1752 0.3506 C 0 0 0 0 0 0 1.1980 0.1202 1.4106 O 0 0 0 0 0 0 0.8712 -1.3203 -0.3076 O 0 0 0 0 0 0 1.8780 -2.2169 0.1423 C 0 0 0 0 0 0 2.1331 -3.2836 -0.9266 C 0 0 0 0 0 0 2.9802 -4.1496 -0.7145 O 0 0 0 0 0 0 1.3776 -3.2157 -2.0381 N 0 0 0 0 0 0 1.3988 -3.9960 -3.1526 C 0 0 0 0 0 0 0.3644 -4.1305 -4.0712 C 0 0 0 0 0 0 0.7309 -4.9809 -5.1641 C 0 0 0 0 0 0 1.9744 -5.4831 -5.0636 C 0 0 0 0 0 0 2.8057 -4.9484 -3.6469 S 0 0 0 0 0 0 2.4045 -6.3468 -6.1774 C 0 0 0 0 0 0 1.2300 -6.1916 -7.1762 C 0 0 0 0 0 0 0.0869 -5.4455 -6.4283 C 0 0 0 0 0 0 -0.9555 -3.4385 -3.9446 C 0 0 0 0 0 0 -1.1006 -2.3464 -3.4070 O 0 0 0 0 0 0 -2.0029 -4.1223 -4.3873 N 0 0 0 0 0 0 0.7734 0.3209 -2.4485 O 0 0 0 0 0 0 0.7831 0.3957 -3.8669 C 0 0 0 0 0 0 -2.2870 2.8322 2.4467 H 0 0 0 0 0 0 -3.4489 1.4909 2.2856 H 0 0 0 0 0 0 -2.2798 1.5033 3.5993 H 0 0 0 0 0 0 -3.1838 2.5586 0.2631 H 0 0 0 0 0 0 -3.0180 2.9098 -2.1476 H 0 0 0 0 0 0 -1.2206 1.8931 -3.4500 H 0 0 0 0 0 0 2.8156 -1.6909 0.3326 H 0 0 0 0 0 0 1.5679 -2.6986 1.0706 H 0 0 0 0 0 0 0.6781 -2.4800 -2.0216 H 0 0 0 0 0 0 3.3546 -6.0179 -6.5999 H 0 0 0 0 0 0 2.5111 -7.3780 -5.8389 H 0 0 0 0 0 0 1.5640 -5.5720 -8.0096 H 0 0 0 0 0 0 0.9080 -7.1449 -7.5964 H 0 0 0 0 0 0 -0.3024 -4.6151 -7.0187 H 0 0 0 0 0 0 -0.7362 -6.1281 -6.2172 H 0 0 0 0 0 0 -1.8677 -5.0490 -4.7538 H 0 0 0 0 0 0 -2.9163 -3.7133 -4.2790 H 0 0 0 0 0 0 1.6085 -0.2042 -4.2500 H 0 0 0 0 0 0 -0.1363 0.0008 -4.3005 H 0 0 0 0 0 0 0.9325 1.4207 -4.2076 H 0 0 0 0 0 0 1 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 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 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 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 23 1 0 0 0 18 19 2 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 23 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 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 > ZINC03394897 > 22.1131 > 0.000192481 > 1 > ZINC03394897-835 $$$$ ZINC03395319 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.8667 2.1460 1.7950 C 0 0 0 0 0 0 -0.1563 1.3506 0.9745 C 0 0 0 0 0 0 0.2603 -0.1015 0.7775 C 0 0 0 0 0 0 0.8681 -0.4606 -0.4436 C 0 0 0 0 0 0 1.2985 -1.7797 -0.6683 C 0 0 0 0 0 0 1.1342 -2.7516 0.3335 C 0 0 0 0 0 0 0.5351 -2.4151 1.5646 C 0 0 0 0 0 0 0.0767 -1.0894 1.7830 C 0 0 0 0 0 0 -0.4903 -0.7584 3.0372 N 0 0 0 0 0 0 -1.7961 -0.5857 3.2940 C 0 0 0 0 0 0 -2.6610 -0.5397 2.4215 O 0 0 0 0 0 0 -2.1906 -0.4107 4.7620 C 0 0 0 0 0 0 -1.1260 -0.8399 5.6088 O 0 0 0 0 0 0 -1.2859 -0.7856 6.9326 C 0 0 0 0 0 0 -2.2931 -0.3784 7.5134 O 0 0 0 0 0 0 -0.0525 -1.2917 7.6841 C 0 0 0 0 0 0 -0.2626 -1.2358 9.1307 N 0 0 0 0 0 0 -0.8068 -2.2242 9.8445 C 0 0 0 0 0 0 -1.1668 -3.3136 9.4008 O 0 0 0 0 0 0 -0.8775 -1.8682 11.3317 C 0 0 1 0 0 0 -1.8881 -2.0311 11.7075 H 0 0 0 0 0 0 0.1393 -2.7516 12.1053 C 0 0 0 0 0 0 0.7273 -2.0729 13.3470 C 0 0 0 0 0 0 1.3688 -0.7373 12.9618 C 0 0 0 0 0 0 0.2969 0.2256 12.4406 C 0 0 0 0 0 0 -0.5601 -0.3526 11.2884 C 0 0 1 0 0 0 -1.5044 0.1944 11.2882 H 0 0 0 0 0 0 -0.0170 -0.1581 9.8764 C 0 0 0 0 0 0 0.5318 0.8743 9.4930 O 0 0 0 0 0 0 0.3809 -3.5059 2.6167 C 0 0 0 0 0 0 -0.9652 -4.2315 2.5044 C 0 0 0 0 0 0 1.8434 2.1436 1.3103 H 0 0 0 0 0 0 0.5521 3.1835 1.9073 H 0 0 0 0 0 0 0.9878 1.7252 2.7930 H 0 0 0 0 0 0 -0.2801 1.8221 -0.0009 H 0 0 0 0 0 0 -1.1392 1.4031 1.4399 H 0 0 0 0 0 0 1.0111 0.2798 -1.2171 H 0 0 0 0 0 0 1.7589 -2.0450 -1.6090 H 0 0 0 0 0 0 1.4697 -3.7620 0.1510 H 0 0 0 0 0 0 0.0968 -0.8562 3.8506 H 0 0 0 0 0 0 -2.4251 0.6402 4.9402 H 0 0 0 0 0 0 -3.0936 -0.9927 4.9565 H 0 0 0 0 0 0 0.1592 -2.3160 7.3758 H 0 0 0 0 0 0 0.8099 -0.6841 7.4078 H 0 0 0 0 0 0 -0.3430 -3.6873 12.3919 H 0 0 0 0 0 0 0.9706 -3.0416 11.4586 H 0 0 0 0 0 0 1.4727 -2.7252 13.8046 H 0 0 0 0 0 0 -0.0493 -1.9175 14.0975 H 0 0 0 0 0 0 2.1423 -0.8901 12.2074 H 0 0 0 0 0 0 1.8661 -0.2991 13.8284 H 0 0 0 0 0 0 0.7627 1.1641 12.1345 H 0 0 0 0 0 0 -0.3659 0.4876 13.2662 H 0 0 0 0 0 0 1.1911 -4.2268 2.5008 H 0 0 0 0 0 0 0.5024 -3.0916 3.6173 H 0 0 0 0 0 0 -1.0556 -5.0093 3.2627 H 0 0 0 0 0 0 -1.7998 -3.5419 2.6326 H 0 0 0 0 0 0 -1.0754 -4.7031 1.5275 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 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 30 1 0 0 0 8 9 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 41 1 0 0 0 12 42 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 43 1 0 0 0 16 44 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 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 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 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03395319 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > -20.2674 > 0.000100831 > 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 > ZINC03395319-836 $$$$ ZINC03395322 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 1.4254 2.9576 -1.3332 C 0 0 0 0 0 0 0.6331 2.6229 -0.0634 C 0 0 0 0 0 0 -0.1543 3.8171 0.4613 C 0 0 0 0 0 0 0.3956 4.5626 1.5249 C 0 0 0 0 0 0 -0.2737 5.6909 2.0293 C 0 0 0 0 0 0 -1.4972 6.0912 1.4655 C 0 0 0 0 0 0 -2.0636 5.3657 0.3975 C 0 0 0 0 0 0 -1.4013 4.2109 -0.0958 C 0 0 0 0 0 0 -1.9645 3.5138 -1.1917 N 0 0 0 0 0 0 -2.6227 2.3458 -1.1316 C 0 0 0 0 0 0 -2.6823 1.6492 -0.1204 O 0 0 0 0 0 0 -3.2986 1.8722 -2.4198 C 0 0 0 0 0 0 -3.4545 2.9676 -3.3198 O 0 0 0 0 0 0 -4.0328 2.7586 -4.5042 C 0 0 0 0 0 0 -4.4515 1.6744 -4.9121 O 0 0 0 0 0 0 -4.1275 4.0407 -5.3346 C 0 0 0 0 0 0 -4.6951 3.7675 -6.6537 N 0 0 0 0 0 0 -3.9741 3.3942 -7.7203 C 0 0 0 0 0 0 -2.7588 3.2113 -7.7601 O 0 0 0 0 0 0 -4.8894 3.3125 -8.9335 C 0 0 1 0 0 0 -4.8485 4.3070 -9.3827 H 0 0 0 0 0 0 -4.6968 2.2813 -10.0474 C 0 0 0 0 0 0 -5.8210 2.5284 -11.0900 C 0 0 0 0 0 0 -7.2506 2.6081 -10.4756 C 0 0 0 0 0 0 -7.3522 3.5224 -9.2244 C 0 0 0 0 0 0 -6.2355 3.0934 -8.2704 C 0 0 2 0 0 0 -6.3738 2.0339 -8.0430 H 0 0 0 0 0 0 -6.0096 3.7493 -6.9160 C 0 0 0 0 0 0 -6.9133 4.1335 -6.1761 O 0 0 0 0 0 0 -3.3913 5.8419 -0.1774 C 0 0 0 0 0 0 -4.5906 5.1797 0.5113 C 0 0 0 0 0 0 1.9908 2.0916 -1.6776 H 0 0 0 0 0 0 2.1326 3.7672 -1.1508 H 0 0 0 0 0 0 0.7648 3.2669 -2.1428 H 0 0 0 0 0 0 -0.0318 1.7796 -0.2422 H 0 0 0 0 0 0 1.3211 2.2810 0.7105 H 0 0 0 0 0 0 1.3412 4.2724 1.9591 H 0 0 0 0 0 0 0.1544 6.2523 2.8472 H 0 0 0 0 0 0 -2.0026 6.9607 1.8598 H 0 0 0 0 0 0 -2.0654 4.0185 -2.0581 H 0 0 0 0 0 0 -2.6872 1.0874 -2.8689 H 0 0 0 0 0 0 -4.2697 1.4393 -2.1717 H 0 0 0 0 0 0 -4.7461 4.7656 -4.8044 H 0 0 0 0 0 0 -3.1327 4.4746 -5.4401 H 0 0 0 0 0 0 -4.7494 1.2665 -9.6499 H 0 0 0 0 0 0 -3.7134 2.3910 -10.5069 H 0 0 0 0 0 0 -5.7911 1.7525 -11.8563 H 0 0 0 0 0 0 -5.6154 3.4650 -11.6107 H 0 0 0 0 0 0 -7.5639 1.6004 -10.1979 H 0 0 0 0 0 0 -7.9614 2.9389 -11.2342 H 0 0 0 0 0 0 -8.3273 3.4149 -8.7467 H 0 0 0 0 0 0 -7.2472 4.5728 -9.4990 H 0 0 0 0 0 0 -3.4599 6.9242 -0.0611 H 0 0 0 0 0 0 -3.4287 5.6629 -1.2518 H 0 0 0 0 0 0 -4.5997 5.4003 1.5791 H 0 0 0 0 0 0 -5.5306 5.5349 0.0890 H 0 0 0 0 0 0 -4.5633 4.0954 0.4000 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 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 30 1 0 0 0 8 9 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 41 1 0 0 0 12 42 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 43 1 0 0 0 16 44 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 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 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 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03395322 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > -12.2822 > 7.13605e-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 > ZINC03395322-837 $$$$ ZINC03395323 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.6916 0.1216 -1.9145 C 0 0 0 0 0 0 -1.5839 0.8515 -0.5699 C 0 0 0 0 0 0 -2.6997 0.4636 0.3923 C 0 0 0 0 0 0 -3.8097 1.3262 0.5081 C 0 0 0 0 0 0 -4.8810 1.0039 1.3591 C 0 0 0 0 0 0 -4.8563 -0.1927 2.0957 C 0 0 0 0 0 0 -3.7607 -1.0738 1.9917 C 0 0 0 0 0 0 -2.6665 -0.7372 1.1522 C 0 0 0 0 0 0 -1.5901 -1.6487 1.0306 N 0 0 0 0 0 0 -0.3821 -1.5268 1.6023 C 0 0 0 0 0 0 -0.0051 -0.5129 2.1865 O 0 0 0 0 0 0 0.5626 -2.7240 1.4762 C 0 0 0 0 0 0 -0.1644 -3.8805 1.0651 O 0 0 0 0 0 0 0.4830 -5.0389 0.9238 C 0 0 0 0 0 0 1.6886 -5.2096 1.1100 O 0 0 0 0 0 0 -0.4493 -6.1716 0.4874 C 0 0 0 0 0 0 0.2758 -7.4374 0.3923 N 0 0 0 0 0 0 0.9508 -7.8356 -0.6953 C 0 0 0 0 0 0 0.9161 -7.3220 -1.8120 O 0 0 0 0 0 0 1.8536 -9.0013 -0.3190 C 0 0 2 0 0 0 2.7993 -8.5353 -0.0330 H 0 0 0 0 0 0 2.1643 -10.1534 -1.2767 C 0 0 0 0 0 0 3.1208 -11.1181 -0.5242 C 0 0 0 0 0 0 2.6248 -11.5255 0.8955 C 0 0 0 0 0 0 2.1379 -10.3324 1.7624 C 0 0 0 0 0 0 1.1456 -9.5393 0.9093 C 0 0 1 0 0 0 0.3393 -10.2138 0.6139 H 0 0 0 0 0 0 0.4421 -8.2878 1.4149 C 0 0 0 0 0 0 0.0383 -8.1423 2.5670 O 0 0 0 0 0 0 -3.7837 -2.3574 2.8116 C 0 0 0 0 0 0 -3.1237 -2.1788 4.1842 C 0 0 0 0 0 0 -1.6219 -0.9583 -1.7861 H 0 0 0 0 0 0 -0.8916 0.4288 -2.5881 H 0 0 0 0 0 0 -2.6417 0.3398 -2.4028 H 0 0 0 0 0 0 -0.6115 0.6689 -0.1157 H 0 0 0 0 0 0 -1.6181 1.9279 -0.7409 H 0 0 0 0 0 0 -3.8462 2.2432 -0.0617 H 0 0 0 0 0 0 -5.7243 1.6739 1.4436 H 0 0 0 0 0 0 -5.6854 -0.4313 2.7458 H 0 0 0 0 0 0 -1.7962 -2.5608 0.6548 H 0 0 0 0 0 0 1.3425 -2.4819 0.7521 H 0 0 0 0 0 0 1.0436 -2.8962 2.4411 H 0 0 0 0 0 0 -1.2643 -6.2619 1.2063 H 0 0 0 0 0 0 -0.8906 -5.9212 -0.4777 H 0 0 0 0 0 0 2.6331 -9.7790 -2.1880 H 0 0 0 0 0 0 1.2499 -10.6666 -1.5777 H 0 0 0 0 0 0 4.0950 -10.6365 -0.4248 H 0 0 0 0 0 0 3.2939 -12.0114 -1.1260 H 0 0 0 0 0 0 3.4131 -12.0662 1.4211 H 0 0 0 0 0 0 1.8037 -12.2354 0.7848 H 0 0 0 0 0 0 2.9759 -9.7040 2.0676 H 0 0 0 0 0 0 1.6601 -10.6890 2.6761 H 0 0 0 0 0 0 -4.8189 -2.6730 2.9466 H 0 0 0 0 0 0 -3.3022 -3.1683 2.2656 H 0 0 0 0 0 0 -2.0801 -1.8788 4.0868 H 0 0 0 0 0 0 -3.6335 -1.4108 4.7667 H 0 0 0 0 0 0 -3.1524 -3.1060 4.7565 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 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 30 1 0 0 0 8 9 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 41 1 0 0 0 12 42 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 43 1 0 0 0 16 44 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 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 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 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03395323 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > -12.2715 > 6.02599e-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 > ZINC03395323-838 $$$$ ZINC03395326 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 0.7586 2.1869 1.8035 C 0 0 0 0 0 0 -0.2405 1.3628 0.9820 C 0 0 0 0 0 0 0.2205 -0.0752 0.7801 C 0 0 0 0 0 0 0.8374 -0.4118 -0.4429 C 0 0 0 0 0 0 1.3080 -1.7163 -0.6721 C 0 0 0 0 0 0 1.1753 -2.6957 0.3270 C 0 0 0 0 0 0 0.5679 -2.3815 1.5599 C 0 0 0 0 0 0 0.0690 -1.0712 1.7829 C 0 0 0 0 0 0 -0.5061 -0.7616 3.0389 N 0 0 0 0 0 0 -1.8164 -0.6301 3.2979 C 0 0 0 0 0 0 -2.6834 -0.6084 2.4267 O 0 0 0 0 0 0 -2.2139 -0.4718 4.7670 C 0 0 0 0 0 0 -1.1353 -0.8702 5.6110 O 0 0 0 0 0 0 -1.2949 -0.8248 6.9352 C 0 0 0 0 0 0 -2.3134 -0.4508 7.5186 O 0 0 0 0 0 0 -0.0454 -1.2946 7.6836 C 0 0 0 0 0 0 -0.2551 -1.2496 9.1306 N 0 0 0 0 0 0 -0.0420 -0.1671 9.8793 C 0 0 0 0 0 0 0.4739 0.8830 9.4985 O 0 0 0 0 0 0 -0.5769 -0.3827 11.2914 C 0 0 2 0 0 0 -1.5376 0.1346 11.2942 H 0 0 0 0 0 0 0.2635 0.2182 12.4443 C 0 0 0 0 0 0 1.3655 -0.7125 12.9611 C 0 0 0 0 0 0 0.7663 -2.0686 13.3429 C 0 0 0 0 0 0 0.1978 -2.7613 12.0999 C 0 0 0 0 0 0 -0.8470 -1.9075 11.3305 C 0 0 2 0 0 0 -1.8515 -2.1030 11.7070 H 0 0 0 0 0 0 -0.7673 -2.2567 9.8420 C 0 0 0 0 0 0 -1.0940 -3.3553 9.3954 O 0 0 0 0 0 0 0.4490 -3.4796 2.6090 C 0 0 0 0 0 0 -0.8741 -4.2462 2.4964 C 0 0 0 0 0 0 1.7342 2.2162 1.3175 H 0 0 0 0 0 0 0.4122 3.2139 1.9193 H 0 0 0 0 0 0 0.8941 1.7672 2.8001 H 0 0 0 0 0 0 -0.3802 1.8330 0.0082 H 0 0 0 0 0 0 -1.2239 1.3835 1.4488 H 0 0 0 0 0 0 0.9563 0.3349 -1.2143 H 0 0 0 0 0 0 1.7751 -1.9644 -1.6141 H 0 0 0 0 0 0 1.5417 -3.6947 0.1411 H 0 0 0 0 0 0 0.0848 -0.8437 3.8512 H 0 0 0 0 0 0 -2.4806 0.5709 4.9486 H 0 0 0 0 0 0 -3.0982 -1.0821 4.9609 H 0 0 0 0 0 0 0.1976 -2.3109 7.3719 H 0 0 0 0 0 0 0.7973 -0.6597 7.4080 H 0 0 0 0 0 0 0.6995 1.1717 12.1406 H 0 0 0 0 0 0 -0.4060 0.4570 13.2716 H 0 0 0 0 0 0 2.1423 -0.8390 12.2052 H 0 0 0 0 0 0 1.8500 -0.2617 13.8284 H 0 0 0 0 0 0 1.5321 -2.6988 13.7976 H 0 0 0 0 0 0 -0.0138 -1.9396 14.0950 H 0 0 0 0 0 0 -0.2548 -3.7125 12.3842 H 0 0 0 0 0 0 1.0368 -3.0234 11.4512 H 0 0 0 0 0 0 1.2809 -4.1748 2.4899 H 0 0 0 0 0 0 0.5591 -3.0647 3.6107 H 0 0 0 0 0 0 -0.9394 -5.0287 3.2524 H 0 0 0 0 0 0 -1.7295 -3.5831 2.6277 H 0 0 0 0 0 0 -0.9711 -4.7181 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 3 1 0 0 0 2 35 1 0 0 0 2 36 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 30 1 0 0 0 8 9 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 41 1 0 0 0 12 42 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 43 1 0 0 0 16 44 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 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 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 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03395326 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > -20.2674 > 9.35965e-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 > ZINC03395326-839 $$$$ ZINC03395381 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.3310 1.3550 -2.4828 C 0 0 0 0 0 0 0.0219 2.2863 -1.3021 C 0 0 0 0 0 0 0.2737 3.7598 -1.6725 C 0 0 0 0 0 0 -1.3879 2.0250 -0.7563 C 0 0 0 0 0 0 -2.4900 2.7338 -1.2909 C 0 0 0 0 0 0 -3.7916 2.5282 -0.7994 C 0 0 0 0 0 0 -4.0127 1.5985 0.2296 C 0 0 0 0 0 0 -2.9332 0.8697 0.7582 C 0 0 0 0 0 0 -1.6173 1.0744 0.2769 C 0 0 0 0 0 0 -0.5323 0.2891 0.7530 N 0 0 0 0 0 0 -0.3345 -0.2239 1.9805 C 0 0 0 0 0 0 -1.1102 -0.0726 2.9222 O 0 0 0 0 0 0 0.9317 -1.0704 2.1933 C 0 0 0 0 0 0 1.8698 -0.9423 1.1201 O 0 0 0 0 0 0 2.7114 0.1018 1.0707 C 0 0 0 0 0 0 2.6955 1.0671 1.8341 O 0 0 0 0 0 0 3.7117 -0.0173 -0.0810 C 0 0 0 0 0 0 4.6558 1.0999 -0.0686 N 0 0 0 0 0 0 5.7906 1.1128 0.6352 C 0 0 0 0 0 0 6.2124 0.1900 1.3303 O 0 0 0 0 0 0 6.5640 2.4176 0.4270 C 0 0 1 0 0 0 6.8258 2.8551 1.3909 H 0 0 0 0 0 0 7.8444 2.1127 -0.3977 C 0 0 0 0 0 0 8.2931 3.2728 -1.2927 C 0 0 0 0 0 0 7.1506 3.6933 -2.2210 C 0 0 0 0 0 0 5.9830 4.2436 -1.3954 C 0 0 0 0 0 0 5.4946 3.2850 -0.2825 C 0 0 1 0 0 0 4.9969 3.8980 0.4707 H 0 0 0 0 0 0 4.4398 2.2605 -0.6863 C 0 0 0 0 0 0 3.5057 2.5063 -1.4477 O 0 0 0 0 0 0 -0.3541 1.5311 -3.3126 H 0 0 0 0 0 0 1.3456 1.5103 -2.8510 H 0 0 0 0 0 0 0.2407 0.3072 -2.1967 H 0 0 0 0 0 0 0.7404 2.0727 -0.5106 H 0 0 0 0 0 0 0.0441 4.4185 -0.8343 H 0 0 0 0 0 0 1.3199 3.9205 -1.9326 H 0 0 0 0 0 0 -0.3151 4.0819 -2.5304 H 0 0 0 0 0 0 -2.3547 3.4476 -2.0882 H 0 0 0 0 0 0 -4.6208 3.0828 -1.2144 H 0 0 0 0 0 0 -5.0109 1.4342 0.6083 H 0 0 0 0 0 0 -3.1363 0.1422 1.5303 H 0 0 0 0 0 0 0.2345 0.1606 0.1131 H 0 0 0 0 0 0 1.3875 -0.8186 3.1532 H 0 0 0 0 0 0 0.6310 -2.1159 2.2600 H 0 0 0 0 0 0 4.2499 -0.9614 0.0097 H 0 0 0 0 0 0 3.1701 -0.0424 -1.0271 H 0 0 0 0 0 0 8.6529 1.8395 0.2822 H 0 0 0 0 0 0 7.6954 1.2380 -1.0350 H 0 0 0 0 0 0 9.1590 2.9687 -1.8828 H 0 0 0 0 0 0 8.6166 4.1183 -0.6834 H 0 0 0 0 0 0 6.8227 2.8478 -2.8280 H 0 0 0 0 0 0 7.4990 4.4565 -2.9185 H 0 0 0 0 0 0 5.1573 4.5104 -2.0576 H 0 0 0 0 0 0 6.2960 5.1800 -0.9319 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 34 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 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 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03395381 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > -22.444 > 0.000106087 > 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 > ZINC03395381-840 $$$$ ZINC03395384 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.7024 1.1727 1.8221 C 0 0 0 0 0 0 -5.4485 0.7197 0.5587 C 0 0 0 0 0 0 -6.2820 -0.5461 0.8290 C 0 0 0 0 0 0 -6.2572 1.8781 -0.0421 C 0 0 0 0 0 0 -7.6001 2.0791 0.3561 C 0 0 0 0 0 0 -8.3655 3.1284 -0.1833 C 0 0 0 0 0 0 -7.7931 4.0018 -1.1223 C 0 0 0 0 0 0 -6.4545 3.8295 -1.5158 C 0 0 0 0 0 0 -5.6767 2.7713 -0.9860 C 0 0 0 0 0 0 -4.3050 2.6076 -1.3223 N 0 0 0 0 0 0 -3.6124 3.0164 -2.3996 C 0 0 0 0 0 0 -4.0876 3.6573 -3.3341 O 0 0 0 0 0 0 -2.1316 2.6247 -2.4353 C 0 0 0 0 0 0 -1.8074 1.8194 -1.3018 O 0 0 0 0 0 0 -0.5628 1.3591 -1.1626 C 0 0 0 0 0 0 0.3668 1.5680 -1.9430 O 0 0 0 0 0 0 -0.3981 0.5203 0.1070 C 0 0 0 0 0 0 0.9510 -0.0354 0.1943 N 0 0 0 0 0 0 1.3201 -1.2034 -0.3498 C 0 0 0 0 0 0 0.6116 -1.9682 -1.0017 O 0 0 0 0 0 0 2.7601 -1.5006 0.0432 C 0 0 1 0 0 0 2.6850 -2.0741 0.9694 H 0 0 0 0 0 0 3.7384 -2.2246 -0.8842 C 0 0 0 0 0 0 5.0865 -2.3337 -0.1208 C 0 0 0 0 0 0 5.5875 -0.9858 0.4790 C 0 0 0 0 0 0 4.4987 -0.1928 1.2519 C 0 0 0 0 0 0 3.2784 -0.1052 0.3330 C 0 0 2 0 0 0 3.5886 0.3802 -0.5951 H 0 0 0 0 0 0 1.9960 0.6114 0.7298 C 0 0 0 0 0 0 1.9605 1.6510 1.3852 O 0 0 0 0 0 0 -5.4004 1.4901 2.5977 H 0 0 0 0 0 0 -4.0926 0.3675 2.2329 H 0 0 0 0 0 0 -4.0408 2.0137 1.6130 H 0 0 0 0 0 0 -4.7049 0.4077 -0.1746 H 0 0 0 0 0 0 -6.8221 -0.8581 -0.0658 H 0 0 0 0 0 0 -5.6401 -1.3759 1.1263 H 0 0 0 0 0 0 -7.0068 -0.4044 1.6302 H 0 0 0 0 0 0 -8.0653 1.4331 1.0840 H 0 0 0 0 0 0 -9.3913 3.2657 0.1273 H 0 0 0 0 0 0 -8.3754 4.8126 -1.5352 H 0 0 0 0 0 0 -6.0390 4.5352 -2.2193 H 0 0 0 0 0 0 -3.7591 2.0421 -0.6908 H 0 0 0 0 0 0 -1.5269 3.5333 -2.4458 H 0 0 0 0 0 0 -1.9342 2.0814 -3.3615 H 0 0 0 0 0 0 -0.6019 1.1445 0.9776 H 0 0 0 0 0 0 -1.1332 -0.2852 0.1028 H 0 0 0 0 0 0 3.8629 -1.6775 -1.8200 H 0 0 0 0 0 0 3.3607 -3.2147 -1.1439 H 0 0 0 0 0 0 5.8501 -2.7520 -0.7780 H 0 0 0 0 0 0 4.9711 -3.0526 0.6918 H 0 0 0 0 0 0 5.9609 -0.3628 -0.3354 H 0 0 0 0 0 0 6.4450 -1.1662 1.1288 H 0 0 0 0 0 0 4.8580 0.8048 1.5088 H 0 0 0 0 0 0 4.2451 -0.6901 2.1892 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 34 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 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 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03395384 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > -11.7661 > 0.000118637 > 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 > ZINC03395384-841 $$$$ ZINC03395386 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.3882 4.4105 2.5192 C 0 0 0 0 0 0 1.1556 4.6500 1.2113 C 0 0 0 0 0 0 2.3625 5.5803 1.4332 C 0 0 0 0 0 0 1.5252 3.3183 0.5454 C 0 0 0 0 0 0 2.7437 2.6815 0.8809 C 0 0 0 0 0 0 3.1185 1.4687 0.2754 C 0 0 0 0 0 0 2.2715 0.8667 -0.6693 C 0 0 0 0 0 0 1.0473 1.4738 -0.9991 C 0 0 0 0 0 0 0.6635 2.6989 -0.4019 C 0 0 0 0 0 0 -0.6045 3.2807 -0.6736 N 0 0 0 0 0 0 -1.3155 3.2623 -1.8151 C 0 0 0 0 0 0 -0.9468 2.7027 -2.8457 O 0 0 0 0 0 0 -2.6827 3.9670 -1.8044 C 0 0 0 0 0 0 -2.8749 4.7869 -0.6470 O 0 0 0 0 0 0 -2.3586 6.0245 -0.5939 C 0 0 0 0 0 0 -1.6071 6.5198 -1.4333 O 0 0 0 0 0 0 -2.7875 6.7753 0.6685 C 0 0 0 0 0 0 -2.2773 8.1451 0.6580 N 0 0 0 0 0 0 -1.0713 8.4983 1.1220 C 0 0 0 0 0 0 -0.3065 7.7995 1.7834 O 0 0 0 0 0 0 -0.7408 9.8998 0.6315 C 0 0 2 0 0 0 -0.2156 9.7438 -0.3135 H 0 0 0 0 0 0 0.0655 10.9008 1.4615 C 0 0 0 0 0 0 0.1915 12.1926 0.6088 C 0 0 0 0 0 0 -1.1622 12.7119 0.0382 C 0 0 0 0 0 0 -2.0328 11.6113 -0.6271 C 0 0 0 0 0 0 -2.1275 10.4556 0.3713 C 0 0 1 0 0 0 -2.5580 10.8431 1.2970 H 0 0 0 0 0 0 -2.9059 9.1799 0.0822 C 0 0 0 0 0 0 -3.9744 9.1472 -0.5248 O 0 0 0 0 0 0 0.0905 5.3534 2.9792 H 0 0 0 0 0 0 -0.5161 3.8268 2.3478 H 0 0 0 0 0 0 0.9999 3.8679 3.2406 H 0 0 0 0 0 0 0.5014 5.2020 0.5364 H 0 0 0 0 0 0 2.9093 5.7397 0.5033 H 0 0 0 0 0 0 2.0377 6.5580 1.7889 H 0 0 0 0 0 0 3.0589 5.1923 2.1755 H 0 0 0 0 0 0 3.4111 3.1138 1.6098 H 0 0 0 0 0 0 4.0556 0.9994 0.5381 H 0 0 0 0 0 0 2.5530 -0.0665 -1.1348 H 0 0 0 0 0 0 0.4036 0.9753 -1.7089 H 0 0 0 0 0 0 -0.9924 3.8559 0.0561 H 0 0 0 0 0 0 -2.8090 4.5414 -2.7245 H 0 0 0 0 0 0 -3.4572 3.2002 -1.8112 H 0 0 0 0 0 0 -3.8765 6.7846 0.7260 H 0 0 0 0 0 0 -2.4191 6.2440 1.5466 H 0 0 0 0 0 0 1.0513 10.4975 1.6979 H 0 0 0 0 0 0 -0.4297 11.1071 2.4114 H 0 0 0 0 0 0 0.8654 11.9952 -0.2265 H 0 0 0 0 0 0 0.6712 12.9776 1.1950 H 0 0 0 0 0 0 -0.9780 13.5176 -0.6739 H 0 0 0 0 0 0 -1.7310 13.1629 0.8528 H 0 0 0 0 0 0 -1.5891 11.2773 -1.5663 H 0 0 0 0 0 0 -3.0256 11.9959 -0.8651 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 34 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 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 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03395386 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > -14.4206 > 0.00012019 > 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 > ZINC03395386-842 $$$$ ZINC03395389 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.9458 2.1080 -2.6638 C 0 0 0 0 0 0 0.1233 2.6946 -1.5066 C 0 0 0 0 0 0 -0.2628 4.1587 -1.7746 C 0 0 0 0 0 0 -1.1001 1.8248 -1.2057 C 0 0 0 0 0 0 -2.1382 1.7728 -2.1646 C 0 0 0 0 0 0 -3.2920 1.0003 -1.9439 C 0 0 0 0 0 0 -3.4190 0.2597 -0.7577 C 0 0 0 0 0 0 -2.3921 0.2924 0.2021 C 0 0 0 0 0 0 -1.2292 1.0757 -0.0021 C 0 0 0 0 0 0 -0.1713 1.0659 0.9508 N 0 0 0 0 0 0 -0.2567 0.9483 2.2899 C 0 0 0 0 0 0 -1.3163 0.8843 2.9109 O 0 0 0 0 0 0 1.0596 0.9371 3.0692 C 0 0 0 0 0 0 2.0864 0.3824 2.2592 O 0 0 0 0 0 0 3.3437 0.3698 2.7012 C 0 0 0 0 0 0 3.7302 0.7923 3.7879 O 0 0 0 0 0 0 4.3193 -0.1383 1.6446 C 0 0 0 0 0 0 4.9332 0.9947 0.9481 N 0 0 0 0 0 0 4.2821 1.8184 0.1226 C 0 0 0 0 0 0 3.1078 1.7079 -0.2315 O 0 0 0 0 0 0 5.1730 2.9893 -0.2771 C 0 0 2 0 0 0 4.8530 3.8053 0.3728 H 0 0 0 0 0 0 5.0362 3.4935 -1.7336 C 0 0 0 0 0 0 5.9204 2.7432 -2.7346 C 0 0 0 0 0 0 7.3769 2.7696 -2.2631 C 0 0 0 0 0 0 7.5173 2.0093 -0.9397 C 0 0 0 0 0 0 6.5758 2.5258 0.1829 C 0 0 2 0 0 0 7.0645 3.3120 0.7593 H 0 0 0 0 0 0 6.2118 1.3520 1.0964 C 0 0 0 0 0 0 7.0358 0.7973 1.8201 O 0 0 0 0 0 0 0.3709 2.0664 -3.5890 H 0 0 0 0 0 0 1.8377 2.7039 -2.8544 H 0 0 0 0 0 0 1.2740 1.0946 -2.4305 H 0 0 0 0 0 0 0.7725 2.7240 -0.6347 H 0 0 0 0 0 0 -0.8230 4.5715 -0.9349 H 0 0 0 0 0 0 0.6243 4.7773 -1.9123 H 0 0 0 0 0 0 -0.8772 4.2663 -2.6681 H 0 0 0 0 0 0 -2.0546 2.3302 -3.0854 H 0 0 0 0 0 0 -4.0773 0.9739 -2.6855 H 0 0 0 0 0 0 -4.3004 -0.3398 -0.5831 H 0 0 0 0 0 0 -2.5101 -0.3030 1.0956 H 0 0 0 0 0 0 0.7645 1.1936 0.5881 H 0 0 0 0 0 0 1.3012 1.9613 3.3590 H 0 0 0 0 0 0 0.9382 0.3503 3.9816 H 0 0 0 0 0 0 5.0754 -0.7580 2.1285 H 0 0 0 0 0 0 3.7928 -0.7700 0.9287 H 0 0 0 0 0 0 3.9950 3.4495 -2.0557 H 0 0 0 0 0 0 5.3022 4.5510 -1.7600 H 0 0 0 0 0 0 5.5765 1.7141 -2.8510 H 0 0 0 0 0 0 5.8390 3.2083 -3.7181 H 0 0 0 0 0 0 8.0204 2.3154 -3.0181 H 0 0 0 0 0 0 7.7185 3.7993 -2.1462 H 0 0 0 0 0 0 8.5509 2.0616 -0.5941 H 0 0 0 0 0 0 7.3345 0.9514 -1.1421 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 34 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 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 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03395389 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > -21.2685 > 0.000107041 > 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 > ZINC03395389-843 $$$$ ZINC03395511 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6163 4.8171 1.9216 C 0 0 0 0 0 0 1.9291 3.3393 1.6806 C 0 0 0 0 0 0 1.2196 2.9154 0.5260 O 0 0 0 0 0 0 1.3477 1.6043 0.1228 C 0 0 0 0 0 0 0.6224 1.2149 -1.0191 C 0 0 0 0 0 0 0.6896 -0.1039 -1.5070 C 0 0 0 0 0 0 1.4895 -1.0675 -0.8490 C 0 0 0 0 0 0 2.2247 -0.6785 0.2900 C 0 0 0 0 0 0 2.1550 0.6416 0.7759 C 0 0 0 0 0 0 1.6266 -2.4148 -1.2807 N 0 0 0 0 0 0 0.8953 -3.1267 -2.1576 C 0 0 0 0 0 0 -0.0823 -2.6946 -2.7634 O 0 0 0 0 0 0 1.3290 -4.5780 -2.3875 C 0 0 0 0 0 0 2.4210 -4.9137 -1.5320 O 0 0 0 0 0 0 2.9382 -6.1438 -1.5925 C 0 0 0 0 0 0 2.5509 -7.0441 -2.3386 O 0 0 0 0 0 0 4.0974 -6.3329 -0.6112 C 0 0 0 0 0 0 4.6571 -7.6804 -0.7171 N 0 0 0 0 0 0 5.6275 -8.0207 -1.5687 C 0 0 0 0 0 0 6.2018 -7.2557 -2.3420 O 0 0 0 0 0 0 6.0033 -9.4982 -1.4289 C 0 0 1 0 0 0 5.9851 -9.9826 -2.4056 H 0 0 0 0 0 0 7.4203 -9.5954 -0.8000 C 0 0 0 0 0 0 7.6294 -10.8461 0.0602 C 0 0 0 0 0 0 6.5577 -10.9189 1.1511 C 0 0 0 0 0 0 5.1749 -11.0896 0.5137 C 0 0 0 0 0 0 4.8375 -10.0180 -0.5514 C 0 0 1 0 0 0 4.0810 -10.4495 -1.2089 H 0 0 0 0 0 0 4.1962 -8.7322 -0.0395 C 0 0 0 0 0 0 3.3461 -8.7010 0.8494 O 0 0 0 0 0 0 1.9191 5.4234 1.0677 H 0 0 0 0 0 0 0.5480 4.9684 2.0774 H 0 0 0 0 0 0 2.1406 5.1897 2.8014 H 0 0 0 0 0 0 1.6265 2.7539 2.5502 H 0 0 0 0 0 0 3.0030 3.2106 1.5364 H 0 0 0 0 0 0 0.0060 1.9401 -1.5297 H 0 0 0 0 0 0 0.1211 -0.3450 -2.3921 H 0 0 0 0 0 0 2.8485 -1.3912 0.8089 H 0 0 0 0 0 0 2.7319 0.8905 1.6529 H 0 0 0 0 0 0 2.3600 -2.9548 -0.8468 H 0 0 0 0 0 0 0.4774 -5.2336 -2.1960 H 0 0 0 0 0 0 1.6118 -4.6970 -3.4351 H 0 0 0 0 0 0 4.8685 -5.5906 -0.8200 H 0 0 0 0 0 0 3.7404 -6.1549 0.4036 H 0 0 0 0 0 0 8.1683 -9.5663 -1.5938 H 0 0 0 0 0 0 7.6276 -8.7230 -0.1761 H 0 0 0 0 0 0 8.6211 -10.8188 0.5144 H 0 0 0 0 0 0 7.5990 -11.7427 -0.5609 H 0 0 0 0 0 0 6.5831 -10.0207 1.7702 H 0 0 0 0 0 0 6.7609 -11.7584 1.8177 H 0 0 0 0 0 0 4.4102 -11.1063 1.2924 H 0 0 0 0 0 0 5.1285 -12.0719 0.0420 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 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 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 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03395511 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > -22.002 > 5.79785e-05 > 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 > ZINC03395511-844 $$$$ ZINC03395514 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -10.5069 5.4252 2.3268 C 0 0 0 0 0 0 -9.1295 4.7825 2.1560 C 0 0 0 0 0 0 -8.9931 4.3722 0.8035 O 0 0 0 0 0 0 -7.8221 3.7554 0.4208 C 0 0 0 0 0 0 -7.7247 3.3516 -0.9243 C 0 0 0 0 0 0 -6.5671 2.7132 -1.4085 C 0 0 0 0 0 0 -5.4771 2.4609 -0.5427 C 0 0 0 0 0 0 -5.5678 2.8723 0.8033 C 0 0 0 0 0 0 -6.7274 3.5103 1.2848 C 0 0 0 0 0 0 -4.2670 1.8362 -0.9501 N 0 0 0 0 0 0 -3.9785 1.1418 -2.0659 C 0 0 0 0 0 0 -4.7762 0.9152 -2.9723 O 0 0 0 0 0 0 -2.5513 0.5962 -2.1799 C 0 0 0 0 0 0 -1.7923 0.9374 -1.0203 O 0 0 0 0 0 0 -0.5198 0.5394 -0.9378 C 0 0 0 0 0 0 0.0798 -0.1133 -1.7931 O 0 0 0 0 0 0 0.1444 0.9912 0.3651 C 0 0 0 0 0 0 1.5146 0.4893 0.4540 N 0 0 0 0 0 0 1.8475 -0.7027 0.9688 C 0 0 0 0 0 0 1.0797 -1.5484 1.4237 O 0 0 0 0 0 0 3.3643 -0.8260 0.9935 C 0 0 1 0 0 0 3.6611 -0.4372 1.9698 H 0 0 0 0 0 0 4.0901 -2.1548 0.7724 C 0 0 0 0 0 0 5.6114 -1.8605 0.8772 C 0 0 0 0 0 0 6.0898 -0.6683 -0.0045 C 0 0 0 0 0 0 5.2024 0.6009 0.1109 C 0 0 0 0 0 0 3.7553 0.1503 -0.0989 C 0 0 2 0 0 0 3.6906 -0.3341 -1.0759 H 0 0 0 0 0 0 2.5782 1.1142 -0.0709 C 0 0 0 0 0 0 2.6110 2.2571 -0.5230 O 0 0 0 0 0 0 -10.6166 6.2907 1.6732 H 0 0 0 0 0 0 -11.2996 4.7180 2.0814 H 0 0 0 0 0 0 -10.6591 5.7577 3.3536 H 0 0 0 0 0 0 -9.0391 3.9254 2.8252 H 0 0 0 0 0 0 -8.3534 5.5043 2.4152 H 0 0 0 0 0 0 -8.5505 3.5361 -1.5955 H 0 0 0 0 0 0 -6.5423 2.4343 -2.4508 H 0 0 0 0 0 0 -4.7489 2.6983 1.4854 H 0 0 0 0 0 0 -6.7517 3.8026 2.3229 H 0 0 0 0 0 0 -3.4973 1.8772 -0.2993 H 0 0 0 0 0 0 -2.0878 1.0115 -3.0768 H 0 0 0 0 0 0 -2.5991 -0.4876 -2.3014 H 0 0 0 0 0 0 0.1426 2.0807 0.4093 H 0 0 0 0 0 0 -0.4406 0.6281 1.2107 H 0 0 0 0 0 0 3.8403 -2.5757 -0.2027 H 0 0 0 0 0 0 3.7864 -2.8879 1.5211 H 0 0 0 0 0 0 6.1792 -2.7573 0.6252 H 0 0 0 0 0 0 5.8542 -1.6406 1.9180 H 0 0 0 0 0 0 6.1017 -0.9922 -1.0465 H 0 0 0 0 0 0 7.1239 -0.4200 0.2386 H 0 0 0 0 0 0 5.4869 1.3396 -0.6399 H 0 0 0 0 0 0 5.3247 1.0754 1.0856 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 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 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 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03395514 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > -14.0044 > 0.00010505 > 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 > ZINC03395514-845 $$$$ ZINC03395516 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.9016 -11.4157 4.6782 C 0 0 0 0 0 0 -1.7937 -9.9321 4.3220 C 0 0 0 0 0 0 -0.4811 -9.4917 4.6374 O 0 0 0 0 0 0 -0.1586 -8.1728 4.4036 C 0 0 0 0 0 0 1.1474 -7.7673 4.7375 C 0 0 0 0 0 0 1.5694 -6.4396 4.5350 C 0 0 0 0 0 0 0.6786 -5.4833 3.9933 C 0 0 0 0 0 0 -0.6277 -5.8884 3.6490 C 0 0 0 0 0 0 -1.0470 -7.2173 3.8533 C 0 0 0 0 0 0 1.0251 -4.1278 3.7424 N 0 0 0 0 0 0 2.0756 -3.4043 4.1710 C 0 0 0 0 0 0 2.9629 -3.8307 4.9058 O 0 0 0 0 0 0 2.1367 -1.9471 3.7018 C 0 0 0 0 0 0 0.9629 -1.6117 2.9624 O 0 0 0 0 0 0 0.8402 -0.3780 2.4649 C 0 0 0 0 0 0 1.6684 0.5255 2.5872 O 0 0 0 0 0 0 -0.4746 -0.1888 1.7044 C 0 0 0 0 0 0 -0.5527 1.1497 1.1216 N 0 0 0 0 0 0 -1.0096 2.2273 1.7750 C 0 0 0 0 0 0 -1.5966 2.2387 2.8553 O 0 0 0 0 0 0 -0.6176 3.4784 1.0026 C 0 0 2 0 0 0 0.3499 3.7670 1.4195 H 0 0 0 0 0 0 -1.4991 4.7277 0.9435 C 0 0 0 0 0 0 -0.7434 5.7705 0.0756 C 0 0 0 0 0 0 -0.2495 5.2181 -1.2950 C 0 0 0 0 0 0 0.4739 3.8470 -1.2013 C 0 0 0 0 0 0 -0.4366 2.9185 -0.3950 C 0 0 1 0 0 0 -1.4001 2.8627 -0.9059 H 0 0 0 0 0 0 -0.0732 1.4728 -0.0877 C 0 0 0 0 0 0 0.5044 0.7252 -0.8745 O 0 0 0 0 0 0 -2.8959 -11.8011 4.4529 H 0 0 0 0 0 0 -1.1771 -12.0049 4.1157 H 0 0 0 0 0 0 -1.7113 -11.5760 5.7396 H 0 0 0 0 0 0 -2.5328 -9.3641 4.8891 H 0 0 0 0 0 0 -1.9964 -9.7946 3.2587 H 0 0 0 0 0 0 1.8369 -8.4868 5.1540 H 0 0 0 0 0 0 2.5847 -6.1860 4.7990 H 0 0 0 0 0 0 -1.3271 -5.1815 3.2279 H 0 0 0 0 0 0 -2.0569 -7.4786 3.5785 H 0 0 0 0 0 0 0.3749 -3.5915 3.1881 H 0 0 0 0 0 0 3.0287 -1.8150 3.0867 H 0 0 0 0 0 0 2.2360 -1.3003 4.5756 H 0 0 0 0 0 0 -1.3097 -0.3476 2.3874 H 0 0 0 0 0 0 -0.5462 -0.9416 0.9188 H 0 0 0 0 0 0 -1.6784 5.1185 1.9463 H 0 0 0 0 0 0 -2.4746 4.4958 0.5139 H 0 0 0 0 0 0 0.1218 6.1293 0.6355 H 0 0 0 0 0 0 -1.3745 6.6458 -0.0841 H 0 0 0 0 0 0 0.4043 5.9486 -1.7736 H 0 0 0 0 0 0 -1.1106 5.1147 -1.9572 H 0 0 0 0 0 0 1.4469 3.9513 -0.7188 H 0 0 0 0 0 0 0.6560 3.4380 -2.1963 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 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 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 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03395516 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > -14.006 > 0.000116582 > 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 > ZINC03395516-846 $$$$ ZINC03395518 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6528 4.8326 1.8874 C 0 0 0 0 0 0 1.9623 3.3533 1.6516 C 0 0 0 0 0 0 1.2285 2.9193 0.5160 O 0 0 0 0 0 0 1.3497 1.6051 0.1207 C 0 0 0 0 0 0 0.6003 1.2057 -1.0021 C 0 0 0 0 0 0 0.6587 -0.1169 -1.4807 C 0 0 0 0 0 0 1.4740 -1.0743 -0.8324 C 0 0 0 0 0 0 2.2330 -0.6752 0.2872 C 0 0 0 0 0 0 2.1721 0.6486 0.7639 C 0 0 0 0 0 0 1.6035 -2.4248 -1.2562 N 0 0 0 0 0 0 0.8543 -3.1446 -2.1114 C 0 0 0 0 0 0 -0.1367 -2.7185 -2.6994 O 0 0 0 0 0 0 1.2849 -4.5972 -2.3389 C 0 0 0 0 0 0 2.3954 -4.9247 -1.5044 O 0 0 0 0 0 0 2.9128 -6.1547 -1.5662 C 0 0 0 0 0 0 2.5107 -7.0615 -2.2966 O 0 0 0 0 0 0 4.0931 -6.3346 -0.6086 C 0 0 0 0 0 0 4.6522 -7.6823 -0.7158 N 0 0 0 0 0 0 4.2075 -8.7292 -0.0201 C 0 0 0 0 0 0 3.3766 -8.6921 0.8866 O 0 0 0 0 0 0 4.8394 -10.0183 -0.5355 C 0 0 2 0 0 0 4.0695 -10.4559 -1.1732 H 0 0 0 0 0 0 5.2011 -11.0810 0.5305 C 0 0 0 0 0 0 6.5971 -10.9036 1.1366 C 0 0 0 0 0 0 7.6450 -10.8380 0.0224 C 0 0 0 0 0 0 7.4157 -9.5944 -0.8430 C 0 0 0 0 0 0 5.9854 -9.5040 -1.4420 C 0 0 2 0 0 0 5.9468 -9.9962 -2.4142 H 0 0 0 0 0 0 5.6045 -8.0282 -1.5854 C 0 0 0 0 0 0 6.1610 -7.2685 -2.3769 O 0 0 0 0 0 0 1.9362 5.4324 1.0223 H 0 0 0 0 0 0 0.5879 4.9840 2.0651 H 0 0 0 0 0 0 2.1954 5.2129 2.7527 H 0 0 0 0 0 0 1.6793 2.7745 2.5322 H 0 0 0 0 0 0 3.0329 3.2247 1.4852 H 0 0 0 0 0 0 -0.0279 1.9261 -1.5050 H 0 0 0 0 0 0 0.0715 -0.3658 -2.3514 H 0 0 0 0 0 0 2.8689 -1.3830 0.7982 H 0 0 0 0 0 0 2.7675 0.9053 1.6261 H 0 0 0 0 0 0 2.3467 -2.9605 -0.8340 H 0 0 0 0 0 0 0.4384 -5.2522 -2.1239 H 0 0 0 0 0 0 1.5452 -4.7243 -3.3914 H 0 0 0 0 0 0 4.8585 -5.5931 -0.8398 H 0 0 0 0 0 0 3.7577 -6.1490 0.4122 H 0 0 0 0 0 0 4.4534 -11.0924 1.3256 H 0 0 0 0 0 0 5.1460 -12.0671 0.0677 H 0 0 0 0 0 0 6.6346 -10.0004 1.7479 H 0 0 0 0 0 0 6.8158 -11.7374 1.8053 H 0 0 0 0 0 0 8.6461 -10.8059 0.4549 H 0 0 0 0 0 0 7.6025 -11.7396 -0.5908 H 0 0 0 0 0 0 8.1464 -9.5708 -1.6529 H 0 0 0 0 0 0 7.6351 -8.7168 -0.2306 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 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 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 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03395518 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > -22.002 > 0.000134919 > 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 > ZINC03395518-847 $$$$ ZINC03396337 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -6.1044 -9.4211 -0.8362 C 0 0 0 0 0 0 -5.5211 -8.4887 -1.9059 C 0 0 0 0 0 0 -6.3749 -7.3229 -2.1418 N 0 0 0 0 0 0 -7.3170 -7.5262 -3.2440 C 0 0 0 0 0 0 -6.7609 -7.0108 -4.5776 C 0 0 0 0 0 0 -6.3009 -6.1717 -1.4127 C 0 0 0 0 0 0 -7.0315 -5.0170 -1.7862 C 0 0 0 0 0 0 -6.9547 -3.8278 -1.0353 C 0 0 0 0 0 0 -6.1452 -3.7535 0.1176 C 0 0 0 0 0 0 -5.4122 -4.8990 0.5006 C 0 0 0 0 0 0 -5.4903 -6.0861 -0.2540 C 0 0 0 0 0 0 -6.0825 -2.4797 0.8880 C 0 0 0 0 0 0 -6.6978 -1.4593 0.5711 O 0 0 0 0 0 0 -5.2685 -2.5480 1.9650 O 0 0 0 0 0 0 -5.0534 -1.4181 2.8137 C 0 0 1 0 0 0 -5.9767 -0.8488 2.9407 H 0 0 0 0 0 0 -4.6490 -1.9527 4.1986 C 0 0 0 0 0 0 -3.9874 -0.4830 2.2010 C 0 0 0 0 0 0 -2.8770 -0.3873 2.7223 O 0 0 0 0 0 0 -4.3533 0.1951 1.1019 N 0 0 0 0 0 0 -3.5791 1.0469 0.2737 C 0 0 0 0 0 0 -2.4762 1.7985 0.7425 C 0 0 0 0 0 0 -1.7538 2.6405 -0.1320 C 0 0 0 0 0 0 -2.1584 2.7242 -1.4834 C 0 0 0 0 0 0 -3.2649 1.9899 -1.9515 C 0 0 0 0 0 0 -3.9878 1.1473 -1.0736 C 0 0 0 0 0 0 -5.0841 0.3991 -1.4508 O 0 0 0 0 0 0 -5.4718 0.4084 -2.8164 C 0 0 0 0 0 0 -0.6012 3.4240 0.3573 N 0 3 0 0 0 0 -0.3259 3.3727 1.5513 O 0 0 0 0 0 0 0.0244 4.0978 -0.4555 O 0 5 0 0 0 0 -6.2253 -8.9132 0.1203 H 0 0 0 0 0 0 -7.0820 -9.7994 -1.1353 H 0 0 0 0 0 0 -5.4526 -10.2798 -0.6754 H 0 0 0 0 0 0 -5.3927 -9.0460 -2.8352 H 0 0 0 0 0 0 -4.5144 -8.1721 -1.6314 H 0 0 0 0 0 0 -7.5493 -8.5882 -3.3393 H 0 0 0 0 0 0 -8.2728 -7.0527 -3.0178 H 0 0 0 0 0 0 -5.8410 -7.5301 -4.8467 H 0 0 0 0 0 0 -7.4782 -7.1702 -5.3826 H 0 0 0 0 0 0 -6.5387 -5.9447 -4.5378 H 0 0 0 0 0 0 -7.6614 -5.0122 -2.6612 H 0 0 0 0 0 0 -7.5248 -2.9666 -1.3541 H 0 0 0 0 0 0 -4.7799 -4.8847 1.3765 H 0 0 0 0 0 0 -4.9143 -6.9305 0.0890 H 0 0 0 0 0 0 -4.4586 -1.1352 4.8950 H 0 0 0 0 0 0 -5.4362 -2.5747 4.6237 H 0 0 0 0 0 0 -3.7416 -2.5553 4.1405 H 0 0 0 0 0 0 -5.2571 -0.0577 0.7151 H 0 0 0 0 0 0 -2.1736 1.7426 1.7779 H 0 0 0 0 0 0 -1.6193 3.3629 -2.1686 H 0 0 0 0 0 0 -3.5394 2.0931 -2.9901 H 0 0 0 0 0 0 -6.3237 -0.2583 -2.9507 H 0 0 0 0 0 0 -5.7790 1.4047 -3.1369 H 0 0 0 0 0 0 -4.6687 0.0507 -3.4622 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 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 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 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03396337 > 15_S_14_18_17_16 > -12.5389 > 9.19412e-05 > 1 > 15_S_14_18_17_16 > 15_S_14_18_17_16 > ZINC03396337-848 $$$$ ZINC03397717 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -4.5171 -2.4124 4.0017 C 0 0 0 0 0 0 -4.9939 -1.6833 2.7335 C 0 0 1 0 0 0 -5.8988 -1.1307 2.9951 H 0 0 0 0 0 0 -3.9508 -0.6782 2.1954 C 0 0 0 0 0 0 -2.8198 -0.6418 2.6787 O 0 0 0 0 0 0 -4.3603 0.1287 1.2042 N 0 0 0 0 0 0 -3.6119 1.0578 0.4389 C 0 0 0 0 0 0 -2.4898 1.7564 0.9420 C 0 0 0 0 0 0 -1.7948 2.6814 0.1315 C 0 0 0 0 0 0 -2.2464 2.9013 -1.1895 C 0 0 0 0 0 0 -3.3719 2.2189 -1.6901 C 0 0 0 0 0 0 -4.0672 1.2928 -0.8763 C 0 0 0 0 0 0 -5.1783 0.5858 -1.2876 O 0 0 0 0 0 0 -5.6091 0.7240 -2.6331 C 0 0 0 0 0 0 -0.6219 3.4102 0.6559 N 0 3 0 0 0 0 -0.3060 3.2398 1.8285 O 0 0 0 0 0 0 -0.0211 4.1604 -0.1072 O 0 5 0 0 0 0 -5.2774 -2.6805 1.7486 O 0 0 0 0 0 0 -6.1484 -2.4533 0.7400 C 0 0 0 0 0 0 -6.7649 -1.3938 0.6092 O 0 0 0 0 0 0 -6.2659 -3.5958 -0.2045 C 0 0 0 0 0 0 -5.5700 -4.8086 0.0009 C 0 0 0 0 0 0 -5.6896 -5.8768 -0.9074 C 0 0 0 0 0 0 -6.5221 -5.7249 -2.0443 C 0 0 0 0 0 0 -7.2269 -4.5160 -2.2679 C 0 0 0 0 0 0 -7.0900 -3.4651 -1.3424 C 0 0 0 0 0 0 -8.0532 -4.2839 -3.3463 O 0 0 0 0 0 0 -8.2312 -5.3247 -4.2957 C 0 0 0 0 0 0 -4.9710 -7.0160 -0.6157 O 0 0 0 0 0 0 -5.0569 -8.1161 -1.5093 C 0 0 0 0 0 0 -4.2752 -1.7041 4.7949 H 0 0 0 0 0 0 -5.2867 -3.0848 4.3799 H 0 0 0 0 0 0 -3.6231 -3.0054 3.8042 H 0 0 0 0 0 0 -5.2835 -0.0732 0.8331 H 0 0 0 0 0 0 -2.1521 1.5945 1.9552 H 0 0 0 0 0 0 -1.7289 3.6053 -1.8256 H 0 0 0 0 0 0 -3.6827 2.4260 -2.7025 H 0 0 0 0 0 0 -5.9259 1.7455 -2.8473 H 0 0 0 0 0 0 -4.8271 0.4316 -3.3352 H 0 0 0 0 0 0 -6.4651 0.0706 -2.8034 H 0 0 0 0 0 0 -4.9301 -4.9389 0.8620 H 0 0 0 0 0 0 -6.6193 -6.5361 -2.7457 H 0 0 0 0 0 0 -7.6287 -2.5440 -1.5166 H 0 0 0 0 0 0 -7.2890 -5.5914 -4.7763 H 0 0 0 0 0 0 -8.6688 -6.2124 -3.8369 H 0 0 0 0 0 0 -8.9140 -4.9870 -5.0752 H 0 0 0 0 0 0 -6.0783 -8.4921 -1.5817 H 0 0 0 0 0 0 -4.6962 -7.8509 -2.5040 H 0 0 0 0 0 0 -4.4325 -8.9291 -1.1391 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 18 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 15 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 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 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 41 1 0 0 0 23 24 1 0 0 0 23 29 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 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03397717 > 2_S_18_4_1_3 > -10.3283 > 7.59201e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03397717-849 $$$$ ZINC03397720 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -6.4243 -1.1238 -3.9817 C 0 0 0 0 0 0 -6.2853 -0.8113 -2.4816 C 0 0 2 0 0 0 -7.1696 -0.2444 -2.1826 H 0 0 0 0 0 0 -5.0345 0.0383 -2.1626 C 0 0 0 0 0 0 -4.1970 0.2589 -3.0366 O 0 0 0 0 0 0 -4.9398 0.5079 -0.9089 N 0 0 0 0 0 0 -3.8718 1.2070 -0.2929 C 0 0 0 0 0 0 -2.9956 2.0666 -0.9956 C 0 0 0 0 0 0 -1.9583 2.7466 -0.3195 C 0 0 0 0 0 0 -1.8171 2.5579 1.0739 C 0 0 0 0 0 0 -2.6960 1.7145 1.7804 C 0 0 0 0 0 0 -3.7350 1.0343 1.1013 C 0 0 0 0 0 0 -4.6390 0.1936 1.7175 O 0 0 0 0 0 0 -4.4756 -0.0796 3.1009 C 0 0 0 0 0 0 -1.0421 3.6433 -1.0532 N 0 3 0 0 0 0 -1.2428 3.8311 -2.2484 O 0 0 0 0 0 0 -0.1242 4.1660 -0.4284 O 0 5 0 0 0 0 -6.2275 -2.0607 -1.7885 O 0 0 0 0 0 0 -6.5939 -2.1698 -0.4918 C 0 0 0 0 0 0 -7.0149 -1.2192 0.1707 O 0 0 0 0 0 0 -6.4132 -3.5398 0.0574 C 0 0 0 0 0 0 -5.9627 -4.6122 -0.7452 C 0 0 0 0 0 0 -5.7924 -5.9008 -0.2057 C 0 0 0 0 0 0 -6.0781 -6.1173 1.1655 C 0 0 0 0 0 0 -6.5297 -5.0541 1.9864 C 0 0 0 0 0 0 -6.6926 -3.7765 1.4201 C 0 0 0 0 0 0 -6.8268 -5.1768 3.3266 O 0 0 0 0 0 0 -6.6909 -6.4534 3.9334 C 0 0 0 0 0 0 -5.3500 -6.8770 -1.0721 O 0 0 0 0 0 0 -5.1577 -8.1905 -0.5681 C 0 0 0 0 0 0 -7.3338 -1.6898 -4.1814 H 0 0 0 0 0 0 -6.4664 -0.2077 -4.5718 H 0 0 0 0 0 0 -5.5792 -1.7112 -4.3430 H 0 0 0 0 0 0 -5.6472 0.1697 -0.2638 H 0 0 0 0 0 0 -3.1114 2.2175 -2.0589 H 0 0 0 0 0 0 -1.0303 3.0695 1.6098 H 0 0 0 0 0 0 -2.5524 1.6082 2.8446 H 0 0 0 0 0 0 -5.2403 -0.7889 3.4180 H 0 0 0 0 0 0 -3.5035 -0.5293 3.3074 H 0 0 0 0 0 0 -4.5931 0.8230 3.7020 H 0 0 0 0 0 0 -5.7391 -4.4625 -1.7919 H 0 0 0 0 0 0 -5.9499 -7.0995 1.5878 H 0 0 0 0 0 0 -7.0367 -2.9676 2.0497 H 0 0 0 0 0 0 -6.9695 -6.3829 4.9848 H 0 0 0 0 0 0 -7.3483 -7.1885 3.4673 H 0 0 0 0 0 0 -5.6603 -6.8081 3.8890 H 0 0 0 0 0 0 -4.4048 -8.2085 0.2211 H 0 0 0 0 0 0 -6.0897 -8.6132 -0.1906 H 0 0 0 0 0 0 -4.8060 -8.8360 -1.3729 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 18 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 15 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 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 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 41 1 0 0 0 23 24 1 0 0 0 23 29 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 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03397720 > 2_R_18_4_1_3 > -10.3283 > 8.69912e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03397720-850 $$$$ ZINC03398884 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.9845 -1.6344 -14.2373 C 0 0 0 0 0 0 -0.4657 -2.4734 -13.0814 C 0 0 0 0 0 0 0.0643 -3.7481 -13.3666 C 0 0 0 0 0 0 0.5701 -4.5552 -12.3350 C 0 0 0 0 0 0 0.5516 -4.0939 -11.0085 C 0 0 0 0 0 0 0.0127 -2.8229 -10.6978 C 0 0 0 0 0 0 -0.4999 -2.0053 -11.7408 C 0 0 0 0 0 0 -1.0796 -0.6323 -11.4095 C 0 0 0 0 0 0 0.0095 -2.3043 -9.3725 N 0 0 0 0 0 0 0.0794 -2.9583 -8.1977 C 0 0 0 0 0 0 0.1561 -4.1787 -8.0483 O 0 0 0 0 0 0 0.0335 -1.9992 -7.0407 C 0 0 0 0 0 0 0.0724 -2.3423 -5.8207 N 0 0 0 0 0 0 0.0078 -1.2122 -4.9930 O 0 0 0 0 0 0 0.0635 -1.6578 -3.6428 C 0 0 0 0 0 0 -0.0047 -0.4749 -2.6676 C 0 0 0 0 0 0 -0.0753 0.6847 -3.0823 O 0 0 0 0 0 0 0.0275 -0.8268 -1.2204 C 0 0 0 0 0 0 0.1852 -2.1117 -0.6281 C 0 0 0 0 0 0 0.1788 -1.9705 0.7279 C 0 0 0 0 0 0 0.0305 -0.6187 1.0082 N 0 0 0 0 0 0 -0.0907 0.0824 -0.1927 C 0 0 0 0 0 0 -0.3010 1.5714 -0.2193 C 0 0 0 0 0 0 -0.0070 -0.0441 2.3477 C 0 0 0 0 0 0 -1.4182 0.0194 2.8963 C 0 0 0 0 0 0 -1.8079 -0.5132 4.0652 C 0 0 0 0 0 0 0.3042 -3.0092 1.7956 C 0 0 0 0 0 0 -2.0642 -1.5044 -14.1600 H 0 0 0 0 0 0 -0.5102 -0.6528 -14.2447 H 0 0 0 0 0 0 -0.7757 -2.1064 -15.1977 H 0 0 0 0 0 0 0.0911 -4.1158 -14.3824 H 0 0 0 0 0 0 0.9807 -5.5286 -12.5600 H 0 0 0 0 0 0 0.9682 -4.7338 -10.2451 H 0 0 0 0 0 0 -0.2752 0.0737 -11.2027 H 0 0 0 0 0 0 -1.6874 -0.2189 -12.2120 H 0 0 0 0 0 0 -1.7301 -0.6860 -10.5364 H 0 0 0 0 0 0 -0.1174 -1.3082 -9.3057 H 0 0 0 0 0 0 -0.0389 -0.9339 -7.2814 H 0 0 0 0 0 0 0.9907 -2.2036 -3.4665 H 0 0 0 0 0 0 -0.7687 -2.3310 -3.4349 H 0 0 0 0 0 0 0.2972 -3.0539 -1.1452 H 0 0 0 0 0 0 0.6464 2.0913 -0.3606 H 0 0 0 0 0 0 -0.9649 1.8618 -1.0330 H 0 0 0 0 0 0 -0.7639 1.9458 0.6919 H 0 0 0 0 0 0 0.6328 -0.6270 3.0102 H 0 0 0 0 0 0 0.4262 0.9554 2.3278 H 0 0 0 0 0 0 -2.1408 0.5353 2.2803 H 0 0 0 0 0 0 -1.1131 -1.0368 4.7055 H 0 0 0 0 0 0 -2.8329 -0.4328 4.3969 H 0 0 0 0 0 0 -0.5183 -2.9403 2.5077 H 0 0 0 0 0 0 0.2864 -4.0110 1.3665 H 0 0 0 0 0 0 1.2419 -2.8978 2.3401 H 0 0 0 0 0 0 1 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 2 0 0 0 12 38 1 0 0 0 13 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 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 27 1 0 0 0 21 22 1 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 42 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 26 2 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03398884 > 52.7173 > 7.57024e-05 > 1 > ZINC03398884-851 $$$$ ZINC03399869 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -9.0260 -1.6986 -0.6011 C 0 0 0 0 0 0 -8.3747 -0.6163 -1.4795 C 0 0 1 0 0 0 -8.0813 -1.0892 -2.4191 H 0 0 0 0 0 0 -9.3373 0.5493 -1.8031 C 0 0 0 0 0 0 -10.4590 0.5873 -1.2984 O 0 0 0 0 0 0 -8.8789 1.4772 -2.6569 N 0 0 0 0 0 0 -9.4422 2.7349 -2.9808 C 0 0 0 0 0 0 -10.8346 2.9548 -3.0840 C 0 0 0 0 0 0 -11.3369 4.2304 -3.4246 C 0 0 0 0 0 0 -10.4207 5.2794 -3.6669 C 0 0 0 0 0 0 -9.0321 5.0604 -3.5773 C 0 0 0 0 0 0 -8.5309 3.7819 -3.2355 C 0 0 0 0 0 0 -7.1884 3.4822 -3.1258 O 0 0 0 0 0 0 -6.2506 4.5459 -3.1960 C 0 0 0 0 0 0 -12.7915 4.4628 -3.5317 N 0 3 0 0 0 0 -13.1769 5.6021 -3.7755 O 0 0 0 0 0 0 -13.5468 3.5085 -3.3802 O 0 5 0 0 0 0 -7.2279 -0.1281 -0.7762 O 0 0 0 0 0 0 -6.1861 0.4379 -1.4274 C 0 0 0 0 0 0 -6.1297 0.5258 -2.6558 O 0 0 0 0 0 0 -5.1466 0.9827 -0.5142 C 0 0 0 0 0 0 -5.2159 0.8084 0.8869 C 0 0 0 0 0 0 -4.2200 1.3573 1.7146 C 0 0 0 0 0 0 -3.1540 2.0845 1.1530 C 0 0 0 0 0 0 -3.0617 2.2737 -0.2461 C 0 0 0 0 0 0 -4.0682 1.7110 -1.0652 C 0 0 0 0 0 0 -2.0356 2.9796 -0.7899 N 0 0 0 0 0 0 -1.6994 2.9230 -2.2107 C 0 0 0 0 0 0 -1.1622 3.8444 0.0000 C 0 0 0 0 0 0 -8.3348 -2.5200 -0.4143 H 0 0 0 0 0 0 -9.3324 -1.2930 0.3640 H 0 0 0 0 0 0 -9.9127 -2.1134 -1.0817 H 0 0 0 0 0 0 -7.9097 1.3660 -2.9367 H 0 0 0 0 0 0 -11.5292 2.1467 -2.9049 H 0 0 0 0 0 0 -10.7849 6.2623 -3.9299 H 0 0 0 0 0 0 -8.3719 5.8901 -3.7783 H 0 0 0 0 0 0 -6.2455 5.0075 -4.1841 H 0 0 0 0 0 0 -6.4516 5.3071 -2.4409 H 0 0 0 0 0 0 -5.2503 4.1544 -3.0094 H 0 0 0 0 0 0 -6.0281 0.2575 1.3401 H 0 0 0 0 0 0 -4.2726 1.2217 2.7850 H 0 0 0 0 0 0 -2.4047 2.4845 1.8184 H 0 0 0 0 0 0 -4.0345 1.8478 -2.1357 H 0 0 0 0 0 0 -1.7493 1.8978 -2.5805 H 0 0 0 0 0 0 -0.6884 3.2824 -2.4068 H 0 0 0 0 0 0 -2.3923 3.5328 -2.7917 H 0 0 0 0 0 0 -1.7404 4.4312 0.7151 H 0 0 0 0 0 0 -0.4338 3.2488 0.5518 H 0 0 0 0 0 0 -0.6150 4.5524 -0.6236 H 0 0 0 0 0 0 1 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 18 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 15 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 14 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 17 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 27 1 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 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03399869 > 2_S_18_4_1_3 > -12.5786 > 0.000103191 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03399869-852 $$$$ ZINC03399872 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -8.8033 0.1355 4.8402 C 0 0 0 0 0 0 -8.0700 1.4794 4.9931 C 0 0 2 0 0 0 -7.6799 1.5261 6.0121 H 0 0 0 0 0 0 -8.9992 2.6952 4.7733 C 0 0 0 0 0 0 -10.1668 2.5295 4.4219 O 0 0 0 0 0 0 -8.4596 3.9025 5.0001 N 0 0 0 0 0 0 -8.9919 5.1790 4.6983 C 0 0 0 0 0 0 -10.3674 5.4874 4.8027 C 0 0 0 0 0 0 -10.8374 6.7848 4.5007 C 0 0 0 0 0 0 -9.9055 7.7692 4.0993 C 0 0 0 0 0 0 -8.5326 7.4686 4.0063 C 0 0 0 0 0 0 -8.0637 6.1681 4.3089 C 0 0 0 0 0 0 -6.7383 5.7898 4.2434 O 0 0 0 0 0 0 -5.8026 6.6999 3.6847 C 0 0 0 0 0 0 -12.2744 7.1089 4.6079 N 0 3 0 0 0 0 -13.0372 6.2441 5.0253 O 0 0 0 0 0 0 -12.6374 8.2345 4.2805 O 0 5 0 0 0 0 -7.0033 1.4951 4.0392 O 0 0 0 0 0 0 -5.9026 2.2601 4.2206 C 0 0 0 0 0 0 -5.7210 2.9476 5.2278 O 0 0 0 0 0 0 -4.9643 2.2251 3.0674 C 0 0 0 0 0 0 -5.1761 1.3773 1.9563 C 0 0 0 0 0 0 -4.2725 1.3905 0.8785 C 0 0 0 0 0 0 -3.1576 2.2491 0.8997 C 0 0 0 0 0 0 -2.9233 3.1077 1.9996 C 0 0 0 0 0 0 -3.8382 3.0786 3.0779 C 0 0 0 0 0 0 -1.8497 3.9408 2.0198 N 0 0 0 0 0 0 -1.0654 4.2519 0.8271 C 0 0 0 0 0 0 -1.3695 4.5860 3.2397 C 0 0 0 0 0 0 -9.2087 0.0186 3.8343 H 0 0 0 0 0 0 -8.1315 -0.7013 5.0294 H 0 0 0 0 0 0 -9.6345 0.0595 5.5422 H 0 0 0 0 0 0 -7.4663 3.8998 5.2088 H 0 0 0 0 0 0 -11.0732 4.7323 5.1175 H 0 0 0 0 0 0 -10.2449 8.7681 3.8649 H 0 0 0 0 0 0 -7.8586 8.2549 3.7027 H 0 0 0 0 0 0 -6.0831 6.9903 2.6713 H 0 0 0 0 0 0 -5.6983 7.5927 4.3022 H 0 0 0 0 0 0 -4.8250 6.2201 3.6301 H 0 0 0 0 0 0 -6.0281 0.7132 1.9167 H 0 0 0 0 0 0 -4.4338 0.7407 0.0309 H 0 0 0 0 0 0 -2.4820 2.2265 0.0587 H 0 0 0 0 0 0 -3.6956 3.7305 3.9267 H 0 0 0 0 0 0 -0.3950 3.4262 0.5855 H 0 0 0 0 0 0 -0.4602 5.1498 0.9583 H 0 0 0 0 0 0 -1.7163 4.4296 -0.0302 H 0 0 0 0 0 0 -0.3453 4.9464 3.1362 H 0 0 0 0 0 0 -2.0018 5.4369 3.4960 H 0 0 0 0 0 0 -1.3771 3.8867 4.0770 H 0 0 0 0 0 0 1 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 18 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 15 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 14 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 17 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 27 1 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 28 45 1 0 0 0 28 46 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03399872 > 2_R_18_4_1_3 > -12.5786 > 4.68753e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03399872-853 $$$$ ZINC03400486 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -4.8025 -2.0270 4.0684 C 0 0 0 0 0 0 -5.1630 -1.4105 2.7055 C 0 0 1 0 0 0 -6.0695 -0.8176 2.8454 H 0 0 0 0 0 0 -4.0556 -0.4822 2.1596 C 0 0 0 0 0 0 -2.9511 -0.4543 2.7009 O 0 0 0 0 0 0 -4.3802 0.2665 1.0938 N 0 0 0 0 0 0 -3.5651 1.1365 0.3259 C 0 0 0 0 0 0 -2.4435 1.8205 0.8506 C 0 0 0 0 0 0 -1.6801 2.6851 0.0351 C 0 0 0 0 0 0 -2.0623 2.8605 -1.3140 C 0 0 0 0 0 0 -3.1869 2.1939 -1.8372 C 0 0 0 0 0 0 -3.9510 1.3285 -1.0182 C 0 0 0 0 0 0 -5.0673 0.6428 -1.4514 O 0 0 0 0 0 0 -5.4364 0.7461 -2.8183 C 0 0 0 0 0 0 -0.5080 3.3980 0.5828 N 0 3 0 0 0 0 -0.2514 3.2684 1.7750 O 0 0 0 0 0 0 0.1520 4.0948 -0.1820 O 0 5 0 0 0 0 -5.3989 -2.4885 1.7971 O 0 0 0 0 0 0 -6.1893 -2.3388 0.7108 C 0 0 0 0 0 0 -6.7638 -1.2834 0.4349 O 0 0 0 0 0 0 -6.2807 -3.5703 -0.1232 C 0 0 0 0 0 0 -5.5930 -4.7582 0.2158 C 0 0 0 0 0 0 -5.6972 -5.9038 -0.5976 C 0 0 0 0 0 0 -6.4898 -5.8978 -1.7698 C 0 0 0 0 0 0 -7.1755 -4.7059 -2.1028 C 0 0 0 0 0 0 -7.0717 -3.5585 -1.2921 C 0 0 0 0 0 0 -6.5892 -7.0041 -2.5529 N 0 0 0 0 0 0 -7.6200 -7.1610 -3.5763 C 0 0 0 0 0 0 -5.6753 -8.1387 -2.4413 C 0 0 0 0 0 0 -5.6178 -2.6423 4.4480 H 0 0 0 0 0 0 -3.9147 -2.6565 3.9954 H 0 0 0 0 0 0 -4.5982 -1.2522 4.8083 H 0 0 0 0 0 0 -5.2856 0.0663 0.6805 H 0 0 0 0 0 0 -2.1576 1.6949 1.8846 H 0 0 0 0 0 0 -1.4917 3.5179 -1.9546 H 0 0 0 0 0 0 -3.4429 2.3663 -2.8713 H 0 0 0 0 0 0 -5.7038 1.7699 -3.0828 H 0 0 0 0 0 0 -4.6380 0.3981 -3.4751 H 0 0 0 0 0 0 -6.3095 0.1196 -3.0012 H 0 0 0 0 0 0 -4.9774 -4.8084 1.1022 H 0 0 0 0 0 0 -5.1622 -6.7907 -0.2951 H 0 0 0 0 0 0 -7.7846 -4.6465 -2.9914 H 0 0 0 0 0 0 -7.6056 -2.6630 -1.5770 H 0 0 0 0 0 0 -7.3696 -6.5765 -4.4625 H 0 0 0 0 0 0 -7.7390 -8.2012 -3.8817 H 0 0 0 0 0 0 -8.5894 -6.8261 -3.2047 H 0 0 0 0 0 0 -4.6447 -7.7974 -2.3341 H 0 0 0 0 0 0 -5.9287 -8.7485 -1.5733 H 0 0 0 0 0 0 -5.7076 -8.7791 -3.3236 H 0 0 0 0 0 0 1 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 18 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 15 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 14 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 17 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 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 27 29 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 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03400486 > 2_S_18_4_1_3 > -5.28852 > 0.000113347 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03400486-854 $$$$ ZINC03403484 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 2.0871 2.9152 1.1664 C 0 0 0 0 0 0 1.2278 1.8036 0.9381 O 0 0 0 0 0 0 0.0106 2.0178 0.3148 C 0 0 0 0 0 0 -0.2883 3.2472 -0.3299 C 0 0 0 0 0 0 -1.5261 3.4538 -0.9637 C 0 0 0 0 0 0 -2.4910 2.4352 -0.9666 C 0 0 0 0 0 0 -2.2106 1.2095 -0.3389 C 0 0 0 0 0 0 -0.9689 0.9757 0.2980 C 0 0 0 0 0 0 -0.7597 -0.3722 0.9550 C 0 0 0 0 0 0 -1.7290 -1.0613 1.2735 O 0 0 0 0 0 0 0.5202 -0.7398 1.0749 N 0 0 0 0 0 0 1.0670 -1.8795 1.5243 C 0 0 0 0 0 0 0.4521 -2.8795 1.8866 O 0 0 0 0 0 0 2.5956 -1.8914 1.5749 C 0 0 0 0 0 0 3.1008 -0.8364 0.7593 O 0 0 0 0 0 0 4.3671 -0.4127 0.8958 C 0 0 0 0 0 0 5.1610 -0.9192 1.6870 O 0 0 0 0 0 0 4.6556 0.7513 0.0028 C 0 0 0 0 0 0 3.9214 0.9017 -1.1981 C 0 0 0 0 0 0 4.1437 1.9942 -2.0535 C 0 0 0 0 0 0 5.1202 2.9639 -1.7329 C 0 0 0 0 0 0 5.8631 2.8174 -0.5408 C 0 0 0 0 0 0 5.6270 1.7296 0.3423 C 0 0 0 0 0 0 6.3309 1.6030 1.5196 O 0 0 0 0 0 0 6.3416 2.7374 2.3762 C 0 0 0 0 0 0 6.8230 3.7532 -0.2565 O 0 0 0 0 0 0 8.1162 3.3641 -0.6882 C 0 0 0 0 0 0 5.4046 4.0571 -2.5250 O 0 0 0 0 0 0 4.6824 4.2218 -3.7359 C 0 0 0 0 0 0 1.5765 3.7160 1.7032 H 0 0 0 0 0 0 2.9305 2.5971 1.7792 H 0 0 0 0 0 0 2.4928 3.3058 0.2324 H 0 0 0 0 0 0 0.4202 4.0607 -0.3581 H 0 0 0 0 0 0 -1.7366 4.3975 -1.4461 H 0 0 0 0 0 0 -3.4463 2.5913 -1.4477 H 0 0 0 0 0 0 -2.9648 0.4340 -0.3466 H 0 0 0 0 0 0 1.1718 -0.0119 0.8152 H 0 0 0 0 0 0 2.9007 -1.7789 2.6173 H 0 0 0 0 0 0 2.9697 -2.8533 1.2213 H 0 0 0 0 0 0 3.1763 0.1733 -1.4842 H 0 0 0 0 0 0 3.5554 2.0601 -2.9559 H 0 0 0 0 0 0 7.2243 3.3519 2.2005 H 0 0 0 0 0 0 5.4507 3.3570 2.2611 H 0 0 0 0 0 0 6.3792 2.4022 3.4125 H 0 0 0 0 0 0 8.8342 4.1465 -0.4434 H 0 0 0 0 0 0 8.4399 2.4454 -0.1967 H 0 0 0 0 0 0 8.1416 3.2104 -1.7681 H 0 0 0 0 0 0 4.8463 3.3842 -4.4152 H 0 0 0 0 0 0 3.6135 4.3354 -3.5507 H 0 0 0 0 0 0 5.0269 5.1253 -4.2389 H 0 0 0 0 0 0 1 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 2 0 0 0 9 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 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 28 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 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 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 M END > ZINC03403484 > 2.9422 > 0.00010367 > 1 > ZINC03403484-855 $$$$ ZINC03403911 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.5000 1.0379 1.0637 C 0 0 0 0 0 0 0.1802 1.6670 0.6433 C 0 0 0 0 0 0 0.1144 2.2871 -0.6226 C 0 0 0 0 0 0 -1.0836 2.8602 -1.0847 C 0 0 0 0 0 0 -2.2475 2.8150 -0.2853 C 0 0 0 0 0 0 -2.1771 2.2103 0.9855 C 0 0 0 0 0 0 -0.9792 1.6353 1.4692 C 0 0 0 0 0 0 -0.9921 1.0202 2.8137 N 0 3 0 0 0 0 -2.0323 0.4802 3.1780 O 0 0 0 0 0 0 0.0094 1.1045 3.5160 O 0 5 0 0 0 0 -3.4969 3.3727 -0.6718 N 0 0 0 0 0 0 -3.9421 3.7454 -1.8859 C 0 0 0 0 0 0 -3.2853 3.6746 -2.9214 O 0 0 0 0 0 0 -5.3716 4.2892 -1.9411 C 0 0 0 0 0 0 -6.0958 3.8475 -0.7959 O 0 0 0 0 0 0 -7.3615 4.2614 -0.6075 C 0 0 0 0 0 0 -7.9376 5.0231 -1.3838 O 0 0 0 0 0 0 -7.9605 3.6907 0.6381 C 0 0 0 0 0 0 -7.4574 2.4764 1.1642 C 0 0 0 0 0 0 -8.0044 1.9070 2.3284 C 0 0 0 0 0 0 -9.0693 2.5452 3.0052 C 0 0 0 0 0 0 -9.5719 3.7599 2.4907 C 0 0 0 0 0 0 -9.0373 4.3289 1.3079 C 0 0 0 0 0 0 -9.5369 5.5240 0.8509 O 0 0 0 0 0 0 -10.8179 5.4199 0.2470 C 0 0 0 0 0 0 -10.5943 4.3843 3.1575 O 0 0 0 0 0 0 -10.1525 5.4391 3.9950 C 0 0 0 0 0 0 -9.6487 2.0586 4.1588 O 0 0 0 0 0 0 -9.1850 0.8217 4.6783 C 0 0 0 0 0 0 1.9816 1.6404 1.8348 H 0 0 0 0 0 0 1.3458 0.0318 1.4552 H 0 0 0 0 0 0 2.1905 0.9586 0.2235 H 0 0 0 0 0 0 0.9882 2.3256 -1.2576 H 0 0 0 0 0 0 -1.0806 3.3300 -2.0573 H 0 0 0 0 0 0 -3.0552 2.1788 1.6143 H 0 0 0 0 0 0 -4.1987 3.4525 0.0491 H 0 0 0 0 0 0 -5.3296 5.3793 -1.9788 H 0 0 0 0 0 0 -5.8554 3.9403 -2.8553 H 0 0 0 0 0 0 -6.6522 1.9526 0.6701 H 0 0 0 0 0 0 -7.5871 0.9774 2.6836 H 0 0 0 0 0 0 -10.8302 4.6472 -0.5232 H 0 0 0 0 0 0 -11.5961 5.1969 0.9767 H 0 0 0 0 0 0 -11.0710 6.3671 -0.2287 H 0 0 0 0 0 0 -11.0042 5.8644 4.5254 H 0 0 0 0 0 0 -9.4403 5.0783 4.7385 H 0 0 0 0 0 0 -9.6829 6.2384 3.4204 H 0 0 0 0 0 0 -9.3243 0.0107 3.9622 H 0 0 0 0 0 0 -8.1337 0.8779 4.9635 H 0 0 0 0 0 0 -9.7556 0.5720 5.5728 H 0 0 0 0 0 0 1 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 11 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 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 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 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 26 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 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03403911 > 32.7095 > 7.26189e-05 > 1 > ZINC03403911-856 $$$$ ZINC03406460 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.4347 10.4580 -3.2340 C 0 0 0 0 0 0 9.6593 10.6121 -1.8400 O 0 0 0 0 0 0 8.7053 10.1471 -0.9557 C 0 0 0 0 0 0 7.5361 9.4637 -1.3729 C 0 0 0 0 0 0 6.5999 8.9798 -0.4308 C 0 0 0 0 0 0 6.8523 9.1596 0.9429 C 0 0 0 0 0 0 8.0122 9.8393 1.3856 C 0 0 0 0 0 0 8.9255 10.3439 0.4330 C 0 0 0 0 0 0 10.0399 10.9915 0.9159 O 0 0 0 0 0 0 10.2955 12.2817 0.3798 C 0 0 0 0 0 0 8.3100 10.0564 2.7162 O 0 0 0 0 0 0 7.4336 9.5375 3.7046 C 0 0 0 0 0 0 5.4161 8.2749 -0.7874 N 0 0 0 0 0 0 4.7610 8.2181 -1.9599 C 0 0 0 0 0 0 5.1028 8.8047 -2.9844 O 0 0 0 0 0 0 3.4937 7.3597 -1.9756 C 0 0 0 0 0 0 3.2423 6.8449 -0.6671 O 0 0 0 0 0 0 2.1351 6.0459 -0.4836 C 0 0 0 0 0 0 1.2243 5.6970 -1.5128 C 0 0 0 0 0 0 0.1163 4.8730 -1.2348 C 0 0 0 0 0 0 -0.0896 4.3921 0.0727 C 0 0 0 0 0 0 0.8087 4.7306 1.1096 C 0 0 0 0 0 0 1.9136 5.5552 0.8197 C 0 0 0 0 0 0 0.6314 4.2726 2.4050 O 0 0 0 0 0 0 -0.4175 3.4624 2.7864 C 0 0 0 0 0 0 -0.5540 3.0690 3.9429 O 0 0 0 0 0 0 -1.3592 3.1075 1.6982 C 0 0 0 0 0 0 -1.2071 3.5356 0.4518 C 0 0 0 0 0 0 -2.2925 3.0392 -0.4672 C 0 0 0 0 0 0 -3.1929 2.1855 0.4651 C 0 0 0 0 0 0 -2.5711 2.2369 1.8856 C 0 0 0 0 0 0 8.5204 10.9621 -3.5505 H 0 0 0 0 0 0 10.2633 10.9063 -3.7821 H 0 0 0 0 0 0 9.3859 9.4055 -3.5163 H 0 0 0 0 0 0 7.3617 9.2929 -2.4217 H 0 0 0 0 0 0 6.1374 8.7741 1.6523 H 0 0 0 0 0 0 10.7645 12.9004 1.1446 H 0 0 0 0 0 0 10.9855 12.2247 -0.4619 H 0 0 0 0 0 0 9.3841 12.7884 0.0576 H 0 0 0 0 0 0 7.8250 9.7794 4.6926 H 0 0 0 0 0 0 6.4395 9.9796 3.6275 H 0 0 0 0 0 0 7.3555 8.4516 3.6385 H 0 0 0 0 0 0 4.9438 7.7697 -0.0510 H 0 0 0 0 0 0 3.6358 6.5472 -2.6898 H 0 0 0 0 0 0 2.6609 7.9783 -2.3134 H 0 0 0 0 0 0 1.3501 6.0470 -2.5263 H 0 0 0 0 0 0 -0.5707 4.6140 -2.0270 H 0 0 0 0 0 0 2.6007 5.8142 1.6116 H 0 0 0 0 0 0 -2.8396 3.8774 -0.9004 H 0 0 0 0 0 0 -1.8664 2.4422 -1.2745 H 0 0 0 0 0 0 -4.2118 2.5751 0.4783 H 0 0 0 0 0 0 -3.2496 1.1561 0.1084 H 0 0 0 0 0 0 -3.2487 2.6825 2.6150 H 0 0 0 0 0 0 -2.2765 1.2487 2.2413 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 13 1 0 0 0 6 7 2 0 0 0 6 36 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 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 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 16 45 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 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 28 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 31 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03406460 > 53.0751 > 6.37576e-05 > 1 > ZINC03406460-857 $$$$ ZINC03411974 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -4.0075 3.0944 2.1294 C 0 0 0 0 0 0 -3.4428 2.0906 1.1099 C 0 0 1 0 0 0 -3.5099 1.0964 1.5573 H 0 0 0 0 0 0 -4.2318 2.0910 -0.2170 C 0 0 0 0 0 0 -4.8803 3.0841 -0.5429 O 0 0 0 0 0 0 -4.1348 0.9738 -0.9583 N 0 0 0 0 0 0 -4.7239 0.6674 -2.2129 C 0 0 0 0 0 0 -4.1350 -0.3659 -2.9678 C 0 0 0 0 0 0 -4.6735 -0.7385 -4.2140 C 0 0 0 0 0 0 -5.8193 -0.0926 -4.7348 C 0 0 0 0 0 0 -6.4115 0.9360 -3.9649 C 0 0 0 0 0 0 -5.8765 1.3109 -2.7177 C 0 0 0 0 0 0 -6.3377 -0.4521 -5.9383 N 0 0 0 0 0 0 -7.3060 0.3702 -6.6603 C 0 0 0 0 0 0 -5.9721 -1.6901 -6.6226 C 0 0 0 0 0 0 -2.0770 2.4363 0.8733 O 0 0 0 0 0 0 -1.1982 1.5442 0.3662 C 0 0 0 0 0 0 -1.5003 0.3839 0.0819 O 0 0 0 0 0 0 0.1567 2.1305 0.1670 C 0 0 0 0 0 0 0.2755 3.5038 -0.1523 C 0 0 0 0 0 0 1.5371 4.0915 -0.4123 C 0 0 0 0 0 0 2.7006 3.2936 -0.3559 C 0 0 0 0 0 0 2.5855 1.9229 -0.0263 C 0 0 0 0 0 0 1.3320 1.3384 0.2476 C 0 0 0 0 0 0 1.3000 -0.0785 0.6428 N 0 3 0 0 0 0 1.8202 -0.8874 -0.1170 O 0 0 0 0 0 0 0.8151 -0.3574 1.7345 O 0 5 0 0 0 0 3.9021 3.9155 -0.6255 O 0 0 0 0 0 0 5.0886 3.1359 -0.6179 C 0 0 0 0 0 0 1.7074 5.4219 -0.7336 O 0 0 0 0 0 0 0.5626 6.2587 -0.8062 C 0 0 0 0 0 0 -3.4704 3.0356 3.0757 H 0 0 0 0 0 0 -3.9273 4.1190 1.7637 H 0 0 0 0 0 0 -5.0609 2.8978 2.3318 H 0 0 0 0 0 0 -3.4638 0.2999 -0.6110 H 0 0 0 0 0 0 -3.2569 -0.8795 -2.6040 H 0 0 0 0 0 0 -4.1807 -1.5239 -4.7654 H 0 0 0 0 0 0 -7.2955 1.4493 -4.3095 H 0 0 0 0 0 0 -6.3750 2.0915 -2.1634 H 0 0 0 0 0 0 -7.0222 1.4230 -6.6267 H 0 0 0 0 0 0 -7.3749 0.0934 -7.7130 H 0 0 0 0 0 0 -8.2982 0.2666 -6.2194 H 0 0 0 0 0 0 -5.9398 -2.5257 -5.9220 H 0 0 0 0 0 0 -6.6892 -1.9555 -7.4003 H 0 0 0 0 0 0 -4.9909 -1.5927 -7.0889 H 0 0 0 0 0 0 -0.6230 4.0986 -0.2169 H 0 0 0 0 0 0 3.4549 1.2869 0.0396 H 0 0 0 0 0 0 5.9366 3.7717 -0.8723 H 0 0 0 0 0 0 5.2805 2.7112 0.3683 H 0 0 0 0 0 0 5.0451 2.3345 -1.3567 H 0 0 0 0 0 0 0.8745 7.2710 -1.0631 H 0 0 0 0 0 0 -0.1296 5.9222 -1.5791 H 0 0 0 0 0 0 0.0423 6.3082 0.1513 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 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 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 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 46 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03411974 > 2_S_16_4_1_3 > -15.0473 > 9.40708e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03411974-858 $$$$ ZINC03411976 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -0.8322 6.3458 -3.9264 C 0 0 0 0 0 0 0.4162 6.7115 -3.1048 C 0 0 2 0 0 0 0.3838 7.7883 -2.9251 H 0 0 0 0 0 0 1.7336 6.3811 -3.8423 C 0 0 0 0 0 0 1.7117 5.6626 -4.8407 O 0 0 0 0 0 0 2.8531 6.9157 -3.3235 N 0 0 0 0 0 0 4.1998 6.7700 -3.7468 C 0 0 0 0 0 0 5.2077 7.0047 -2.7915 C 0 0 0 0 0 0 6.5664 6.8975 -3.1433 C 0 0 0 0 0 0 6.9530 6.5613 -4.4621 C 0 0 0 0 0 0 5.9342 6.3395 -5.4185 C 0 0 0 0 0 0 4.5742 6.4456 -5.0702 C 0 0 0 0 0 0 8.2650 6.4576 -4.8011 N 0 0 0 0 0 0 8.7151 5.8206 -6.0366 C 0 0 0 0 0 0 9.3448 6.9642 -3.9572 C 0 0 0 0 0 0 0.3429 5.9922 -1.8710 O 0 0 0 0 0 0 1.0031 6.4107 -0.7700 C 0 0 0 0 0 0 1.6580 7.4535 -0.7351 O 0 0 0 0 0 0 0.8523 5.4757 0.3799 C 0 0 0 0 0 0 -0.3416 4.7282 0.5123 C 0 0 0 0 0 0 -0.5534 3.8714 1.6194 C 0 0 0 0 0 0 0.4417 3.7629 2.6149 C 0 0 0 0 0 0 1.6423 4.4979 2.4776 C 0 0 0 0 0 0 1.8643 5.3384 1.3672 C 0 0 0 0 0 0 3.1656 6.0197 1.2646 N 0 3 0 0 0 0 3.5317 6.6841 2.2272 O 0 0 0 0 0 0 3.8338 5.8367 0.2518 O 0 5 0 0 0 0 0.1781 2.9229 3.6770 O 0 0 0 0 0 0 1.1462 2.8060 4.7089 C 0 0 0 0 0 0 -1.7001 3.1266 1.7992 O 0 0 0 0 0 0 -2.6912 3.1433 0.7830 C 0 0 0 0 0 0 -0.8805 5.2727 -4.1165 H 0 0 0 0 0 0 -1.7442 6.6343 -3.4048 H 0 0 0 0 0 0 -0.8277 6.8516 -4.8927 H 0 0 0 0 0 0 2.7207 7.4052 -2.4466 H 0 0 0 0 0 0 4.9509 7.2571 -1.7726 H 0 0 0 0 0 0 7.3033 7.0676 -2.3741 H 0 0 0 0 0 0 6.1755 6.0952 -6.4411 H 0 0 0 0 0 0 3.8351 6.2806 -5.8395 H 0 0 0 0 0 0 8.5611 6.4862 -6.8868 H 0 0 0 0 0 0 9.7733 5.5587 -6.0013 H 0 0 0 0 0 0 8.1650 4.8962 -6.2184 H 0 0 0 0 0 0 9.5170 6.2930 -3.1149 H 0 0 0 0 0 0 10.2822 7.0628 -4.5060 H 0 0 0 0 0 0 9.0999 7.9527 -3.5661 H 0 0 0 0 0 0 -1.1061 4.8380 -0.2414 H 0 0 0 0 0 0 2.4307 4.4253 3.2110 H 0 0 0 0 0 0 2.0850 2.3989 4.3310 H 0 0 0 0 0 0 1.3343 3.7662 5.1911 H 0 0 0 0 0 0 0.7753 2.1221 5.4723 H 0 0 0 0 0 0 -3.5007 2.4685 1.0612 H 0 0 0 0 0 0 -2.2909 2.8004 -0.1722 H 0 0 0 0 0 0 -3.1204 4.1385 0.6614 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 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 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 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 46 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03411976 > 2_R_16_4_1_3 > -15.7182 > 0.000123496 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03411976-859 $$$$ ZINC03414050 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.9346 13.1695 -8.3210 C 0 0 0 0 0 0 3.4311 12.3082 -7.1582 C 0 0 0 0 0 0 1.9455 12.5580 -6.8456 C 0 0 0 0 0 0 1.4502 11.7189 -5.7690 N 0 0 0 0 0 0 0.9210 10.4347 -5.9584 C 0 0 0 0 0 0 0.4304 9.6813 -4.9095 C 0 0 0 0 0 0 0.4832 10.2526 -3.5482 C 0 0 0 0 0 0 0.0664 9.7356 -2.5138 O 0 0 0 0 0 0 1.0551 11.5091 -3.4337 N 0 0 0 0 0 0 1.1135 11.9088 -2.5106 H 0 0 0 0 0 0 1.5520 12.2663 -4.4706 C 0 0 0 0 0 0 2.0483 13.3629 -4.2216 O 0 0 0 0 0 0 -0.1172 8.2951 -5.1395 C 0 0 0 0 0 0 -0.5080 7.9004 -6.2455 O 0 0 0 0 0 0 -0.1859 7.3010 -3.9691 C 0 0 0 0 0 0 -0.4019 5.5698 -4.5040 S 0 0 0 0 0 0 -0.5048 4.8092 -2.9182 C 0 0 0 0 0 0 -0.2195 5.4319 -1.7715 N 0 0 0 0 0 0 -0.4392 4.5048 -0.7793 N 0 0 0 0 0 0 -0.8241 3.3962 -1.4134 C 0 0 0 0 0 0 -0.8864 3.5263 -2.7541 N 0 0 0 0 0 0 -1.2748 2.5415 -3.7540 C 0 0 0 0 0 0 -2.7679 2.2678 -3.7107 C 0 0 0 0 0 0 -3.2491 0.9951 -3.3361 C 0 0 0 0 0 0 -4.6351 0.7493 -3.2880 C 0 0 0 0 0 0 -5.5445 1.7730 -3.6166 C 0 0 0 0 0 0 -5.0677 3.0426 -3.9956 C 0 0 0 0 0 0 -3.6823 3.2895 -4.0440 C 0 0 0 0 0 0 -1.2046 2.1361 -0.7040 C 0 0 0 0 0 0 -0.3835 0.8736 -0.8553 C 0 0 0 0 0 0 -0.3833 1.6167 0.4554 C 0 0 0 0 0 0 0.9619 9.9616 -7.2683 N 0 0 0 0 0 0 4.9894 12.9769 -8.5188 H 0 0 0 0 0 0 3.3813 12.9616 -9.2371 H 0 0 0 0 0 0 3.8284 14.2317 -8.0978 H 0 0 0 0 0 0 4.0320 12.5178 -6.2720 H 0 0 0 0 0 0 3.5895 11.2550 -7.3938 H 0 0 0 0 0 0 1.3087 12.3729 -7.7098 H 0 0 0 0 0 0 1.7557 13.6015 -6.5858 H 0 0 0 0 0 0 -1.0194 7.5726 -3.3208 H 0 0 0 0 0 0 0.7276 7.3718 -3.3785 H 0 0 0 0 0 0 -1.0020 2.8881 -4.7505 H 0 0 0 0 0 0 -0.7078 1.6264 -3.5845 H 0 0 0 0 0 0 -2.5608 0.2020 -3.0824 H 0 0 0 0 0 0 -5.0020 -0.2253 -2.9999 H 0 0 0 0 0 0 -6.6078 1.5844 -3.5802 H 0 0 0 0 0 0 -5.7648 3.8282 -4.2498 H 0 0 0 0 0 0 -3.3244 4.2670 -4.3362 H 0 0 0 0 0 0 -2.2873 2.0452 -0.6392 H 0 0 0 0 0 0 -0.9208 -0.0714 -0.8992 H 0 0 0 0 0 0 0.5228 0.9254 -1.4555 H 0 0 0 0 0 0 -0.9231 1.1750 1.2903 H 0 0 0 0 0 0 0.5141 2.1723 0.7225 H 0 0 0 0 0 0 0.4632 9.1041 -7.5001 H 0 0 0 0 0 0 1.2327 10.5415 -8.0480 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 3 38 1 0 0 0 3 39 1 0 0 0 4 11 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 13 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 13 14 2 0 0 0 13 15 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 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 29 1 0 0 0 21 22 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 31 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03414050 > 21.1869 > 9.08663e-05 > 1 > ZINC03414050-860 $$$$ ZINC03414816 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.1614 -6.6836 0.6942 C 0 0 0 0 0 0 0.7474 -5.6234 1.3224 C 0 0 0 0 0 0 0.3236 -4.3379 0.9034 O 0 0 0 0 0 0 0.9901 -3.2503 1.3443 C 0 0 0 0 0 0 1.9639 -3.2917 2.0960 O 0 0 0 0 0 0 0.4314 -1.9945 0.8258 C 0 0 0 0 0 0 0.7468 -0.6709 1.0215 C 0 0 0 0 0 0 -0.1573 0.1012 0.2078 C 0 0 0 0 0 0 -1.0183 -0.7673 -0.4209 C 0 0 0 0 0 0 -0.6387 -2.0341 -0.0387 N 0 0 0 0 0 0 -1.0710 -2.9014 -0.3286 H 0 0 0 0 0 0 -2.1673 -0.5587 -1.3571 C 0 0 0 0 0 0 -0.2599 1.5723 0.0165 C 0 0 0 0 0 0 -1.3453 2.1321 -0.1347 O 0 0 0 0 0 0 0.9218 2.2056 -0.0248 N 0 0 0 0 0 0 1.2046 3.5902 -0.1633 C 0 0 0 0 0 0 2.4582 4.0454 0.3027 C 0 0 0 0 0 0 2.8121 5.4044 0.1872 C 0 0 0 0 0 0 1.9137 6.3114 -0.4057 C 0 0 0 0 0 0 0.6712 5.8680 -0.8948 C 0 0 0 0 0 0 0.3165 4.5096 -0.7758 C 0 0 0 0 0 0 2.3564 8.0435 -0.5426 S 0 0 0 0 0 0 3.8165 8.1634 -0.4198 O 0 0 0 0 0 0 1.6439 8.6184 -1.6925 O 0 0 0 0 0 0 1.6643 8.7307 0.8860 N 0 0 0 0 0 0 2.3077 8.4426 2.1726 C 0 0 0 0 0 0 0.2067 8.8929 0.9409 C 0 0 0 0 0 0 1.8335 -0.1405 1.9305 C 0 0 0 0 0 0 -1.1985 -6.5419 0.9990 H 0 0 0 0 0 0 -0.1201 -6.6411 -0.3943 H 0 0 0 0 0 0 0.1428 -7.6844 1.0010 H 0 0 0 0 0 0 1.7830 -5.7884 1.0213 H 0 0 0 0 0 0 0.7074 -5.6900 2.4108 H 0 0 0 0 0 0 -1.8755 0.0783 -2.1926 H 0 0 0 0 0 0 -2.5325 -1.5006 -1.7664 H 0 0 0 0 0 0 -2.9966 -0.0710 -0.8433 H 0 0 0 0 0 0 1.7035 1.5918 0.1377 H 0 0 0 0 0 0 3.1570 3.3592 0.7591 H 0 0 0 0 0 0 3.7675 5.7587 0.5465 H 0 0 0 0 0 0 -0.0008 6.5731 -1.3621 H 0 0 0 0 0 0 -0.6380 4.1935 -1.1707 H 0 0 0 0 0 0 3.3882 8.5695 2.0914 H 0 0 0 0 0 0 1.9503 9.1228 2.9459 H 0 0 0 0 0 0 2.1027 7.4172 2.4811 H 0 0 0 0 0 0 -0.2802 7.9306 1.1006 H 0 0 0 0 0 0 -0.0777 9.5703 1.7463 H 0 0 0 0 0 0 -0.1626 9.3156 0.0055 H 0 0 0 0 0 0 1.9375 -0.7688 2.8154 H 0 0 0 0 0 0 2.7916 -0.1254 1.4111 H 0 0 0 0 0 0 1.6035 0.8657 2.2801 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 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 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 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 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 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 42 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 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03414816 > 8.48141 > 8.13416e-05 > 1 > ZINC03414816-861 $$$$ ZINC03415603 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -3.1299 0.4305 6.0445 C 0 0 0 0 0 0 -1.9459 1.1979 6.2078 O 0 0 0 0 0 0 -1.6511 1.6882 7.4654 C 0 0 0 0 0 0 -2.4865 1.5191 8.5954 C 0 0 0 0 0 0 -2.1122 2.0521 9.8435 C 0 0 0 0 0 0 -0.9015 2.7653 9.9925 C 0 0 0 0 0 0 -0.0683 2.9341 8.8639 C 0 0 0 0 0 0 -0.4382 2.3978 7.6075 C 0 0 0 0 0 0 0.3341 2.5230 6.4250 N 0 0 0 0 0 0 1.5482 3.0529 6.2028 C 0 0 0 0 0 0 2.2512 3.5695 7.0672 O 0 0 0 0 0 0 2.0574 2.9763 4.7594 C 0 0 0 0 0 0 1.0067 2.5270 3.9078 O 0 0 0 0 0 0 1.2543 2.2548 2.6217 C 0 0 0 0 0 0 2.3536 2.3622 2.0809 O 0 0 0 0 0 0 -0.0046 1.7824 1.8665 C 0 0 0 0 0 0 -0.5985 0.5207 2.5542 C 0 0 0 0 0 0 -1.8684 0.0565 1.8087 C 0 0 1 0 0 0 -2.2736 -0.8282 2.3013 H 0 0 0 0 0 0 -2.9217 1.1853 1.8316 C 0 0 0 0 0 0 -2.3466 2.4348 1.1307 C 0 0 1 0 0 0 -3.0902 3.2327 1.1437 H 0 0 0 0 0 0 -1.0785 2.9052 1.8757 C 0 0 0 0 0 0 -1.9905 2.0935 -0.3315 C 0 0 0 0 0 0 -0.9401 0.9635 -0.3449 C 0 0 0 0 0 0 -1.5108 -0.2914 0.3484 C 0 0 0 0 0 0 0.3319 1.4301 0.3910 C 0 0 0 0 0 0 -0.6070 0.6498 -1.6780 O 0 0 0 0 0 0 -0.5170 3.3246 11.3049 N 0 3 0 0 0 0 -1.2731 3.1395 12.2535 O 0 0 0 0 0 0 0.5356 3.9480 11.3879 O 0 5 0 0 0 0 -3.1241 -0.4544 6.6823 H 0 0 0 0 0 0 -4.0210 1.0234 6.2550 H 0 0 0 0 0 0 -3.1977 0.0891 5.0116 H 0 0 0 0 0 0 -3.4222 0.9852 8.5337 H 0 0 0 0 0 0 -2.7636 1.9127 10.6947 H 0 0 0 0 0 0 0.8528 3.4832 8.9861 H 0 0 0 0 0 0 -0.1008 2.1319 5.6001 H 0 0 0 0 0 0 2.9075 2.2925 4.7253 H 0 0 0 0 0 0 2.4058 3.9615 4.4450 H 0 0 0 0 0 0 0.1398 -0.2830 2.5702 H 0 0 0 0 0 0 -0.8464 0.7246 3.5970 H 0 0 0 0 0 0 -3.2002 1.4246 2.8589 H 0 0 0 0 0 0 -3.8370 0.8599 1.3349 H 0 0 0 0 0 0 -0.6840 3.8084 1.4064 H 0 0 0 0 0 0 -1.3393 3.1849 2.8978 H 0 0 0 0 0 0 -1.6033 2.9784 -0.8396 H 0 0 0 0 0 0 -2.8883 1.7943 -0.8738 H 0 0 0 0 0 0 -2.3956 -0.6544 -0.1758 H 0 0 0 0 0 0 -0.7822 -1.1034 0.3237 H 0 0 0 0 0 0 1.0937 0.6494 0.3512 H 0 0 0 0 0 0 0.7602 2.2954 -0.1182 H 0 0 0 0 0 0 -1.3868 0.3722 -2.1336 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 29 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 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 23 1 0 0 0 16 27 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 1 0 0 0 18 26 1 0 0 0 18 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 21 23 1 0 0 0 21 24 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 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03415603 > 18_R_26_17_20_19 > 21_S_24_23_20_22 > 7.60207 > 8.9135e-05 > 1 > 18_R_26_17_20_19 > 21_S_24_23_20_22 > 18_R_26_17_20_19 > 21_S_24_23_20_22 > ZINC03415603-862 $$$$ ZINC03418792 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 3.9082 1.8109 3.5714 C 0 0 0 0 0 0 4.8014 0.7821 2.8661 C 0 0 0 0 0 0 5.6323 1.4142 1.9011 O 0 0 0 0 0 0 5.2082 1.5956 0.6339 C 0 0 0 0 0 0 4.0837 1.2336 0.2742 O 0 0 0 0 0 0 6.1799 2.2838 -0.2449 C 0 0 0 0 0 0 7.5816 2.5104 0.0480 C 0 0 0 0 0 0 8.2252 3.1950 -0.9549 C 0 0 0 0 0 0 7.1598 3.5562 -2.2725 S 0 0 0 0 0 0 5.8009 2.7876 -1.4828 C 0 0 0 0 0 0 4.5585 2.7120 -2.0400 N 0 0 0 0 0 0 4.0629 3.2392 -3.1741 C 0 0 0 0 0 0 4.6972 3.9332 -3.9652 O 0 0 0 0 0 0 2.5958 2.9203 -3.4701 C 0 0 0 0 0 0 1.9114 2.6370 -2.2530 O 0 0 0 0 0 0 0.6305 2.2382 -2.2877 C 0 0 0 0 0 0 -0.0007 2.0782 -3.3330 O 0 0 0 0 0 0 0.0570 2.0048 -0.9306 C 0 0 0 0 0 0 0.7935 2.2646 0.2510 C 0 0 0 0 0 0 0.2205 2.0337 1.5175 C 0 0 0 0 0 0 -1.0949 1.5385 1.6244 C 0 0 0 0 0 0 -1.8333 1.2789 0.4519 C 0 0 0 0 0 0 -1.2621 1.5108 -0.8148 C 0 0 0 0 0 0 -1.7143 1.3043 2.9907 C 0 0 0 0 0 0 -2.4821 0.1196 3.0546 O 0 0 0 0 0 0 9.6550 3.6257 -1.0238 C 0 0 0 0 0 0 8.3182 2.0663 1.2869 C 0 0 0 0 0 0 4.5066 2.5787 4.0622 H 0 0 0 0 0 0 3.2410 2.3046 2.8647 H 0 0 0 0 0 0 3.2912 1.3306 4.3307 H 0 0 0 0 0 0 4.2001 -0.0086 2.4141 H 0 0 0 0 0 0 5.4452 0.2973 3.6001 H 0 0 0 0 0 0 3.8772 2.1857 -1.5049 H 0 0 0 0 0 0 2.5569 2.0660 -4.1483 H 0 0 0 0 0 0 2.1344 3.7709 -3.9751 H 0 0 0 0 0 0 1.8035 2.6443 0.2021 H 0 0 0 0 0 0 0.7962 2.2391 2.4074 H 0 0 0 0 0 0 -2.8412 0.8957 0.5254 H 0 0 0 0 0 0 -1.8442 1.3032 -1.7021 H 0 0 0 0 0 0 -0.9328 1.2559 3.7502 H 0 0 0 0 0 0 -2.3493 2.1563 3.2368 H 0 0 0 0 0 0 -2.8450 0.0378 3.9231 H 0 0 0 0 0 0 10.3205 2.7625 -1.0412 H 0 0 0 0 0 0 9.8479 4.2107 -1.9236 H 0 0 0 0 0 0 9.9174 4.2442 -0.1654 H 0 0 0 0 0 0 8.1731 1.0025 1.4752 H 0 0 0 0 0 0 9.3940 2.2208 1.2150 H 0 0 0 0 0 0 7.9778 2.6141 2.1658 H 0 0 0 0 0 0 1 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 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 26 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 14 35 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 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 24 40 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 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 M END > ZINC03418792 > 4.82436 > 0.000230423 > 1 > ZINC03418792-863 $$$$ ZINC03418854 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 9.1299 1.6038 0.9475 C 0 0 0 0 0 0 8.2941 2.8908 0.9683 C 0 0 0 0 0 0 7.4829 3.0736 -0.2931 C 0 0 0 0 0 0 8.0120 3.7423 -1.3711 C 0 0 0 0 0 0 6.8787 3.8609 -2.6754 S 0 0 0 0 0 0 5.6474 2.9946 -1.7840 C 0 0 0 0 0 0 6.1250 2.6243 -0.5332 C 0 0 0 0 0 0 5.2803 1.8613 0.4094 C 0 0 0 0 0 0 4.0502 1.7896 0.3328 O 0 0 0 0 0 0 5.9658 1.2027 1.3632 O 0 0 0 0 0 0 5.2952 0.4035 2.3285 C 0 0 0 0 0 0 4.8915 1.2454 3.5457 C 0 0 0 0 0 0 4.4032 2.7412 -2.2832 N 0 0 0 0 0 0 3.8753 2.9715 -3.4994 C 0 0 0 0 0 0 4.4812 3.4657 -4.4474 O 0 0 0 0 0 0 2.4169 2.5473 -3.6909 C 0 0 0 0 0 0 1.7765 2.4191 -2.4245 O 0 0 0 0 0 0 0.5231 1.9419 -2.3597 C 0 0 0 0 0 0 -0.1157 1.5801 -3.3485 O 0 0 0 0 0 0 -0.0067 1.8852 -0.9668 C 0 0 0 0 0 0 0.7188 2.4039 0.1329 C 0 0 0 0 0 0 0.1927 2.3299 1.4378 C 0 0 0 0 0 0 -1.0664 1.7383 1.6652 C 0 0 0 0 0 0 -1.7959 1.2243 0.5736 C 0 0 0 0 0 0 -1.2704 1.2978 -0.7315 C 0 0 0 0 0 0 -1.6363 1.6735 3.0711 C 0 0 0 0 0 0 -2.3003 0.4562 3.3447 O 0 0 0 0 0 0 9.3714 4.3471 -1.5177 C 0 0 0 0 0 0 8.5021 0.7189 0.8460 H 0 0 0 0 0 0 9.8327 1.6046 0.1143 H 0 0 0 0 0 0 9.7053 1.4990 1.8672 H 0 0 0 0 0 0 8.9671 3.7370 1.1077 H 0 0 0 0 0 0 7.6605 2.9146 1.8540 H 0 0 0 0 0 0 4.4265 -0.0958 1.8961 H 0 0 0 0 0 0 5.9779 -0.3855 2.6443 H 0 0 0 0 0 0 5.7611 1.7203 4.0004 H 0 0 0 0 0 0 4.1848 2.0279 3.2683 H 0 0 0 0 0 0 4.4154 0.6234 4.3037 H 0 0 0 0 0 0 3.7511 2.3224 -1.6301 H 0 0 0 0 0 0 2.4027 1.6003 -4.2337 H 0 0 0 0 0 0 1.9016 3.2909 -4.3014 H 0 0 0 0 0 0 1.6847 2.8658 -0.0082 H 0 0 0 0 0 0 0.7629 2.7307 2.2630 H 0 0 0 0 0 0 -2.7610 0.7671 0.7398 H 0 0 0 0 0 0 -1.8439 0.8947 -1.5548 H 0 0 0 0 0 0 -0.8379 1.8082 3.8020 H 0 0 0 0 0 0 -2.3354 2.5003 3.2027 H 0 0 0 0 0 0 -2.6351 0.4841 4.2276 H 0 0 0 0 0 0 10.1507 3.6225 -1.2824 H 0 0 0 0 0 0 9.5407 4.6928 -2.5380 H 0 0 0 0 0 0 9.4890 5.2035 -0.8538 H 0 0 0 0 0 0 1 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 2 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 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 11 12 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 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 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03418854 > 3.01494 > 0.000135627 > 1 > ZINC03418854-864 $$$$ ZINC03419091 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -3.6553 12.8665 7.8710 C 0 0 0 0 0 0 -2.3752 12.0182 7.8590 C 0 0 0 0 0 0 -2.2026 11.2565 9.1004 N 0 0 0 0 0 0 -2.6042 9.9534 9.2013 C 0 0 0 0 0 0 -2.0612 9.0686 10.1632 C 0 0 0 0 0 0 -2.4806 7.7278 10.2541 C 0 0 0 0 0 0 -3.4639 7.2242 9.3737 C 0 0 0 0 0 0 -4.0179 8.0939 8.4153 C 0 0 0 0 0 0 -3.5926 9.4328 8.3297 C 0 0 0 0 0 0 -3.9556 5.8909 9.4010 N 0 0 0 0 0 0 -3.5194 4.8119 10.0768 C 0 0 0 0 0 0 -2.5417 4.7993 10.8204 O 0 0 0 0 0 0 -4.3056 3.5168 9.8593 C 0 0 0 0 0 0 -5.6020 3.8180 9.3501 O 0 0 0 0 0 0 -6.4286 2.8170 9.0067 C 0 0 0 0 0 0 -6.1193 1.6276 9.0788 O 0 0 0 0 0 0 -7.7493 3.3023 8.5135 C 0 0 0 0 0 0 -8.6711 2.3722 7.9822 C 0 0 0 0 0 0 -9.9256 2.7985 7.5039 C 0 0 0 0 0 0 -10.2801 4.1623 7.5513 C 0 0 0 0 0 0 -9.3685 5.0954 8.0856 C 0 0 0 0 0 0 -8.1123 4.6707 8.5626 C 0 0 0 0 0 0 -11.6372 4.6227 7.0485 C 0 0 0 0 0 0 -12.0484 3.9537 5.8736 O 0 0 0 0 0 0 -1.5313 12.0501 10.1443 C 0 0 0 0 0 0 -2.2490 12.0064 11.5047 C 0 0 0 0 0 0 -0.0183 11.7825 10.2222 C 0 0 0 0 0 0 -3.6347 13.6039 8.6735 H 0 0 0 0 0 0 -3.7681 13.4069 6.9311 H 0 0 0 0 0 0 -4.5462 12.2553 8.0109 H 0 0 0 0 0 0 -1.5118 12.6672 7.7033 H 0 0 0 0 0 0 -2.3723 11.3488 6.9980 H 0 0 0 0 0 0 -1.3058 9.3891 10.8574 H 0 0 0 0 0 0 -2.0293 7.1117 11.0161 H 0 0 0 0 0 0 -4.7762 7.7457 7.7300 H 0 0 0 0 0 0 -4.0572 10.0536 7.5810 H 0 0 0 0 0 0 -4.7565 5.6991 8.8189 H 0 0 0 0 0 0 -4.3856 2.9801 10.8065 H 0 0 0 0 0 0 -3.7495 2.8862 9.1631 H 0 0 0 0 0 0 -8.4178 1.3220 7.9346 H 0 0 0 0 0 0 -10.6185 2.0771 7.0943 H 0 0 0 0 0 0 -9.6307 6.1423 8.1331 H 0 0 0 0 0 0 -7.4394 5.4095 8.9720 H 0 0 0 0 0 0 -11.6156 5.6952 6.8505 H 0 0 0 0 0 0 -12.3760 4.4556 7.8333 H 0 0 0 0 0 0 -12.8935 4.2869 5.6135 H 0 0 0 0 0 0 -1.6124 13.0965 9.8451 H 0 0 0 0 0 0 -2.1813 11.0400 11.9993 H 0 0 0 0 0 0 -1.8223 12.7422 12.1864 H 0 0 0 0 0 0 -3.3066 12.2461 11.3909 H 0 0 0 0 0 0 0.4500 11.9260 9.2483 H 0 0 0 0 0 0 0.4586 12.4772 10.9138 H 0 0 0 0 0 0 0.2316 10.7786 10.5556 H 0 0 0 0 0 0 1 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 25 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 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 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 23 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 23 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC03419091 > -13.306 > 8.42868e-05 > 1 > ZINC03419091-865 $$$$ ZINC03420240 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -6.9900 -2.3809 0.6375 C 0 0 0 0 0 0 -5.5811 -1.8297 0.5659 C 0 0 0 0 0 0 -5.3670 -0.4728 0.2520 C 0 0 0 0 0 0 -4.0582 0.0422 0.1813 C 0 0 0 0 0 0 -2.9455 -0.8007 0.4164 C 0 0 0 0 0 0 -3.1680 -2.1563 0.7384 C 0 0 0 0 0 0 -4.4769 -2.6703 0.8090 C 0 0 0 0 0 0 -1.5967 -0.3579 0.3823 N 0 0 0 0 0 0 -1.0611 0.7393 -0.1803 C 0 0 0 0 0 0 -1.7055 1.5849 -0.7998 O 0 0 0 0 0 0 0.4664 0.9003 -0.0135 C 0 0 2 0 0 0 0.7251 0.6728 1.0230 H 0 0 0 0 0 0 0.9460 2.3324 -0.3045 C 0 0 0 0 0 0 1.1679 0.0253 -0.8980 O 0 0 0 0 0 0 1.3241 -1.2849 -0.6201 C 0 0 0 0 0 0 0.8466 -1.8676 0.3564 O 0 0 0 0 0 0 2.1499 -2.0206 -1.6713 C 0 0 0 0 0 0 3.4459 -1.4434 -1.7280 O 0 0 0 0 0 0 4.3414 -1.9433 -2.6485 C 0 0 0 0 0 0 4.0493 -3.0201 -3.5209 C 0 0 0 0 0 0 5.0116 -3.4807 -4.4385 C 0 0 0 0 0 0 6.2861 -2.8746 -4.5024 C 0 0 0 0 0 0 6.5754 -1.8019 -3.6307 C 0 0 0 0 0 0 5.6132 -1.3303 -2.7034 C 0 0 0 0 0 0 5.8411 -0.2874 -1.8294 O 0 0 0 0 0 0 7.1023 0.3633 -1.8650 C 0 0 0 0 0 0 7.3329 -3.3333 -5.4600 C 0 0 0 0 0 0 8.4520 -2.8288 -5.5341 O 0 0 0 0 0 0 6.9882 -4.4892 -6.3925 C 0 0 0 0 0 0 -7.0487 -3.2131 1.3395 H 0 0 0 0 0 0 -7.6913 -1.6138 0.9672 H 0 0 0 0 0 0 -7.3050 -2.7356 -0.3440 H 0 0 0 0 0 0 -6.2047 0.1832 0.0649 H 0 0 0 0 0 0 -3.9343 1.0895 -0.0496 H 0 0 0 0 0 0 -2.3343 -2.8168 0.9294 H 0 0 0 0 0 0 -4.6280 -3.7124 1.0506 H 0 0 0 0 0 0 -0.9103 -1.0028 0.7561 H 0 0 0 0 0 0 2.0171 2.4287 -0.1276 H 0 0 0 0 0 0 0.7538 2.6103 -1.3415 H 0 0 0 0 0 0 0.4358 3.0555 0.3326 H 0 0 0 0 0 0 2.2149 -3.0763 -1.4057 H 0 0 0 0 0 0 1.6504 -1.9351 -2.6367 H 0 0 0 0 0 0 3.0898 -3.5134 -3.5063 H 0 0 0 0 0 0 4.7492 -4.3040 -5.0862 H 0 0 0 0 0 0 7.5535 -1.3482 -3.6896 H 0 0 0 0 0 0 7.9132 -0.3246 -1.6222 H 0 0 0 0 0 0 7.2901 0.8169 -2.8391 H 0 0 0 0 0 0 7.1151 1.1614 -1.1229 H 0 0 0 0 0 0 6.1392 -4.2281 -7.0235 H 0 0 0 0 0 0 7.8376 -4.7156 -7.0368 H 0 0 0 0 0 0 6.7463 -5.3823 -5.8173 H 0 0 0 0 0 0 1 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 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 17 42 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 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 28 2 0 0 0 27 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 > ZINC03420240 > 11_S_14_9_13_12 > 4.37705 > 7.09055e-05 > 1 > 11_S_14_9_13_12 > 11_S_14_9_13_12 > ZINC03420240-866 $$$$ ZINC03420442 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.2638 -1.9538 3.2736 C 0 0 0 0 0 0 0.0506 -1.1587 2.0194 C 0 0 0 0 0 0 -0.8088 -1.2565 0.9054 C 0 0 0 0 0 0 -0.5463 -0.5241 -0.2672 C 0 0 0 0 0 0 0.5888 0.3134 -0.3404 C 0 0 0 0 0 0 1.4478 0.4088 0.7730 C 0 0 0 0 0 0 1.1896 -0.3221 1.9509 C 0 0 0 0 0 0 2.1390 -0.1909 3.1284 C 0 0 0 0 0 0 0.8818 1.1201 -1.4687 N 0 0 0 0 0 0 0.6148 0.8892 -2.7656 C 0 0 0 0 0 0 0.0131 -0.0988 -3.1828 O 0 0 0 0 0 0 1.1146 1.9376 -3.7637 C 0 0 0 0 0 0 2.0053 2.8398 -3.1156 O 0 0 0 0 0 0 2.5498 3.8452 -3.8109 C 0 0 0 0 0 0 2.4125 4.0349 -5.0186 O 0 0 0 0 0 0 3.4054 4.7667 -2.9432 C 0 0 0 0 0 0 2.6324 5.2066 -1.8316 O 0 0 0 0 0 0 3.0256 4.7431 -0.6006 C 0 0 0 0 0 0 4.3532 4.8994 -0.1491 C 0 0 0 0 0 0 4.7262 4.4567 1.1336 C 0 0 0 0 0 0 3.7711 3.8580 1.9874 C 0 0 0 0 0 0 2.4416 3.7113 1.5310 C 0 0 0 0 0 0 2.0590 4.1514 0.2404 C 0 0 0 0 0 0 0.7857 4.0086 -0.2672 O 0 0 0 0 0 0 -0.2726 3.7554 0.6473 C 0 0 0 0 0 0 4.1261 3.3754 3.3525 C 0 0 0 0 0 0 3.3300 2.8080 4.0983 O 0 0 0 0 0 0 5.5536 3.5984 3.8390 C 0 0 0 0 0 0 -0.2968 -1.2995 4.1450 H 0 0 0 0 0 0 -1.2295 -2.4538 3.1962 H 0 0 0 0 0 0 0.4969 -2.7167 3.4397 H 0 0 0 0 0 0 -1.6818 -1.8916 0.9424 H 0 0 0 0 0 0 -1.2319 -0.6073 -1.0978 H 0 0 0 0 0 0 2.3168 1.0477 0.7239 H 0 0 0 0 0 0 1.6665 0.3679 3.9367 H 0 0 0 0 0 0 2.4299 -1.1709 3.5061 H 0 0 0 0 0 0 3.0506 0.3355 2.8459 H 0 0 0 0 0 0 1.4142 1.9637 -1.3003 H 0 0 0 0 0 0 1.6163 1.4307 -4.5900 H 0 0 0 0 0 0 0.2553 2.4731 -4.1710 H 0 0 0 0 0 0 4.3064 4.2297 -2.6465 H 0 0 0 0 0 0 3.7151 5.6317 -3.5297 H 0 0 0 0 0 0 5.0878 5.3778 -0.7800 H 0 0 0 0 0 0 5.7509 4.5943 1.4456 H 0 0 0 0 0 0 1.7219 3.2435 2.1873 H 0 0 0 0 0 0 -0.2042 2.7576 1.0807 H 0 0 0 0 0 0 -0.2925 4.4937 1.4501 H 0 0 0 0 0 0 -1.2241 3.8156 0.1193 H 0 0 0 0 0 0 6.2599 3.0665 3.2024 H 0 0 0 0 0 0 5.7956 4.6607 3.8332 H 0 0 0 0 0 0 5.6636 3.2277 4.8580 H 0 0 0 0 0 0 1 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 14 1 0 0 0 14 15 2 0 0 0 14 16 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 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 26 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 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03420442 > -0.313873 > 4.88379e-05 > 1 > ZINC03420442-867 $$$$ ZINC03420475 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 9.0965 5.1904 4.2463 C 0 0 0 0 0 0 7.8794 4.2857 4.0892 C 0 0 0 0 0 0 7.2693 3.9357 5.0979 O 0 0 0 0 0 0 7.4918 3.8713 2.7104 C 0 0 0 0 0 0 8.2072 4.3008 1.5695 C 0 0 0 0 0 0 7.8092 3.8907 0.2834 C 0 0 0 0 0 0 6.6873 3.0455 0.1156 C 0 0 0 0 0 0 5.9687 2.6027 1.2476 C 0 0 0 0 0 0 6.3754 3.0231 2.5376 C 0 0 0 0 0 0 4.8835 1.7822 1.0169 O 0 0 0 0 0 0 4.2717 1.1471 2.1307 C 0 0 0 0 0 0 6.2513 2.6014 -1.1107 O 0 0 0 0 0 0 6.7040 3.2818 -2.2747 C 0 0 0 0 0 0 5.7980 2.8876 -3.4379 C 0 0 0 0 0 0 6.2396 2.6266 -4.5556 O 0 0 0 0 0 0 4.5100 2.8690 -3.0818 O 0 0 0 0 0 0 3.5137 2.4092 -3.9860 C 0 0 0 0 0 0 2.2025 2.1960 -3.2217 C 0 0 0 0 0 0 1.1571 2.0470 -3.8510 O 0 0 0 0 0 0 2.2921 2.1907 -1.8784 N 0 0 0 0 0 0 1.2738 2.0574 -0.8998 C 0 0 0 0 0 0 1.5582 2.5290 0.3963 C 0 0 0 0 0 0 0.6078 2.4084 1.4273 C 0 0 0 0 0 0 -0.6510 1.8082 1.1896 C 0 0 0 0 0 0 -0.9261 1.3309 -0.1139 C 0 0 0 0 0 0 0.0231 1.4489 -1.1472 C 0 0 0 0 0 0 -1.5679 1.6912 2.1857 N 0 0 0 0 0 0 -2.9716 1.3723 1.9345 C 0 0 0 0 0 0 -1.2373 1.8792 3.5964 C 0 0 0 0 0 0 9.9861 4.7034 3.8482 H 0 0 0 0 0 0 8.9394 6.1332 3.7234 H 0 0 0 0 0 0 9.2673 5.4074 5.3007 H 0 0 0 0 0 0 9.0693 4.9453 1.6582 H 0 0 0 0 0 0 8.3869 4.2285 -0.5634 H 0 0 0 0 0 0 5.8351 2.7046 3.4168 H 0 0 0 0 0 0 3.7825 1.8718 2.7826 H 0 0 0 0 0 0 3.5056 0.4581 1.7746 H 0 0 0 0 0 0 4.9930 0.5680 2.7090 H 0 0 0 0 0 0 7.7355 3.0081 -2.4983 H 0 0 0 0 0 0 6.6508 4.3626 -2.1407 H 0 0 0 0 0 0 3.8035 1.4629 -4.4467 H 0 0 0 0 0 0 3.3610 3.1388 -4.7827 H 0 0 0 0 0 0 3.2241 2.3803 -1.5336 H 0 0 0 0 0 0 2.5089 2.9947 0.6114 H 0 0 0 0 0 0 0.8632 2.7967 2.4007 H 0 0 0 0 0 0 -1.8651 0.8526 -0.3444 H 0 0 0 0 0 0 -0.2276 1.0551 -2.1206 H 0 0 0 0 0 0 -3.0884 0.3099 1.7172 H 0 0 0 0 0 0 -3.6065 1.6130 2.7881 H 0 0 0 0 0 0 -3.3522 1.9414 1.0851 H 0 0 0 0 0 0 -1.1377 2.9407 3.8263 H 0 0 0 0 0 0 -2.0002 1.4626 4.2552 H 0 0 0 0 0 0 -0.2982 1.3826 3.8442 H 0 0 0 0 0 0 1 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 12 1 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 36 1 0 0 0 11 37 1 0 0 0 11 38 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 2 0 0 0 14 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 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 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 27 28 1 0 0 0 27 29 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03420475 > 1.36047 > 7.50948e-05 > 1 > ZINC03420475-868 $$$$ ZINC03420510 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.5702 4.9739 -3.5508 C 0 0 0 0 0 0 3.4030 5.6905 -2.2268 C 0 0 0 0 0 0 3.3881 7.0986 -2.1839 C 0 0 0 0 0 0 3.2215 7.7672 -0.9544 C 0 0 0 0 0 0 3.0697 7.0248 0.2345 C 0 0 0 0 0 0 3.0883 5.6111 0.2002 C 0 0 0 0 0 0 3.2532 4.9525 -1.0357 C 0 0 0 0 0 0 2.8890 4.8084 1.3523 N 0 0 0 0 0 0 3.2162 5.0695 2.6298 C 0 0 0 0 0 0 3.7384 6.1157 3.0105 O 0 0 0 0 0 0 2.9154 3.9703 3.6525 C 0 0 0 0 0 0 2.6126 2.7510 2.9829 O 0 0 0 0 0 0 2.3151 1.6610 3.7007 C 0 0 0 0 0 0 2.3455 1.5843 4.9282 O 0 0 0 0 0 0 1.9347 0.4652 2.8294 C 0 0 0 0 0 0 0.8897 0.8505 1.9427 O 0 0 0 0 0 0 1.2174 0.9046 0.6107 C 0 0 0 0 0 0 1.8061 -0.1978 -0.0443 C 0 0 0 0 0 0 2.0981 -0.1366 -1.4195 C 0 0 0 0 0 0 1.7946 1.0279 -2.1619 C 0 0 0 0 0 0 1.1949 2.1240 -1.5014 C 0 0 0 0 0 0 0.9032 2.0724 -0.1165 C 0 0 0 0 0 0 0.3506 3.1219 0.5854 O 0 0 0 0 0 0 -0.2994 4.1487 -0.1517 C 0 0 0 0 0 0 2.0939 1.1350 -3.6183 C 0 0 0 0 0 0 1.8964 2.1545 -4.2766 O 0 0 0 0 0 0 2.6777 -0.0870 -4.3184 C 0 0 0 0 0 0 3.2078 9.2812 -0.9072 C 0 0 0 0 0 0 3.9928 3.9789 -3.4094 H 0 0 0 0 0 0 2.6043 4.8664 -4.0450 H 0 0 0 0 0 0 4.2346 5.5300 -4.2125 H 0 0 0 0 0 0 3.5034 7.6667 -3.0961 H 0 0 0 0 0 0 2.9302 7.5509 1.1677 H 0 0 0 0 0 0 3.2687 3.8737 -1.0736 H 0 0 0 0 0 0 2.5016 3.8856 1.2039 H 0 0 0 0 0 0 2.0742 4.2871 4.2716 H 0 0 0 0 0 0 3.7823 3.8450 4.3039 H 0 0 0 0 0 0 1.5843 -0.3485 3.4644 H 0 0 0 0 0 0 2.8259 0.1159 2.3080 H 0 0 0 0 0 0 2.0211 -1.1031 0.5041 H 0 0 0 0 0 0 2.5498 -0.9993 -1.8868 H 0 0 0 0 0 0 0.9755 3.0125 -2.0758 H 0 0 0 0 0 0 -0.8117 4.8168 0.5404 H 0 0 0 0 0 0 0.4093 4.7509 -0.7200 H 0 0 0 0 0 0 -1.0481 3.7400 -0.8319 H 0 0 0 0 0 0 2.0086 -0.9406 -4.2143 H 0 0 0 0 0 0 2.8089 0.1178 -5.3808 H 0 0 0 0 0 0 3.6493 -0.3397 -3.8952 H 0 0 0 0 0 0 4.2103 9.6586 -0.7045 H 0 0 0 0 0 0 2.8667 9.7002 -1.8542 H 0 0 0 0 0 0 2.5415 9.6386 -0.1216 H 0 0 0 0 0 0 1 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 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 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 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 25 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 43 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 46 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 28 51 1 0 0 0 M END > ZINC03420510 > 2.27855 > 8.28933e-05 > 1 > ZINC03420510-869 $$$$ ZINC03420540 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 5.1553 8.6872 -3.1848 C 0 0 0 0 0 0 4.5596 8.0985 -1.9229 C 0 0 0 0 0 0 4.6906 8.7752 -0.6956 C 0 0 0 0 0 0 4.1349 8.2308 0.4770 C 0 0 0 0 0 0 3.4350 7.0004 0.4370 C 0 0 0 0 0 0 3.3054 6.3219 -0.8005 C 0 0 0 0 0 0 3.8659 6.8742 -1.9713 C 0 0 0 0 0 0 2.5594 5.0008 -0.8915 C 0 0 0 0 0 0 2.8578 6.3871 1.5831 N 0 0 0 0 0 0 2.7419 6.8100 2.8549 C 0 0 0 0 0 0 3.1221 7.9011 3.2735 O 0 0 0 0 0 0 2.0622 5.8360 3.8218 C 0 0 0 0 0 0 2.0362 4.5325 3.2486 O 0 0 0 0 0 0 1.4110 3.5366 3.8863 C 0 0 0 0 0 0 0.8555 3.6251 4.9801 O 0 0 0 0 0 0 1.4746 2.2189 3.1184 C 0 0 0 0 0 0 1.1022 2.4488 1.7653 O 0 0 0 0 0 0 1.0776 1.3704 0.9076 C 0 0 0 0 0 0 1.5215 0.0744 1.2669 C 0 0 0 0 0 0 1.4745 -0.9825 0.3391 C 0 0 0 0 0 0 0.9829 -0.7655 -0.9674 C 0 0 0 0 0 0 0.5399 0.5272 -1.3231 C 0 0 0 0 0 0 0.5812 1.5976 -0.3957 C 0 0 0 0 0 0 0.1576 2.8774 -0.6879 O 0 0 0 0 0 0 -0.4211 3.1251 -1.9610 C 0 0 0 0 0 0 0.9188 -1.8579 -1.9802 C 0 0 0 0 0 0 0.5066 -1.6945 -3.1271 O 0 0 0 0 0 0 1.3911 -3.2462 -1.5625 C 0 0 0 0 0 0 5.4734 7.9000 -3.8688 H 0 0 0 0 0 0 4.4181 9.3087 -3.6935 H 0 0 0 0 0 0 6.0247 9.3038 -2.9549 H 0 0 0 0 0 0 5.2186 9.7163 -0.6437 H 0 0 0 0 0 0 4.2658 8.7811 1.3955 H 0 0 0 0 0 0 3.7629 6.3573 -2.9145 H 0 0 0 0 0 0 1.5293 5.1264 -0.5573 H 0 0 0 0 0 0 2.5322 4.6237 -1.9139 H 0 0 0 0 0 0 3.0352 4.2417 -0.2698 H 0 0 0 0 0 0 2.4663 5.4686 1.4337 H 0 0 0 0 0 0 1.0503 6.1922 4.0232 H 0 0 0 0 0 0 2.6085 5.8254 4.7667 H 0 0 0 0 0 0 0.8005 1.4973 3.5814 H 0 0 0 0 0 0 2.4917 1.8304 3.1752 H 0 0 0 0 0 0 1.9069 -0.1375 2.2522 H 0 0 0 0 0 0 1.8233 -1.9555 0.6524 H 0 0 0 0 0 0 0.1668 0.6787 -2.3251 H 0 0 0 0 0 0 0.2965 2.9547 -2.7646 H 0 0 0 0 0 0 -1.3050 2.5075 -2.1259 H 0 0 0 0 0 0 -0.7333 4.1679 -2.0159 H 0 0 0 0 0 0 0.7982 -3.6135 -0.7256 H 0 0 0 0 0 0 1.2814 -3.9437 -2.3928 H 0 0 0 0 0 0 2.4413 -3.2194 -1.2736 H 0 0 0 0 0 0 1 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 39 1 0 0 0 12 40 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 41 1 0 0 0 16 42 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 43 1 0 0 0 20 21 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 21 26 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 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03420540 > -0.438821 > 7.91529e-05 > 1 > ZINC03420540-870 $$$$ ZINC03421387 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -7.0643 2.4178 1.6647 C 0 0 0 0 0 0 -6.5532 2.2677 0.2242 C 0 0 0 0 0 0 -5.5221 3.2573 -0.1049 N 0 0 0 0 0 0 -4.1902 2.9632 -0.0062 C 0 0 0 0 0 0 -3.2045 3.6800 -0.7257 C 0 0 0 0 0 0 -1.8366 3.3654 -0.6174 C 0 0 0 0 0 0 -1.4075 2.3185 0.2279 C 0 0 0 0 0 0 -2.3771 1.5874 0.9402 C 0 0 0 0 0 0 -3.7431 1.9075 0.8267 C 0 0 0 0 0 0 -0.0492 1.9264 0.3771 N 0 0 0 0 0 0 1.0699 2.6192 0.1064 C 0 0 0 0 0 0 1.0892 3.7761 -0.3140 O 0 0 0 0 0 0 2.3826 1.8773 0.3775 C 0 0 0 0 0 0 3.5363 2.7276 0.0829 N 0 0 0 0 0 0 4.1828 3.4522 0.9966 C 0 0 0 0 0 0 3.9081 3.5508 2.1925 O 0 0 0 0 0 0 5.3764 4.1236 0.3271 C 0 0 0 0 0 0 6.7183 3.7263 0.9833 C 0 0 0 0 0 0 7.9148 4.3914 0.2774 C 0 0 0 0 0 0 7.7538 5.9206 0.2296 C 0 0 0 0 0 0 6.4216 6.3285 -0.4225 C 0 0 0 0 0 0 5.2270 5.6609 0.2838 C 0 0 0 0 0 0 5.2399 3.5397 -0.9942 N 0 0 0 0 0 0 4.1809 2.7334 -1.0901 C 0 0 0 0 0 0 3.8794 2.0890 -2.0904 O 0 0 0 0 0 0 -6.1061 4.5300 -0.5624 C 0 0 0 0 0 0 -5.5171 5.7641 0.1430 C 0 0 0 0 0 0 -6.1613 4.6484 -2.0953 C 0 0 0 0 0 0 -6.2609 2.3144 2.3933 H 0 0 0 0 0 0 -7.5252 3.3928 1.8222 H 0 0 0 0 0 0 -7.8146 1.6595 1.8884 H 0 0 0 0 0 0 -7.3901 2.3652 -0.4693 H 0 0 0 0 0 0 -6.1776 1.2573 0.0588 H 0 0 0 0 0 0 -3.4664 4.4866 -1.3859 H 0 0 0 0 0 0 -1.1363 3.9409 -1.2033 H 0 0 0 0 0 0 -2.0859 0.7772 1.5917 H 0 0 0 0 0 0 -4.4385 1.3252 1.4090 H 0 0 0 0 0 0 0.0965 1.0181 0.7858 H 0 0 0 0 0 0 2.4037 1.5546 1.4197 H 0 0 0 0 0 0 2.4128 0.9718 -0.2306 H 0 0 0 0 0 0 6.7100 4.0272 2.0328 H 0 0 0 0 0 0 6.8413 2.6421 0.9844 H 0 0 0 0 0 0 8.0141 3.9997 -0.7355 H 0 0 0 0 0 0 8.8393 4.1334 0.7955 H 0 0 0 0 0 0 8.5868 6.3661 -0.3158 H 0 0 0 0 0 0 7.8016 6.3239 1.2424 H 0 0 0 0 0 0 6.4284 6.0556 -1.4784 H 0 0 0 0 0 0 6.3102 7.4130 -0.3897 H 0 0 0 0 0 0 4.2953 5.9429 -0.2107 H 0 0 0 0 0 0 5.1513 6.0456 1.3027 H 0 0 0 0 0 0 5.8771 3.7123 -1.7537 H 0 0 0 0 0 0 -7.1508 4.5283 -0.2467 H 0 0 0 0 0 0 -4.4878 5.9743 -0.1393 H 0 0 0 0 0 0 -6.0991 6.6549 -0.0937 H 0 0 0 0 0 0 -5.5433 5.6389 1.2259 H 0 0 0 0 0 0 -6.6771 3.7924 -2.5306 H 0 0 0 0 0 0 -6.7131 5.5409 -2.3909 H 0 0 0 0 0 0 -5.1827 4.7085 -2.5644 H 0 0 0 0 0 0 1 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 26 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 24 1 0 0 0 14 15 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 17 23 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 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 28 58 1 0 0 0 M END > ZINC03421387 > -36.4893 > 6.03757e-05 > 1 > ZINC03421387-871 $$$$ ZINC03424396 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.1607 -0.9093 -0.0633 C 0 0 0 0 0 0 0.0431 -0.0223 -0.0594 C 0 0 0 0 0 0 1.3653 -0.3544 -0.0777 C 0 0 0 0 0 0 2.1349 0.8430 -0.0649 C 0 0 0 0 0 0 1.2492 1.8961 -0.0236 C 0 0 0 0 0 0 -0.0410 1.3639 -0.0402 N 0 0 0 0 0 0 -1.2855 2.1246 -0.0309 C 0 0 0 0 0 0 -1.7439 2.4366 1.4051 C 0 0 0 0 0 0 -3.0046 3.3210 1.4869 C 0 0 0 0 0 0 -4.2573 2.6091 0.9487 C 0 0 0 0 0 0 -3.2401 3.7967 2.9286 C 0 0 0 0 0 0 1.4963 3.3793 0.0234 C 0 0 0 0 0 0 3.6157 0.9895 -0.0962 C 0 0 0 0 0 0 4.1870 2.0795 -0.1601 O 0 0 0 0 0 0 4.4070 -0.3173 -0.0588 C 0 0 0 0 0 0 6.2076 -0.0664 -0.0009 S 0 0 0 0 0 0 6.7712 -1.8011 -0.0346 C 0 0 0 0 0 0 5.9829 -2.8400 -0.1045 N 0 0 0 0 0 0 6.5860 -4.1869 -0.1378 N 0 0 0 0 0 0 7.8587 -4.3262 -0.1090 C 0 0 0 0 0 0 8.8034 -3.1454 -0.0349 C 0 0 0 0 0 0 10.0313 -3.2861 -0.0207 O 0 0 0 0 0 0 8.1804 -1.9415 0.0111 N 0 0 0 0 0 0 9.0082 -0.8110 0.1097 N 0 0 0 0 0 0 8.4856 -5.7036 -0.1481 C 0 0 0 0 0 0 -1.7117 -0.8148 -0.9991 H 0 0 0 0 0 0 -0.8724 -1.9548 0.0468 H 0 0 0 0 0 0 -1.8337 -0.6650 0.7585 H 0 0 0 0 0 0 1.7412 -1.3673 -0.1036 H 0 0 0 0 0 0 -1.1501 3.0399 -0.6065 H 0 0 0 0 0 0 -2.0470 1.5589 -0.5655 H 0 0 0 0 0 0 -1.9085 1.5049 1.9475 H 0 0 0 0 0 0 -0.9255 2.9363 1.9247 H 0 0 0 0 0 0 -2.8347 4.2103 0.8775 H 0 0 0 0 0 0 -5.1396 3.2428 1.0453 H 0 0 0 0 0 0 -4.1609 2.3598 -0.1077 H 0 0 0 0 0 0 -4.4549 1.6850 1.4934 H 0 0 0 0 0 0 -2.3813 4.3516 3.3078 H 0 0 0 0 0 0 -4.1057 4.4572 2.9909 H 0 0 0 0 0 0 -3.4149 2.9566 3.6018 H 0 0 0 0 0 0 2.3264 3.6162 0.6886 H 0 0 0 0 0 0 1.7462 3.7584 -0.9675 H 0 0 0 0 0 0 0.6422 3.9413 0.3957 H 0 0 0 0 0 0 4.0995 -0.8934 0.8136 H 0 0 0 0 0 0 4.1559 -0.9024 -0.9432 H 0 0 0 0 0 0 9.9733 -1.1414 0.1490 H 0 0 0 0 0 0 8.8980 -0.2422 -0.7270 H 0 0 0 0 0 0 9.0883 -5.8669 0.7454 H 0 0 0 0 0 0 7.7195 -6.4775 -0.1958 H 0 0 0 0 0 0 9.1294 -5.7982 -1.0225 H 0 0 0 0 0 0 1 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 13 1 0 0 0 5 6 1 0 0 0 5 12 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 11 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 38 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 12 43 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 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 19 20 2 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC03424396 > 48.2466 > 0.00010406 > 1 > ZINC03424396-872 $$$$ ZINC03431465 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.6552 1.5851 12.0843 C 0 0 0 0 0 0 -2.2585 0.6428 10.9532 C 0 0 0 0 0 0 -2.4364 -0.5651 11.1010 O 0 0 0 0 0 0 -1.6727 1.2431 9.7198 C 0 0 0 0 0 0 -1.3046 0.3985 8.6489 C 0 0 0 0 0 0 -0.7504 0.9325 7.4696 C 0 0 0 0 0 0 -0.5593 2.3226 7.3339 C 0 0 0 0 0 0 -0.9146 3.1722 8.4078 C 0 0 0 0 0 0 -1.4691 2.6370 9.5871 C 0 0 0 0 0 0 0.0163 2.7812 6.1201 N 0 0 0 0 0 0 0.0121 4.0099 5.5739 C 0 0 0 0 0 0 -0.5079 4.9990 6.0868 O 0 0 0 0 0 0 0.7143 4.1515 4.2136 C 0 0 0 0 0 0 -0.0471 3.5427 3.1696 O 0 0 0 0 0 0 -0.0410 2.2072 2.9874 C 0 0 0 0 0 0 0.6091 1.4156 3.6736 O 0 0 0 0 0 0 -0.9623 1.7467 1.8409 C 0 0 0 0 0 0 -2.4294 2.1573 2.1449 C 0 0 0 0 0 0 -3.3569 1.7039 0.9963 C 0 0 1 0 0 0 -4.3824 1.9989 1.2223 H 0 0 0 0 0 0 -2.9092 2.3719 -0.3217 C 0 0 0 0 0 0 -1.4581 1.9516 -0.6410 C 0 0 1 0 0 0 -1.1415 2.4215 -1.5730 H 0 0 0 0 0 0 -0.5259 2.4058 0.5037 C 0 0 0 0 0 0 -1.3832 0.4176 -0.7915 C 0 0 0 0 0 0 -1.8355 -0.2416 0.5281 C 0 0 0 0 0 0 -3.2873 0.1692 0.8505 C 0 0 0 0 0 0 -0.9054 0.2024 1.6742 C 0 0 0 0 0 0 -1.7622 -1.6434 0.4008 O 0 0 0 0 0 0 -3.4047 2.2969 11.7399 H 0 0 0 0 0 0 -3.0759 1.0174 12.9140 H 0 0 0 0 0 0 -1.7843 2.1298 12.4473 H 0 0 0 0 0 0 -1.4475 -0.6707 8.7286 H 0 0 0 0 0 0 -0.4793 0.2610 6.6670 H 0 0 0 0 0 0 -0.7659 4.2403 8.3528 H 0 0 0 0 0 0 -1.7300 3.3199 10.3816 H 0 0 0 0 0 0 0.4077 2.0652 5.5174 H 0 0 0 0 0 0 1.7249 3.7419 4.2650 H 0 0 0 0 0 0 0.8233 5.2111 3.9809 H 0 0 0 0 0 0 -2.7591 1.7161 3.0873 H 0 0 0 0 0 0 -2.5106 3.2381 2.2735 H 0 0 0 0 0 0 -2.9792 3.4576 -0.2383 H 0 0 0 0 0 0 -3.5751 2.0856 -1.1371 H 0 0 0 0 0 0 0.5072 2.1418 0.2710 H 0 0 0 0 0 0 -0.5500 3.4941 0.5826 H 0 0 0 0 0 0 -0.3646 0.1142 -1.0390 H 0 0 0 0 0 0 -2.0123 0.0936 -1.6215 H 0 0 0 0 0 0 -3.9671 -0.1614 0.0642 H 0 0 0 0 0 0 -3.6233 -0.3105 1.7713 H 0 0 0 0 0 0 -1.1988 -0.2918 2.6021 H 0 0 0 0 0 0 0.1170 -0.1204 1.4696 H 0 0 0 0 0 0 -2.3369 -1.9185 -0.2971 H 0 0 0 0 0 0 1 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 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 16 2 0 0 0 15 17 1 0 0 0 17 24 1 0 0 0 17 28 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 1 0 0 0 19 27 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 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 24 44 1 0 0 0 24 45 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 26 29 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03431465 > 19_R_27_18_21_20 > 22_S_25_24_21_23 > 12.4636 > 0.000134789 > 1 > 19_R_27_18_21_20 > 22_S_25_24_21_23 > 19_R_27_18_21_20 > 22_S_25_24_21_23 > ZINC03431465-873 $$$$ ZINC03436567 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.6096 -4.3746 -3.4277 C 0 0 0 0 0 0 -6.5667 -3.2427 -2.3907 C 0 0 0 0 0 0 -6.1509 -3.7181 -1.0671 N 0 0 0 0 0 0 -4.8517 -3.6277 -0.6504 C 0 0 0 0 0 0 -4.4966 -3.6303 0.7196 C 0 0 0 0 0 0 -3.1551 -3.5326 1.1354 C 0 0 0 0 0 0 -2.1170 -3.4230 0.1838 C 0 0 0 0 0 0 -2.4537 -3.4270 -1.1831 C 0 0 0 0 0 0 -3.7972 -3.5239 -1.5912 C 0 0 0 0 0 0 -0.7375 -3.3345 0.5146 N 0 0 0 0 0 0 -0.1377 -3.0961 1.6953 C 0 0 0 0 0 0 -0.7319 -2.8958 2.7517 O 0 0 0 0 0 0 1.3941 -3.0675 1.6877 C 0 0 0 0 0 0 1.8906 -3.2580 0.3624 O 0 0 0 0 0 0 3.2140 -3.2651 0.1553 C 0 0 0 0 0 0 4.0546 -3.1166 1.0416 O 0 0 0 0 0 0 3.5292 -3.4735 -1.2653 C 0 0 0 0 0 0 4.8049 -3.5146 -1.6980 C 0 0 0 0 0 0 5.2518 -3.7163 -3.0877 C 0 0 0 0 0 0 4.3380 -3.9011 -4.1639 C 0 0 0 0 0 0 4.7978 -4.0919 -5.4873 C 0 0 0 0 0 0 6.1829 -4.0933 -5.7063 C 0 0 0 0 0 0 7.0761 -3.9152 -4.6723 C 0 0 0 0 0 0 6.6442 -3.7240 -3.3505 C 0 0 0 0 0 0 8.3440 -3.9593 -5.1542 O 0 0 0 0 0 0 8.2217 -4.1727 -6.5372 C 0 0 0 0 0 0 6.8596 -4.2549 -6.8710 O 0 0 0 0 0 0 -7.2875 -4.2371 -0.2867 C 0 0 0 0 0 0 -7.0218 -5.6167 0.3408 C 0 0 0 0 0 0 -7.8664 -3.2014 0.6926 C 0 0 0 0 0 0 -6.9031 -3.9910 -4.4048 H 0 0 0 0 0 0 -5.6406 -4.8598 -3.5395 H 0 0 0 0 0 0 -7.3299 -5.1428 -3.1464 H 0 0 0 0 0 0 -7.5514 -2.7773 -2.3212 H 0 0 0 0 0 0 -5.9097 -2.4415 -2.7312 H 0 0 0 0 0 0 -5.2402 -3.7043 1.4922 H 0 0 0 0 0 0 -2.9548 -3.5498 2.1954 H 0 0 0 0 0 0 -1.6859 -3.3532 -1.9385 H 0 0 0 0 0 0 -3.9945 -3.5286 -2.6508 H 0 0 0 0 0 0 -0.0841 -3.4300 -0.2478 H 0 0 0 0 0 0 1.7620 -3.8522 2.3515 H 0 0 0 0 0 0 1.7291 -2.1088 2.0880 H 0 0 0 0 0 0 2.6999 -3.5917 -1.9435 H 0 0 0 0 0 0 5.5955 -3.3895 -0.9695 H 0 0 0 0 0 0 3.2728 -3.9003 -3.9955 H 0 0 0 0 0 0 4.1091 -4.2327 -6.3069 H 0 0 0 0 0 0 7.3680 -3.5870 -2.5607 H 0 0 0 0 0 0 8.6817 -3.3443 -7.0773 H 0 0 0 0 0 0 8.7221 -5.1028 -6.8095 H 0 0 0 0 0 0 -8.0946 -4.4291 -0.9958 H 0 0 0 0 0 0 -6.2964 -5.5917 1.1509 H 0 0 0 0 0 0 -7.9414 -6.0341 0.7512 H 0 0 0 0 0 0 -6.6552 -6.3177 -0.4096 H 0 0 0 0 0 0 -8.1274 -2.2804 0.1710 H 0 0 0 0 0 0 -8.7787 -3.5789 1.1546 H 0 0 0 0 0 0 -7.1876 -2.9344 1.4985 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 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 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 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 15 1 0 0 0 15 16 2 0 0 0 15 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 24 2 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 46 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 47 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03436567 > -6.87124 > 7.01365e-05 > 1 > ZINC03436567-874 $$$$ ZINC03443410 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.7686 -11.1017 -2.0243 C 0 0 0 0 0 0 -1.1131 -9.9448 -1.2632 C 0 0 0 0 0 0 -0.5464 -8.8706 -2.2076 C 0 0 0 0 0 0 0.0373 -7.7488 -1.4932 N 0 0 0 0 0 0 -0.6871 -6.6212 -1.0819 C 0 0 0 0 0 0 -0.0887 -5.5650 -0.4223 C 0 0 0 0 0 0 1.3612 -5.6372 -0.1485 C 0 0 0 0 0 0 2.0468 -4.7955 0.4283 O 0 0 0 0 0 0 2.0054 -6.7910 -0.5641 N 0 0 0 0 0 0 2.9911 -6.8669 -0.3690 H 0 0 0 0 0 0 1.4169 -7.8557 -1.2087 C 0 0 0 0 0 0 2.1074 -8.8303 -1.4988 O 0 0 0 0 0 0 -0.8896 -4.3576 -0.0049 C 0 0 0 0 0 0 -2.1196 -4.3809 0.1310 O 0 0 0 0 0 0 -0.1733 -3.0221 0.2518 C 0 0 0 0 0 0 -1.3023 -1.5886 0.2733 S 0 0 0 0 0 0 -0.1219 -0.3157 0.5770 C 0 0 0 0 0 0 1.1947 -0.5147 0.6378 N 0 0 0 0 0 0 1.7385 0.7164 0.9140 N 0 0 0 0 0 0 0.7103 1.5680 0.9884 C 0 0 0 0 0 0 -0.4849 0.9672 0.7811 N 0 0 0 0 0 0 -1.8285 1.5337 0.8227 C 0 0 0 0 0 0 -2.4343 1.7318 -0.5761 C 0 0 0 0 0 0 0.9099 2.9822 1.2954 C 0 0 0 0 0 0 1.6430 3.3505 2.4420 C 0 0 0 0 0 0 1.8410 4.7090 2.7589 C 0 0 0 0 0 0 1.3083 5.7237 1.9252 C 0 0 0 0 0 0 0.5844 5.3479 0.7764 C 0 0 0 0 0 0 0.3875 3.9900 0.4588 C 0 0 0 0 0 0 1.4506 7.0737 2.1572 O 0 0 0 0 0 0 2.2005 7.4830 3.2916 C 0 0 0 0 0 0 -2.0463 -6.6448 -1.3866 N 0 0 0 0 0 0 -2.1571 -11.8510 -1.3339 H 0 0 0 0 0 0 -2.5992 -10.7526 -2.6383 H 0 0 0 0 0 0 -1.0513 -11.5967 -2.6800 H 0 0 0 0 0 0 -0.3123 -10.3389 -0.6355 H 0 0 0 0 0 0 -1.8423 -9.4996 -0.5855 H 0 0 0 0 0 0 -1.3090 -8.4637 -2.8710 H 0 0 0 0 0 0 0.2078 -9.2811 -2.8822 H 0 0 0 0 0 0 0.5787 -2.8620 -0.5211 H 0 0 0 0 0 0 0.3442 -3.0731 1.2101 H 0 0 0 0 0 0 -2.4626 0.8704 1.4124 H 0 0 0 0 0 0 -1.8030 2.4807 1.3618 H 0 0 0 0 0 0 -3.4254 2.1810 -0.5062 H 0 0 0 0 0 0 -1.8208 2.3827 -1.1978 H 0 0 0 0 0 0 -2.5446 0.7824 -1.1011 H 0 0 0 0 0 0 2.0579 2.5830 3.0801 H 0 0 0 0 0 0 2.4078 4.9451 3.6463 H 0 0 0 0 0 0 0.1814 6.1139 0.1298 H 0 0 0 0 0 0 -0.1567 3.7266 -0.4346 H 0 0 0 0 0 0 3.2304 7.1272 3.2384 H 0 0 0 0 0 0 2.2301 8.5719 3.3295 H 0 0 0 0 0 0 1.7440 7.1335 4.2186 H 0 0 0 0 0 0 -2.6394 -5.9378 -0.9540 H 0 0 0 0 0 0 -2.5097 -7.5150 -1.6021 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 3 38 1 0 0 0 3 39 1 0 0 0 4 11 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 13 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 13 14 2 0 0 0 13 15 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 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 24 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 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 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03443410 > 34.1581 > 5.50953e-05 > 1 > ZINC03443410-875 $$$$ ZINC03444109 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.1346 2.2815 -1.3088 C 0 0 0 0 0 0 2.4197 2.4002 0.0406 C 0 0 0 0 0 0 1.0713 2.8724 0.1177 C 0 0 0 0 0 0 0.4745 3.0473 1.3908 C 0 0 0 0 0 0 1.1788 2.7568 2.5693 C 0 0 0 0 0 0 2.4899 2.2652 2.4902 C 0 0 0 0 0 0 3.1156 2.0669 1.2417 C 0 0 0 0 0 0 4.4830 1.5102 1.2434 N 0 3 0 0 0 0 5.2921 2.0016 2.0235 O 0 0 0 0 0 0 4.7296 0.5661 0.5001 O 0 5 0 0 0 0 0.2395 3.1737 -1.0930 C 0 0 0 0 0 0 0.3719 2.6266 -2.1869 O 0 0 0 0 0 0 -0.6771 4.1273 -0.8564 O 0 0 0 0 0 0 -1.5635 4.5282 -1.8985 C 0 0 0 0 0 0 -2.4675 5.6628 -1.4083 C 0 0 0 0 0 0 -3.4394 5.9861 -2.0859 O 0 0 0 0 0 0 -2.1130 6.2505 -0.2501 N 0 0 0 0 0 0 -2.7197 7.3206 0.4670 C 0 0 0 0 0 0 -1.9616 7.9048 1.5025 C 0 0 0 0 0 0 -2.4871 8.9644 2.2805 C 0 0 0 0 0 0 -3.7930 9.4282 2.0116 C 0 0 0 0 0 0 -4.5722 8.8581 0.9795 C 0 0 0 0 0 0 -4.0285 7.7961 0.2163 C 0 0 0 0 0 0 -5.8367 9.3758 0.7809 O 0 0 0 0 0 0 -6.5911 8.9126 -0.3294 C 0 0 0 0 0 0 -4.2958 10.4638 2.7559 O 0 0 0 0 0 0 -5.1450 10.0374 3.8074 C 0 0 0 0 0 0 -1.8001 9.5769 3.3092 O 0 0 0 0 0 0 -0.4506 9.2044 3.5414 C 0 0 0 0 0 0 2.8814 1.3360 -1.7901 H 0 0 0 0 0 0 2.8662 3.0946 -1.9827 H 0 0 0 0 0 0 4.2187 2.3363 -1.2185 H 0 0 0 0 0 0 -0.5466 3.3907 1.4815 H 0 0 0 0 0 0 0.7081 2.8917 3.5330 H 0 0 0 0 0 0 3.0259 2.0224 3.3970 H 0 0 0 0 0 0 -1.0057 4.8782 -2.7691 H 0 0 0 0 0 0 -2.1846 3.6880 -2.2146 H 0 0 0 0 0 0 -1.2613 5.8750 0.1394 H 0 0 0 0 0 0 -0.9683 7.5294 1.6904 H 0 0 0 0 0 0 -4.6232 7.3416 -0.5578 H 0 0 0 0 0 0 -6.0598 9.0714 -1.2690 H 0 0 0 0 0 0 -6.8407 7.8557 -0.2283 H 0 0 0 0 0 0 -7.5275 9.4675 -0.3835 H 0 0 0 0 0 0 -6.0293 9.5245 3.4274 H 0 0 0 0 0 0 -4.6190 9.3681 4.4897 H 0 0 0 0 0 0 -5.4800 10.9029 4.3785 H 0 0 0 0 0 0 -0.3726 8.1606 3.8479 H 0 0 0 0 0 0 0.1677 9.3717 2.6584 H 0 0 0 0 0 0 -0.0442 9.8149 4.3477 H 0 0 0 0 0 0 1 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 11 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 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 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 28 1 0 0 0 21 22 2 0 0 0 21 26 1 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 41 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 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03444109 > 41.5241 > 8.41114e-05 > 1 > ZINC03444109-876 $$$$ ZINC03445855 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -0.8816 -1.3101 3.9571 C 0 0 0 0 0 0 -1.0322 -0.8715 2.4900 C 0 0 1 0 0 0 -1.9214 -0.2403 2.4285 H 0 0 0 0 0 0 0.1782 -0.0564 1.9840 C 0 0 0 0 0 0 1.1982 0.0223 2.6677 O 0 0 0 0 0 0 0.0353 0.5398 0.7901 N 0 0 0 0 0 0 0.9853 1.2675 0.0294 C 0 0 0 0 0 0 2.0625 1.9837 0.6019 C 0 0 0 0 0 0 2.9669 2.6988 -0.2144 C 0 0 0 0 0 0 2.7714 2.6917 -1.6140 C 0 0 0 0 0 0 1.6919 1.9929 -2.1876 C 0 0 0 0 0 0 0.7865 1.2780 -1.3678 C 0 0 0 0 0 0 -0.2979 0.5735 -1.8474 O 0 0 0 0 0 0 -0.4788 0.4805 -3.2517 C 0 0 0 0 0 0 4.0928 3.4453 0.3832 N 0 3 0 0 0 0 4.8791 4.0060 -0.3740 O 0 0 0 0 0 0 4.1877 3.4778 1.6055 O 0 5 0 0 0 0 -1.1938 -2.0556 1.7054 O 0 0 0 0 0 0 -1.8316 -2.0375 0.5091 C 0 0 0 0 0 0 -2.3201 -1.0038 0.0485 O 0 0 0 0 0 0 -1.8562 -3.3807 -0.1634 C 0 0 0 0 0 0 -1.4676 -4.5296 0.5694 C 0 0 0 0 0 0 -1.4754 -5.8196 -0.0098 C 0 0 0 0 0 0 -1.8806 -5.9728 -1.3504 C 0 0 0 0 0 0 -2.2685 -4.8318 -2.0917 C 0 0 0 0 0 0 -2.2645 -3.5349 -1.5174 C 0 0 0 0 0 0 -2.6249 -2.4143 -2.2411 O 0 0 0 0 0 0 -3.2468 -2.5756 -3.5077 C 0 0 0 0 0 0 -1.8679 -7.2546 -1.8631 O 0 0 0 0 0 0 -2.2747 -7.4580 -3.2074 C 0 0 0 0 0 0 -1.1065 -6.9647 0.6659 O 0 0 0 0 0 0 -0.6354 -6.8490 2.0000 C 0 0 0 0 0 0 -1.7662 -1.8473 4.2982 H 0 0 0 0 0 0 -0.0203 -1.9665 4.0875 H 0 0 0 0 0 0 -0.7427 -0.4490 4.6118 H 0 0 0 0 0 0 -0.8143 0.3047 0.2851 H 0 0 0 0 0 0 2.2059 1.9977 1.6723 H 0 0 0 0 0 0 3.4519 3.2329 -2.2559 H 0 0 0 0 0 0 1.5793 2.0234 -3.2604 H 0 0 0 0 0 0 -0.6547 1.4604 -3.6970 H 0 0 0 0 0 0 0.3790 0.0103 -3.7344 H 0 0 0 0 0 0 -1.3525 -0.1370 -3.4589 H 0 0 0 0 0 0 -1.1648 -4.4170 1.5977 H 0 0 0 0 0 0 -2.5649 -4.9555 -3.1184 H 0 0 0 0 0 0 -2.5509 -2.9804 -4.2434 H 0 0 0 0 0 0 -4.1268 -3.2173 -3.4451 H 0 0 0 0 0 0 -3.5762 -1.6019 -3.8698 H 0 0 0 0 0 0 -2.2111 -8.5201 -3.4437 H 0 0 0 0 0 0 -3.3088 -7.1479 -3.3628 H 0 0 0 0 0 0 -1.6260 -6.9266 -3.9050 H 0 0 0 0 0 0 -0.3597 -7.8367 2.3694 H 0 0 0 0 0 0 0.2520 -6.2171 2.0572 H 0 0 0 0 0 0 -1.4067 -6.4540 2.6623 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 18 1 0 0 0 4 5 2 0 0 0 4 6 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 15 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 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 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 43 1 0 0 0 23 24 1 0 0 0 23 31 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 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 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03445855 > 2_S_18_4_1_3 > 7.07106 > 6.76249e-05 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03445855-877 $$$$ ZINC03445858 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.7706 -1.5137 9.4136 C 0 0 0 0 0 0 -0.3834 -0.8675 9.2527 C 0 0 2 0 0 0 0.3609 -1.6342 9.4783 H 0 0 0 0 0 0 -0.1639 0.3207 10.2146 C 0 0 0 0 0 0 -1.1066 0.7699 10.8655 O 0 0 0 0 0 0 1.0864 0.8034 10.2863 N 0 0 0 0 0 0 1.5759 1.9292 10.9961 C 0 0 0 0 0 0 0.9908 2.4173 12.1879 C 0 0 0 0 0 0 1.5371 3.5379 12.8523 C 0 0 0 0 0 0 2.6843 4.1585 12.3081 C 0 0 0 0 0 0 3.2794 3.6672 11.1303 C 0 0 0 0 0 0 2.7309 2.5437 10.4670 C 0 0 0 0 0 0 3.2542 1.9966 9.3142 O 0 0 0 0 0 0 4.3580 2.6413 8.6981 C 0 0 0 0 0 0 0.9252 4.0487 14.0959 N 0 3 0 0 0 0 -0.0300 3.4416 14.5681 O 0 0 0 0 0 0 1.4077 5.0563 14.6040 O 0 5 0 0 0 0 -0.2705 -0.4326 7.8955 O 0 0 0 0 0 0 0.9340 -0.2921 7.2891 C 0 0 0 0 0 0 1.9890 -0.5508 7.8715 O 0 0 0 0 0 0 0.8254 0.2105 5.8775 C 0 0 0 0 0 0 -0.4452 0.2480 5.2513 C 0 0 0 0 0 0 -0.6072 0.7065 3.9235 C 0 0 0 0 0 0 0.5213 1.1377 3.1987 C 0 0 0 0 0 0 1.7943 1.1065 3.8154 C 0 0 0 0 0 0 1.9650 0.6468 5.1463 C 0 0 0 0 0 0 3.2027 0.6306 5.7606 O 0 0 0 0 0 0 4.3691 0.8432 4.9787 C 0 0 0 0 0 0 0.3034 1.5752 1.9075 O 0 0 0 0 0 0 1.4119 2.0127 1.1369 C 0 0 0 0 0 0 -1.8238 0.7592 3.2745 O 0 0 0 0 0 0 -2.9948 0.3900 3.9870 C 0 0 0 0 0 0 -2.5665 -0.8055 9.1795 H 0 0 0 0 0 0 -1.8819 -2.3725 8.7523 H 0 0 0 0 0 0 -1.9262 -1.8593 10.4362 H 0 0 0 0 0 0 1.7431 0.4120 9.6173 H 0 0 0 0 0 0 0.1203 1.9367 12.6096 H 0 0 0 0 0 0 3.1178 5.0168 12.8013 H 0 0 0 0 0 0 4.1587 4.1695 10.7575 H 0 0 0 0 0 0 5.2351 2.6371 9.3463 H 0 0 0 0 0 0 4.6203 2.1059 7.7858 H 0 0 0 0 0 0 4.1163 3.6680 8.4199 H 0 0 0 0 0 0 -1.3095 -0.0888 5.8002 H 0 0 0 0 0 0 2.6493 1.4489 3.2595 H 0 0 0 0 0 0 5.2495 0.6669 5.5965 H 0 0 0 0 0 0 4.4182 0.1549 4.1338 H 0 0 0 0 0 0 4.4232 1.8705 4.6168 H 0 0 0 0 0 0 2.1424 1.2145 0.9994 H 0 0 0 0 0 0 1.8975 2.8770 1.5919 H 0 0 0 0 0 0 1.0643 2.3137 0.1487 H 0 0 0 0 0 0 -2.9637 -0.6574 4.2896 H 0 0 0 0 0 0 -3.1426 1.0187 4.8662 H 0 0 0 0 0 0 -3.8629 0.5195 3.3409 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 18 1 0 0 0 4 5 2 0 0 0 4 6 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 15 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 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 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 43 1 0 0 0 23 24 1 0 0 0 23 31 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 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 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03445858 > 2_R_18_4_1_3 > 7.07106 > 9.76131e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03445858-878 $$$$ ZINC03445943 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -3.2592 3.6108 7.1853 C 0 0 0 0 0 0 -4.4652 3.7781 8.1124 C 0 0 0 0 0 0 -5.7823 3.7406 7.5768 C 0 0 0 0 0 0 -6.8943 3.8546 8.4446 C 0 0 0 0 0 0 -6.7091 3.9897 9.8295 C 0 0 0 0 0 0 -5.4098 4.0391 10.3589 C 0 0 0 0 0 0 -4.2812 3.9527 9.5159 C 0 0 0 0 0 0 -2.9453 4.0586 10.1340 N 0 3 0 0 0 0 -2.7574 3.4565 11.1858 O 0 0 0 0 0 0 -2.1054 4.7686 9.5904 O 0 5 0 0 0 0 -5.9353 3.6371 6.1658 N 0 0 0 0 0 0 -6.9933 3.2715 5.4185 C 0 0 0 0 0 0 -8.0836 2.9320 5.8707 O 0 0 0 0 0 0 -6.7765 3.2697 3.9022 C 0 0 0 0 0 0 -5.5090 3.8475 3.5997 O 0 0 0 0 0 0 -5.0672 3.8739 2.3308 C 0 0 0 0 0 0 -5.7136 3.4186 1.3881 O 0 0 0 0 0 0 -3.7160 4.5079 2.2264 C 0 0 0 0 0 0 -3.3424 5.4853 3.1797 C 0 0 0 0 0 0 -2.0784 6.1166 3.1339 C 0 0 0 0 0 0 -1.1665 5.7653 2.1176 C 0 0 0 0 0 0 -1.5361 4.7919 1.1582 C 0 0 0 0 0 0 -2.8034 4.1566 1.1972 C 0 0 0 0 0 0 -3.1719 3.1828 0.2896 O 0 0 0 0 0 0 -2.3477 2.9418 -0.8417 C 0 0 0 0 0 0 0.0542 6.4096 2.1270 O 0 0 0 0 0 0 0.9981 6.1016 1.1128 C 0 0 0 0 0 0 -1.6683 7.0717 4.0410 O 0 0 0 0 0 0 -2.5997 7.5503 4.9994 C 0 0 0 0 0 0 -2.8841 4.5848 6.8707 H 0 0 0 0 0 0 -2.4471 3.0806 7.6829 H 0 0 0 0 0 0 -3.4849 3.0242 6.2955 H 0 0 0 0 0 0 -7.9076 3.8477 8.0712 H 0 0 0 0 0 0 -7.5660 4.0684 10.4831 H 0 0 0 0 0 0 -5.2717 4.1590 11.4244 H 0 0 0 0 0 0 -5.1114 3.8235 5.6146 H 0 0 0 0 0 0 -7.5777 3.8356 3.4236 H 0 0 0 0 0 0 -6.8307 2.2406 3.5424 H 0 0 0 0 0 0 -4.0484 5.7587 3.9470 H 0 0 0 0 0 0 -0.8326 4.5232 0.3895 H 0 0 0 0 0 0 -2.8396 2.2208 -1.4946 H 0 0 0 0 0 0 -1.3860 2.5176 -0.5508 H 0 0 0 0 0 0 -2.1851 3.8518 -1.4209 H 0 0 0 0 0 0 0.6088 6.3350 0.1209 H 0 0 0 0 0 0 1.8946 6.7028 1.2636 H 0 0 0 0 0 0 1.2955 5.0528 1.1500 H 0 0 0 0 0 0 -2.1317 8.3366 5.5916 H 0 0 0 0 0 0 -3.4811 7.9793 4.5208 H 0 0 0 0 0 0 -2.9071 6.7617 5.6867 H 0 0 0 0 0 0 1 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 11 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 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 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 39 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 26 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 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03445943 > 24.0073 > 6.27148e-05 > 1 > ZINC03445943-879 $$$$ ZINC03446374 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -6.9442 5.2164 10.4350 C 0 0 0 0 0 0 -5.8588 4.4831 9.6615 C 0 0 0 0 0 0 -4.8042 3.8956 10.3935 C 0 0 0 0 0 0 -3.7508 3.2328 9.7384 C 0 0 0 0 0 0 -3.7338 3.1508 8.3286 C 0 0 0 0 0 0 -4.7966 3.7185 7.5998 C 0 0 0 0 0 0 -5.8641 4.3873 8.2407 C 0 0 0 0 0 0 -6.9312 4.9657 7.3959 N 0 3 0 0 0 0 -6.6084 5.3819 6.2867 O 0 0 0 0 0 0 -8.0836 4.9740 7.8140 O 0 5 0 0 0 0 -2.7112 2.5076 7.5817 N 0 0 0 0 0 0 -1.4611 2.1600 7.9371 C 0 0 0 0 0 0 -0.9973 2.2832 9.0677 O 0 0 0 0 0 0 -0.5891 1.5724 6.8241 C 0 0 0 0 0 0 -1.1685 1.8788 5.5580 O 0 0 0 0 0 0 -0.5444 1.5125 4.4247 C 0 0 0 0 0 0 0.5250 0.9037 4.4257 O 0 0 0 0 0 0 -1.3054 1.9284 3.2007 C 0 0 0 0 0 0 -2.2436 2.9859 3.2968 C 0 0 0 0 0 0 -2.9896 3.4197 2.1769 C 0 0 0 0 0 0 -2.7902 2.7945 0.9296 C 0 0 0 0 0 0 -1.8530 1.7391 0.8241 C 0 0 0 0 0 0 -1.1062 1.2943 1.9447 C 0 0 0 0 0 0 -0.2091 0.2469 1.8640 O 0 0 0 0 0 0 0.1165 -0.2946 0.5921 C 0 0 0 0 0 0 -3.5441 3.2611 -0.1284 O 0 0 0 0 0 0 -3.3574 2.6806 -1.4100 C 0 0 0 0 0 0 -3.9161 4.4413 2.2235 O 0 0 0 0 0 0 -4.2419 5.0166 3.4800 C 0 0 0 0 0 0 -7.8715 4.6423 10.4290 H 0 0 0 0 0 0 -6.6571 5.3738 11.4751 H 0 0 0 0 0 0 -7.1399 6.1965 9.9987 H 0 0 0 0 0 0 -4.7901 3.9543 11.4726 H 0 0 0 0 0 0 -2.9680 2.7960 10.3411 H 0 0 0 0 0 0 -4.8031 3.6502 6.5221 H 0 0 0 0 0 0 -2.8953 2.3550 6.6013 H 0 0 0 0 0 0 -0.5132 0.4925 6.9619 H 0 0 0 0 0 0 0.4156 1.9929 6.9005 H 0 0 0 0 0 0 -2.3768 3.4821 4.2439 H 0 0 0 0 0 0 -1.7146 1.2592 -0.1291 H 0 0 0 0 0 0 0.8994 -1.0432 0.7129 H 0 0 0 0 0 0 0.4967 0.4717 -0.0848 H 0 0 0 0 0 0 -0.7427 -0.7895 0.1378 H 0 0 0 0 0 0 -4.0135 3.1754 -2.1261 H 0 0 0 0 0 0 -2.3324 2.8080 -1.7607 H 0 0 0 0 0 0 -3.6128 1.6202 -1.4085 H 0 0 0 0 0 0 -5.0279 5.7592 3.3425 H 0 0 0 0 0 0 -4.6191 4.2664 4.1755 H 0 0 0 0 0 0 -3.3839 5.5248 3.9217 H 0 0 0 0 0 0 1 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 11 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 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 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 39 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 26 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 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03446374 > 24.5159 > 5.23859e-05 > 1 > ZINC03446374-880 $$$$ ZINC03448915 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.7864 1.3114 -11.7435 C 0 0 0 0 0 0 -2.9116 2.2505 -11.3061 C 0 0 0 0 0 0 -2.8764 2.3485 -9.8909 O 0 0 0 0 0 0 -3.8765 3.0457 -9.2426 C 0 0 0 0 0 0 -4.8192 3.8526 -9.9314 C 0 0 0 0 0 0 -5.8029 4.5734 -9.2291 C 0 0 0 0 0 0 -5.8618 4.5018 -7.8274 C 0 0 0 0 0 0 -4.9348 3.7063 -7.1307 C 0 0 0 0 0 0 -3.9403 2.9779 -7.8250 C 0 0 0 0 0 0 -2.9862 2.1222 -7.0394 C 0 0 0 0 0 0 -2.7505 0.9529 -7.3394 O 0 0 0 0 0 0 -2.4250 2.7335 -5.9924 N 0 0 0 0 0 0 -1.5576 2.1217 -4.9943 C 0 0 1 0 0 0 -1.6751 1.0366 -5.0414 H 0 0 0 0 0 0 -0.0629 2.4710 -5.2670 C 0 0 0 0 0 0 0.9017 1.8196 -4.2552 C 0 0 0 0 0 0 0.3851 2.1074 -6.6974 C 0 0 0 0 0 0 -2.0807 2.5826 -3.6242 C 0 0 0 0 0 0 -2.5905 3.7008 -3.5198 O 0 0 0 0 0 0 -1.9192 1.7167 -2.6118 N 0 0 0 0 0 0 -2.2839 1.8236 -1.3054 C 0 0 0 0 0 0 -1.8089 1.0240 -0.2724 C 0 0 0 0 0 0 -2.4371 1.3417 0.9760 C 0 0 0 0 0 0 -3.3210 2.3524 0.8927 C 0 0 0 0 0 0 -3.4791 2.9827 -0.7079 S 0 0 0 0 0 0 -4.0093 2.7025 2.1479 C 0 0 0 0 0 0 -3.5311 1.5783 3.1007 C 0 0 0 0 0 0 -2.3844 0.8179 2.3735 C 0 0 0 0 0 0 -0.7942 -0.0603 -0.4706 C 0 0 0 0 0 0 -0.6067 -0.6205 -1.5468 O 0 0 0 0 0 0 -0.0262 -0.3303 0.5770 N 0 0 0 0 0 0 -1.9141 0.3230 -11.3012 H 0 0 0 0 0 0 -1.7694 1.1968 -12.8271 H 0 0 0 0 0 0 -0.8157 1.6944 -11.4283 H 0 0 0 0 0 0 -3.8719 1.8534 -11.6391 H 0 0 0 0 0 0 -2.7673 3.2321 -11.7594 H 0 0 0 0 0 0 -4.8052 3.9431 -11.0062 H 0 0 0 0 0 0 -6.5129 5.1830 -9.7687 H 0 0 0 0 0 0 -6.6190 5.0515 -7.2867 H 0 0 0 0 0 0 -4.9987 3.6460 -6.0530 H 0 0 0 0 0 0 -2.7220 3.6737 -5.7747 H 0 0 0 0 0 0 0.0484 3.5520 -5.1630 H 0 0 0 0 0 0 0.8018 0.7333 -4.2524 H 0 0 0 0 0 0 1.9394 2.0533 -4.4953 H 0 0 0 0 0 0 0.7306 2.1750 -3.2390 H 0 0 0 0 0 0 -0.1581 2.6781 -7.4510 H 0 0 0 0 0 0 1.4439 2.3170 -6.8495 H 0 0 0 0 0 0 0.2212 1.0494 -6.9065 H 0 0 0 0 0 0 -1.4210 0.8644 -2.8405 H 0 0 0 0 0 0 -3.6902 3.6861 2.4945 H 0 0 0 0 0 0 -5.0931 2.7097 2.0261 H 0 0 0 0 0 0 -3.2343 1.9555 4.0798 H 0 0 0 0 0 0 -4.3595 0.8871 3.2627 H 0 0 0 0 0 0 -2.5339 -0.2619 2.4126 H 0 0 0 0 0 0 -1.4254 1.0470 2.8384 H 0 0 0 0 0 0 0.6920 -1.0283 0.4726 H 0 0 0 0 0 0 -0.1511 0.1885 1.4292 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 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 18 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 15 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 25 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 29 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 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03448915 > 13_S_12_18_15_14 > 3.10653 > 0.000116168 > 1 > 13_S_12_18_15_14 > 13_S_12_18_15_14 > ZINC03448915-881 $$$$ ZINC03449235 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.2289 -3.2888 -2.0547 C 0 0 0 0 0 0 -0.3292 -3.0201 -0.5476 C 0 0 0 0 0 0 0.8850 -2.3948 -0.0201 N 0 0 0 0 0 0 1.8391 -3.3712 0.5095 C 0 0 0 0 0 0 1.6607 -3.5891 2.0176 C 0 0 0 0 0 0 1.1078 -1.0486 -0.0248 C 0 0 0 0 0 0 2.2222 -0.4854 0.6435 C 0 0 0 0 0 0 2.4547 0.9030 0.6405 C 0 0 0 0 0 0 1.5776 1.7743 -0.0434 C 0 0 0 0 0 0 0.4591 1.2274 -0.7016 C 0 0 0 0 0 0 0.2305 -0.1616 -0.6951 C 0 0 0 0 0 0 1.7315 3.1871 -0.0764 N 0 0 0 0 0 0 2.8287 3.9280 0.1538 C 0 0 0 0 0 0 3.9384 3.4662 0.4199 O 0 0 0 0 0 0 2.6322 5.4434 0.0440 C 0 0 0 0 0 0 3.8928 6.1528 0.2643 N 0 0 0 0 0 0 4.7063 6.5525 -0.7132 C 0 0 0 0 0 0 4.5533 6.3685 -1.9208 O 0 0 0 0 0 0 5.8657 7.3357 -0.1009 C 0 0 0 0 0 0 5.9141 8.7814 -0.6626 C 0 0 0 0 0 0 6.7672 9.7651 0.1649 C 0 0 0 0 0 0 8.2714 9.7815 -0.1633 C 0 0 0 0 0 0 8.9291 8.4273 -0.4843 C 0 0 0 0 0 0 8.4309 7.2319 0.3444 C 0 0 0 0 0 0 7.1902 6.5585 -0.2722 C 0 0 0 0 0 0 5.4211 7.3099 1.2819 N 0 0 0 0 0 0 4.2809 6.6380 1.4486 C 0 0 0 0 0 0 3.6870 6.5184 2.5162 O 0 0 0 0 0 0 -1.1427 -3.7525 -2.4261 H 0 0 0 0 0 0 -0.0695 -2.3707 -2.6195 H 0 0 0 0 0 0 0.5983 -3.9623 -2.2793 H 0 0 0 0 0 0 -0.5147 -3.9614 -0.0276 H 0 0 0 0 0 0 -1.2006 -2.4038 -0.3244 H 0 0 0 0 0 0 1.7169 -4.3245 -0.0072 H 0 0 0 0 0 0 2.8609 -3.0634 0.2847 H 0 0 0 0 0 0 0.6631 -3.9648 2.2454 H 0 0 0 0 0 0 2.3814 -4.3168 2.3904 H 0 0 0 0 0 0 1.8022 -2.6657 2.5788 H 0 0 0 0 0 0 2.9223 -1.1012 1.1845 H 0 0 0 0 0 0 3.3120 1.2749 1.1806 H 0 0 0 0 0 0 -0.2346 1.8651 -1.2287 H 0 0 0 0 0 0 -0.6333 -0.5259 -1.2271 H 0 0 0 0 0 0 0.9148 3.7049 -0.3561 H 0 0 0 0 0 0 2.2278 5.6829 -0.9407 H 0 0 0 0 0 0 1.8853 5.7598 0.7740 H 0 0 0 0 0 0 6.2532 8.7714 -1.7000 H 0 0 0 0 0 0 4.8968 9.1760 -0.7014 H 0 0 0 0 0 0 6.6313 9.5870 1.2310 H 0 0 0 0 0 0 6.3859 10.7744 0.0045 H 0 0 0 0 0 0 8.7953 10.2421 0.6755 H 0 0 0 0 0 0 8.4443 10.4480 -1.0097 H 0 0 0 0 0 0 10.0047 8.5357 -0.3374 H 0 0 0 0 0 0 8.8114 8.2072 -1.5464 H 0 0 0 0 0 0 8.2612 7.5135 1.3841 H 0 0 0 0 0 0 9.2277 6.4873 0.3679 H 0 0 0 0 0 0 7.0797 5.5666 0.1715 H 0 0 0 0 0 0 7.3695 6.3709 -1.3327 H 0 0 0 0 0 0 5.9130 7.7577 2.0369 H 0 0 0 0 0 0 1 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 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 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 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 16 1 0 0 0 15 44 1 0 0 0 15 45 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 25 1 0 0 0 19 20 1 0 0 0 19 26 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 56 1 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 M END > ZINC03449235 > -30.2824 > 7.00026e-05 > 1 > ZINC03449235-882 $$$$ ZINC03450736 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.4035 5.1342 3.9242 C 0 0 0 0 0 0 0.9457 3.7600 4.3204 C 0 0 0 0 0 0 0.5472 2.8237 3.3313 O 0 0 0 0 0 0 0.9220 1.5036 3.4764 C 0 0 0 0 0 0 1.6920 1.0213 4.5628 C 0 0 0 0 0 0 2.0392 -0.3393 4.6482 C 0 0 0 0 0 0 1.6238 -1.2484 3.6483 C 0 0 0 0 0 0 0.8557 -0.7655 2.5665 C 0 0 0 0 0 0 0.5010 0.6034 2.4715 C 0 0 0 0 0 0 -0.2465 1.1288 1.4374 O 0 0 0 0 0 0 -0.6938 0.2610 0.4071 C 0 0 0 0 0 0 -1.4928 1.0878 -0.6016 C 0 0 0 0 0 0 1.9710 -2.6973 3.7017 C 0 0 0 0 0 0 1.6148 -3.5182 2.8568 O 0 0 0 0 0 0 2.7185 -3.0145 4.7709 O 0 0 0 0 0 0 3.1325 -4.3655 4.9677 C 0 0 0 0 0 0 3.9799 -4.4767 6.2372 C 0 0 0 0 0 0 4.3661 -5.5890 6.5931 O 0 0 0 0 0 0 4.2343 -3.3150 6.8654 N 0 0 0 0 0 0 4.9254 -2.9864 7.9935 C 0 0 0 0 0 0 5.5416 -3.9135 8.7128 N 0 0 0 0 0 0 6.2033 -3.5140 9.8119 C 0 0 0 0 0 0 6.2420 -2.1696 10.1836 C 0 0 0 0 0 0 5.5623 -1.2736 9.3588 C 0 0 0 0 0 0 4.9013 -1.6871 8.2586 N 0 0 0 0 0 0 5.5649 0.0677 9.6744 O 0 0 0 0 0 0 4.8651 0.9567 8.8119 C 0 0 0 0 0 0 6.8541 -4.4523 10.5826 O 0 0 0 0 0 0 6.7852 -5.8117 10.1644 C 0 0 0 0 0 0 0.7943 5.4411 2.9538 H 0 0 0 0 0 0 -0.6844 5.1177 3.8557 H 0 0 0 0 0 0 0.6837 5.8922 4.6554 H 0 0 0 0 0 0 0.5481 3.4765 5.2961 H 0 0 0 0 0 0 2.0337 3.8014 4.3899 H 0 0 0 0 0 0 2.0302 1.6788 5.3483 H 0 0 0 0 0 0 2.6262 -0.6667 5.4932 H 0 0 0 0 0 0 0.5441 -1.4692 1.8095 H 0 0 0 0 0 0 -1.3273 -0.5260 0.8193 H 0 0 0 0 0 0 0.1555 -0.2066 -0.0934 H 0 0 0 0 0 0 -0.8761 1.8766 -1.0327 H 0 0 0 0 0 0 -1.8598 0.4637 -1.4162 H 0 0 0 0 0 0 -2.3522 1.5587 -0.1241 H 0 0 0 0 0 0 2.2653 -5.0217 5.0629 H 0 0 0 0 0 0 3.7237 -4.7142 4.1189 H 0 0 0 0 0 0 3.8218 -2.5199 6.4093 H 0 0 0 0 0 0 6.7716 -1.8421 11.0646 H 0 0 0 0 0 0 3.8026 0.7132 8.7681 H 0 0 0 0 0 0 4.9577 1.9750 9.1883 H 0 0 0 0 0 0 5.2769 0.9363 7.8019 H 0 0 0 0 0 0 7.3402 -6.4363 10.8636 H 0 0 0 0 0 0 5.7546 -6.1695 10.1436 H 0 0 0 0 0 0 7.2257 -5.9462 9.1753 H 0 0 0 0 0 0 1 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 13 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 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 12 42 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 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 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 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03450736 > -134.664 > 0.000116788 > 1 > ZINC03450736-883 $$$$ ZINC03451648 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.8980 7.5460 -3.5462 C 0 0 0 0 0 0 2.1826 7.4250 -2.1897 C 0 0 1 0 0 0 1.2460 7.9821 -2.2631 H 0 0 0 0 0 0 1.8541 5.9612 -1.8214 C 0 0 0 0 0 0 2.4370 5.0386 -2.3888 O 0 0 0 0 0 0 0.9240 5.7889 -0.8660 N 0 0 0 0 0 0 0.4240 4.5866 -0.2985 C 0 0 0 0 0 0 0.4607 3.3363 -0.9594 C 0 0 0 0 0 0 -0.0711 2.1914 -0.3376 C 0 0 0 0 0 0 -0.6492 2.2859 0.9425 C 0 0 0 0 0 0 -0.7061 3.5288 1.6135 C 0 0 0 0 0 0 -0.1695 4.6730 0.9783 C 0 0 0 0 0 0 -1.3158 3.6331 2.9543 N 0 3 0 0 0 0 -1.7698 2.6146 3.4656 O 0 0 0 0 0 0 -1.3417 4.7349 3.4940 O 0 5 0 0 0 0 3.0316 8.0121 -1.2014 O 0 0 0 0 0 0 2.5489 8.4484 -0.0163 C 0 0 0 0 0 0 1.3573 8.3736 0.2950 O 0 0 0 0 0 0 3.5997 9.0146 0.8738 C 0 0 0 0 0 0 4.9599 9.0535 0.4883 C 0 0 0 0 0 0 5.9419 9.5957 1.3518 C 0 0 0 0 0 0 5.5453 10.0982 2.6107 C 0 0 0 0 0 0 4.1920 10.0699 3.0151 C 0 0 0 0 0 0 3.2263 9.5230 2.1369 C 0 0 0 0 0 0 3.8934 10.5811 4.2617 O 0 0 0 0 0 0 2.5375 10.5953 4.6816 C 0 0 0 0 0 0 6.4897 10.6373 3.4451 O 0 0 0 0 0 0 7.0186 9.6977 4.3642 C 0 0 0 0 0 0 7.2853 9.6604 1.0427 O 0 0 0 0 0 0 7.7142 9.1864 -0.2245 C 0 0 0 0 0 0 2.3063 7.0961 -4.3441 H 0 0 0 0 0 0 3.0690 8.5901 -3.8074 H 0 0 0 0 0 0 3.8661 7.0436 -3.5296 H 0 0 0 0 0 0 0.6270 6.6498 -0.4208 H 0 0 0 0 0 0 0.8877 3.2326 -1.9465 H 0 0 0 0 0 0 -0.0355 1.2387 -0.8464 H 0 0 0 0 0 0 -1.0533 1.3987 1.4097 H 0 0 0 0 0 0 -0.2098 5.6257 1.4873 H 0 0 0 0 0 0 5.2437 8.6618 -0.4759 H 0 0 0 0 0 0 2.1847 9.4861 2.4181 H 0 0 0 0 0 0 2.1305 9.5856 4.7498 H 0 0 0 0 0 0 2.4741 11.0430 5.6733 H 0 0 0 0 0 0 1.9182 11.1922 4.0109 H 0 0 0 0 0 0 6.2412 9.3004 5.0182 H 0 0 0 0 0 0 7.4986 8.8664 3.8459 H 0 0 0 0 0 0 7.7685 10.1814 4.9897 H 0 0 0 0 0 0 7.5065 8.1222 -0.3436 H 0 0 0 0 0 0 7.2453 9.7417 -1.0380 H 0 0 0 0 0 0 8.7921 9.3227 -0.3120 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 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 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 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 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 29 1 0 0 0 22 23 2 0 0 0 22 27 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 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 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03451648 > 2_S_16_4_1_3 > 7.77874 > 0.000100107 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03451648-884 $$$$ ZINC03451651 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.2303 7.5605 3.9115 C 0 0 0 0 0 0 1.1082 7.4313 2.3835 C 0 0 2 0 0 0 0.2211 7.9904 2.0779 H 0 0 0 0 0 0 0.9451 5.9654 1.9236 C 0 0 0 0 0 0 1.2457 5.0459 2.6831 O 0 0 0 0 0 0 0.4731 5.7886 0.6771 N 0 0 0 0 0 0 0.2333 4.5841 -0.0368 C 0 0 0 0 0 0 0.0064 3.3357 0.5890 C 0 0 0 0 0 0 -0.2408 2.1891 -0.1884 C 0 0 0 0 0 0 -0.2714 2.2797 -1.5929 C 0 0 0 0 0 0 -0.0594 3.5207 -2.2359 C 0 0 0 0 0 0 0.1876 4.6666 -1.4443 C 0 0 0 0 0 0 -0.0962 3.6214 -3.7086 N 0 3 0 0 0 0 -0.3126 2.6009 -4.3542 O 0 0 0 0 0 0 0.0883 4.7224 -4.2181 O 0 5 0 0 0 0 2.2812 8.0101 1.8076 O 0 0 0 0 0 0 2.3073 8.4405 0.5263 C 0 0 0 0 0 0 1.3342 8.3687 -0.2289 O 0 0 0 0 0 0 3.6268 8.9978 0.1202 C 0 0 0 0 0 0 4.7237 9.0392 1.0120 C 0 0 0 0 0 0 5.9697 9.5719 0.6028 C 0 0 0 0 0 0 6.1046 10.0677 -0.7127 C 0 0 0 0 0 0 5.0234 10.0309 -1.6213 C 0 0 0 0 0 0 3.7861 9.4945 -1.1919 C 0 0 0 0 0 0 5.2434 10.5323 -2.8880 O 0 0 0 0 0 0 4.2029 10.4283 -3.8480 C 0 0 0 0 0 0 7.3130 10.5726 -1.1169 O 0 0 0 0 0 0 7.4062 11.9782 -0.9655 C 0 0 0 0 0 0 7.0781 9.6481 1.4213 O 0 0 0 0 0 0 7.0066 9.0697 2.7155 C 0 0 0 0 0 0 2.1238 7.0559 4.2815 H 0 0 0 0 0 0 1.2889 8.6060 4.2131 H 0 0 0 0 0 0 0.3694 7.1173 4.4134 H 0 0 0 0 0 0 0.3829 6.6471 0.1459 H 0 0 0 0 0 0 0.0124 3.2344 1.6646 H 0 0 0 0 0 0 -0.4085 1.2379 0.2962 H 0 0 0 0 0 0 -0.4615 1.3913 -2.1786 H 0 0 0 0 0 0 0.3515 5.6176 -1.9312 H 0 0 0 0 0 0 4.6007 8.6586 2.0139 H 0 0 0 0 0 0 2.9405 9.4563 -1.8619 H 0 0 0 0 0 0 4.5520 10.8282 -4.7998 H 0 0 0 0 0 0 3.9142 9.3894 -4.0136 H 0 0 0 0 0 0 3.3268 11.0057 -3.5501 H 0 0 0 0 0 0 6.6595 12.4943 -1.5705 H 0 0 0 0 0 0 7.2754 12.2713 0.0771 H 0 0 0 0 0 0 8.3909 12.3154 -1.2883 H 0 0 0 0 0 0 6.2670 9.5753 3.3376 H 0 0 0 0 0 0 6.7729 8.0053 2.6653 H 0 0 0 0 0 0 7.9740 9.1709 3.2072 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 16 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 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 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 29 1 0 0 0 22 23 2 0 0 0 22 27 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 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 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03451651 > 2_R_16_4_1_3 > 7.84788 > 7.13031e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03451651-885 $$$$ ZINC03451741 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -0.6210 2.8607 2.1314 C 0 0 0 0 0 0 0.1237 2.0354 1.0802 C 0 0 0 0 0 0 0.3601 2.5794 -0.2125 C 0 0 0 0 0 0 1.0234 1.7997 -1.1895 C 0 0 0 0 0 0 1.4318 0.4882 -0.9009 C 0 0 0 0 0 0 1.2046 -0.0489 0.3761 C 0 0 0 0 0 0 0.5699 0.7140 1.3797 C 0 0 0 0 0 0 0.4015 0.1016 2.7121 N 0 3 0 0 0 0 0.0467 -1.0715 2.7558 O 0 0 0 0 0 0 0.6545 0.7787 3.7031 O 0 5 0 0 0 0 -0.0391 3.9213 -0.4698 N 0 0 0 0 0 0 -0.3111 4.5363 -1.6353 C 0 0 0 0 0 0 -0.2232 4.0111 -2.7423 O 0 0 0 0 0 0 -0.7633 5.9917 -1.5243 C 0 0 0 0 0 0 -1.5947 6.1281 -0.3769 O 0 0 0 0 0 0 -1.9833 7.3467 0.0261 C 0 0 0 0 0 0 -1.6197 8.3893 -0.5168 O 0 0 0 0 0 0 -2.8718 7.3010 1.2200 C 0 0 0 0 0 0 -3.4323 6.0880 1.6846 C 0 0 0 0 0 0 -4.2691 6.0685 2.8258 C 0 0 0 0 0 0 -4.5370 7.2799 3.5006 C 0 0 0 0 0 0 -3.9910 8.5031 3.0504 C 0 0 0 0 0 0 -3.1627 8.5016 1.9028 C 0 0 0 0 0 0 -4.3050 9.6394 3.7676 O 0 0 0 0 0 0 -3.7479 10.8777 3.3537 C 0 0 0 0 0 0 -5.3297 7.2588 4.6186 O 0 0 0 0 0 0 -6.6851 7.5702 4.3467 C 0 0 0 0 0 0 -4.8545 4.9249 3.3294 O 0 0 0 0 0 0 -4.6979 3.7080 2.6163 C 0 0 0 0 0 0 0.0890 3.3824 2.7740 H 0 0 0 0 0 0 -1.2951 3.5964 1.6958 H 0 0 0 0 0 0 -1.2467 2.2284 2.7616 H 0 0 0 0 0 0 1.2373 2.1896 -2.1738 H 0 0 0 0 0 0 1.9302 -0.1006 -1.6577 H 0 0 0 0 0 0 1.5330 -1.0546 0.5982 H 0 0 0 0 0 0 -0.2360 4.4857 0.3418 H 0 0 0 0 0 0 0.1225 6.6256 -1.4517 H 0 0 0 0 0 0 -1.3101 6.2799 -2.4240 H 0 0 0 0 0 0 -3.2222 5.1739 1.1527 H 0 0 0 0 0 0 -2.7307 9.4191 1.5317 H 0 0 0 0 0 0 -2.6578 10.8563 3.3877 H 0 0 0 0 0 0 -4.0748 11.1460 2.3482 H 0 0 0 0 0 0 -4.0824 11.6650 4.0291 H 0 0 0 0 0 0 -6.7911 8.5789 3.9454 H 0 0 0 0 0 0 -7.1156 6.8639 3.6354 H 0 0 0 0 0 0 -7.2641 7.5137 5.2681 H 0 0 0 0 0 0 -5.2657 2.9239 3.1171 H 0 0 0 0 0 0 -5.0776 3.7893 1.5968 H 0 0 0 0 0 0 -3.6547 3.3928 2.5919 H 0 0 0 0 0 0 1 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 11 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 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 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 39 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 26 1 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 41 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 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03451741 > 17.4532 > 0.000127979 > 1 > ZINC03451741-886 $$$$ ZINC03451887 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.0469 13.8446 1.2358 C 0 0 0 0 0 0 0.7719 12.8349 0.5488 O 0 0 0 0 0 0 0.2087 12.2690 -0.5761 C 0 0 0 0 0 0 -1.1623 12.4225 -0.9074 C 0 0 0 0 0 0 -1.7047 11.7906 -2.0419 C 0 0 0 0 0 0 -0.8890 10.9925 -2.8616 C 0 0 0 0 0 0 0.4718 10.8308 -2.5452 C 0 0 0 0 0 0 1.0286 11.4648 -1.4103 C 0 0 0 0 0 0 2.4909 11.2795 -1.1190 C 0 0 0 0 0 0 3.2533 12.2417 -1.0563 O 0 0 0 0 0 0 2.8182 9.9916 -0.9494 N 0 0 0 0 0 0 4.0099 9.4362 -0.6772 C 0 0 0 0 0 0 5.0836 10.0286 -0.6150 O 0 0 0 0 0 0 3.9883 7.9249 -0.4432 C 0 0 0 0 0 0 2.6462 7.4973 -0.2206 O 0 0 0 0 0 0 2.3788 6.1997 -0.0100 C 0 0 0 0 0 0 3.2386 5.3202 -0.0281 O 0 0 0 0 0 0 0.9302 5.9447 0.2266 C 0 0 0 0 0 0 -0.0037 7.0020 0.3374 C 0 0 0 0 0 0 -1.3765 6.7374 0.5539 C 0 0 0 0 0 0 -1.8062 5.3970 0.6677 C 0 0 0 0 0 0 -0.8906 4.3254 0.5624 C 0 0 0 0 0 0 0.4783 4.6126 0.3440 C 0 0 0 0 0 0 -1.3957 3.0467 0.6806 O 0 0 0 0 0 0 -0.5038 1.9503 0.5471 C 0 0 0 0 0 0 -3.1381 5.1393 0.8630 O 0 0 0 0 0 0 -3.4714 4.9292 2.2243 C 0 0 0 0 0 0 -2.3365 7.7217 0.6734 O 0 0 0 0 0 0 -1.9553 9.0730 0.4623 C 0 0 0 0 0 0 -0.2555 14.6490 0.5637 H 0 0 0 0 0 0 -0.8338 13.4348 1.7313 H 0 0 0 0 0 0 0.6833 14.2813 2.0054 H 0 0 0 0 0 0 -1.8261 13.0181 -0.2995 H 0 0 0 0 0 0 -2.7503 11.9197 -2.2829 H 0 0 0 0 0 0 -1.3055 10.5134 -3.7368 H 0 0 0 0 0 0 1.0961 10.2351 -3.1962 H 0 0 0 0 0 0 2.0497 9.3464 -0.9824 H 0 0 0 0 0 0 4.6141 7.6886 0.4198 H 0 0 0 0 0 0 4.4195 7.4249 -1.3124 H 0 0 0 0 0 0 0.3390 8.0210 0.2645 H 0 0 0 0 0 0 1.2033 3.8167 0.2597 H 0 0 0 0 0 0 -1.0616 1.0197 0.6512 H 0 0 0 0 0 0 0.2628 1.9628 1.3230 H 0 0 0 0 0 0 -0.0274 1.9402 -0.4342 H 0 0 0 0 0 0 -4.5436 4.7563 2.3146 H 0 0 0 0 0 0 -2.9560 4.0593 2.6333 H 0 0 0 0 0 0 -3.2196 5.8012 2.8295 H 0 0 0 0 0 0 -1.5215 9.2130 -0.5282 H 0 0 0 0 0 0 -2.8365 9.7110 0.5272 H 0 0 0 0 0 0 -1.2470 9.4126 1.2190 H 0 0 0 0 0 0 1 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 2 0 0 0 9 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 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 28 1 0 0 0 21 22 2 0 0 0 21 26 1 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 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 M END > ZINC03451887 > -4.46886 > 0.000106988 > 1 > ZINC03451887-887 $$$$ ZINC03453029 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.4901 14.9512 0.5398 C 0 0 0 0 0 0 0.3338 13.5987 -0.1390 C 0 0 0 0 0 0 -0.3084 13.5589 -1.3957 C 0 0 0 0 0 0 -0.5160 12.3392 -2.0646 C 0 0 0 0 0 0 -0.0837 11.1288 -1.4793 C 0 0 0 0 0 0 0.5700 11.1705 -0.2326 C 0 0 0 0 0 0 0.7918 12.3868 0.4526 C 0 0 0 0 0 0 1.4845 12.3336 1.7590 N 0 3 0 0 0 0 1.3307 11.3220 2.4379 O 0 0 0 0 0 0 2.2054 13.2677 2.0913 O 0 5 0 0 0 0 -0.2548 9.8473 -2.0679 N 0 0 0 0 0 0 -0.9640 9.4574 -3.1425 C 0 0 0 0 0 0 -1.5796 10.2145 -3.8878 O 0 0 0 0 0 0 -0.9690 7.9518 -3.4252 C 0 0 0 0 0 0 -0.4902 7.2527 -2.2781 O 0 0 0 0 0 0 -0.4082 5.9146 -2.2911 C 0 0 0 0 0 0 -0.7088 5.2267 -3.2659 O 0 0 0 0 0 0 0.0968 5.3572 -1.0041 C 0 0 0 0 0 0 0.3906 6.1858 0.1053 C 0 0 0 0 0 0 0.8728 5.6333 1.3157 C 0 0 0 0 0 0 1.0567 4.2360 1.4051 C 0 0 0 0 0 0 0.7629 3.3891 0.3127 C 0 0 0 0 0 0 0.2851 3.9629 -0.8898 C 0 0 0 0 0 0 0.9673 2.0356 0.4877 O 0 0 0 0 0 0 0.6134 1.1551 -0.5680 C 0 0 0 0 0 0 1.5083 3.6963 2.5813 O 0 0 0 0 0 0 2.9103 3.4925 2.5983 C 0 0 0 0 0 0 1.1870 6.3831 2.4312 O 0 0 0 0 0 0 0.9964 7.7897 2.3880 C 0 0 0 0 0 0 1.5316 15.2736 0.5141 H 0 0 0 0 0 0 -0.1075 15.7181 0.0461 H 0 0 0 0 0 0 0.1662 14.9054 1.5802 H 0 0 0 0 0 0 -0.6566 14.4711 -1.8592 H 0 0 0 0 0 0 -1.0118 12.3633 -3.0236 H 0 0 0 0 0 0 0.9146 10.2529 0.2208 H 0 0 0 0 0 0 0.1673 9.0707 -1.5823 H 0 0 0 0 0 0 -0.3371 7.7516 -4.2923 H 0 0 0 0 0 0 -1.9853 7.6372 -3.6697 H 0 0 0 0 0 0 0.2401 7.2495 0.0250 H 0 0 0 0 0 0 0.0549 3.3433 -1.7437 H 0 0 0 0 0 0 0.8028 0.1279 -0.2569 H 0 0 0 0 0 0 1.2102 1.3436 -1.4613 H 0 0 0 0 0 0 -0.4461 1.2338 -0.8157 H 0 0 0 0 0 0 3.2074 3.0816 3.5629 H 0 0 0 0 0 0 3.2212 2.7898 1.8242 H 0 0 0 0 0 0 3.4460 4.4319 2.4539 H 0 0 0 0 0 0 1.2749 8.2204 3.3498 H 0 0 0 0 0 0 1.6257 8.2534 1.6276 H 0 0 0 0 0 0 -0.0473 8.0476 2.2034 H 0 0 0 0 0 0 1 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 11 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 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 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 39 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 26 1 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 41 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 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03453029 > 17.6938 > 7.65918e-05 > 1 > ZINC03453029-888 $$$$ ZINC03453070 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.8581 9.4019 -1.4692 C 0 0 0 0 0 0 0.8535 8.3081 -0.3880 C 0 0 1 0 0 0 -0.0681 8.4192 0.1876 H 0 0 0 0 0 0 0.8882 6.8826 -0.9819 C 0 0 0 0 0 0 1.2187 6.7101 -2.1543 O 0 0 0 0 0 0 0.5495 5.8893 -0.1417 N 0 0 0 0 0 0 0.4886 4.4892 -0.3735 C 0 0 0 0 0 0 0.3250 3.9163 -1.6567 C 0 0 0 0 0 0 0.2556 2.5187 -1.8042 C 0 0 0 0 0 0 0.3413 1.6832 -0.6744 C 0 0 0 0 0 0 0.4927 2.2375 0.6173 C 0 0 0 0 0 0 0.5599 3.6438 0.7535 C 0 0 0 0 0 0 0.5792 1.3646 1.8052 N 0 3 0 0 0 0 0.5086 0.1511 1.6392 O 0 0 0 0 0 0 0.7177 1.8939 2.9035 O 0 5 0 0 0 0 1.9874 8.5337 0.4512 O 0 0 0 0 0 0 2.0386 8.0615 1.7130 C 0 0 0 0 0 0 1.1828 7.3504 2.2427 O 0 0 0 0 0 0 3.3050 8.4834 2.4558 C 0 0 0 0 0 0 3.3682 9.9857 2.6773 C 0 0 0 0 0 0 3.9289 10.8223 1.6913 C 0 0 0 0 0 0 3.9817 12.2241 1.8819 C 0 0 0 0 0 0 3.4749 12.7698 3.0836 C 0 0 0 0 0 0 2.9128 11.9435 4.0830 C 0 0 0 0 0 0 2.8653 10.5444 3.8693 C 0 0 0 0 0 0 2.4430 12.5620 5.2236 O 0 0 0 0 0 0 1.8210 11.7636 6.2185 C 0 0 0 0 0 0 3.5085 14.1263 3.2772 O 0 0 0 0 0 0 4.7262 14.5747 3.8457 C 0 0 0 0 0 0 4.5067 13.1036 0.9571 O 0 0 0 0 0 0 4.9266 12.5920 -0.2985 C 0 0 0 0 0 0 0.7831 10.3932 -1.0224 H 0 0 0 0 0 0 1.7746 9.3711 -2.0597 H 0 0 0 0 0 0 0.0186 9.2809 -2.1545 H 0 0 0 0 0 0 0.4237 6.1917 0.8183 H 0 0 0 0 0 0 0.2447 4.5303 -2.5421 H 0 0 0 0 0 0 0.1347 2.0880 -2.7879 H 0 0 0 0 0 0 0.2876 0.6111 -0.8013 H 0 0 0 0 0 0 0.6751 4.0732 1.7388 H 0 0 0 0 0 0 3.3449 7.9680 3.4156 H 0 0 0 0 0 0 4.1753 8.1597 1.8850 H 0 0 0 0 0 0 4.3050 10.3672 0.7879 H 0 0 0 0 0 0 2.4425 9.8811 4.6081 H 0 0 0 0 0 0 0.9464 11.2442 5.8243 H 0 0 0 0 0 0 2.5170 11.0363 6.6383 H 0 0 0 0 0 0 1.4836 12.4043 7.0331 H 0 0 0 0 0 0 5.5742 14.3501 3.1973 H 0 0 0 0 0 0 4.6877 15.6547 3.9860 H 0 0 0 0 0 0 4.8991 14.1150 4.8198 H 0 0 0 0 0 0 5.7614 11.8990 -0.1871 H 0 0 0 0 0 0 4.1085 12.0941 -0.8210 H 0 0 0 0 0 0 5.2649 13.4161 -0.9265 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 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 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 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 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 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 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03453070 > 2_S_16_4_1_3 > 19.8234 > 0.000104275 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC03453070-889 $$$$ ZINC03453074 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.4222 -1.2044 -0.9323 C 0 0 0 0 0 0 -2.3008 -0.8165 0.0463 C 0 0 2 0 0 0 -2.7510 -0.2169 0.8406 H 0 0 0 0 0 0 -1.1877 0.0191 -0.6236 C 0 0 0 0 0 0 -1.0920 0.0499 -1.8497 O 0 0 0 0 0 0 -0.3632 0.6741 0.2122 N 0 0 0 0 0 0 0.7471 1.5096 -0.0823 C 0 0 0 0 0 0 0.9132 2.1820 -1.3159 C 0 0 0 0 0 0 2.0328 3.0079 -1.5266 C 0 0 0 0 0 0 2.9900 3.1751 -0.5080 C 0 0 0 0 0 0 2.8351 2.5211 0.7357 C 0 0 0 0 0 0 1.7050 1.6945 0.9367 C 0 0 0 0 0 0 3.8350 2.6971 1.8079 N 0 3 0 0 0 0 4.7949 3.4296 1.5908 O 0 0 0 0 0 0 3.6592 2.1021 2.8666 O 0 5 0 0 0 0 -1.7685 -2.0273 0.5860 O 0 0 0 0 0 0 -1.1114 -2.0482 1.7631 C 0 0 0 0 0 0 -0.8419 -1.0585 2.4461 O 0 0 0 0 0 0 -0.6963 -3.4554 2.1884 C 0 0 0 0 0 0 -1.8938 -4.3452 2.4786 C 0 0 0 0 0 0 -2.3989 -4.4418 3.7906 C 0 0 0 0 0 0 -3.5185 -5.2622 4.0710 C 0 0 0 0 0 0 -4.1191 -5.9847 3.0150 C 0 0 0 0 0 0 -3.6248 -5.8965 1.6934 C 0 0 0 0 0 0 -2.5013 -5.0743 1.4366 C 0 0 0 0 0 0 -4.2753 -6.6299 0.7222 O 0 0 0 0 0 0 -3.8633 -6.4781 -0.6276 C 0 0 0 0 0 0 -5.2133 -6.7675 3.2769 O 0 0 0 0 0 0 -4.8771 -8.1168 3.5477 C 0 0 0 0 0 0 -4.0670 -5.4087 5.3287 O 0 0 0 0 0 0 -3.5209 -4.6506 6.3970 C 0 0 0 0 0 0 -3.0453 -1.8396 -1.7348 H 0 0 0 0 0 0 -4.2156 -1.7494 -0.4210 H 0 0 0 0 0 0 -3.8671 -0.3207 -1.3908 H 0 0 0 0 0 0 -0.5053 0.4434 1.1897 H 0 0 0 0 0 0 0.1909 2.0834 -2.1134 H 0 0 0 0 0 0 2.1552 3.5152 -2.4730 H 0 0 0 0 0 0 3.8460 3.8116 -0.6829 H 0 0 0 0 0 0 1.5811 1.1924 1.8858 H 0 0 0 0 0 0 -0.0912 -3.9005 1.3985 H 0 0 0 0 0 0 -0.0639 -3.3893 3.0739 H 0 0 0 0 0 0 -1.9142 -3.8738 4.5698 H 0 0 0 0 0 0 -2.0943 -4.9801 0.4416 H 0 0 0 0 0 0 -3.9488 -5.4417 -0.9574 H 0 0 0 0 0 0 -2.8383 -6.8218 -0.7721 H 0 0 0 0 0 0 -4.5059 -7.0814 -1.2687 H 0 0 0 0 0 0 -4.3813 -8.5819 2.6946 H 0 0 0 0 0 0 -4.2225 -8.1928 4.4171 H 0 0 0 0 0 0 -5.7836 -8.6834 3.7591 H 0 0 0 0 0 0 -4.0817 -4.8592 7.3080 H 0 0 0 0 0 0 -2.4797 -4.9171 6.5832 H 0 0 0 0 0 0 -3.5929 -3.5794 6.2040 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 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 11 2 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 39 1 0 0 0 13 14 2 0 0 0 13 15 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 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 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 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC03453074 > 2_R_16_4_1_3 > 19.8234 > 7.7377e-05 > 1 > 2_R_16_4_1_3 > 2_R_16_4_1_3 > ZINC03453074-890 $$$$ ZINC03453122 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.1598 3.6187 -1.2439 C 0 0 0 0 0 0 1.0721 3.9824 -0.4135 C 0 0 0 0 0 0 0.9987 3.9898 1.0066 C 0 0 0 0 0 0 2.1509 4.2912 1.7686 C 0 0 0 0 0 0 3.3645 4.6014 1.1357 C 0 0 0 0 0 0 3.4352 4.6185 -0.2665 C 0 0 0 0 0 0 2.3003 4.3247 -1.0532 C 0 0 0 0 0 0 2.4410 4.3859 -2.5214 N 0 3 0 0 0 0 3.4596 3.9114 -3.0125 O 0 0 0 0 0 0 1.5531 4.9244 -3.1744 O 0 5 0 0 0 0 -0.2236 3.6377 1.6405 N 0 0 0 0 0 0 -0.7295 4.0527 2.8153 C 0 0 0 0 0 0 -0.1742 4.8553 3.5617 O 0 0 0 0 0 0 -2.1004 3.4864 3.1998 C 0 0 0 0 0 0 -2.5059 2.5094 2.2431 O 0 0 0 0 0 0 -3.6413 1.8268 2.4356 C 0 0 0 0 0 0 -4.4413 2.0124 3.3498 O 0 0 0 0 0 0 -3.8691 0.7507 1.3747 C 0 0 0 0 0 0 -2.7769 -0.3074 1.3889 C 0 0 0 0 0 0 -1.6410 -0.1702 0.5647 C 0 0 0 0 0 0 -0.6137 -1.1437 0.5905 C 0 0 0 0 0 0 -0.7539 -2.2665 1.4365 C 0 0 0 0 0 0 -1.8880 -2.4195 2.2670 C 0 0 0 0 0 0 -2.8991 -1.4287 2.2338 C 0 0 0 0 0 0 -1.9395 -3.5402 3.0705 O 0 0 0 0 0 0 -3.0260 -3.6758 3.9737 C 0 0 0 0 0 0 0.2444 -3.2051 1.4675 O 0 0 0 0 0 0 -0.0122 -4.3187 0.6297 C 0 0 0 0 0 0 0.5275 -1.0718 -0.1809 O 0 0 0 0 0 0 0.8432 0.1642 -0.8012 C 0 0 0 0 0 0 -0.6667 4.5268 -1.5726 H 0 0 0 0 0 0 0.1171 3.0457 -2.1290 H 0 0 0 0 0 0 -0.8814 3.0072 -0.7059 H 0 0 0 0 0 0 2.1239 4.2782 2.8492 H 0 0 0 0 0 0 4.2393 4.8291 1.7279 H 0 0 0 0 0 0 4.3695 4.8675 -0.7500 H 0 0 0 0 0 0 -0.8500 3.0370 1.1283 H 0 0 0 0 0 0 -2.8239 4.3022 3.2448 H 0 0 0 0 0 0 -2.0307 3.0451 4.1959 H 0 0 0 0 0 0 -4.8366 0.2794 1.5494 H 0 0 0 0 0 0 -3.9184 1.2213 0.3930 H 0 0 0 0 0 0 -1.5736 0.6890 -0.0829 H 0 0 0 0 0 0 -3.7784 -1.5082 2.8549 H 0 0 0 0 0 0 -2.8965 -4.5880 4.5560 H 0 0 0 0 0 0 -3.0692 -2.8412 4.6749 H 0 0 0 0 0 0 -3.9765 -3.7554 3.4446 H 0 0 0 0 0 0 -0.9106 -4.8540 0.9397 H 0 0 0 0 0 0 -0.1306 -4.0093 -0.4097 H 0 0 0 0 0 0 0.8259 -5.0134 0.6798 H 0 0 0 0 0 0 1.8313 0.0965 -1.2562 H 0 0 0 0 0 0 0.1327 0.4057 -1.5923 H 0 0 0 0 0 0 0.8708 0.9771 -0.0745 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 11 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 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 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 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 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 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 26 46 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 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03453122 > 29.735 > 6.56601e-05 > 1 > ZINC03453122-891 $$$$ ZINC03453376 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -3.9309 4.4069 -1.0100 C 0 0 0 0 0 0 -2.8240 3.4988 -0.4958 C 0 0 0 0 0 0 -2.9891 2.9047 0.7734 C 0 0 0 0 0 0 -1.9918 2.0770 1.3186 C 0 0 0 0 0 0 -0.8041 1.8240 0.5964 C 0 0 0 0 0 0 -0.6373 2.4222 -0.6685 C 0 0 0 0 0 0 -1.6335 3.2500 -1.2361 C 0 0 0 0 0 0 -1.3845 3.8262 -2.5748 N 0 3 0 0 0 0 -0.2249 4.1089 -2.8608 O 0 0 0 0 0 0 -2.3259 3.9634 -3.3483 O 0 5 0 0 0 0 0.2623 1.0184 1.0829 N 0 0 0 0 0 0 0.2818 0.1202 2.0848 C 0 0 0 0 0 0 -0.6909 -0.1691 2.7767 O 0 0 0 0 0 0 1.6181 -0.5816 2.3482 C 0 0 0 0 0 0 2.5777 -0.2170 1.3556 O 0 0 0 0 0 0 3.8127 -0.7324 1.4267 C 0 0 0 0 0 0 4.2031 -1.5097 2.2963 O 0 0 0 0 0 0 4.7094 -0.2449 0.2838 C 0 0 0 0 0 0 6.1402 -0.7577 0.3512 C 0 0 0 0 0 0 7.1321 0.0013 1.0045 C 0 0 0 0 0 0 8.4698 -0.4598 1.0609 C 0 0 0 0 0 0 8.7963 -1.6897 0.4463 C 0 0 0 0 0 0 7.8114 -2.4654 -0.2071 C 0 0 0 0 0 0 6.4801 -1.9851 -0.2528 C 0 0 0 0 0 0 8.2164 -3.6557 -0.7760 O 0 0 0 0 0 0 7.2241 -4.5253 -1.2983 C 0 0 0 0 0 0 10.0878 -2.1453 0.5054 O 0 0 0 0 0 0 10.8571 -1.7790 -0.6263 C 0 0 0 0 0 0 9.4939 0.2306 1.6763 O 0 0 0 0 0 0 9.1708 1.3950 2.4202 C 0 0 0 0 0 0 -4.4814 3.9190 -1.8151 H 0 0 0 0 0 0 -4.6433 4.6543 -0.2224 H 0 0 0 0 0 0 -3.5228 5.3451 -1.3875 H 0 0 0 0 0 0 -3.8866 3.0853 1.3480 H 0 0 0 0 0 0 -2.1604 1.6572 2.2994 H 0 0 0 0 0 0 0.2660 2.2414 -1.2329 H 0 0 0 0 0 0 1.1401 1.0802 0.5892 H 0 0 0 0 0 0 1.9695 -0.3020 3.3432 H 0 0 0 0 0 0 1.4552 -1.6611 2.3444 H 0 0 0 0 0 0 4.2649 -0.5523 -0.6626 H 0 0 0 0 0 0 4.7192 0.8449 0.2879 H 0 0 0 0 0 0 6.8470 0.9371 1.4588 H 0 0 0 0 0 0 5.7023 -2.5474 -0.7453 H 0 0 0 0 0 0 7.6972 -5.4472 -1.6363 H 0 0 0 0 0 0 6.4871 -4.7924 -0.5396 H 0 0 0 0 0 0 6.7179 -4.0814 -2.1563 H 0 0 0 0 0 0 10.4411 -2.1990 -1.5430 H 0 0 0 0 0 0 10.9114 -0.6944 -0.7312 H 0 0 0 0 0 0 11.8731 -2.1570 -0.5147 H 0 0 0 0 0 0 10.0731 1.7774 2.8972 H 0 0 0 0 0 0 8.7800 2.1832 1.7756 H 0 0 0 0 0 0 8.4483 1.1780 3.2082 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 11 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 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 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 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 29 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 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 26 46 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 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03453376 > 33.4439 > 0.000116801 > 1 > ZINC03453376-892 $$$$ ZINC03454349 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 3.1091 -2.6990 -8.7819 C 0 0 0 0 0 0 2.4272 -3.9304 -8.1601 C 0 0 0 0 0 0 3.3193 -4.7163 -7.2956 N 0 0 0 0 0 0 3.4012 -4.4702 -5.9523 C 0 0 0 0 0 0 3.8366 -5.4616 -5.0369 C 0 0 0 0 0 0 3.9175 -5.2044 -3.6552 C 0 0 0 0 0 0 3.5668 -3.9367 -3.1405 C 0 0 0 0 0 0 3.1123 -2.9489 -4.0346 C 0 0 0 0 0 0 3.0322 -3.2121 -5.4150 C 0 0 0 0 0 0 3.6029 -3.6037 -1.7587 N 0 0 0 0 0 0 4.2712 -4.2021 -0.7585 C 0 0 0 0 0 0 5.0161 -5.1723 -0.8956 O 0 0 0 0 0 0 4.0776 -3.5855 0.6305 C 0 0 0 0 0 0 4.8402 -4.3285 1.6359 N 0 0 0 0 0 0 6.0479 -3.9794 2.0724 C 0 0 0 0 0 0 6.7503 -3.0309 1.7145 O 0 0 0 0 0 0 6.3663 -4.9813 3.1708 C 0 0 0 0 0 0 7.4077 -5.0360 3.8299 O 0 0 0 0 0 0 5.2698 -5.7382 3.2651 N 0 0 0 0 0 0 4.3499 -5.3451 2.3632 C 0 0 0 0 0 0 3.2224 -5.8224 2.2368 O 0 0 0 0 0 0 5.0891 -6.8377 4.2203 C 0 0 0 0 0 0 4.1990 -6.4563 5.4248 C 0 0 0 0 0 0 4.0048 -7.6658 6.3494 C 0 0 0 0 0 0 4.7486 -5.2562 6.2148 C 0 0 0 0 0 0 3.9159 -5.9129 -7.9173 C 0 0 0 0 0 0 2.9139 -7.0780 -7.9608 C 0 0 0 0 0 0 4.5403 -5.6537 -9.2991 C 0 0 0 0 0 0 3.5560 -2.0475 -8.0328 H 0 0 0 0 0 0 3.8997 -2.9804 -9.4750 H 0 0 0 0 0 0 2.3865 -2.1073 -9.3437 H 0 0 0 0 0 0 2.0218 -4.5570 -8.9546 H 0 0 0 0 0 0 1.5521 -3.6177 -7.5890 H 0 0 0 0 0 0 4.1028 -6.4543 -5.3610 H 0 0 0 0 0 0 4.2424 -6.0062 -3.0098 H 0 0 0 0 0 0 2.8251 -1.9719 -3.6758 H 0 0 0 0 0 0 2.6827 -2.4148 -6.0495 H 0 0 0 0 0 0 3.0898 -2.7763 -1.5022 H 0 0 0 0 0 0 3.0150 -3.5874 0.8797 H 0 0 0 0 0 0 4.3935 -2.5410 0.6053 H 0 0 0 0 0 0 4.6489 -7.6855 3.6915 H 0 0 0 0 0 0 6.0617 -7.1863 4.5743 H 0 0 0 0 0 0 3.2116 -6.1818 5.0488 H 0 0 0 0 0 0 4.9523 -7.9986 6.7749 H 0 0 0 0 0 0 3.3352 -7.4278 7.1766 H 0 0 0 0 0 0 3.5687 -8.5080 5.8109 H 0 0 0 0 0 0 4.7651 -4.3469 5.6148 H 0 0 0 0 0 0 4.1327 -5.0472 7.0901 H 0 0 0 0 0 0 5.7652 -5.4435 6.5636 H 0 0 0 0 0 0 4.7634 -6.2248 -7.3076 H 0 0 0 0 0 0 2.0674 -6.8582 -8.6110 H 0 0 0 0 0 0 3.3875 -7.9860 -8.3343 H 0 0 0 0 0 0 2.5174 -7.3012 -6.9703 H 0 0 0 0 0 0 3.8007 -5.3885 -10.0539 H 0 0 0 0 0 0 5.2813 -4.8558 -9.2483 H 0 0 0 0 0 0 5.0566 -6.5441 -9.6586 H 0 0 0 0 0 0 1 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 26 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 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 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 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC03454349 > -32.1192 > 6.69386e-05 > 1 > ZINC03454349-893 $$$$ ZINC03454954 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -8.7062 -4.6177 4.0355 C 0 0 0 0 0 0 -7.3100 -4.2813 3.5430 C 0 0 0 0 0 0 -6.8619 -4.8120 2.3186 C 0 0 0 0 0 0 -5.5721 -4.5235 1.8241 C 0 0 0 0 0 0 -4.7022 -3.6768 2.5705 C 0 0 0 0 0 0 -5.1626 -3.1591 3.8071 C 0 0 0 0 0 0 -6.4529 -3.4491 4.2941 C 0 0 0 0 0 0 -6.8985 -2.8662 5.6236 C 0 0 0 0 0 0 -3.3091 -3.3480 2.1217 C 0 0 0 0 0 0 -2.6333 -4.0698 1.3867 O 0 0 0 0 0 0 -2.7218 -2.0278 2.6286 C 0 0 0 0 0 0 -1.3055 -1.4528 1.6422 S 0 0 0 0 0 0 -0.8348 0.0489 2.5735 C 0 0 0 0 0 0 -1.4684 0.4271 3.6444 N 0 0 0 0 0 0 -1.0843 1.5998 4.2997 C 0 0 0 0 0 0 -1.7735 1.9968 5.4639 C 0 0 0 0 0 0 -1.4075 3.1783 6.1378 C 0 0 0 0 0 0 -0.3499 3.9700 5.6504 C 0 0 0 0 0 0 0.3419 3.5783 4.4878 C 0 0 0 0 0 0 -0.0251 2.3934 3.8130 C 0 0 0 0 0 0 0.6909 1.9426 2.5746 C 0 0 0 0 0 0 1.6146 2.6230 2.1188 O 0 0 0 0 0 0 0.2699 0.7702 2.0240 N 0 0 0 0 0 0 0.9895 0.2642 0.8289 C 0 0 0 0 0 0 0.3460 0.7475 -0.4873 C 0 0 0 0 0 0 1.0889 0.2351 -1.7266 C 0 0 0 0 0 0 0.4210 0.6923 -2.8827 O 0 0 0 0 0 0 -5.1796 -5.1315 0.4842 C 0 0 0 0 0 0 -9.2984 -3.7103 4.1540 H 0 0 0 0 0 0 -9.2303 -5.2688 3.3354 H 0 0 0 0 0 0 -8.6589 -5.1307 4.9961 H 0 0 0 0 0 0 -7.5199 -5.4517 1.7479 H 0 0 0 0 0 0 -4.5235 -2.5349 4.4135 H 0 0 0 0 0 0 -7.7848 -2.2456 5.4900 H 0 0 0 0 0 0 -7.1364 -3.6633 6.3283 H 0 0 0 0 0 0 -6.1220 -2.2460 6.0716 H 0 0 0 0 0 0 -2.3992 -2.1622 3.6606 H 0 0 0 0 0 0 -3.4946 -1.2593 2.6172 H 0 0 0 0 0 0 -2.5874 1.3963 5.8437 H 0 0 0 0 0 0 -1.9395 3.4778 7.0290 H 0 0 0 0 0 0 -0.0690 4.8770 6.1663 H 0 0 0 0 0 0 1.1539 4.1862 4.1134 H 0 0 0 0 0 0 1.0966 -0.8196 0.8383 H 0 0 0 0 0 0 2.0293 0.5969 0.8430 H 0 0 0 0 0 0 -0.6949 0.4265 -0.5382 H 0 0 0 0 0 0 0.3293 1.8386 -0.5064 H 0 0 0 0 0 0 2.1189 0.5952 -1.7339 H 0 0 0 0 0 0 1.1198 -0.8555 -1.7347 H 0 0 0 0 0 0 0.8929 0.4004 -3.6492 H 0 0 0 0 0 0 -4.4026 -5.8846 0.6201 H 0 0 0 0 0 0 -6.0270 -5.6156 -0.0016 H 0 0 0 0 0 0 -4.8071 -4.3667 -0.1978 H 0 0 0 0 0 0 1 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 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 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 23 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 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 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 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 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03454954 > 23.8316 > 7.727e-05 > 1 > ZINC03454954-894 $$$$ ZINC03454956 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.3040 9.8121 1.3755 C 0 0 0 0 0 0 3.2016 9.2878 2.2714 C 0 0 0 0 0 0 2.9708 9.6375 3.6519 C 0 0 0 0 0 0 1.9032 8.8938 4.1017 C 0 0 0 0 0 0 1.4647 8.1453 3.0351 N 0 0 0 0 0 0 0.6794 7.5108 3.0778 H 0 0 0 0 0 0 2.2316 8.3787 1.9134 C 0 0 0 0 0 0 1.9198 7.6856 0.6521 C 0 0 0 0 0 0 2.5578 7.8927 -0.3792 O 0 0 0 0 0 0 0.7637 6.6824 0.6518 C 0 0 0 0 0 0 0.4570 5.9304 -0.9761 S 0 0 0 0 0 0 -0.9066 4.7850 -0.5615 C 0 0 0 0 0 0 -1.3723 4.6740 0.6480 N 0 0 0 0 0 0 -2.4331 3.8013 0.9046 C 0 0 0 0 0 0 -2.9252 3.6812 2.2205 C 0 0 0 0 0 0 -3.9971 2.8117 2.5014 C 0 0 0 0 0 0 -4.5836 2.0574 1.4672 C 0 0 0 0 0 0 -4.0961 2.1732 0.1510 C 0 0 0 0 0 0 -3.0210 3.0445 -0.1300 C 0 0 0 0 0 0 -2.4732 3.1906 -1.5186 C 0 0 0 0 0 0 -2.9757 2.5497 -2.4462 O 0 0 0 0 0 0 -1.4182 4.0389 -1.6677 N 0 0 0 0 0 0 -0.8197 4.1755 -3.0187 C 0 0 0 0 0 0 -1.4551 5.3284 -3.8231 C 0 0 0 0 0 0 -0.8489 5.4719 -5.2238 C 0 0 0 0 0 0 -1.4622 6.5616 -5.8779 O 0 0 0 0 0 0 1.2110 8.7962 5.4269 C 0 0 0 0 0 0 3.6887 10.5833 4.5622 C 0 0 0 0 0 0 3.5922 10.5396 5.7882 O 0 0 0 0 0 0 4.5425 11.6740 3.9312 C 0 0 0 0 0 0 4.0240 10.7759 0.9504 H 0 0 0 0 0 0 5.2347 9.9271 1.9285 H 0 0 0 0 0 0 4.5179 9.1303 0.5538 H 0 0 0 0 0 0 -0.1448 7.1864 0.9804 H 0 0 0 0 0 0 0.9867 5.8926 1.3688 H 0 0 0 0 0 0 -2.4828 4.2566 3.0207 H 0 0 0 0 0 0 -4.3703 2.7238 3.5114 H 0 0 0 0 0 0 -5.4065 1.3905 1.6816 H 0 0 0 0 0 0 -4.5465 1.5938 -0.6432 H 0 0 0 0 0 0 -0.9485 3.2517 -3.5862 H 0 0 0 0 0 0 0.2645 4.2728 -2.9838 H 0 0 0 0 0 0 -2.5297 5.1605 -3.9146 H 0 0 0 0 0 0 -1.3392 6.2709 -3.2870 H 0 0 0 0 0 0 0.2267 5.6456 -5.1631 H 0 0 0 0 0 0 -1.0048 4.5623 -5.8059 H 0 0 0 0 0 0 -1.1065 6.6394 -6.7512 H 0 0 0 0 0 0 1.8820 8.3866 6.1829 H 0 0 0 0 0 0 0.8887 9.7804 5.7690 H 0 0 0 0 0 0 0.3300 8.1561 5.3801 H 0 0 0 0 0 0 4.6424 12.5115 4.6210 H 0 0 0 0 0 0 5.5379 11.2930 3.7084 H 0 0 0 0 0 0 4.0812 12.0397 3.0149 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 28 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 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 22 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 20 21 2 0 0 0 20 22 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 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03454956 > 33.4077 > 7.35851e-05 > 1 > ZINC03454956-895 $$$$ ZINC03456293 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -0.8340 -4.8811 -1.1161 C 0 0 0 0 0 0 -0.5852 -3.4831 -1.6926 C 0 0 0 0 0 0 0.8128 -2.9461 -1.3462 C 0 0 0 0 0 0 1.0359 -1.6174 -1.8959 N 0 0 0 0 0 0 1.6060 -1.2633 -3.0604 C 0 0 0 0 0 0 1.6684 0.0459 -3.2796 N 0 0 0 0 0 0 1.0901 0.6132 -2.1653 N 0 0 0 0 0 0 0.7325 -0.4097 -1.3778 C 0 0 0 0 0 0 -0.0614 -0.2325 0.1843 S 0 0 0 0 0 0 -0.1820 1.5865 0.2233 C 0 0 0 0 0 0 -0.8594 2.1271 1.4832 C 0 0 0 0 0 0 -1.2826 1.3695 2.3582 O 0 0 0 0 0 0 -0.9692 3.6083 1.5677 C 0 0 0 0 0 0 -0.5515 4.5889 0.6217 C 0 0 0 0 0 0 -0.8590 5.8242 1.1126 C 0 0 0 0 0 0 -1.4601 5.6411 2.3484 N 0 0 0 0 0 0 -1.5246 4.2795 2.6332 C 0 0 0 0 0 0 -2.1206 3.7657 3.9147 C 0 0 0 0 0 0 -1.9300 6.6831 3.1744 C 0 0 0 0 0 0 -3.3085 7.0152 3.1667 C 0 0 0 0 0 0 -3.7990 8.0569 3.9871 C 0 0 0 0 0 0 -2.8769 8.7389 4.7976 C 0 0 0 0 0 0 -1.5352 8.4145 4.8043 C 0 0 0 0 0 0 -1.0216 7.3847 4.0004 C 0 0 0 0 0 0 -0.8760 9.2246 5.6711 O 0 0 0 0 0 0 -1.8506 10.0755 6.2185 C 0 0 0 0 0 0 -3.1009 9.7620 5.6599 O 0 0 0 0 0 0 -0.6438 7.1809 0.5221 C 0 0 0 0 0 0 2.0598 -2.2208 -3.9040 O 0 0 0 0 0 0 -1.8310 -5.2374 -1.3771 H 0 0 0 0 0 0 -0.1128 -5.6022 -1.5019 H 0 0 0 0 0 0 -0.7580 -4.8787 -0.0282 H 0 0 0 0 0 0 -1.3474 -2.7999 -1.3145 H 0 0 0 0 0 0 -0.7080 -3.5140 -2.7763 H 0 0 0 0 0 0 1.5830 -3.6160 -1.7306 H 0 0 0 0 0 0 0.9521 -2.9055 -0.2654 H 0 0 0 0 0 0 0.8184 2.0134 0.1552 H 0 0 0 0 0 0 -0.7442 1.9266 -0.6462 H 0 0 0 0 0 0 -0.0740 4.4089 -0.3310 H 0 0 0 0 0 0 -1.4243 3.0966 4.4206 H 0 0 0 0 0 0 -2.3692 4.5586 4.6187 H 0 0 0 0 0 0 -3.0323 3.2030 3.7137 H 0 0 0 0 0 0 -3.9851 6.4655 2.5286 H 0 0 0 0 0 0 -4.8458 8.3216 3.9930 H 0 0 0 0 0 0 0.0289 7.1355 4.0123 H 0 0 0 0 0 0 -1.5989 11.1127 5.9941 H 0 0 0 0 0 0 -1.8886 9.9399 7.3001 H 0 0 0 0 0 0 -1.5852 7.7249 0.4406 H 0 0 0 0 0 0 0.0370 7.7697 1.1370 H 0 0 0 0 0 0 -0.2134 7.1077 -0.4767 H 0 0 0 0 0 0 2.4096 -1.7613 -4.6519 H 0 0 0 0 0 0 1 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 8 1 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 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 37 1 0 0 0 10 38 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 39 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 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 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03456293 > 11.9077 > 0.00015492 > 1 > ZINC03456293-896 $$$$ ZINC03456379 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 2.2763 -0.1756 -2.4421 C 0 0 0 0 0 0 1.9112 1.3063 -2.3036 C 0 0 0 0 0 0 2.0878 1.8223 -0.8664 C 0 0 0 0 0 0 1.7461 3.2318 -0.7491 N 0 0 0 0 0 0 0.5787 3.7963 -0.3945 C 0 0 0 0 0 0 0.5812 5.1244 -0.3766 N 0 0 0 0 0 0 1.8596 5.4754 -0.7513 N 0 0 0 0 0 0 2.5092 4.3240 -0.9604 C 0 0 0 0 0 0 4.1953 4.2029 -1.4699 S 0 0 0 0 0 0 4.6114 5.9820 -1.5338 C 0 0 0 0 0 0 6.0485 6.2922 -1.9547 C 0 0 0 0 0 0 6.4440 7.4534 -1.8977 O 0 0 0 0 0 0 6.7937 5.2489 -2.3606 N 0 0 0 0 0 0 8.1422 5.1998 -2.8073 C 0 0 0 0 0 0 8.8976 6.3391 -3.1734 C 0 0 0 0 0 0 10.2268 6.2008 -3.6192 C 0 0 0 0 0 0 10.8277 4.9234 -3.7144 C 0 0 0 0 0 0 10.0669 3.7886 -3.3562 C 0 0 0 0 0 0 8.7380 3.9256 -2.9103 C 0 0 0 0 0 0 12.2334 4.7440 -4.1819 C 0 0 0 0 0 0 12.7826 3.6450 -4.2793 O 0 0 0 0 0 0 12.8400 5.9072 -4.4871 O 0 0 0 0 0 0 14.1809 5.8949 -4.9446 C 0 0 0 0 0 0 14.6322 7.3322 -5.2182 C 0 0 0 0 0 0 -0.4823 3.0106 -0.0936 O 0 0 0 0 0 0 2.1397 -0.5152 -3.4693 H 0 0 0 0 0 0 3.3170 -0.3542 -2.1700 H 0 0 0 0 0 0 1.6502 -0.7982 -1.8021 H 0 0 0 0 0 0 0.8772 1.4524 -2.6201 H 0 0 0 0 0 0 2.5282 1.8921 -2.9865 H 0 0 0 0 0 0 3.1155 1.6822 -0.5300 H 0 0 0 0 0 0 1.4599 1.2533 -0.1795 H 0 0 0 0 0 0 3.9398 6.4847 -2.2307 H 0 0 0 0 0 0 4.4418 6.4251 -0.5517 H 0 0 0 0 0 0 6.3138 4.3633 -2.2922 H 0 0 0 0 0 0 8.4805 7.3337 -3.1277 H 0 0 0 0 0 0 10.7752 7.0921 -3.8880 H 0 0 0 0 0 0 10.5038 2.8018 -3.4226 H 0 0 0 0 0 0 8.1833 3.0378 -2.6434 H 0 0 0 0 0 0 14.8244 5.4345 -4.1933 H 0 0 0 0 0 0 14.2567 5.2965 -5.8538 H 0 0 0 0 0 0 14.5757 7.9393 -4.3144 H 0 0 0 0 0 0 15.6628 7.3542 -5.5723 H 0 0 0 0 0 0 14.0070 7.8012 -5.9783 H 0 0 0 0 0 0 -1.1890 3.6013 0.1184 H 0 0 0 0 0 0 1 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 1 0 0 0 5 6 2 0 0 0 5 25 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 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 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 23 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 24 44 1 0 0 0 25 45 1 0 0 0 M END > ZINC03456379 > -18.3243 > 9.87381e-05 > 1 > ZINC03456379-897 $$$$ ZINC03458337 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 10.6995 3.7956 0.5660 C 0 0 0 0 0 0 9.5898 3.3312 -0.3156 C 0 0 0 0 0 0 9.6275 3.0965 -1.6665 C 0 0 0 0 0 0 8.3770 2.6568 -2.1937 C 0 0 0 0 0 0 7.3929 2.5623 -1.2447 C 0 0 0 0 0 0 8.0023 3.0104 0.3349 S 0 0 0 0 0 0 5.9815 2.1429 -1.3843 C 0 0 0 0 0 0 5.5644 1.7074 -2.4551 O 0 0 0 0 0 0 5.1871 2.2757 -0.3207 N 0 0 0 0 0 0 3.7789 1.9175 -0.3095 C 0 0 0 0 0 0 3.1917 2.1939 1.0720 C 0 0 0 0 0 0 3.8730 2.6550 1.9901 O 0 0 0 0 0 0 1.8960 1.8820 1.1480 O 0 0 0 0 0 0 1.1984 2.0824 2.3764 C 0 0 0 0 0 0 -0.2673 1.6577 2.2335 C 0 0 0 0 0 0 -1.0171 1.7675 3.2006 O 0 0 0 0 0 0 -0.6362 1.1840 1.0317 N 0 0 0 0 0 0 -1.8845 0.7100 0.5531 C 0 0 0 0 0 0 -3.0657 0.6468 1.3277 C 0 0 0 0 0 0 -4.2589 0.1602 0.7636 C 0 0 0 0 0 0 -4.2902 -0.2710 -0.5837 C 0 0 0 0 0 0 -3.1089 -0.2045 -1.3477 C 0 0 0 0 0 0 -1.9002 0.2834 -0.7925 C 0 0 0 0 0 0 -0.7104 0.3729 -1.4903 O 0 0 0 0 0 0 -0.6946 -0.0493 -2.8466 C 0 0 0 0 0 0 -5.4127 -0.7604 -1.2152 O 0 0 0 0 0 0 -6.6198 -0.8398 -0.4708 C 0 0 0 0 0 0 10.4368 4.7329 1.0569 H 0 0 0 0 0 0 10.9127 3.0578 1.3398 H 0 0 0 0 0 0 11.6147 3.9595 -0.0034 H 0 0 0 0 0 0 10.4998 3.2215 -2.2919 H 0 0 0 0 0 0 8.2322 2.4241 -3.2389 H 0 0 0 0 0 0 5.5593 2.6447 0.5442 H 0 0 0 0 0 0 3.6625 0.8616 -0.5554 H 0 0 0 0 0 0 3.2425 2.4973 -1.0613 H 0 0 0 0 0 0 1.2324 3.1335 2.6691 H 0 0 0 0 0 0 1.6566 1.4986 3.1768 H 0 0 0 0 0 0 0.1034 1.1595 0.3432 H 0 0 0 0 0 0 -3.0868 0.9649 2.3583 H 0 0 0 0 0 0 -5.1369 0.1292 1.3901 H 0 0 0 0 0 0 -3.1620 -0.5397 -2.3715 H 0 0 0 0 0 0 -0.9501 -1.1059 -2.9387 H 0 0 0 0 0 0 -1.3778 0.5430 -3.4570 H 0 0 0 0 0 0 0.3081 0.0829 -3.2533 H 0 0 0 0 0 0 -6.9435 0.1445 -0.1298 H 0 0 0 0 0 0 -7.4081 -1.2438 -1.1059 H 0 0 0 0 0 0 -6.5158 -1.5045 0.3879 H 0 0 0 0 0 0 1 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 32 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 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 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 26 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 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 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 > ZINC03458337 > -30.8386 > 0.000106809 > 1 > ZINC03458337-898 $$$$ ZINC03459258 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.3525 3.6890 1.9620 C 0 0 0 0 0 0 -4.9125 2.3019 1.6431 C 0 0 0 0 0 0 -3.8287 1.4553 1.2893 O 0 0 0 0 0 0 -4.1012 0.1413 0.9590 C 0 0 0 0 0 0 -5.4036 -0.4183 0.9503 C 0 0 0 0 0 0 -5.5981 -1.7679 0.6017 C 0 0 0 0 0 0 -4.4969 -2.5719 0.2588 C 0 0 0 0 0 0 -3.1994 -2.0283 0.2636 C 0 0 0 0 0 0 -2.9972 -0.6711 0.6132 C 0 0 0 0 0 0 -1.7310 -0.0290 0.6487 N 0 0 0 0 0 0 -0.5027 -0.4972 0.3805 C 0 0 0 0 0 0 -0.2519 -1.6505 0.0302 O 0 0 0 0 0 0 0.6303 0.5220 0.5358 C 0 0 0 0 0 0 1.9318 -0.0959 0.2800 N 0 0 0 0 0 0 2.5624 -0.0538 -0.8939 C 0 0 0 0 0 0 2.1532 0.4632 -1.9337 O 0 0 0 0 0 0 3.9251 -0.7220 -0.7429 C 0 0 1 0 0 0 4.0051 -2.0173 -1.5788 C 0 0 0 0 0 0 5.3860 -2.6904 -1.4748 C 0 0 2 0 0 0 5.5512 -2.9799 -0.4371 H 0 0 0 0 0 0 6.4938 -1.7038 -1.9000 C 0 0 0 0 0 0 6.4987 -0.3788 -1.0973 C 0 0 0 0 0 0 5.0777 0.2482 -1.1090 C 0 0 0 0 0 0 7.4686 0.6061 -1.7797 C 0 0 0 0 0 0 7.0194 -0.6080 0.3389 C 0 0 0 0 0 0 5.4384 -3.9777 -2.3108 C 0 0 0 0 0 0 3.8635 -0.9999 0.6808 N 0 0 0 0 0 0 2.7144 -0.6104 1.2346 C 0 0 0 0 0 0 2.4495 -0.6938 2.4303 O 0 0 0 0 0 0 -5.1507 4.3772 2.2404 H 0 0 0 0 0 0 -3.6453 3.6438 2.7905 H 0 0 0 0 0 0 -3.8341 4.1088 1.0997 H 0 0 0 0 0 0 -5.6248 2.3745 0.8196 H 0 0 0 0 0 0 -5.4353 1.9080 2.5162 H 0 0 0 0 0 0 -6.2732 0.1661 1.2073 H 0 0 0 0 0 0 -6.5938 -2.1873 0.5974 H 0 0 0 0 0 0 -4.6437 -3.6083 -0.0091 H 0 0 0 0 0 0 -2.3794 -2.6759 -0.0049 H 0 0 0 0 0 0 -1.7916 0.9397 0.9242 H 0 0 0 0 0 0 0.4588 1.3518 -0.1517 H 0 0 0 0 0 0 0.6002 0.9405 1.5432 H 0 0 0 0 0 0 3.2229 -2.7137 -1.2699 H 0 0 0 0 0 0 3.7967 -1.7831 -2.6248 H 0 0 0 0 0 0 6.3648 -1.4799 -2.9605 H 0 0 0 0 0 0 7.4685 -2.1875 -1.8186 H 0 0 0 0 0 0 4.8803 0.6253 -2.1149 H 0 0 0 0 0 0 5.0494 1.1295 -0.4658 H 0 0 0 0 0 0 7.5071 1.5595 -1.2511 H 0 0 0 0 0 0 8.4843 0.2097 -1.8125 H 0 0 0 0 0 0 7.1723 0.8174 -2.8080 H 0 0 0 0 0 0 6.4538 -1.3606 0.8833 H 0 0 0 0 0 0 8.0560 -0.9473 0.3309 H 0 0 0 0 0 0 6.9859 0.3117 0.9243 H 0 0 0 0 0 0 6.4052 -4.4724 -2.2123 H 0 0 0 0 0 0 4.6745 -4.6868 -1.9898 H 0 0 0 0 0 0 5.2763 -3.7733 -3.3697 H 0 0 0 0 0 0 4.6150 -1.4168 1.2037 H 0 0 0 0 0 0 1 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 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 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 28 1 0 0 0 14 15 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 17 27 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 19 21 1 0 0 0 19 26 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 22 24 1 0 0 0 22 25 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 M END > ZINC03459258 > 17_R_27_15_23_18 > 19_S_18_21_26_20 > -29.1554 > 6.07961e-05 > 1 > 17_R_27_15_23_18 > 19_S_18_21_26_20 > 17_R_27_15_23_18 > 19_S_18_21_26_20 > ZINC03459258-899 $$$$ ZINC03459485 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.4684 -2.0152 3.4945 C 0 0 0 0 0 0 1.9645 -1.0536 2.4123 C 0 0 0 0 0 0 2.5064 -1.4110 1.0101 C 0 0 0 0 0 0 2.0574 -0.4932 -0.1599 C 0 0 0 0 0 0 2.4878 0.9563 0.0570 C 0 0 0 0 0 0 3.6556 1.3466 0.0495 O 0 0 0 0 0 0 1.3958 1.7042 0.2174 N 0 0 0 0 0 0 0.2808 0.9852 0.0402 C 0 0 0 0 0 0 -0.8695 1.4132 0.0327 O 0 0 0 0 0 0 0.6192 -0.2909 -0.1614 N 0 0 0 0 0 0 1.4182 3.1578 0.3779 C 0 0 0 0 0 0 1.4479 3.5425 1.8606 C 0 0 0 0 0 0 1.2935 2.6808 2.7260 O 0 0 0 0 0 0 1.6652 4.8438 2.1150 N 0 0 0 0 0 0 1.7395 5.5103 3.3683 C 0 0 0 0 0 0 2.4091 6.7510 3.4062 C 0 0 0 0 0 0 2.5060 7.4794 4.6084 C 0 0 0 0 0 0 1.9237 6.9826 5.7983 C 0 0 0 0 0 0 1.2404 5.7470 5.7543 C 0 0 0 0 0 0 1.1444 5.0176 4.5534 C 0 0 0 0 0 0 2.0044 7.7242 7.0903 C 0 0 0 0 0 0 1.4841 7.3318 8.1330 O 0 0 0 0 0 0 2.7770 9.0386 7.1085 C 0 0 0 0 0 0 2.5559 -1.0548 -1.5197 C 0 0 0 0 0 0 2.0588 -0.3273 -2.7883 C 0 0 0 0 0 0 2.6135 -0.9535 -4.0730 C 0 0 0 0 0 0 2.0725 -1.7383 4.4722 H 0 0 0 0 0 0 2.1597 -3.0408 3.2905 H 0 0 0 0 0 0 3.5566 -1.9979 3.5630 H 0 0 0 0 0 0 2.2561 -0.0383 2.6863 H 0 0 0 0 0 0 0.8740 -1.0668 2.4116 H 0 0 0 0 0 0 2.2156 -2.4375 0.7849 H 0 0 0 0 0 0 3.5974 -1.4182 1.0474 H 0 0 0 0 0 0 -0.0555 -1.0224 -0.3118 H 0 0 0 0 0 0 2.2890 3.5804 -0.1260 H 0 0 0 0 0 0 0.5392 3.6079 -0.0864 H 0 0 0 0 0 0 1.8550 5.4139 1.3075 H 0 0 0 0 0 0 2.8645 7.1540 2.5134 H 0 0 0 0 0 0 3.0336 8.4213 4.5956 H 0 0 0 0 0 0 0.7811 5.3486 6.6487 H 0 0 0 0 0 0 0.6015 4.0838 4.5651 H 0 0 0 0 0 0 3.8114 8.8750 6.8080 H 0 0 0 0 0 0 2.3167 9.7589 6.4331 H 0 0 0 0 0 0 2.7741 9.4596 8.1137 H 0 0 0 0 0 0 3.6477 -1.0529 -1.5173 H 0 0 0 0 0 0 2.2679 -2.1040 -1.5938 H 0 0 0 0 0 0 0.9692 -0.3464 -2.8316 H 0 0 0 0 0 0 2.3486 0.7238 -2.7598 H 0 0 0 0 0 0 3.7032 -0.9156 -4.0929 H 0 0 0 0 0 0 2.3124 -1.9973 -4.1677 H 0 0 0 0 0 0 2.2487 -0.4232 -4.9533 H 0 0 0 0 0 0 1 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 24 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 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 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 42 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 26 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC03459485 > -24.7788 > 0.000100809 > 1 > ZINC03459485-900 $$$$ ZINC03459488 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 8.5187 4.3401 1.2842 C 0 0 0 0 0 0 7.2283 5.0296 0.8266 C 0 0 0 0 0 0 7.0222 6.4016 1.5065 C 0 0 0 0 0 0 5.7387 7.1832 1.1133 C 0 0 0 0 0 0 4.4709 6.3989 1.4461 C 0 0 0 0 0 0 4.0884 6.1431 2.5880 O 0 0 0 0 0 0 3.8558 6.0825 0.3062 N 0 0 0 0 0 0 4.4733 6.6262 -0.7494 C 0 0 0 0 0 0 4.0932 6.5880 -1.9159 O 0 0 0 0 0 0 5.5742 7.2538 -0.3280 N 0 0 0 0 0 0 2.5678 5.3925 0.2364 C 0 0 0 0 0 0 2.7642 3.8804 0.0868 C 0 0 0 0 0 0 3.8960 3.4138 -0.0442 O 0 0 0 0 0 0 1.6391 3.1470 0.1265 N 0 0 0 0 0 0 1.4786 1.7392 0.0098 C 0 0 0 0 0 0 0.2718 1.1836 0.4819 C 0 0 0 0 0 0 0.0352 -0.2004 0.3815 C 0 0 0 0 0 0 0.9905 -1.0571 -0.1973 C 0 0 0 0 0 0 2.1977 -0.4991 -0.6839 C 0 0 0 0 0 0 2.4372 0.8852 -0.5850 C 0 0 0 0 0 0 0.6738 -2.3967 -0.2528 O 0 0 0 0 0 0 1.6247 -3.2905 -0.8130 C 0 0 0 0 0 0 1.0515 -4.7070 -0.7458 C 0 0 0 0 0 0 5.7388 8.5967 1.7573 C 0 0 0 0 0 0 4.5953 9.5453 1.3349 C 0 0 0 0 0 0 4.6826 10.9081 2.0316 C 0 0 0 0 0 0 8.5110 4.1614 2.3599 H 0 0 0 0 0 0 8.6370 3.3748 0.7907 H 0 0 0 0 0 0 9.3965 4.9425 1.0488 H 0 0 0 0 0 0 6.3865 4.3686 1.0398 H 0 0 0 0 0 0 7.2575 5.1447 -0.2574 H 0 0 0 0 0 0 7.8929 7.0219 1.2913 H 0 0 0 0 0 0 7.0252 6.2602 2.5891 H 0 0 0 0 0 0 6.2058 7.7341 -0.9472 H 0 0 0 0 0 0 1.9838 5.7601 -0.6089 H 0 0 0 0 0 0 1.9803 5.5940 1.1335 H 0 0 0 0 0 0 0.7960 3.6640 0.3145 H 0 0 0 0 0 0 -0.4837 1.8094 0.9334 H 0 0 0 0 0 0 -0.8905 -0.6144 0.7533 H 0 0 0 0 0 0 2.9599 -1.1098 -1.1420 H 0 0 0 0 0 0 3.3649 1.2695 -0.9816 H 0 0 0 0 0 0 1.8296 -3.0267 -1.8517 H 0 0 0 0 0 0 2.5624 -3.2475 -0.2565 H 0 0 0 0 0 0 0.8477 -4.9961 0.2854 H 0 0 0 0 0 0 0.1177 -4.7762 -1.3041 H 0 0 0 0 0 0 1.7491 -5.4313 -1.1663 H 0 0 0 0 0 0 5.7202 8.4840 2.8431 H 0 0 0 0 0 0 6.6874 9.0857 1.5327 H 0 0 0 0 0 0 4.6142 9.7019 0.2557 H 0 0 0 0 0 0 3.6278 9.0976 1.5653 H 0 0 0 0 0 0 3.8657 11.5587 1.7175 H 0 0 0 0 0 0 4.6224 10.8026 3.1154 H 0 0 0 0 0 0 5.6186 11.4153 1.7954 H 0 0 0 0 0 0 1 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 24 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 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 21 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 42 1 0 0 0 22 43 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 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 M END > ZINC03459488 > -32.5658 > 7.07629e-05 > 1 > ZINC03459488-901 $$$$ ZINC03459563 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -1.4123 3.5165 2.5820 C 0 0 0 0 0 0 -0.7875 2.8826 1.3318 C 0 0 0 0 0 0 -1.5007 1.5717 0.9507 C 0 0 0 0 0 0 -0.8825 0.9355 -0.3044 C 0 0 0 0 0 0 -0.8896 1.9148 -1.4927 C 0 0 0 0 0 0 -0.1798 3.2301 -1.1162 C 0 0 0 0 0 0 -0.7965 3.8609 0.1422 C 0 0 0 0 0 0 -0.2433 1.2963 -2.6438 N 0 0 0 0 0 0 -0.5214 1.5745 -3.9236 C 0 0 0 0 0 0 -1.3774 2.3818 -4.2751 O 0 0 0 0 0 0 0.2479 0.7796 -4.9356 C 0 0 0 0 0 0 1.6121 0.4726 -4.7430 C 0 0 0 0 0 0 2.3265 -0.2457 -5.7217 C 0 0 0 0 0 0 1.6957 -0.6722 -6.9193 C 0 0 0 0 0 0 0.3239 -0.3567 -7.1056 C 0 0 0 0 0 0 -0.3842 0.3686 -6.1261 C 0 0 0 0 0 0 -0.5908 -0.8453 -8.5859 S 0 0 0 0 0 0 -0.0145 -2.0641 -9.1722 O 0 0 0 0 0 0 -2.0264 -0.7833 -8.2750 O 0 0 0 0 0 0 -0.2950 0.4486 -9.6795 N 0 0 2 0 0 0 1.0328 0.6466 -10.2640 C 0 0 0 0 0 0 1.8535 1.6682 -9.4495 C 0 0 0 0 0 0 2.2061 2.8053 -10.4136 C 0 0 0 0 0 0 1.1508 2.7310 -11.5142 C 0 0 0 0 0 0 0.8938 1.2341 -11.6758 C 0 0 0 0 0 0 2.3706 -1.3470 -7.9152 O 0 0 0 0 0 0 3.6976 -1.7882 -7.6718 C 0 0 0 0 0 0 -2.4576 3.7795 2.4158 H 0 0 0 0 0 0 -1.3730 2.8339 3.4316 H 0 0 0 0 0 0 -0.8832 4.4259 2.8687 H 0 0 0 0 0 0 0.2518 2.6469 1.5681 H 0 0 0 0 0 0 -2.5601 1.7647 0.7744 H 0 0 0 0 0 0 -1.4521 0.8645 1.7797 H 0 0 0 0 0 0 -1.4352 0.0306 -0.5618 H 0 0 0 0 0 0 0.1385 0.6234 -0.0804 H 0 0 0 0 0 0 -1.9298 2.1370 -1.7442 H 0 0 0 0 0 0 0.8820 3.0478 -0.9455 H 0 0 0 0 0 0 -0.2428 3.9385 -1.9439 H 0 0 0 0 0 0 -0.2499 4.7691 0.3993 H 0 0 0 0 0 0 -1.8201 4.1709 -0.0747 H 0 0 0 0 0 0 0.4361 0.5742 -2.4692 H 0 0 0 0 0 0 2.1278 0.8038 -3.8528 H 0 0 0 0 0 0 3.3702 -0.4451 -5.5334 H 0 0 0 0 0 0 -1.4256 0.6087 -6.2909 H 0 0 0 0 0 0 -0.7765 1.2987 -9.3961 H 0 0 0 0 0 0 1.5443 -0.3169 -10.3187 H 0 0 0 0 0 0 1.2801 2.0629 -8.6096 H 0 0 0 0 0 0 2.7551 1.2166 -9.0332 H 0 0 0 0 0 0 3.1926 2.6266 -10.8439 H 0 0 0 0 0 0 2.2322 3.7788 -9.9226 H 0 0 0 0 0 0 1.4742 3.2041 -12.4421 H 0 0 0 0 0 0 0.2364 3.2280 -11.1872 H 0 0 0 0 0 0 1.6633 0.8053 -12.3198 H 0 0 0 0 0 0 -0.0681 1.0186 -12.1442 H 0 0 0 0 0 0 4.0417 -2.3710 -8.5263 H 0 0 0 0 0 0 4.3811 -0.9470 -7.5513 H 0 0 0 0 0 0 3.7515 -2.4312 -6.7922 H 0 0 0 0 0 0 1 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 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 4 35 1 0 0 0 5 6 1 0 0 0 5 8 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 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 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 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 25 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 M END > ZINC03459563 > 19.1538 > 9.94873e-05 > 1 > 20_S_17_21_45 > 20_S_17_21_45 > ZINC03459563-902 $$$$ ZINC03461422 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -11.2124 2.3876 -0.7327 C 0 0 0 0 0 0 -10.6049 2.5030 0.6711 C 0 0 0 0 0 0 -9.2063 2.2619 0.6334 O 0 0 0 0 0 0 -8.7214 1.0163 0.7906 C 0 0 0 0 0 0 -9.4291 0.0237 0.9754 O 0 0 0 0 0 0 -7.2267 0.9571 0.7199 C 0 0 0 0 0 0 -6.2555 1.9895 0.4512 C 0 0 0 0 0 0 -5.0086 1.4073 0.5155 C 0 0 0 0 0 0 -5.2059 0.0715 0.7996 N 0 0 0 0 0 0 -4.4730 -0.6158 0.9061 H 0 0 0 0 0 0 -6.5436 -0.2202 0.9264 C 0 0 0 0 0 0 -6.9821 -1.6185 1.2380 C 0 0 0 0 0 0 -3.6404 1.9297 0.3476 C 0 0 0 0 0 0 -3.4168 3.1173 0.1105 O 0 0 0 0 0 0 -2.4695 0.9504 0.4808 C 0 0 0 0 0 0 -1.2323 1.6121 0.2671 O 0 0 0 0 0 0 -0.0988 0.9139 0.3726 C 0 0 0 0 0 0 -0.0743 -0.2847 0.6567 O 0 0 0 0 0 0 1.1175 1.7358 0.1147 C 0 0 0 0 0 0 1.0344 3.1209 -0.1651 C 0 0 0 0 0 0 2.2029 3.8706 -0.3948 C 0 0 0 0 0 0 3.4625 3.2457 -0.3531 C 0 0 0 0 0 0 3.5664 1.8638 -0.0912 C 0 0 0 0 0 0 2.3882 1.1177 0.1531 C 0 0 0 0 0 0 4.8731 1.3058 -0.0466 N 0 0 0 0 0 0 5.2534 0.0258 -0.1990 C 0 0 0 0 0 0 4.4950 -0.9099 -0.4360 O 0 0 0 0 0 0 6.7483 -0.2396 -0.0854 C 0 0 0 0 0 0 -6.5646 3.4426 0.1551 C 0 0 0 0 0 0 -12.2789 2.6114 -0.7123 H 0 0 0 0 0 0 -10.7366 3.0834 -1.4239 H 0 0 0 0 0 0 -11.0920 1.3802 -1.1323 H 0 0 0 0 0 0 -11.1052 1.8275 1.3670 H 0 0 0 0 0 0 -10.7626 3.5116 1.0529 H 0 0 0 0 0 0 -7.5539 -1.6464 2.1661 H 0 0 0 0 0 0 -7.6189 -2.0094 0.4436 H 0 0 0 0 0 0 -6.1351 -2.2955 1.3488 H 0 0 0 0 0 0 -2.5897 0.1476 -0.2477 H 0 0 0 0 0 0 -2.4875 0.5090 1.4781 H 0 0 0 0 0 0 0.0777 3.6240 -0.2025 H 0 0 0 0 0 0 2.1307 4.9282 -0.6038 H 0 0 0 0 0 0 4.3467 3.8393 -0.5336 H 0 0 0 0 0 0 2.4430 0.0623 0.3796 H 0 0 0 0 0 0 5.6237 1.9675 0.0635 H 0 0 0 0 0 0 7.1238 0.0852 0.8848 H 0 0 0 0 0 0 6.9519 -1.3061 -0.1876 H 0 0 0 0 0 0 7.2915 0.2858 -0.8707 H 0 0 0 0 0 0 -7.2720 3.5155 -0.6708 H 0 0 0 0 0 0 -7.0089 3.9166 1.0302 H 0 0 0 0 0 0 -5.6849 4.0179 -0.1244 H 0 0 0 0 0 0 1 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 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 29 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 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 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 42 1 0 0 0 23 24 1 0 0 0 23 25 1 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 28 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 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03461422 > 12.7009 > 8.44136e-05 > 1 > ZINC03461422-903 $$$$ ZINC03461563 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.6143 -1.1753 -3.6089 C 0 0 0 0 0 0 2.6586 -1.2033 -2.4589 C 0 0 0 0 0 0 2.1248 -0.1685 -1.7498 C 0 0 0 0 0 0 1.2675 -0.7001 -0.7454 C 0 0 0 0 0 0 1.2876 -2.0704 -0.8763 C 0 0 0 0 0 0 2.1584 -2.3828 -1.9218 N 0 0 0 0 0 0 2.4945 -3.7235 -2.3913 C 0 0 0 0 0 0 1.4924 -4.2263 -3.4387 C 0 0 0 0 0 0 1.8745 -5.5275 -3.8560 O 0 0 0 0 0 0 0.9931 -6.0684 -4.8258 C 0 0 0 0 0 0 0.5635 -3.1343 -0.0969 C 0 0 0 0 0 0 0.4785 0.0334 0.2823 C 0 0 0 0 0 0 -0.2003 -0.5296 1.1448 O 0 0 0 0 0 0 0.5589 1.5600 0.2190 C 0 0 0 0 0 0 -0.2588 2.1418 1.2230 O 0 0 0 0 0 0 -0.3047 3.4718 1.3336 C 0 0 0 0 0 0 0.3374 4.2303 0.6058 O 0 0 0 0 0 0 -1.2077 3.9323 2.4268 C 0 0 0 0 0 0 -1.8859 3.0172 3.2673 C 0 0 0 0 0 0 -2.7228 3.4843 4.2976 C 0 0 0 0 0 0 -2.8953 4.8663 4.4954 C 0 0 0 0 0 0 -2.2415 5.7948 3.6591 C 0 0 0 0 0 0 -1.3897 5.3190 2.6332 C 0 0 0 0 0 0 -2.4477 7.1747 3.9309 N 0 0 0 0 0 0 -2.2952 8.2301 3.1131 C 0 0 0 0 0 0 -1.9607 8.1634 1.9339 O 0 0 0 0 0 0 -2.5931 9.5919 3.7254 C 0 0 0 0 0 0 3.2292 -1.7418 -4.4567 H 0 0 0 0 0 0 3.7854 -0.1529 -3.9464 H 0 0 0 0 0 0 4.5793 -1.5950 -3.3243 H 0 0 0 0 0 0 2.3393 0.8742 -1.9364 H 0 0 0 0 0 0 3.4998 -3.7186 -2.8109 H 0 0 0 0 0 0 2.5412 -4.4037 -1.5416 H 0 0 0 0 0 0 0.4856 -4.2476 -3.0191 H 0 0 0 0 0 0 1.4746 -3.5493 -4.2942 H 0 0 0 0 0 0 -0.0208 -6.1572 -4.4331 H 0 0 0 0 0 0 0.9674 -5.4514 -5.7250 H 0 0 0 0 0 0 1.3301 -7.0647 -5.1122 H 0 0 0 0 0 0 -0.4750 -2.8516 0.0747 H 0 0 0 0 0 0 0.5359 -4.0956 -0.6058 H 0 0 0 0 0 0 1.0315 -3.2813 0.8766 H 0 0 0 0 0 0 1.5964 1.8677 0.3556 H 0 0 0 0 0 0 0.2350 1.8947 -0.7672 H 0 0 0 0 0 0 -1.7687 1.9501 3.1354 H 0 0 0 0 0 0 -3.2333 2.7787 4.9370 H 0 0 0 0 0 0 -3.5430 5.2038 5.2911 H 0 0 0 0 0 0 -0.8588 6.0110 1.9948 H 0 0 0 0 0 0 -2.8070 7.3876 4.8467 H 0 0 0 0 0 0 -1.9565 9.7713 4.5916 H 0 0 0 0 0 0 -2.4061 10.3826 2.9980 H 0 0 0 0 0 0 -3.6370 9.6539 4.0325 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 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 12 1 0 0 0 5 6 1 0 0 0 5 11 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 1 0 0 0 10 36 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 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 42 1 0 0 0 14 43 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 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 24 1 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 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03461563 > 6.36375 > 5.91784e-05 > 1 > ZINC03461563-904 $$$$ ZINC03461576 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.2486 -10.6131 -9.1075 C 0 0 0 0 0 0 -0.2592 -10.3645 -7.6330 C 0 0 0 0 0 0 -0.2119 -9.1822 -6.9560 C 0 0 0 0 0 0 -0.2422 -9.4569 -5.5600 C 0 0 0 0 0 0 -0.3202 -10.8233 -5.4149 C 0 0 0 0 0 0 -0.3186 -11.3870 -6.6929 N 0 0 0 0 0 0 -0.3647 -12.8118 -7.0155 C 0 0 0 0 0 0 -1.8028 -13.3338 -7.1981 C 0 0 1 0 0 0 -2.3393 -12.7084 -7.9142 H 0 0 0 0 0 0 -1.8840 -14.7956 -7.6338 C 0 0 0 0 0 0 -3.2582 -15.2410 -7.1511 C 0 0 0 0 0 0 -3.7002 -14.1295 -6.1955 C 0 0 0 0 0 0 -2.5308 -13.3545 -5.9802 O 0 0 0 0 0 0 -0.3973 -11.6610 -4.1677 C 0 0 0 0 0 0 -0.1950 -8.4951 -4.4247 C 0 0 0 0 0 0 -0.1366 -8.8418 -3.2422 O 0 0 0 0 0 0 -0.2124 -7.0141 -4.8082 C 0 0 0 0 0 0 -0.2045 -6.2002 -3.6451 O 0 0 0 0 0 0 -0.1818 -4.8721 -3.7810 C 0 0 0 0 0 0 -0.1593 -4.3074 -4.8756 O 0 0 0 0 0 0 -0.1823 -4.1552 -2.4738 C 0 0 0 0 0 0 -0.1640 -4.8530 -1.2424 C 0 0 0 0 0 0 -0.1541 -4.1468 -0.0253 C 0 0 0 0 0 0 -0.1678 -2.7402 -0.0250 C 0 0 0 0 0 0 -0.2019 -2.0257 -1.2405 C 0 0 0 0 0 0 -0.1979 -2.7416 -2.4620 C 0 0 0 0 0 0 -0.1941 -0.6064 -1.1617 N 0 0 0 0 0 0 -0.5960 0.2948 -2.0741 C 0 0 0 0 0 0 -1.0817 0.0205 -3.1675 O 0 0 0 0 0 0 -0.4436 1.7560 -1.6742 C 0 0 0 0 0 0 -1.0983 -11.2238 -9.4117 H 0 0 0 0 0 0 -0.3053 -9.6741 -9.6585 H 0 0 0 0 0 0 0.6677 -11.1190 -9.4118 H 0 0 0 0 0 0 -0.1554 -8.2109 -7.4261 H 0 0 0 0 0 0 0.2034 -12.9785 -7.9298 H 0 0 0 0 0 0 0.1626 -13.3776 -6.2486 H 0 0 0 0 0 0 -1.7492 -14.9197 -8.7086 H 0 0 0 0 0 0 -1.1144 -15.3804 -7.1281 H 0 0 0 0 0 0 -3.1966 -16.2033 -6.6417 H 0 0 0 0 0 0 -3.9647 -15.3424 -7.9757 H 0 0 0 0 0 0 -4.0973 -14.5143 -5.2557 H 0 0 0 0 0 0 -4.4657 -13.5043 -6.6579 H 0 0 0 0 0 0 -1.1246 -11.2459 -3.4702 H 0 0 0 0 0 0 -0.7082 -12.6863 -4.3531 H 0 0 0 0 0 0 0.5682 -11.6880 -3.6630 H 0 0 0 0 0 0 -1.1037 -6.8083 -5.4022 H 0 0 0 0 0 0 0.6611 -6.7967 -5.4241 H 0 0 0 0 0 0 -0.1526 -5.9343 -1.2169 H 0 0 0 0 0 0 -0.1362 -4.6878 0.9098 H 0 0 0 0 0 0 -0.1610 -2.2176 0.9202 H 0 0 0 0 0 0 -0.1997 -2.2167 -3.4068 H 0 0 0 0 0 0 0.1066 -0.2228 -0.2811 H 0 0 0 0 0 0 -1.0585 1.9809 -0.8030 H 0 0 0 0 0 0 0.5968 1.9848 -1.4437 H 0 0 0 0 0 0 -0.7606 2.4063 -2.4901 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 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 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 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 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 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03461576 > 8_R_13_7_10_9 > 20.6022 > 0.000112773 > 1 > 8_R_13_7_10_9 > 8_R_13_7_10_9 > ZINC03461576-905 $$$$ ZINC03461579 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -8.8729 -10.8182 0.2691 C 0 0 0 0 0 0 -7.4081 -10.5345 0.3685 C 0 0 0 0 0 0 -6.7575 -9.3366 0.3559 C 0 0 0 0 0 0 -5.3606 -9.5772 0.4833 C 0 0 0 0 0 0 -5.1871 -10.9404 0.5598 C 0 0 0 0 0 0 -6.4504 -11.5335 0.5017 N 0 0 0 0 0 0 -6.7444 -12.9633 0.5739 C 0 0 0 0 0 0 -6.7829 -13.6332 -0.8131 C 0 0 2 0 0 0 -7.4563 -13.0848 -1.4745 H 0 0 0 0 0 0 -7.1841 -15.1068 -0.7819 C 0 0 0 0 0 0 -6.5673 -15.6767 -2.0525 C 0 0 0 0 0 0 -5.5939 -14.5907 -2.5184 C 0 0 0 0 0 0 -5.5021 -13.6953 -1.4211 O 0 0 0 0 0 0 -3.9251 -11.7496 0.6850 C 0 0 0 0 0 0 -4.2504 -8.5868 0.5362 C 0 0 0 0 0 0 -3.0725 -8.8962 0.7335 O 0 0 0 0 0 0 -4.6544 -7.1252 0.3335 C 0 0 0 0 0 0 -3.5150 -6.2812 0.4018 O 0 0 0 0 0 0 -3.6687 -4.9662 0.2293 C 0 0 0 0 0 0 -4.7593 -4.4393 0.0044 O 0 0 0 0 0 0 -2.3860 -4.2135 0.3344 C 0 0 0 0 0 0 -1.1523 -4.8725 0.5523 C 0 0 0 0 0 0 0.0428 -4.1342 0.6360 C 0 0 0 0 0 0 0.0178 -2.7335 0.5086 C 0 0 0 0 0 0 -1.2026 -2.0560 0.3067 C 0 0 0 0 0 0 -2.3999 -2.8054 0.2098 C 0 0 0 0 0 0 -1.1473 -0.6425 0.1674 N 0 0 0 0 0 0 -2.1208 0.2653 0.3528 C 0 0 0 0 0 0 -3.2646 0.0063 0.7149 O 0 0 0 0 0 0 -1.7291 1.7163 0.1089 C 0 0 0 0 0 0 -9.0861 -11.5195 -0.5372 H 0 0 0 0 0 0 -9.2538 -11.2362 1.2010 H 0 0 0 0 0 0 -9.4310 -9.9042 0.0655 H 0 0 0 0 0 0 -7.2463 -8.3769 0.2688 H 0 0 0 0 0 0 -6.0216 -13.4528 1.2251 H 0 0 0 0 0 0 -7.7053 -13.0948 1.0699 H 0 0 0 0 0 0 -6.7430 -15.5966 0.0873 H 0 0 0 0 0 0 -8.2646 -15.2449 -0.7338 H 0 0 0 0 0 0 -7.3202 -15.8718 -2.8169 H 0 0 0 0 0 0 -6.0492 -16.6136 -1.8448 H 0 0 0 0 0 0 -5.9936 -14.0591 -3.3836 H 0 0 0 0 0 0 -4.6147 -14.9886 -2.7863 H 0 0 0 0 0 0 -3.5134 -11.6658 1.6905 H 0 0 0 0 0 0 -4.0640 -12.8055 0.4658 H 0 0 0 0 0 0 -3.1686 -11.3928 -0.0138 H 0 0 0 0 0 0 -5.3741 -6.8432 1.1029 H 0 0 0 0 0 0 -5.1406 -7.0220 -0.6374 H 0 0 0 0 0 0 -1.1075 -5.9484 0.6530 H 0 0 0 0 0 0 0.9803 -4.6459 0.7986 H 0 0 0 0 0 0 0.9462 -2.1858 0.5768 H 0 0 0 0 0 0 -3.3446 -2.3114 0.0315 H 0 0 0 0 0 0 -0.2408 -0.2634 -0.0509 H 0 0 0 0 0 0 -2.5912 2.3692 0.2490 H 0 0 0 0 0 0 -0.9523 2.0261 0.8077 H 0 0 0 0 0 0 -1.3651 1.8501 -0.9096 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 8 1 0 0 0 7 35 1 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 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 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 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 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03461579 > 8_S_13_7_10_9 > 20.596 > 6.23035e-05 > 1 > 8_S_13_7_10_9 > 8_S_13_7_10_9 > ZINC03461579-906 $$$$ ZINC03463029 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -6.6823 -0.7888 4.1801 C 0 0 0 0 0 0 -6.8224 0.2289 3.0447 C 0 0 0 0 0 0 -5.5946 0.9171 2.8815 O 0 0 0 0 0 0 -5.4901 1.8670 1.9314 C 0 0 0 0 0 0 -6.4147 2.1785 1.1789 O 0 0 0 0 0 0 -4.1394 2.4999 1.8860 C 0 0 0 0 0 0 -3.8845 3.5196 0.9423 C 0 0 0 0 0 0 -2.6217 4.1398 0.8730 C 0 0 0 0 0 0 -1.5863 3.7545 1.7569 C 0 0 0 0 0 0 -1.8343 2.7276 2.6915 C 0 0 0 0 0 0 -3.0979 2.1087 2.7603 C 0 0 0 0 0 0 -0.2805 4.3162 1.7348 N 0 0 0 0 0 0 0.1291 5.4930 1.2320 C 0 0 0 0 0 0 -0.6129 6.3227 0.7060 O 0 0 0 0 0 0 1.6280 5.7792 1.3694 C 0 0 0 0 0 0 1.9608 7.0990 0.8329 N 0 0 0 0 0 0 2.0492 8.2058 1.5704 C 0 0 0 0 0 0 1.8455 8.3034 2.7805 O 0 0 0 0 0 0 2.4990 9.3605 0.6788 C 0 0 2 0 0 0 2.7024 8.6033 -0.5429 N 0 0 0 0 0 0 2.3876 7.3130 -0.4159 C 0 0 0 0 0 0 2.5052 6.4717 -1.3019 O 0 0 0 0 0 0 3.8261 9.9581 1.1893 C 0 0 0 0 0 0 1.3643 10.4115 0.5404 C 0 0 0 0 0 0 1.6553 11.6714 -0.3137 C 0 0 0 0 0 0 1.8801 11.3712 -1.8057 C 0 0 0 0 0 0 0.5148 12.6892 -0.1539 C 0 0 0 0 0 0 -5.9004 -1.5160 3.9602 H 0 0 0 0 0 0 -6.4300 -0.2958 5.1191 H 0 0 0 0 0 0 -7.6143 -1.3341 4.3284 H 0 0 0 0 0 0 -7.6181 0.9400 3.2722 H 0 0 0 0 0 0 -7.0898 -0.2772 2.1158 H 0 0 0 0 0 0 -4.6617 3.8334 0.2593 H 0 0 0 0 0 0 -2.4701 4.9052 0.1263 H 0 0 0 0 0 0 -1.0598 2.4077 3.3731 H 0 0 0 0 0 0 -3.2558 1.3305 3.4931 H 0 0 0 0 0 0 0.4296 3.7785 2.2034 H 0 0 0 0 0 0 1.9114 5.7134 2.4210 H 0 0 0 0 0 0 2.1885 5.0034 0.8452 H 0 0 0 0 0 0 3.0214 9.0061 -1.4083 H 0 0 0 0 0 0 4.5463 9.1812 1.4509 H 0 0 0 0 0 0 4.2952 10.5958 0.4404 H 0 0 0 0 0 0 3.6622 10.5609 2.0837 H 0 0 0 0 0 0 0.4608 9.9253 0.1655 H 0 0 0 0 0 0 1.1030 10.7438 1.5474 H 0 0 0 0 0 0 2.5556 12.1519 0.0705 H 0 0 0 0 0 0 1.9566 12.2928 -2.3839 H 0 0 0 0 0 0 2.8064 10.8242 -1.9733 H 0 0 0 0 0 0 1.0585 10.7880 -2.2237 H 0 0 0 0 0 0 0.3727 12.9655 0.8916 H 0 0 0 0 0 0 0.7219 13.6074 -0.7048 H 0 0 0 0 0 0 -0.4309 12.2886 -0.5215 H 0 0 0 0 0 0 1 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 16 1 0 0 0 15 38 1 0 0 0 15 39 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 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03463029 > 19_S_20_17_24_23 > -28.2701 > 9.90754e-05 > 1 > 19_S_20_17_24_23 > 19_S_20_17_24_23 > ZINC03463029-907 $$$$ ZINC03468405 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 2.2304 5.3528 2.5154 C 0 0 0 0 0 0 3.0826 4.0885 2.3544 C 0 0 0 0 0 0 2.6949 3.2935 1.1150 C 0 0 0 0 0 0 1.5926 2.4081 1.0677 C 0 0 0 0 0 0 1.3035 1.7672 -0.1760 C 0 0 0 0 0 0 2.1481 2.0328 -1.2947 C 0 0 0 0 0 0 1.9537 1.4464 -2.5762 C 0 0 0 0 0 0 2.8094 1.7507 -3.6507 C 0 0 0 0 0 0 3.8712 2.6493 -3.4667 C 0 0 0 0 0 0 4.0653 3.2378 -2.2058 C 0 0 0 0 0 0 3.2209 2.9446 -1.1177 C 0 0 0 0 0 0 3.4664 3.5563 0.0511 N 0 0 0 0 0 0 0.1327 0.8490 -0.3077 C 0 0 0 0 0 0 0.1945 -0.2988 -0.7513 O 0 0 0 0 0 0 -1.0059 1.4255 0.0908 O 0 0 0 0 0 0 -2.2170 0.6877 0.0410 C 0 0 0 0 0 0 -3.3092 1.4124 0.8425 C 0 0 0 0 0 0 -2.9378 2.2258 1.6997 O 0 0 0 0 0 0 -4.7599 1.1276 0.5518 C 0 0 0 0 0 0 -5.7295 2.0632 0.8394 C 0 0 0 0 0 0 -7.0819 1.8394 0.5684 N 0 0 0 0 0 0 -7.5214 0.6102 0.0290 C 0 0 0 0 0 0 -8.7206 0.3738 -0.1382 O 0 0 0 0 0 0 -6.5346 -0.3289 -0.3021 N 0 0 0 0 0 0 -5.1578 -0.1519 -0.0671 C 0 0 0 0 0 0 -4.3738 -1.0619 -0.3528 O 0 0 0 0 0 0 -6.9478 -1.5958 -0.8798 C 0 0 0 0 0 0 -8.1396 2.7997 0.8286 C 0 0 0 0 0 0 -5.4310 3.2925 1.4198 N 0 0 0 0 0 0 0.7379 2.1616 2.3161 C 0 0 0 0 0 0 1.1746 5.1047 2.6239 H 0 0 0 0 0 0 2.5358 5.9216 3.3931 H 0 0 0 0 0 0 2.3326 5.9990 1.6430 H 0 0 0 0 0 0 3.0495 3.4698 3.2485 H 0 0 0 0 0 0 4.1293 4.3849 2.2677 H 0 0 0 0 0 0 1.1537 0.7488 -2.7698 H 0 0 0 0 0 0 2.6508 1.2914 -4.6173 H 0 0 0 0 0 0 4.5332 2.8880 -4.2869 H 0 0 0 0 0 0 4.8760 3.9328 -2.0533 H 0 0 0 0 0 0 -2.5224 0.5746 -0.9997 H 0 0 0 0 0 0 -2.0709 -0.3064 0.4664 H 0 0 0 0 0 0 -6.8867 -2.3415 -0.0860 H 0 0 0 0 0 0 -7.9605 -1.5322 -1.2786 H 0 0 0 0 0 0 -6.2734 -1.8344 -1.7043 H 0 0 0 0 0 0 -8.8461 2.7857 -0.0042 H 0 0 0 0 0 0 -8.6163 2.5038 1.7641 H 0 0 0 0 0 0 -7.7287 3.8050 0.8888 H 0 0 0 0 0 0 -4.4947 3.4204 1.8017 H 0 0 0 0 0 0 -6.1483 3.8405 1.8706 H 0 0 0 0 0 0 1.2512 2.3745 3.2497 H 0 0 0 0 0 0 -0.1570 2.7846 2.2852 H 0 0 0 0 0 0 0.4246 1.1202 2.3901 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 12 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 13 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 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 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 28 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 42 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 28 47 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 30 52 1 0 0 0 M END > ZINC03468405 > 2.49965 > 0.000100742 > 1 > ZINC03468405-908 $$$$ ZINC03469215 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.0403 0.6115 -0.1842 C 0 0 0 0 0 0 -0.6148 1.5952 0.8425 C 0 0 0 0 0 0 -1.9861 1.2632 1.1954 N 0 0 0 0 0 0 -2.4254 0.4995 2.2262 C 0 0 0 0 0 0 -3.7451 0.3560 2.3279 N 0 0 0 0 0 0 -4.2099 1.0902 1.2555 C 0 0 0 0 0 0 -3.1345 1.6728 0.5256 C 0 0 0 0 0 0 -3.3631 2.4645 -0.6155 C 0 0 0 0 0 0 -4.6888 2.6885 -1.0423 C 0 0 0 0 0 0 -5.7770 2.1333 -0.3218 C 0 0 0 0 0 0 -5.5250 1.3289 0.8128 C 0 0 0 0 0 0 -7.1959 2.3467 -0.7656 C 0 0 0 0 0 0 -8.0439 1.4691 -0.6121 O 0 0 0 0 0 0 -7.4566 3.5686 -1.2515 N 0 0 0 0 0 0 -8.6702 3.9655 -1.7051 N 0 0 0 0 0 0 -8.7859 5.1789 -2.1113 C 0 0 0 0 0 0 -10.0591 5.7119 -2.6227 C 0 0 0 0 0 0 -11.2217 4.9097 -2.6838 C 0 0 0 0 0 0 -12.4360 5.4402 -3.1791 C 0 0 0 0 0 0 -12.4680 6.7800 -3.6105 C 0 0 0 0 0 0 -11.3216 7.6022 -3.5593 C 0 0 0 0 0 0 -10.1156 7.0527 -3.0599 C 0 0 0 0 0 0 -11.4495 8.9025 -4.0037 O 0 0 0 0 0 0 -10.3151 9.7531 -3.9539 C 0 0 0 0 0 0 -13.6504 7.2640 -4.0832 O 0 0 0 0 0 0 -13.6174 4.7318 -3.2749 O 0 0 0 0 0 0 -13.6210 3.3786 -2.8410 C 0 0 0 0 0 0 -1.4828 -0.1434 3.1898 C 0 0 0 0 0 0 -0.0304 -0.4074 0.2036 H 0 0 0 0 0 0 0.9843 0.8765 -0.4460 H 0 0 0 0 0 0 -0.6277 0.6119 -1.1031 H 0 0 0 0 0 0 -0.0001 1.6116 1.7428 H 0 0 0 0 0 0 -0.5957 2.6095 0.4420 H 0 0 0 0 0 0 -2.5284 2.8768 -1.1610 H 0 0 0 0 0 0 -4.8619 3.2683 -1.9387 H 0 0 0 0 0 0 -6.3500 0.8817 1.3481 H 0 0 0 0 0 0 -6.7152 4.2495 -1.2680 H 0 0 0 0 0 0 -7.9264 5.8509 -2.0842 H 0 0 0 0 0 0 -11.1652 3.8859 -2.3454 H 0 0 0 0 0 0 -9.2198 7.6512 -3.0062 H 0 0 0 0 0 0 -10.5888 10.7371 -4.3343 H 0 0 0 0 0 0 -9.9587 9.8831 -2.9312 H 0 0 0 0 0 0 -9.5043 9.3732 -4.5767 H 0 0 0 0 0 0 -14.2948 6.5721 -4.0377 H 0 0 0 0 0 0 -13.3705 3.2978 -1.7823 H 0 0 0 0 0 0 -14.6181 2.9595 -2.9755 H 0 0 0 0 0 0 -12.9275 2.7705 -3.4236 H 0 0 0 0 0 0 -0.9777 0.6170 3.7848 H 0 0 0 0 0 0 -2.0259 -0.8052 3.8652 H 0 0 0 0 0 0 -0.7387 -0.7337 2.6558 H 0 0 0 0 0 0 1 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 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 34 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 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 16 2 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 26 1 0 0 0 20 21 2 0 0 0 20 25 1 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 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 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 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03469215 > 13.521 > 5.92556e-05 > 1 > ZINC03469215-909 $$$$ ZINC03470021 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -6.4441 -8.6319 -7.2077 C 0 0 0 0 0 0 -7.8652 -8.0635 -7.1520 C 0 0 0 0 0 0 -7.8464 -6.8202 -6.4698 O 0 0 0 0 0 0 -8.9970 -6.1553 -6.3092 C 0 0 0 0 0 0 -10.1023 -6.5222 -6.7025 O 0 0 0 0 0 0 -8.6763 -5.0405 -5.6455 N 0 0 0 0 0 0 -9.4817 -4.0465 -5.2334 C 0 0 0 0 0 0 -10.6968 -3.9901 -5.4085 O 0 0 0 0 0 0 -8.7992 -2.8956 -4.4934 C 0 0 0 0 0 0 -7.4667 -3.2578 -4.1356 O 0 0 0 0 0 0 -6.6847 -2.3633 -3.5109 C 0 0 0 0 0 0 -7.0518 -1.2209 -3.2374 O 0 0 0 0 0 0 -5.3297 -2.8968 -3.1954 C 0 0 0 0 0 0 -4.9584 -4.2306 -3.4894 C 0 0 0 0 0 0 -3.6668 -4.6928 -3.1745 C 0 0 0 0 0 0 -2.7342 -3.8329 -2.5647 C 0 0 0 0 0 0 -3.0882 -2.4954 -2.2617 C 0 0 0 0 0 0 -4.3841 -2.0454 -2.5814 C 0 0 0 0 0 0 -2.2463 -1.5817 -1.6666 O 0 0 0 0 0 0 -0.9257 -1.9864 -1.3309 C 0 0 0 0 0 0 -0.1463 -0.8621 -0.7050 C 0 0 0 0 0 0 1.0554 -0.9620 0.0522 C 0 0 0 0 0 0 1.4926 0.2200 0.4466 N 0 0 0 0 0 0 0.5792 1.1517 -0.0534 O 0 0 0 0 0 0 -0.3846 0.4856 -0.7382 C 0 0 0 0 0 0 -1.4531 1.3211 -1.3563 C 0 0 0 0 0 0 1.8270 -2.1917 0.4283 C 0 0 0 0 0 0 -6.4315 -9.5894 -7.7287 H 0 0 0 0 0 0 -5.7713 -7.9558 -7.7356 H 0 0 0 0 0 0 -6.0456 -8.7917 -6.2057 H 0 0 0 0 0 0 -8.5294 -8.7587 -6.6360 H 0 0 0 0 0 0 -8.2562 -7.9257 -8.1613 H 0 0 0 0 0 0 -7.7042 -4.9300 -5.4152 H 0 0 0 0 0 0 -9.3812 -2.6534 -3.6022 H 0 0 0 0 0 0 -8.8028 -2.0158 -5.1394 H 0 0 0 0 0 0 -5.6537 -4.9148 -3.9531 H 0 0 0 0 0 0 -3.3892 -5.7124 -3.4001 H 0 0 0 0 0 0 -1.7551 -4.2261 -2.3392 H 0 0 0 0 0 0 -4.6510 -1.0239 -2.3475 H 0 0 0 0 0 0 -0.4158 -2.3327 -2.2310 H 0 0 0 0 0 0 -0.9770 -2.8331 -0.6446 H 0 0 0 0 0 0 -2.4072 1.1519 -0.8579 H 0 0 0 0 0 0 -1.2140 2.3819 -1.2816 H 0 0 0 0 0 0 -1.5735 1.0737 -2.4106 H 0 0 0 0 0 0 1.9275 -2.8661 -0.4213 H 0 0 0 0 0 0 2.8314 -1.9425 0.7723 H 0 0 0 0 0 0 1.3264 -2.7322 1.2311 H 0 0 0 0 0 0 1 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 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 19 1 0 0 0 18 39 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 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 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 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03470021 > -49.2487 > 6.78069e-05 > 1 > ZINC03470021-910 $$$$ ZINC03470577 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.0127 0.2612 5.6884 C 0 0 0 0 0 0 -1.4858 -0.5448 4.4920 C 0 0 0 0 0 0 -1.5494 -2.0554 4.7477 C 0 0 0 0 0 0 -2.2764 -0.2669 3.3437 O 0 0 0 0 0 0 -1.9401 0.7290 2.4889 C 0 0 0 0 0 0 -0.9604 1.4548 2.6650 O 0 0 0 0 0 0 -2.8768 0.8306 1.3220 C 0 0 0 0 0 0 -4.1682 0.2562 1.4358 C 0 0 0 0 0 0 -5.0919 0.3273 0.3790 C 0 0 0 0 0 0 -4.7401 0.9789 -0.8130 C 0 0 0 0 0 0 -3.4639 1.5512 -0.9422 C 0 0 0 0 0 0 -2.5179 1.4863 0.1045 C 0 0 0 0 0 0 -1.2008 2.1116 -0.1462 C 0 0 0 0 0 0 -1.1417 3.5218 -0.1292 C 0 0 0 0 0 0 0.0716 4.2054 -0.3230 C 0 0 0 0 0 0 1.2670 3.4901 -0.5418 C 0 0 0 0 0 0 1.2141 2.0792 -0.5696 C 0 0 0 0 0 0 -0.0022 1.3766 -0.3813 C 0 0 0 0 0 0 0.0211 -0.1182 -0.4239 C 0 0 0 0 0 0 -0.9258 -0.8217 -0.7772 O 0 0 0 0 0 0 1.2019 -0.6215 0.0019 O 0 0 0 0 0 0 1.4042 -2.0246 0.0976 C 0 0 0 0 0 0 2.8930 -2.2980 -0.1465 C 0 0 0 0 0 0 0.9489 -2.5145 1.4812 C 0 0 0 0 0 0 2.5465 4.2025 -0.7404 N 0 3 0 0 0 0 3.5585 3.5356 -0.9331 O 0 0 0 0 0 0 2.5381 5.4292 -0.7080 O 0 5 0 0 0 0 -6.3061 -0.2215 0.5102 N 0 0 0 0 0 0 -1.4335 0.0513 6.5878 H 0 0 0 0 0 0 -1.9450 1.3330 5.4988 H 0 0 0 0 0 0 -3.0563 0.0250 5.8983 H 0 0 0 0 0 0 -0.4431 -0.2790 4.3091 H 0 0 0 0 0 0 -1.1695 -2.6127 3.8914 H 0 0 0 0 0 0 -0.9487 -2.3323 5.6142 H 0 0 0 0 0 0 -2.5729 -2.3841 4.9302 H 0 0 0 0 0 0 -4.4650 -0.2383 2.3490 H 0 0 0 0 0 0 -5.4371 1.0452 -1.6352 H 0 0 0 0 0 0 -3.2011 2.0419 -1.8678 H 0 0 0 0 0 0 -2.0438 4.0888 0.0524 H 0 0 0 0 0 0 0.0829 5.2855 -0.2951 H 0 0 0 0 0 0 2.1293 1.5317 -0.7450 H 0 0 0 0 0 0 0.8340 -2.5430 -0.6754 H 0 0 0 0 0 0 3.5159 -1.7925 0.5922 H 0 0 0 0 0 0 3.1100 -3.3651 -0.0947 H 0 0 0 0 0 0 3.1965 -1.9473 -1.1333 H 0 0 0 0 0 0 -0.1160 -2.3318 1.6285 H 0 0 0 0 0 0 1.1156 -3.5860 1.5923 H 0 0 0 0 0 0 1.4879 -2.0049 2.2804 H 0 0 0 0 0 0 -6.5007 -0.8445 1.2802 H 0 0 0 0 0 0 -6.9014 -0.3301 -0.2979 H 0 0 0 0 0 0 1 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 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 36 1 0 0 0 9 10 1 0 0 0 9 28 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 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 25 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 22 23 1 0 0 0 22 24 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03470577 > 9.97436 > 7.23136e-05 > 1 > ZINC03470577-911 $$$$ ZINC03472808 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -4.6448 -2.5279 3.9799 C 0 0 0 0 0 0 -5.1180 -1.7755 2.7241 C 0 0 1 0 0 0 -6.0272 -1.2326 2.9912 H 0 0 0 0 0 0 -4.0768 -0.7549 2.2120 C 0 0 0 0 0 0 -2.9544 -0.7100 2.7140 O 0 0 0 0 0 0 -4.4777 0.0550 1.2199 N 0 0 0 0 0 0 -3.7145 0.9754 0.4601 C 0 0 0 0 0 0 -2.6232 1.7014 0.9905 C 0 0 0 0 0 0 -1.9093 2.6172 0.1860 C 0 0 0 0 0 0 -2.3113 2.7995 -1.1566 C 0 0 0 0 0 0 -3.4064 2.0886 -1.6849 C 0 0 0 0 0 0 -4.1205 1.1715 -0.8774 C 0 0 0 0 0 0 -5.2035 0.4371 -1.3157 O 0 0 0 0 0 0 -5.5596 0.5116 -2.6880 C 0 0 0 0 0 0 -0.7683 3.3749 0.7388 N 0 3 0 0 0 0 -0.4969 3.2357 1.9266 O 0 0 0 0 0 0 -0.1483 4.1164 -0.0174 O 0 5 0 0 0 0 -5.3889 -2.7535 1.7161 O 0 0 0 0 0 0 -6.2564 -2.5098 0.7081 C 0 0 0 0 0 0 -6.8893 -1.4570 0.6041 O 0 0 0 0 0 0 -6.3439 -3.6237 -0.2760 C 0 0 0 0 0 0 -5.6135 -4.8220 -0.1158 C 0 0 0 0 0 0 -5.7120 -5.8486 -1.0728 C 0 0 0 0 0 0 -6.5419 -5.6984 -2.2109 C 0 0 0 0 0 0 -7.2775 -4.5030 -2.3797 C 0 0 0 0 0 0 -7.1723 -3.4756 -1.4096 C 0 0 0 0 0 0 -8.0680 -4.4085 -3.5067 O 0 0 0 0 0 0 -8.8452 -3.2360 -3.6950 C 0 0 0 0 0 0 -6.6815 -6.6638 -3.1867 O 0 0 0 0 0 0 -5.9577 -7.8767 -3.0485 C 0 0 0 0 0 0 -3.7447 -3.1096 3.7769 H 0 0 0 0 0 0 -4.4143 -1.8346 4.7896 H 0 0 0 0 0 0 -5.4120 -3.2136 4.3385 H 0 0 0 0 0 0 -5.3941 -0.1503 0.8349 H 0 0 0 0 0 0 -2.3248 1.5660 2.0199 H 0 0 0 0 0 0 -1.7787 3.4960 -1.7884 H 0 0 0 0 0 0 -3.6793 2.2676 -2.7135 H 0 0 0 0 0 0 -6.3907 -0.1675 -2.8792 H 0 0 0 0 0 0 -5.8845 1.5162 -2.9613 H 0 0 0 0 0 0 -4.7330 0.2095 -3.3325 H 0 0 0 0 0 0 -4.9682 -4.9688 0.7387 H 0 0 0 0 0 0 -5.1354 -6.7458 -0.9100 H 0 0 0 0 0 0 -7.7229 -2.5539 -1.5209 H 0 0 0 0 0 0 -9.4179 -3.3301 -4.6175 H 0 0 0 0 0 0 -9.5558 -3.0930 -2.8798 H 0 0 0 0 0 0 -8.2151 -2.3505 -3.7876 H 0 0 0 0 0 0 -4.8813 -7.7004 -3.0415 H 0 0 0 0 0 0 -6.2446 -8.4113 -2.1420 H 0 0 0 0 0 0 -6.1792 -8.5247 -3.8964 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 18 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 15 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 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 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 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 29 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 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03472808 > 2_S_18_4_1_3 > -3.46353 > 0.000112242 > 1 > 2_S_18_4_1_3 > 2_S_18_4_1_3 > ZINC03472808-912 $$$$ ZINC03472811 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -1.5803 -4.1950 3.4550 C 0 0 0 0 0 0 -2.1309 -3.7638 2.0845 C 0 0 2 0 0 0 -3.1390 -3.3755 2.2446 H 0 0 0 0 0 0 -2.2163 -4.9352 1.0802 C 0 0 0 0 0 0 -1.7385 -6.0324 1.3660 O 0 0 0 0 0 0 -2.8360 -4.6768 -0.0817 N 0 0 0 0 0 0 -2.9395 -5.4929 -1.2350 C 0 0 0 0 0 0 -3.0215 -6.9035 -1.1815 C 0 0 0 0 0 0 -3.1383 -7.6628 -2.3670 C 0 0 0 0 0 0 -3.1791 -6.9853 -3.6067 C 0 0 0 0 0 0 -3.1115 -5.5798 -3.6636 C 0 0 0 0 0 0 -2.9946 -4.8206 -2.4747 C 0 0 0 0 0 0 -2.9238 -3.4428 -2.4421 O 0 0 0 0 0 0 -2.8466 -2.7408 -3.6737 C 0 0 0 0 0 0 -3.2227 -9.1364 -2.3122 N 0 3 0 0 0 0 -3.2517 -9.6780 -1.2123 O 0 0 0 0 0 0 -3.2676 -9.7510 -3.3735 O 0 5 0 0 0 0 -1.2678 -2.7413 1.5792 O 0 0 0 0 0 0 -1.7032 -1.8251 0.6854 C 0 0 0 0 0 0 -2.8641 -1.7863 0.2722 O 0 0 0 0 0 0 -0.6352 -0.8935 0.2289 C 0 0 0 0 0 0 0.6814 -0.9595 0.7361 C 0 0 0 0 0 0 1.6680 -0.0701 0.2723 C 0 0 0 0 0 0 1.3593 0.9033 -0.7094 C 0 0 0 0 0 0 0.0442 0.9778 -1.2226 C 0 0 0 0 0 0 -0.9425 0.0783 -0.7480 C 0 0 0 0 0 0 -0.2011 1.9426 -2.1782 O 0 0 0 0 0 0 -1.5171 2.0682 -2.6945 C 0 0 0 0 0 0 2.2790 1.8026 -1.2084 O 0 0 0 0 0 0 3.6089 1.7563 -0.7148 C 0 0 0 0 0 0 -0.5626 -4.5782 3.3697 H 0 0 0 0 0 0 -1.5648 -3.3578 4.1523 H 0 0 0 0 0 0 -2.1937 -4.9823 3.8947 H 0 0 0 0 0 0 -3.0997 -3.7075 -0.2273 H 0 0 0 0 0 0 -2.9993 -7.4171 -0.2313 H 0 0 0 0 0 0 -3.2688 -7.5479 -4.5251 H 0 0 0 0 0 0 -3.1538 -5.1082 -4.6333 H 0 0 0 0 0 0 -2.7373 -1.6751 -3.4717 H 0 0 0 0 0 0 -1.9816 -3.0551 -4.2595 H 0 0 0 0 0 0 -3.7532 -2.8734 -4.2654 H 0 0 0 0 0 0 0.9525 -1.6920 1.4832 H 0 0 0 0 0 0 2.6600 -0.1577 0.6869 H 0 0 0 0 0 0 -1.9517 0.1160 -1.1288 H 0 0 0 0 0 0 -1.8328 1.1587 -3.2073 H 0 0 0 0 0 0 -2.2332 2.3093 -1.9078 H 0 0 0 0 0 0 -1.5409 2.8804 -3.4209 H 0 0 0 0 0 0 4.2012 2.5269 -1.2081 H 0 0 0 0 0 0 3.6432 1.9512 0.3579 H 0 0 0 0 0 0 4.0791 0.7948 -0.9250 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 18 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 15 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 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 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 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 29 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 30 1 0 0 0 30 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03472811 > 2_R_18_4_1_3 > -3.46353 > 4.81611e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03472811-913 $$$$ ZINC03474605 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -8.4955 -1.3096 0.0191 C 0 0 0 0 0 0 -7.2630 -0.4212 0.0951 C 0 0 0 0 0 0 -6.1049 -0.9427 0.7102 C 0 0 0 0 0 0 -4.9435 -0.1597 0.8355 C 0 0 0 0 0 0 -4.9145 1.1629 0.3463 C 0 0 0 0 0 0 -6.0751 1.6832 -0.2644 C 0 0 0 0 0 0 -7.2499 0.9103 -0.4094 C 0 0 0 0 0 0 -8.4169 1.5267 -1.0761 N 0 3 0 0 0 0 -8.6023 2.7267 -0.8986 O 0 0 0 0 0 0 -9.1256 0.8304 -1.7953 O 0 5 0 0 0 0 -3.7031 1.9919 0.4916 C 0 0 0 0 0 0 -3.7716 3.3028 0.7932 C 0 0 0 0 0 0 -2.5161 1.3218 0.2409 N 0 0 0 0 0 0 -1.2701 1.9389 0.2648 N 0 0 0 0 0 0 -0.1800 1.2869 -0.1548 C 0 0 0 0 0 0 -0.2171 0.1176 -0.5379 O 0 0 0 0 0 0 1.1134 2.0393 -0.0580 C 0 0 0 0 0 0 1.1687 3.4258 -0.3223 C 0 0 0 0 0 0 2.3962 4.1261 -0.2396 C 0 0 0 0 0 0 3.5692 3.4163 0.1012 C 0 0 0 0 0 0 3.5352 2.0254 0.3525 C 0 0 0 0 0 0 2.2978 1.3446 0.2616 C 0 0 0 0 0 0 4.7270 1.4087 0.6741 O 0 0 0 0 0 0 4.7179 0.0125 0.9306 C 0 0 0 0 0 0 4.7547 4.0974 0.1988 O 0 0 0 0 0 0 5.5385 4.0228 -0.9795 C 0 0 0 0 0 0 2.5264 5.4781 -0.4828 O 0 0 0 0 0 0 1.3725 6.2179 -0.8504 C 0 0 0 0 0 0 -8.6558 -1.6523 -1.0037 H 0 0 0 0 0 0 -8.3936 -2.1903 0.6537 H 0 0 0 0 0 0 -9.3852 -0.7713 0.3478 H 0 0 0 0 0 0 -6.1020 -1.9503 1.1013 H 0 0 0 0 0 0 -4.0773 -0.5783 1.3281 H 0 0 0 0 0 0 -6.0668 2.6923 -0.6502 H 0 0 0 0 0 0 -4.7235 3.7838 0.9680 H 0 0 0 0 0 0 -2.8964 3.9273 0.8786 H 0 0 0 0 0 0 -2.5177 0.3674 -0.1082 H 0 0 0 0 0 0 -1.2377 2.8698 0.6487 H 0 0 0 0 0 0 0.2618 3.9390 -0.6009 H 0 0 0 0 0 0 2.2290 0.2815 0.4391 H 0 0 0 0 0 0 5.7299 -0.3151 1.1685 H 0 0 0 0 0 0 4.0838 -0.2323 1.7837 H 0 0 0 0 0 0 4.3860 -0.5513 0.0578 H 0 0 0 0 0 0 6.4511 4.6037 -0.8477 H 0 0 0 0 0 0 5.8252 2.9950 -1.2056 H 0 0 0 0 0 0 5.0006 4.4320 -1.8359 H 0 0 0 0 0 0 1.6506 7.2598 -1.0088 H 0 0 0 0 0 0 0.9410 5.8475 -1.7813 H 0 0 0 0 0 0 0.6168 6.1950 -0.0643 H 0 0 0 0 0 0 1 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 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 11 12 2 0 0 0 11 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 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 27 1 0 0 0 20 21 2 0 0 0 20 25 1 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 41 1 0 0 0 24 42 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 26 46 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 CHG 2 8 1 10 -1 M END > ZINC03474605 > 24.5821 > 9.26077e-05 > 1 > ZINC03474605-914 $$$$ ZINC03479778 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.6985 7.3116 3.1473 C 0 0 0 0 0 0 -2.2512 8.0247 1.8895 C 0 0 0 0 0 0 -1.8644 9.4104 1.7687 C 0 0 0 0 0 0 -1.5769 9.6542 0.4437 C 0 0 0 0 0 0 -1.7450 8.4618 -0.2200 N 0 0 0 0 0 0 -1.5981 8.3058 -1.2089 H 0 0 0 0 0 0 -2.1441 7.4644 0.6375 C 0 0 0 0 0 0 -2.3619 6.1125 0.1067 C 0 0 0 0 0 0 -2.6572 5.1454 0.8112 O 0 0 0 0 0 0 -2.1924 6.0432 -1.2358 O 0 0 0 0 0 0 -2.3470 4.8112 -1.9425 C 0 0 1 0 0 0 -3.2050 4.2568 -1.5557 H 0 0 0 0 0 0 -2.6457 5.1533 -3.4125 C 0 0 0 0 0 0 -1.0859 3.9341 -1.7814 C 0 0 0 0 0 0 -0.2737 3.8538 -2.7020 O 0 0 0 0 0 0 -0.9565 3.3015 -0.6022 N 0 0 0 0 0 0 0.0765 2.4436 -0.1415 C 0 0 0 0 0 0 0.9621 1.7485 -0.9982 C 0 0 0 0 0 0 1.9527 0.9010 -0.4640 C 0 0 0 0 0 0 2.0729 0.7252 0.9347 C 0 0 0 0 0 0 1.1772 1.4116 1.7846 C 0 0 0 0 0 0 0.1871 2.2594 1.2517 C 0 0 0 0 0 0 3.1101 -0.1632 1.5345 C 0 0 0 0 0 0 3.2239 -0.3514 2.7447 O 0 0 0 0 0 0 4.0757 -0.8696 0.5894 C 0 0 0 0 0 0 -1.1431 10.8779 -0.3033 C 0 0 0 0 0 0 -1.7729 10.5001 2.7896 C 0 0 0 0 0 0 -1.7239 11.6946 2.4973 O 0 0 0 0 0 0 -1.7001 10.1005 4.2564 C 0 0 0 0 0 0 -1.8385 7.0512 3.7642 H 0 0 0 0 0 0 -3.3728 7.9391 3.7282 H 0 0 0 0 0 0 -3.2421 6.3952 2.9231 H 0 0 0 0 0 0 -2.7575 4.2484 -4.0108 H 0 0 0 0 0 0 -3.5681 5.7266 -3.5019 H 0 0 0 0 0 0 -1.8413 5.7432 -3.8538 H 0 0 0 0 0 0 -1.6520 3.5628 0.0869 H 0 0 0 0 0 0 0.8974 1.8455 -2.0718 H 0 0 0 0 0 0 2.6113 0.3920 -1.1517 H 0 0 0 0 0 0 1.2479 1.2900 2.8569 H 0 0 0 0 0 0 -0.4822 2.7728 1.9275 H 0 0 0 0 0 0 4.6334 -0.1406 0.0023 H 0 0 0 0 0 0 4.7865 -1.4678 1.1591 H 0 0 0 0 0 0 3.5318 -1.5310 -0.0841 H 0 0 0 0 0 0 -1.9212 11.6415 -0.2770 H 0 0 0 0 0 0 -0.2438 11.3048 0.1417 H 0 0 0 0 0 0 -0.9249 10.6588 -1.3486 H 0 0 0 0 0 0 -1.2648 10.9113 4.8398 H 0 0 0 0 0 0 -2.6975 9.8976 4.6428 H 0 0 0 0 0 0 -1.0758 9.2170 4.3809 H 0 0 0 0 0 0 1 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 27 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 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 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 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 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 24 2 0 0 0 23 25 1 0 0 0 25 41 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 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 29 49 1 0 0 0 M END > ZINC03479778 > 11_S_10_14_13_12 > 14.0213 > 9.8685e-05 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC03479778-915 $$$$ ZINC03479780 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.9347 3.1203 1.2254 C 0 0 0 0 0 0 -0.0040 2.4119 2.1783 C 0 0 0 0 0 0 -1.4470 2.4018 2.1253 C 0 0 0 0 0 0 -1.9035 1.6791 3.2056 C 0 0 0 0 0 0 -0.7904 1.2313 3.8767 N 0 0 0 0 0 0 -0.7894 0.6676 4.7171 H 0 0 0 0 0 0 0.3661 1.6556 3.2668 C 0 0 0 0 0 0 1.6592 1.2655 3.8442 C 0 0 0 0 0 0 2.7453 1.6174 3.3798 O 0 0 0 0 0 0 1.5276 0.4822 4.9419 O 0 0 0 0 0 0 2.6685 0.0012 5.6551 C 0 0 2 0 0 0 3.4486 -0.3103 4.9570 H 0 0 0 0 0 0 2.2318 -1.2461 6.4430 C 0 0 0 0 0 0 3.2428 1.1081 6.5664 C 0 0 0 0 0 0 3.0245 1.0802 7.7766 O 0 0 0 0 0 0 3.9613 2.0628 5.9504 N 0 0 0 0 0 0 4.6054 3.2035 6.4969 C 0 0 0 0 0 0 4.8916 4.2671 5.6167 C 0 0 0 0 0 0 5.5454 5.4259 6.0795 C 0 0 0 0 0 0 5.9342 5.5379 7.4354 C 0 0 0 0 0 0 5.6584 4.4644 8.3115 C 0 0 0 0 0 0 5.0035 3.3060 7.8500 C 0 0 0 0 0 0 6.6290 6.7480 7.9632 C 0 0 0 0 0 0 7.0060 6.8610 9.1282 O 0 0 0 0 0 0 6.8795 7.9017 6.9983 C 0 0 0 0 0 0 -3.2730 1.3327 3.7040 C 0 0 0 0 0 0 -2.4028 3.0332 1.1624 C 0 0 0 0 0 0 -3.6016 3.1778 1.3998 O 0 0 0 0 0 0 -1.8651 3.4823 -0.1887 C 0 0 0 0 0 0 1.9329 3.2342 1.6443 H 0 0 0 0 0 0 0.5737 4.1237 1.0040 H 0 0 0 0 0 0 1.0234 2.5628 0.2931 H 0 0 0 0 0 0 1.4234 -1.0135 7.1374 H 0 0 0 0 0 0 1.8815 -2.0307 5.7728 H 0 0 0 0 0 0 3.0599 -1.6516 7.0254 H 0 0 0 0 0 0 3.9480 2.0039 4.9391 H 0 0 0 0 0 0 4.6040 4.2061 4.5765 H 0 0 0 0 0 0 5.7400 6.2201 5.3744 H 0 0 0 0 0 0 5.9508 4.5239 9.3510 H 0 0 0 0 0 0 4.8226 2.5060 8.5528 H 0 0 0 0 0 0 7.5234 7.5797 6.1807 H 0 0 0 0 0 0 5.9375 8.2670 6.5906 H 0 0 0 0 0 0 7.3702 8.7241 7.5186 H 0 0 0 0 0 0 -3.8129 2.2317 4.0033 H 0 0 0 0 0 0 -3.8555 0.8393 2.9254 H 0 0 0 0 0 0 -3.2345 0.6647 4.5645 H 0 0 0 0 0 0 -1.3731 4.4492 -0.0974 H 0 0 0 0 0 0 -1.1599 2.7512 -0.5810 H 0 0 0 0 0 0 -2.6852 3.5811 -0.8993 H 0 0 0 0 0 0 1 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 27 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 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 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 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 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 24 2 0 0 0 23 25 1 0 0 0 25 41 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 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 29 49 1 0 0 0 M END > ZINC03479780 > 11_R_10_14_13_12 > 14.568 > 8.42377e-05 > 1 > 11_R_10_14_13_12 > 11_R_10_14_13_12 > ZINC03479780-916 $$$$ ZINC03479788 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -1.5176 0.3660 -2.2727 C 0 0 0 0 0 0 -0.7819 -0.1850 -1.0701 C 0 0 0 0 0 0 -0.7612 -1.5571 -0.6208 C 0 0 0 0 0 0 0.0667 -1.6286 0.4780 C 0 0 0 0 0 0 0.5097 -0.3496 0.7191 N 0 0 0 0 0 0 1.1353 -0.0670 1.4627 H 0 0 0 0 0 0 0.0010 0.5377 -0.1991 C 0 0 0 0 0 0 0.3636 1.9573 -0.0927 C 0 0 0 0 0 0 -0.0251 2.8194 -0.8831 O 0 0 0 0 0 0 1.1714 2.2132 0.9645 O 0 0 0 0 0 0 1.6469 3.5329 1.2361 C 0 0 1 0 0 0 0.8482 4.2623 1.0839 H 0 0 0 0 0 0 2.0438 3.5881 2.7214 C 0 0 0 0 0 0 2.8192 3.8886 0.2961 C 0 0 0 0 0 0 3.9760 3.8344 0.7102 O 0 0 0 0 0 0 2.4850 4.2325 -0.9593 N 0 0 0 0 0 0 3.3282 4.6010 -2.0387 C 0 0 0 0 0 0 2.8503 4.3663 -3.3437 C 0 0 0 0 0 0 3.6269 4.7268 -4.4597 C 0 0 0 0 0 0 4.8835 5.3355 -4.2802 C 0 0 0 0 0 0 5.3732 5.5933 -2.9776 C 0 0 0 0 0 0 4.5846 5.2273 -1.8628 C 0 0 0 0 0 0 6.6892 6.2549 -2.7481 C 0 0 0 0 0 0 7.0975 6.5959 -1.6396 O 0 0 0 0 0 0 7.5727 6.5182 -3.9628 C 0 0 0 0 0 0 0.5043 -2.7559 1.3619 C 0 0 0 0 0 0 -1.4331 -2.7811 -1.1590 C 0 0 0 0 0 0 -1.1021 -3.9244 -0.8465 O 0 0 0 0 0 0 -2.6063 -2.5933 -2.1104 C 0 0 0 0 0 0 -1.1355 1.3394 -2.5748 H 0 0 0 0 0 0 -1.4011 -0.2941 -3.1311 H 0 0 0 0 0 0 -2.5793 0.4757 -2.0525 H 0 0 0 0 0 0 2.4357 4.5709 2.9860 H 0 0 0 0 0 0 1.1870 3.3879 3.3643 H 0 0 0 0 0 0 2.8154 2.8527 2.9532 H 0 0 0 0 0 0 1.5068 4.0952 -1.1841 H 0 0 0 0 0 0 1.8880 3.8993 -3.4991 H 0 0 0 0 0 0 3.2563 4.5364 -5.4566 H 0 0 0 0 0 0 5.4540 5.6040 -5.1570 H 0 0 0 0 0 0 4.9568 5.4382 -0.8695 H 0 0 0 0 0 0 7.7588 5.5918 -4.5050 H 0 0 0 0 0 0 7.0960 7.2352 -4.6302 H 0 0 0 0 0 0 8.5311 6.9285 -3.6453 H 0 0 0 0 0 0 -0.3572 -3.2787 1.7784 H 0 0 0 0 0 0 1.0925 -3.4812 0.7986 H 0 0 0 0 0 0 1.1150 -2.4053 2.1940 H 0 0 0 0 0 0 -3.2399 -1.7726 -1.7777 H 0 0 0 0 0 0 -2.2472 -2.3899 -3.1178 H 0 0 0 0 0 0 -3.2092 -3.5005 -2.1383 H 0 0 0 0 0 0 1 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 27 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 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 12 1 0 0 0 11 13 1 0 0 0 11 14 1 0 0 0 13 33 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 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 41 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 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 29 49 1 0 0 0 M END > ZINC03479788 > 11_S_10_14_13_12 > 11.0173 > 0.000150533 > 1 > 11_S_10_14_13_12 > 11_S_10_14_13_12 > ZINC03479788-917 $$$$ ZINC03479805 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 0.6127 12.6492 -4.0529 C 0 0 0 0 0 0 0.3681 12.3351 -2.5927 C 0 0 0 0 0 0 1.0157 12.9403 -1.4536 C 0 0 0 0 0 0 0.5279 12.3321 -0.3180 C 0 0 0 0 0 0 -0.4042 11.4115 -0.7355 N 0 0 0 0 0 0 -0.9646 10.8252 -0.1322 H 0 0 0 0 0 0 -0.5160 11.4002 -2.1066 C 0 0 0 0 0 0 -1.4713 10.4826 -2.7421 C 0 0 0 0 0 0 -1.7754 10.5362 -3.9320 O 0 0 0 0 0 0 -1.9408 9.5600 -1.8851 O 0 0 0 0 0 0 -2.8852 8.5955 -2.3364 C 0 0 0 0 0 0 -3.0256 7.5075 -1.2729 C 0 0 0 0 0 0 -4.1338 7.0352 -1.0329 O 0 0 0 0 0 0 -1.8842 7.1415 -0.6604 N 0 0 0 0 0 0 -1.6628 6.1935 0.3785 C 0 0 0 0 0 0 -0.4305 6.2656 1.0566 C 0 0 0 0 0 0 -0.1172 5.3557 2.0942 C 0 0 0 0 0 0 -1.0505 4.3541 2.4429 C 0 0 0 0 0 0 -2.3036 4.2712 1.7804 C 0 0 0 0 0 0 -2.5897 5.1888 0.7391 C 0 0 0 0 0 0 -3.1971 3.3013 2.1913 O 0 0 0 0 0 0 -4.5076 3.3006 1.6431 C 0 0 0 0 0 0 -0.6996 3.5017 3.4652 O 0 0 0 0 0 0 -0.8169 2.1125 3.1939 C 0 0 0 0 0 0 1.0723 5.3759 2.7949 O 0 0 0 0 0 0 2.0178 6.3944 2.5066 C 0 0 0 0 0 0 0.8102 12.5113 1.1422 C 0 0 0 0 0 0 2.0549 14.0128 -1.3673 C 0 0 0 0 0 0 2.7354 14.2102 -0.3611 O 0 0 0 0 0 0 2.2479 14.9195 -2.5744 C 0 0 0 0 0 0 0.1022 13.5699 -4.3352 H 0 0 0 0 0 0 1.6776 12.7602 -4.2522 H 0 0 0 0 0 0 0.2535 11.8536 -4.7041 H 0 0 0 0 0 0 -2.5652 8.1253 -3.2684 H 0 0 0 0 0 0 -3.8515 9.0703 -2.5151 H 0 0 0 0 0 0 -1.0808 7.6776 -0.9505 H 0 0 0 0 0 0 0.2722 7.0320 0.7707 H 0 0 0 0 0 0 -3.5257 5.1190 0.2117 H 0 0 0 0 0 0 -5.0992 2.5254 2.1298 H 0 0 0 0 0 0 -4.4928 3.0797 0.5751 H 0 0 0 0 0 0 -5.0132 4.2529 1.8101 H 0 0 0 0 0 0 -1.7818 1.7302 3.5268 H 0 0 0 0 0 0 -0.6898 1.8812 2.1349 H 0 0 0 0 0 0 -0.0456 1.5741 3.7442 H 0 0 0 0 0 0 1.6012 7.3873 2.6810 H 0 0 0 0 0 0 2.8793 6.2795 3.1643 H 0 0 0 0 0 0 2.3773 6.3256 1.4792 H 0 0 0 0 0 0 1.8386 12.2316 1.3735 H 0 0 0 0 0 0 0.6759 13.5525 1.4374 H 0 0 0 0 0 0 0.1506 11.9031 1.7613 H 0 0 0 0 0 0 1.2876 15.1615 -3.0275 H 0 0 0 0 0 0 2.7246 15.8497 -2.2667 H 0 0 0 0 0 0 2.8852 14.4357 -3.3127 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 28 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 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 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 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 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 38 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 1 0 0 0 24 42 1 0 0 0 24 43 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 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03479805 > 31.9066 > 7.89783e-05 > 1 > ZINC03479805-918 $$$$ ZINC03480144 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.7042 1.1300 -3.4174 C 0 0 0 0 0 0 0.7776 0.9551 -1.8981 C 0 0 0 0 0 0 -0.2863 1.6706 -1.2946 O 0 0 0 0 0 0 -0.4165 1.6557 0.0464 C 0 0 0 0 0 0 0.3488 1.0476 0.7962 O 0 0 0 0 0 0 -1.5828 2.4530 0.5276 C 0 0 0 0 0 0 -2.4372 3.1449 -0.3629 C 0 0 0 0 0 0 -3.5297 3.8881 0.1252 C 0 0 0 0 0 0 -3.7965 3.9531 1.5089 C 0 0 0 0 0 0 -2.9398 3.2676 2.4027 C 0 0 0 0 0 0 -1.8474 2.5251 1.9132 C 0 0 0 0 0 0 -4.9113 4.7363 1.9150 N 0 0 0 0 0 0 -5.5102 4.8416 3.1158 C 0 0 0 0 0 0 -5.1870 4.2137 4.1206 O 0 0 0 0 0 0 -6.6938 5.8062 3.1847 C 0 0 0 0 0 0 -6.4257 6.9338 2.3583 O 0 0 0 0 0 0 -7.4014 7.8271 2.1201 C 0 0 0 0 0 0 -8.5513 7.7201 2.5420 O 0 0 0 0 0 0 -6.9511 8.9352 1.2665 C 0 0 0 0 0 0 -7.6035 9.9548 0.6130 C 0 0 0 0 0 0 -6.5958 10.7510 -0.0458 C 0 0 0 0 0 0 -5.3714 10.1697 0.1998 C 0 0 0 0 0 0 -5.6087 9.0793 1.0031 N 0 0 0 0 0 0 -4.9040 8.4608 1.3810 H 0 0 0 0 0 0 -3.9727 10.5131 -0.2120 C 0 0 0 0 0 0 -6.7093 11.9810 -0.8897 C 0 0 0 0 0 0 -5.8096 12.3727 -1.6325 O 0 0 0 0 0 0 -7.9886 12.7996 -0.7911 C 0 0 0 0 0 0 -9.1001 10.1797 0.5912 C 0 0 0 0 0 0 0.7875 2.1808 -3.6955 H 0 0 0 0 0 0 1.5126 0.5888 -3.9090 H 0 0 0 0 0 0 -0.2395 0.7509 -3.8104 H 0 0 0 0 0 0 1.7329 1.3245 -1.5220 H 0 0 0 0 0 0 0.7083 -0.1020 -1.6368 H 0 0 0 0 0 0 -2.2648 3.1135 -1.4291 H 0 0 0 0 0 0 -4.1633 4.4046 -0.5812 H 0 0 0 0 0 0 -3.0906 3.2962 3.4712 H 0 0 0 0 0 0 -1.2075 2.0077 2.6146 H 0 0 0 0 0 0 -5.3384 5.2998 1.1967 H 0 0 0 0 0 0 -7.5900 5.2762 2.8564 H 0 0 0 0 0 0 -6.8522 6.1246 4.2166 H 0 0 0 0 0 0 -3.8560 10.4240 -1.2926 H 0 0 0 0 0 0 -3.7288 11.5394 0.0643 H 0 0 0 0 0 0 -3.2386 9.8590 0.2587 H 0 0 0 0 0 0 -7.8042 13.8178 -1.1322 H 0 0 0 0 0 0 -8.7655 12.3638 -1.4171 H 0 0 0 0 0 0 -8.3357 12.8426 0.2402 H 0 0 0 0 0 0 -9.3759 10.9759 1.2825 H 0 0 0 0 0 0 -9.4372 10.4474 -0.4091 H 0 0 0 0 0 0 -9.6487 9.2831 0.8762 H 0 0 0 0 0 0 1 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 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 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 16 1 0 0 0 15 40 1 0 0 0 15 41 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 29 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 25 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 26 27 2 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03480144 > 13.5181 > 0.000104513 > 1 > ZINC03480144-919 $$$$ ZINC03483664 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.0645 4.1218 0.2454 C 0 0 0 0 0 0 -1.3632 2.9360 -0.4230 C 0 0 0 0 0 0 -1.6068 2.9756 -1.8183 O 0 0 0 0 0 0 -1.0769 2.0139 -2.6057 C 0 0 0 0 0 0 -0.3820 1.0890 -2.1868 O 0 0 0 0 0 0 -1.4207 2.1937 -4.0246 C 0 0 0 0 0 0 -1.1409 1.4903 -5.1739 C 0 0 0 0 0 0 -1.7662 2.1949 -6.2671 C 0 0 0 0 0 0 -2.4128 3.2952 -5.7485 C 0 0 0 0 0 0 -2.1891 3.2733 -4.3914 N 0 0 0 0 0 0 -2.5272 3.9465 -3.7165 H 0 0 0 0 0 0 -3.2274 4.3930 -6.3595 C 0 0 0 0 0 0 -1.7866 1.8932 -7.7302 C 0 0 0 0 0 0 -2.4360 2.5477 -8.5517 O 0 0 0 0 0 0 -1.0300 0.8279 -8.0597 O 0 0 0 0 0 0 -0.9144 0.3718 -9.4079 C 0 0 1 0 0 0 -0.8255 1.2210 -10.0888 H 0 0 0 0 0 0 0.3889 -0.4395 -9.5082 C 0 0 0 0 0 0 -2.1581 -0.4496 -9.8135 C 0 0 0 0 0 0 -2.0858 -1.6744 -9.9038 O 0 0 0 0 0 0 -3.2784 0.2549 -10.0472 N 0 0 0 0 0 0 -4.5654 -0.2082 -10.4220 C 0 0 0 0 0 0 -5.6704 0.5895 -10.0628 C 0 0 0 0 0 0 -6.9737 0.1999 -10.4208 C 0 0 0 0 0 0 -7.1821 -0.9854 -11.1511 C 0 0 0 0 0 0 -6.0835 -1.7914 -11.5342 C 0 0 0 0 0 0 -4.7778 -1.3905 -11.1696 C 0 0 0 0 0 0 -6.2632 -3.0415 -12.3261 C 0 0 0 0 0 0 -5.3310 -3.7030 -12.7789 O 0 0 0 0 0 0 -7.6881 -3.5200 -12.5827 C 0 0 0 0 0 0 -0.3314 0.2148 -5.2775 C 0 0 0 0 0 0 -1.6930 5.0690 -0.1462 H 0 0 0 0 0 0 -3.1412 4.0857 0.0785 H 0 0 0 0 0 0 -1.8930 4.1153 1.3218 H 0 0 0 0 0 0 -1.7337 1.9969 -0.0090 H 0 0 0 0 0 0 -0.2895 2.9774 -0.2333 H 0 0 0 0 0 0 -2.6490 4.9313 -7.1110 H 0 0 0 0 0 0 -4.1158 3.9898 -6.8463 H 0 0 0 0 0 0 -3.5560 5.1160 -5.6128 H 0 0 0 0 0 0 0.3805 -1.2858 -8.8200 H 0 0 0 0 0 0 0.5305 -0.8334 -10.5151 H 0 0 0 0 0 0 1.2537 0.1777 -9.2665 H 0 0 0 0 0 0 -3.2079 1.2368 -9.8061 H 0 0 0 0 0 0 -5.5271 1.5020 -9.5015 H 0 0 0 0 0 0 -7.8158 0.8136 -10.1349 H 0 0 0 0 0 0 -8.1941 -1.2552 -11.4145 H 0 0 0 0 0 0 -3.9400 -2.0021 -11.4757 H 0 0 0 0 0 0 -8.2236 -3.6404 -11.6416 H 0 0 0 0 0 0 -8.2206 -2.8062 -13.2102 H 0 0 0 0 0 0 -7.6722 -4.4824 -13.0939 H 0 0 0 0 0 0 -0.9120 -0.5609 -5.7771 H 0 0 0 0 0 0 0.5754 0.3909 -5.8561 H 0 0 0 0 0 0 -0.0362 -0.1757 -4.3057 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 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 31 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 37 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 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 40 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 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03483664 > 16_S_15_19_18_17 > 7.72456 > 9.17664e-05 > 1 > 16_S_15_19_18_17 > 16_S_15_19_18_17 > ZINC03483664-920 $$$$ ZINC03483666 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 3.4873 -1.5424 -0.6740 C 0 0 0 0 0 0 3.7229 -0.2411 0.0979 C 0 0 0 0 0 0 2.5435 0.5434 0.0613 O 0 0 0 0 0 0 2.5313 1.7416 0.6856 C 0 0 0 0 0 0 3.4933 2.2087 1.2942 O 0 0 0 0 0 0 1.2384 2.4313 0.5575 C 0 0 0 0 0 0 0.7434 3.6303 1.0171 C 0 0 0 0 0 0 -0.6133 3.7425 0.5382 C 0 0 0 0 0 0 -0.9029 2.6073 -0.1865 C 0 0 0 0 0 0 0.2320 1.8302 -0.1611 N 0 0 0 0 0 0 0.3515 0.9280 -0.6025 H 0 0 0 0 0 0 -2.1206 2.1375 -0.9205 C 0 0 0 0 0 0 -1.6206 4.8301 0.7239 C 0 0 0 0 0 0 -2.7849 4.7567 0.3189 O 0 0 0 0 0 0 -1.1300 5.8959 1.3866 O 0 0 0 0 0 0 -1.9311 7.0437 1.6691 C 0 0 2 0 0 0 -2.5554 7.2914 0.8079 H 0 0 0 0 0 0 -0.9743 8.2257 1.9016 C 0 0 0 0 0 0 -2.8537 6.7793 2.8795 C 0 0 0 0 0 0 -2.6003 7.2876 3.9708 O 0 0 0 0 0 0 -3.9098 5.9802 2.6514 N 0 0 0 0 0 0 -4.9177 5.5497 3.5515 C 0 0 0 0 0 0 -5.5545 4.3238 3.2720 C 0 0 0 0 0 0 -6.5773 3.8472 4.1119 C 0 0 0 0 0 0 -6.9797 4.5984 5.2325 C 0 0 0 0 0 0 -6.3625 5.8391 5.5204 C 0 0 0 0 0 0 -5.3359 6.3091 4.6696 C 0 0 0 0 0 0 -6.7765 6.6723 6.6851 C 0 0 0 0 0 0 -6.3505 7.8054 6.9002 O 0 0 0 0 0 0 -7.7853 6.0761 7.6609 C 0 0 0 0 0 0 1.4790 4.6444 1.8677 C 0 0 0 0 0 0 2.6725 -2.1176 -0.2339 H 0 0 0 0 0 0 3.2353 -1.3409 -1.7153 H 0 0 0 0 0 0 4.3811 -2.1662 -0.6614 H 0 0 0 0 0 0 4.5512 0.3147 -0.3443 H 0 0 0 0 0 0 3.9900 -0.4600 1.1329 H 0 0 0 0 0 0 -2.9632 2.0238 -0.2380 H 0 0 0 0 0 0 -2.4079 2.8537 -1.6909 H 0 0 0 0 0 0 -1.9536 1.1761 -1.4064 H 0 0 0 0 0 0 -0.2929 8.0246 2.7294 H 0 0 0 0 0 0 -0.3722 8.4222 1.0149 H 0 0 0 0 0 0 -1.5248 9.1363 2.1401 H 0 0 0 0 0 0 -3.9068 5.5408 1.7381 H 0 0 0 0 0 0 -5.2565 3.7351 2.4160 H 0 0 0 0 0 0 -7.0550 2.9028 3.8946 H 0 0 0 0 0 0 -7.7705 4.2077 5.8557 H 0 0 0 0 0 0 -4.8761 7.2638 4.8854 H 0 0 0 0 0 0 -8.7457 5.9265 7.1692 H 0 0 0 0 0 0 -7.4251 5.1217 8.0435 H 0 0 0 0 0 0 -7.9320 6.7505 8.5044 H 0 0 0 0 0 0 2.4627 4.2981 2.1780 H 0 0 0 0 0 0 1.6114 5.5741 1.3144 H 0 0 0 0 0 0 0.9103 4.8614 2.7721 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 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 31 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 37 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 16 17 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 18 40 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 28 29 2 0 0 0 28 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC03483666 > 16_R_15_19_18_17 > 7.72456 > 0.000114257 > 1 > 16_R_15_19_18_17 > 16_R_15_19_18_17 > ZINC03483666-921 $$$$ ZINC03483788 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.9672 3.4431 0.2277 C 0 0 0 0 0 0 -1.1426 2.2976 -0.3660 C 0 0 0 0 0 0 -1.3090 2.2830 -1.7732 O 0 0 0 0 0 0 -0.6649 1.3450 -2.5016 C 0 0 0 0 0 0 0.0723 0.4865 -2.0183 O 0 0 0 0 0 0 -0.9398 1.4620 -3.9419 C 0 0 0 0 0 0 -0.5450 0.7516 -5.0523 C 0 0 0 0 0 0 -1.1540 1.3809 -6.1993 C 0 0 0 0 0 0 -1.9082 2.4426 -5.7500 C 0 0 0 0 0 0 -1.7623 2.4719 -4.3825 N 0 0 0 0 0 0 -2.1864 3.1354 -3.7477 H 0 0 0 0 0 0 -2.7633 3.4617 -6.4376 C 0 0 0 0 0 0 -1.0669 1.0436 -7.6521 C 0 0 0 0 0 0 -1.7325 1.6110 -8.5237 O 0 0 0 0 0 0 -0.1943 0.0536 -7.9141 O 0 0 0 0 0 0 0.0210 -0.4188 -9.2436 C 0 0 0 0 0 0 -1.1050 -1.3633 -9.6921 C 0 0 0 0 0 0 -0.8838 -2.5700 -9.7661 O 0 0 0 0 0 0 -2.2870 -0.7909 -9.9786 N 0 0 0 0 0 0 -3.4977 -1.3982 -10.3996 C 0 0 0 0 0 0 -4.6977 -0.7193 -10.1073 C 0 0 0 0 0 0 -5.9336 -1.2546 -10.5129 C 0 0 0 0 0 0 -5.9792 -2.4684 -11.2244 C 0 0 0 0 0 0 -4.7837 -3.1569 -11.5406 C 0 0 0 0 0 0 -3.5469 -2.6100 -11.1285 C 0 0 0 0 0 0 -4.7912 -4.4333 -12.3107 C 0 0 0 0 0 0 -3.7733 -4.9990 -12.7048 O 0 0 0 0 0 0 -6.1431 -5.0666 -12.6213 C 0 0 0 0 0 0 0.3571 -0.4643 -5.0717 C 0 0 0 0 0 0 -1.6458 4.4055 -0.1709 H 0 0 0 0 0 0 -3.0270 3.3209 0.0034 H 0 0 0 0 0 0 -1.8571 3.4770 1.3116 H 0 0 0 0 0 0 -1.4649 1.3438 0.0547 H 0 0 0 0 0 0 -0.0875 2.4254 -0.1193 H 0 0 0 0 0 0 -2.1845 4.0175 -7.1759 H 0 0 0 0 0 0 -3.5946 2.9825 -6.9554 H 0 0 0 0 0 0 -3.1803 4.1811 -5.7327 H 0 0 0 0 0 0 0.1288 0.4057 -9.9509 H 0 0 0 0 0 0 0.9655 -0.9634 -9.2603 H 0 0 0 0 0 0 -2.3365 0.1957 -9.7509 H 0 0 0 0 0 0 -4.6798 0.2133 -9.5612 H 0 0 0 0 0 0 -6.8491 -0.7311 -10.2781 H 0 0 0 0 0 0 -6.9431 -2.8513 -11.5254 H 0 0 0 0 0 0 -2.6353 -3.1327 -11.3840 H 0 0 0 0 0 0 -6.7185 -4.4248 -13.2874 H 0 0 0 0 0 0 -6.0003 -6.0300 -13.1105 H 0 0 0 0 0 0 -6.7066 -5.2285 -11.7030 H 0 0 0 0 0 0 -0.1224 -1.2821 -5.6098 H 0 0 0 0 0 0 1.2964 -0.2277 -5.5713 H 0 0 0 0 0 0 0.5915 -0.8282 -4.0732 H 0 0 0 0 0 0 1 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 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 29 1 0 0 0 8 9 2 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 35 1 0 0 0 12 36 1 0 0 0 12 37 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 38 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 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 26 27 2 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03483788 > 7.23494 > 0.00013303 > 1 > ZINC03483788-922 $$$$ ZINC03483801 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.3645 2.8226 -0.2283 C 0 0 0 0 0 0 -1.2829 1.9410 -0.8589 C 0 0 0 0 0 0 -1.4261 1.9628 -2.2685 O 0 0 0 0 0 0 -0.5680 1.2464 -3.0276 C 0 0 0 0 0 0 0.3480 0.5640 -2.5700 O 0 0 0 0 0 0 -0.8479 1.3717 -4.4663 C 0 0 0 0 0 0 -0.2772 0.8447 -5.6025 C 0 0 0 0 0 0 -1.0182 1.3590 -6.7291 C 0 0 0 0 0 0 -2.0163 2.1746 -6.2434 C 0 0 0 0 0 0 -1.8921 2.1681 -4.8735 N 0 0 0 0 0 0 -2.4744 2.6693 -4.2160 H 0 0 0 0 0 0 -3.0974 2.9770 -6.8986 C 0 0 0 0 0 0 -0.8447 1.1263 -8.1951 C 0 0 0 0 0 0 -1.5607 1.6441 -9.0560 O 0 0 0 0 0 0 0.1656 0.2869 -8.4827 O 0 0 0 0 0 0 0.4605 -0.0825 -9.8289 C 0 0 0 0 0 0 -0.4703 -1.2048 -10.3132 C 0 0 0 0 0 0 -0.0066 -2.3293 -10.4908 O 0 0 0 0 0 0 -1.7541 -0.8703 -10.5237 N 0 0 0 0 0 0 -2.8570 -1.6671 -10.9308 C 0 0 0 0 0 0 -2.7361 -2.9420 -11.5338 C 0 0 0 0 0 0 -3.8760 -3.6717 -11.9228 C 0 0 0 0 0 0 -5.1548 -3.1064 -11.7055 C 0 0 0 0 0 0 -5.2820 -1.8346 -11.1163 C 0 0 0 0 0 0 -4.1346 -1.1021 -10.7276 C 0 0 0 0 0 0 -4.1805 0.1518 -10.1519 O 0 0 0 0 0 0 -5.4504 0.7356 -9.9051 C 0 0 0 0 0 0 -3.6623 -4.9040 -12.5011 O 0 0 0 0 0 0 -4.7927 -5.6747 -12.8802 C 0 0 0 0 0 0 0.9048 -0.0992 -5.6655 C 0 0 0 0 0 0 -2.2792 3.8539 -0.5712 H 0 0 0 0 0 0 -3.3616 2.4627 -0.4829 H 0 0 0 0 0 0 -2.2771 2.8236 0.8582 H 0 0 0 0 0 0 -1.3714 0.9166 -0.4936 H 0 0 0 0 0 0 -0.2920 2.3039 -0.5818 H 0 0 0 0 0 0 -2.6718 3.7216 -7.5720 H 0 0 0 0 0 0 -3.7532 2.3326 -7.4846 H 0 0 0 0 0 0 -3.7120 3.5015 -6.1670 H 0 0 0 0 0 0 0.4100 0.7712 -10.5074 H 0 0 0 0 0 0 1.4902 -0.4394 -9.8623 H 0 0 0 0 0 0 -2.0069 0.0749 -10.2533 H 0 0 0 0 0 0 -1.7699 -3.3862 -11.7164 H 0 0 0 0 0 0 -6.0569 -3.6271 -11.9867 H 0 0 0 0 0 0 -6.2765 -1.4420 -10.9753 H 0 0 0 0 0 0 -6.0412 0.1285 -9.2179 H 0 0 0 0 0 0 -5.3117 1.7138 -9.4450 H 0 0 0 0 0 0 -6.0081 0.8838 -10.8307 H 0 0 0 0 0 0 -5.3868 -5.1640 -13.6392 H 0 0 0 0 0 0 -4.4563 -6.6198 -13.3064 H 0 0 0 0 0 0 -5.4234 -5.9067 -12.0211 H 0 0 0 0 0 0 0.6161 -1.0305 -6.1531 H 0 0 0 0 0 0 1.7156 0.3512 -6.2378 H 0 0 0 0 0 0 1.2957 -0.3509 -4.6817 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 10 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 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 36 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 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 2 0 0 0 17 19 1 0 0 0 19 20 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 28 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 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03483801 > 3.36851 > 9.75862e-05 > 1 > ZINC03483801-923 $$$$ ZINC03485915 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -6.4372 -6.8208 -4.6950 C 0 0 0 0 0 0 -7.2722 -7.4316 -3.5577 C 0 0 0 0 0 0 -7.5259 -8.9234 -3.7973 C 0 0 0 0 0 0 -6.5678 -7.3349 -2.3241 O 0 0 0 0 0 0 -6.5332 -6.1391 -1.6364 C 0 0 0 0 0 0 -7.2073 -4.9568 -2.0294 C 0 0 0 0 0 0 -7.1086 -3.7857 -1.2522 C 0 0 0 0 0 0 -6.3403 -3.7665 -0.0672 C 0 0 0 0 0 0 -5.6687 -4.9477 0.3252 C 0 0 0 0 0 0 -5.7685 -6.1167 -0.4540 C 0 0 0 0 0 0 -6.2560 -2.5096 0.7288 C 0 0 0 0 0 0 -6.8178 -1.4598 0.4083 O 0 0 0 0 0 0 -5.4887 -2.6299 1.8351 O 0 0 0 0 0 0 -5.2664 -1.5265 2.7159 C 0 0 1 0 0 0 -6.1735 -0.9271 2.8204 H 0 0 0 0 0 0 -4.9351 -2.1037 4.1031 C 0 0 0 0 0 0 -4.1453 -0.6177 2.1653 C 0 0 0 0 0 0 -3.0493 -0.5830 2.7232 O 0 0 0 0 0 0 -4.4487 0.1069 1.0767 N 0 0 0 0 0 0 -3.6197 0.9603 0.3048 C 0 0 0 0 0 0 -2.4998 1.6461 0.8311 C 0 0 0 0 0 0 -1.7223 2.4936 0.0109 C 0 0 0 0 0 0 -2.0886 2.6502 -1.3448 C 0 0 0 0 0 0 -3.2114 1.9823 -1.8700 C 0 0 0 0 0 0 -3.9898 1.1342 -1.0463 C 0 0 0 0 0 0 -5.1055 0.4489 -1.4813 O 0 0 0 0 0 0 -5.4650 0.5421 -2.8515 C 0 0 0 0 0 0 -0.5521 3.2081 0.5605 N 0 3 0 0 0 0 -0.3097 3.0961 1.7574 O 0 0 0 0 0 0 0.1204 3.8889 -0.2078 O 0 5 0 0 0 0 -6.2433 -5.7611 -4.5340 H 0 0 0 0 0 0 -5.4712 -7.3191 -4.7799 H 0 0 0 0 0 0 -6.9484 -6.9188 -5.6527 H 0 0 0 0 0 0 -8.2466 -6.9469 -3.4921 H 0 0 0 0 0 0 -8.1141 -9.3511 -2.9850 H 0 0 0 0 0 0 -8.0731 -9.0879 -4.7256 H 0 0 0 0 0 0 -6.5894 -9.4789 -3.8553 H 0 0 0 0 0 0 -7.8063 -4.9162 -2.9252 H 0 0 0 0 0 0 -7.6305 -2.8950 -1.5731 H 0 0 0 0 0 0 -5.0696 -4.9739 1.2241 H 0 0 0 0 0 0 -5.2504 -7.0121 -0.1426 H 0 0 0 0 0 0 -5.7602 -2.7046 4.4847 H 0 0 0 0 0 0 -4.0488 -2.7385 4.0659 H 0 0 0 0 0 0 -4.7417 -1.3084 4.8237 H 0 0 0 0 0 0 -5.3480 -0.0994 0.6533 H 0 0 0 0 0 0 -2.2255 1.5353 1.8699 H 0 0 0 0 0 0 -1.5071 3.2943 -1.9891 H 0 0 0 0 0 0 -3.4548 2.1402 -2.9094 H 0 0 0 0 0 0 -6.3421 -0.0789 -3.0340 H 0 0 0 0 0 0 -5.7223 1.5655 -3.1275 H 0 0 0 0 0 0 -4.6653 0.1812 -3.4997 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 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 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 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 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 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 28 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 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 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 > ZINC03485915 > 14_S_13_17_16_15 > -8.09678 > 6.18775e-05 > 1 > 14_S_13_17_16_15 > 14_S_13_17_16_15 > ZINC03485915-924 $$$$ ZINC03487905 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -5.7255 -3.6703 -0.1670 C 0 0 0 0 0 0 -4.3265 -4.3021 -0.0725 C 0 0 0 0 0 0 -3.8001 -4.2941 1.3705 C 0 0 0 0 0 0 -4.2953 -5.7158 -0.6640 C 0 0 0 0 0 0 -5.1767 -6.6817 -0.1315 C 0 0 0 0 0 0 -5.2015 -7.9909 -0.6373 C 0 0 0 0 0 0 -4.3440 -8.3512 -1.6887 C 0 0 0 0 0 0 -3.4479 -7.4130 -2.2455 C 0 0 0 0 0 0 -3.4096 -6.0923 -1.7148 C 0 0 0 0 0 0 -2.5160 -5.1465 -2.2742 N 0 0 0 0 0 0 -1.3305 -4.8039 -1.7468 C 0 0 0 0 0 0 -0.9244 -5.2238 -0.6618 O 0 0 0 0 0 0 -0.4867 -3.8282 -2.5700 C 0 0 0 0 0 0 0.7536 -3.6105 -1.9155 O 0 0 0 0 0 0 1.6657 -2.7937 -2.4568 C 0 0 0 0 0 0 1.5080 -2.1976 -3.5223 O 0 0 0 0 0 0 2.8803 -2.7017 -1.6128 C 0 0 0 0 0 0 3.9217 -1.9322 -1.9786 C 0 0 0 0 0 0 5.1735 -1.8290 -1.1211 C 0 0 0 0 0 0 5.1478 -2.6596 0.1709 C 0 0 0 0 0 0 6.1058 -2.6485 0.9355 O 0 0 0 0 0 0 4.0496 -3.3901 0.4291 N 0 0 0 0 0 0 2.9276 -3.4276 -0.4279 N 0 0 0 0 0 0 -2.5245 -7.8734 -3.3792 C 0 0 0 0 0 0 -1.4769 -8.8710 -2.8637 C 0 0 0 0 0 0 -3.3133 -8.4442 -4.5698 C 0 0 0 0 0 0 -6.4624 -4.2128 0.4248 H 0 0 0 0 0 0 -5.7140 -2.6410 0.1925 H 0 0 0 0 0 0 -6.0760 -3.6534 -1.1993 H 0 0 0 0 0 0 -3.6718 -3.6483 -0.6443 H 0 0 0 0 0 0 -3.7732 -3.2827 1.7762 H 0 0 0 0 0 0 -4.4194 -4.9010 2.0310 H 0 0 0 0 0 0 -2.7850 -4.6917 1.4129 H 0 0 0 0 0 0 -5.8413 -6.4228 0.6790 H 0 0 0 0 0 0 -5.8779 -8.7206 -0.2163 H 0 0 0 0 0 0 -4.3720 -9.3646 -2.0602 H 0 0 0 0 0 0 -2.7472 -4.7928 -3.1885 H 0 0 0 0 0 0 -1.0294 -2.8875 -2.6790 H 0 0 0 0 0 0 -0.3230 -4.2449 -3.5656 H 0 0 0 0 0 0 3.9005 -1.3616 -2.8965 H 0 0 0 0 0 0 6.0324 -2.1422 -1.7142 H 0 0 0 0 0 0 5.3317 -0.7841 -0.8550 H 0 0 0 0 0 0 3.9946 -3.9494 1.2683 H 0 0 0 0 0 0 2.1243 -3.9960 -0.1782 H 0 0 0 0 0 0 -1.9697 -7.0252 -3.7749 H 0 0 0 0 0 0 -1.9399 -9.7777 -2.4738 H 0 0 0 0 0 0 -0.7866 -9.1648 -3.6546 H 0 0 0 0 0 0 -0.8871 -8.4299 -2.0588 H 0 0 0 0 0 0 -4.0341 -7.7171 -4.9448 H 0 0 0 0 0 0 -2.6465 -8.7002 -5.3936 H 0 0 0 0 0 0 -3.8618 -9.3478 -4.3043 H 0 0 0 0 0 0 1 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 24 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 16 2 0 0 0 15 17 1 0 0 0 17 23 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 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 44 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC03487905 > 1.03964 > 9.05659e-05 > 1 > ZINC03487905-925 $$$$ ZINC03490266 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 6.3300 5.0876 -2.4434 C 0 0 0 0 0 0 6.3271 3.8567 -3.3702 C 0 0 1 0 0 0 5.7454 4.0624 -4.2687 H 0 0 0 0 0 0 7.7531 3.4812 -3.8152 C 0 0 0 0 0 0 8.3195 2.5260 -3.2784 O 0 0 0 0 0 0 8.4136 4.3136 -4.8685 C 0 0 0 0 0 0 7.7436 5.3485 -5.5638 C 0 0 0 0 0 0 8.4085 6.1003 -6.5524 C 0 0 0 0 0 0 9.7606 5.8397 -6.8796 C 0 0 0 0 0 0 10.4234 4.8017 -6.1865 C 0 0 0 0 0 0 9.7611 4.0492 -5.1983 C 0 0 0 0 0 0 10.5196 6.6391 -7.9545 C 0 0 0 0 0 0 10.9931 5.6840 -9.0679 C 0 0 0 0 0 0 9.6541 7.7353 -8.6131 C 0 0 0 0 0 0 11.7423 7.3279 -7.3168 C 0 0 0 0 0 0 5.7552 2.7589 -2.6638 O 0 0 0 0 0 0 4.4580 2.4515 -2.8067 C 0 0 0 0 0 0 3.6740 3.1070 -3.4936 O 0 0 0 0 0 0 4.0619 1.2409 -2.0343 C 0 0 0 0 0 0 5.0038 0.4816 -1.2947 C 0 0 0 0 0 0 4.5987 -0.6606 -0.5737 C 0 0 0 0 0 0 3.2475 -1.0573 -0.5850 C 0 0 0 0 0 0 2.3104 -0.3107 -1.3224 C 0 0 0 0 0 0 2.7077 0.8329 -2.0412 C 0 0 0 0 0 0 0.5909 -0.8137 -1.3088 S 0 0 0 0 0 0 0.4973 -2.2110 -1.7504 O 0 0 0 0 0 0 -0.2218 0.2379 -1.9363 O 0 0 0 0 0 0 0.2028 -0.8078 0.3592 N 0 0 1 0 0 0 0.0600 0.4880 1.0234 C 0 0 0 0 0 0 6.8879 4.8870 -1.5278 H 0 0 0 0 0 0 6.7835 5.9549 -2.9231 H 0 0 0 0 0 0 5.3143 5.3643 -2.1607 H 0 0 0 0 0 0 6.7119 5.5930 -5.3627 H 0 0 0 0 0 0 7.8496 6.8774 -7.0502 H 0 0 0 0 0 0 11.4543 4.5693 -6.4088 H 0 0 0 0 0 0 10.3007 3.2609 -4.6909 H 0 0 0 0 0 0 10.1493 5.1660 -9.5253 H 0 0 0 0 0 0 11.5159 6.2216 -9.8595 H 0 0 0 0 0 0 11.6774 4.9227 -8.6939 H 0 0 0 0 0 0 9.3062 8.4673 -7.8833 H 0 0 0 0 0 0 10.2181 8.2842 -9.3681 H 0 0 0 0 0 0 8.7820 7.3136 -9.1143 H 0 0 0 0 0 0 12.4468 6.6102 -6.8969 H 0 0 0 0 0 0 12.2912 7.9231 -8.0473 H 0 0 0 0 0 0 11.4395 7.9965 -6.5101 H 0 0 0 0 0 0 6.0483 0.7629 -1.2751 H 0 0 0 0 0 0 5.3252 -1.2330 -0.0146 H 0 0 0 0 0 0 2.9183 -1.9292 -0.0382 H 0 0 0 0 0 0 1.9653 1.3900 -2.5961 H 0 0 0 0 0 0 -0.6142 -1.4012 0.4938 H 0 0 0 0 0 0 0.9741 1.0731 0.9175 H 0 0 0 0 0 0 -0.7636 1.0503 0.5805 H 0 0 0 0 0 0 -0.1434 0.3477 2.0850 H 0 0 0 0 0 0 1 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 16 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 14 1 0 0 0 12 15 1 0 0 0 13 37 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 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 15 45 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 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03490266 > 2_S_16_4_1_3 > -2.36638 > 6.75767e-05 > 1 > 2_S_16_4_1_3 > 28_R_25_29_50 > 2_S_16_4_1_3 > 28_R_25_29_50 > ZINC03490266-926 $$$$ ZINC03490304 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -2.0321 -5.1916 -11.9902 C 0 0 0 0 0 0 -2.7242 -4.1187 -11.2118 C 0 0 0 0 0 0 -2.5703 -3.7578 -9.9061 C 0 0 0 0 0 0 -3.4543 -2.6776 -9.6259 C 0 0 0 0 0 0 -4.1284 -2.3904 -10.7913 C 0 0 0 0 0 0 -3.6929 -3.2910 -11.7646 N 0 0 0 0 0 0 -4.1630 -3.3591 -13.1437 C 0 0 0 0 0 0 -3.3718 -2.4040 -14.0555 C 0 0 0 0 0 0 -3.7764 -2.4710 -15.5421 C 0 0 0 0 0 0 -5.2022 -1.9477 -15.7855 C 0 0 0 0 0 0 -2.7712 -1.7015 -16.4125 C 0 0 0 0 0 0 -5.1652 -1.3405 -11.0850 C 0 0 0 0 0 0 -3.6599 -1.9586 -8.3390 C 0 0 0 0 0 0 -4.4962 -1.0648 -8.1866 O 0 0 0 0 0 0 -2.7608 -2.3960 -7.1809 C 0 0 0 0 0 0 -3.0539 -1.6411 -6.0145 O 0 0 0 0 0 0 -2.3496 -1.8597 -4.9033 C 0 0 0 0 0 0 -1.4393 -2.6860 -4.8288 O 0 0 0 0 0 0 -2.7773 -0.9982 -3.7657 C 0 0 0 0 0 0 -3.8182 -0.0441 -3.8955 C 0 0 0 0 0 0 -4.1975 0.7587 -2.7999 C 0 0 0 0 0 0 -3.5421 0.6164 -1.5614 C 0 0 0 0 0 0 -2.5129 -0.3341 -1.4265 C 0 0 0 0 0 0 -2.1263 -1.1342 -2.5179 C 0 0 0 0 0 0 -1.6534 -0.5041 0.1364 S 0 0 0 0 0 0 -1.8803 -1.8559 0.6625 O 0 0 0 0 0 0 -1.9218 0.6849 0.9579 O 0 0 0 0 0 0 -0.0030 -0.4302 -0.3159 N 0 0 1 0 0 0 0.5399 0.8669 -0.7198 C 0 0 0 0 0 0 -1.5936 -4.7943 -12.9056 H 0 0 0 0 0 0 -1.2270 -5.6372 -11.4058 H 0 0 0 0 0 0 -2.7262 -5.9881 -12.2584 H 0 0 0 0 0 0 -1.8866 -4.2342 -9.2181 H 0 0 0 0 0 0 -4.0736 -4.3838 -13.5030 H 0 0 0 0 0 0 -5.2297 -3.1408 -13.1622 H 0 0 0 0 0 0 -3.4670 -1.3804 -13.6918 H 0 0 0 0 0 0 -2.3130 -2.6494 -13.9638 H 0 0 0 0 0 0 -3.7426 -3.5154 -15.8565 H 0 0 0 0 0 0 -5.4544 -1.9768 -16.8461 H 0 0 0 0 0 0 -5.9497 -2.5468 -15.2660 H 0 0 0 0 0 0 -5.3101 -0.9155 -15.4501 H 0 0 0 0 0 0 -1.7611 -2.0950 -16.2934 H 0 0 0 0 0 0 -3.0255 -1.7762 -17.4704 H 0 0 0 0 0 0 -2.7469 -0.6427 -16.1516 H 0 0 0 0 0 0 -4.8915 -0.3868 -10.6341 H 0 0 0 0 0 0 -5.2899 -1.1476 -12.1485 H 0 0 0 0 0 0 -6.1333 -1.6335 -10.6788 H 0 0 0 0 0 0 -1.7178 -2.2552 -7.4677 H 0 0 0 0 0 0 -2.9171 -3.4579 -6.9874 H 0 0 0 0 0 0 -4.3370 0.0838 -4.8363 H 0 0 0 0 0 0 -4.9915 1.4836 -2.9105 H 0 0 0 0 0 0 -3.8216 1.2273 -0.7149 H 0 0 0 0 0 0 -1.3279 -1.8506 -2.3815 H 0 0 0 0 0 0 0.5473 -0.8677 0.4213 H 0 0 0 0 0 0 1.5808 0.7618 -1.0254 H 0 0 0 0 0 0 -0.0298 1.2745 -1.5557 H 0 0 0 0 0 0 0.4881 1.5728 0.1107 H 0 0 0 0 0 0 1 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 13 1 0 0 0 5 6 1 0 0 0 5 12 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 8 37 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 9 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 12 47 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 15 49 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 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 53 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC03490304 > -2.41565 > 0.000128343 > 1 > 28_R_25_29_54 > 28_R_25_29_54 > ZINC03490304-927 $$$$ ZINC03494917 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.6895 12.9050 -4.8637 C 0 0 0 0 0 0 0.1288 12.2502 -3.6108 C 0 0 0 0 0 0 -1.2313 11.8784 -3.5916 C 0 0 0 0 0 0 -1.7800 11.2533 -2.4601 C 0 0 0 0 0 0 -0.9740 11.0036 -1.3360 C 0 0 0 0 0 0 0.3918 11.3780 -1.3277 C 0 0 0 0 0 0 0.9525 12.0006 -2.4788 C 0 0 0 0 0 0 2.3854 12.3454 -2.5265 N 0 3 0 0 0 0 3.1861 11.4161 -2.5579 O 0 0 0 0 0 0 2.6876 13.5327 -2.5747 O 0 5 0 0 0 0 1.2039 11.1323 -0.1010 C 0 0 0 0 0 0 2.1287 11.8477 0.2781 O 0 0 0 0 0 0 0.8057 10.0306 0.5549 O 0 0 0 0 0 0 1.4651 9.6525 1.7607 C 0 0 0 0 0 0 0.8865 8.3324 2.2760 C 0 0 0 0 0 0 1.0573 8.0229 3.4522 O 0 0 0 0 0 0 0.2324 7.5769 1.3738 N 0 0 0 0 0 0 -0.4062 6.3129 1.5215 C 0 0 0 0 0 0 -0.7276 5.6163 0.3396 C 0 0 0 0 0 0 -1.3784 4.3587 0.3830 C 0 0 0 0 0 0 -1.7270 3.8119 1.6447 C 0 0 0 0 0 0 -1.4045 4.4930 2.8395 C 0 0 0 0 0 0 -0.7528 5.7478 2.7699 C 0 0 0 0 0 0 -1.7705 3.8868 4.0248 O 0 0 0 0 0 0 -1.3491 4.4761 5.2460 C 0 0 0 0 0 0 -2.3544 2.5932 1.7619 O 0 0 0 0 0 0 -3.5830 2.4597 1.0625 C 0 0 0 0 0 0 -1.6811 3.6285 -0.7495 O 0 0 0 0 0 0 -1.2205 4.0932 -2.0094 C 0 0 0 0 0 0 0.9673 13.9399 -4.6603 H 0 0 0 0 0 0 1.5749 12.3741 -5.2157 H 0 0 0 0 0 0 -0.0387 12.9084 -5.6752 H 0 0 0 0 0 0 -1.8624 12.0677 -4.4487 H 0 0 0 0 0 0 -2.8241 10.9728 -2.4518 H 0 0 0 0 0 0 -1.4241 10.5406 -0.4690 H 0 0 0 0 0 0 1.3361 10.4234 2.5228 H 0 0 0 0 0 0 2.5361 9.5224 1.5943 H 0 0 0 0 0 0 0.2300 7.9753 0.4470 H 0 0 0 0 0 0 -0.4568 6.0604 -0.6050 H 0 0 0 0 0 0 -0.5306 6.2821 3.6781 H 0 0 0 0 0 0 -1.6524 3.8378 6.0757 H 0 0 0 0 0 0 -1.8107 5.4527 5.3970 H 0 0 0 0 0 0 -0.2636 4.5775 5.2885 H 0 0 0 0 0 0 -4.1080 3.4107 0.9567 H 0 0 0 0 0 0 -3.4253 2.0307 0.0731 H 0 0 0 0 0 0 -4.2355 1.7815 1.6120 H 0 0 0 0 0 0 -1.6823 5.0445 -2.2764 H 0 0 0 0 0 0 -0.1348 4.1978 -2.0250 H 0 0 0 0 0 0 -1.4916 3.3698 -2.7783 H 0 0 0 0 0 0 1 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 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 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 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 28 1 0 0 0 21 22 2 0 0 0 21 26 1 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 41 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 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03494917 > 22.1549 > 6.82734e-05 > 1 > ZINC03494917-928 $$$$ ZINC03498108 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.7867 3.8007 4.3800 C 0 0 0 0 0 0 -2.1714 3.1155 4.2784 C 0 0 0 0 0 0 -2.4769 2.5875 5.6979 C 0 0 0 0 0 0 -3.1604 4.2428 3.8942 C 0 0 0 0 0 0 -2.1974 1.9519 3.2402 C 0 0 0 0 0 0 -1.0126 1.6172 2.5302 C 0 0 0 0 0 0 -0.9786 0.5725 1.5904 C 0 0 0 0 0 0 -2.1367 -0.1706 1.3273 C 0 0 0 0 0 0 -3.3246 0.1328 2.0093 C 0 0 0 0 0 0 -3.3697 1.1745 2.9687 C 0 0 0 0 0 0 -4.5853 1.4917 3.6287 N 0 0 0 0 0 0 -5.6925 0.7628 3.8587 C 0 0 0 0 0 0 -5.8604 -0.3998 3.4992 O 0 0 0 0 0 0 -6.7972 1.4794 4.6388 C 0 0 0 0 0 0 -6.1967 2.4453 5.4995 O 0 0 0 0 0 0 -6.8326 3.5808 5.8115 C 0 0 0 0 0 0 -7.9763 3.8559 5.4577 O 0 0 0 0 0 0 -5.9644 4.4826 6.6110 C 0 0 0 0 0 0 -5.1552 3.9332 7.6308 C 0 0 0 0 0 0 -4.3284 4.7567 8.4319 C 0 0 0 0 0 0 -4.3238 6.1530 8.2197 C 0 0 0 0 0 0 -5.1309 6.7026 7.1957 C 0 0 0 0 0 0 -5.9351 5.8813 6.3793 C 0 0 0 0 0 0 -6.6746 6.5065 5.2713 N 0 3 0 0 0 0 -7.3926 7.4626 5.5393 O 0 0 0 0 0 0 -6.4653 6.0838 4.1384 O 0 5 0 0 0 0 -3.5047 6.9079 9.0331 O 0 0 0 0 0 0 -3.5220 8.3207 8.8927 C 0 0 0 0 0 0 -3.5096 4.2730 9.4303 O 0 0 0 0 0 0 -3.4707 2.8730 9.6639 C 0 0 0 0 0 0 -0.4808 4.2418 3.4303 H 0 0 0 0 0 0 -0.0100 3.1046 4.6998 H 0 0 0 0 0 0 -0.7940 4.6105 5.1110 H 0 0 0 0 0 0 -2.4024 3.3828 6.4407 H 0 0 0 0 0 0 -3.4697 2.1586 5.8025 H 0 0 0 0 0 0 -1.7651 1.8121 5.9840 H 0 0 0 0 0 0 -2.9473 4.6202 2.8930 H 0 0 0 0 0 0 -4.2062 3.9504 3.9076 H 0 0 0 0 0 0 -3.0794 5.0882 4.5790 H 0 0 0 0 0 0 -0.0867 2.1477 2.6796 H 0 0 0 0 0 0 -0.0607 0.3442 1.0678 H 0 0 0 0 0 0 -2.1188 -0.9702 0.6011 H 0 0 0 0 0 0 -4.2011 -0.4491 1.7675 H 0 0 0 0 0 0 -4.5948 2.3910 4.0822 H 0 0 0 0 0 0 -7.4789 1.9253 3.9117 H 0 0 0 0 0 0 -7.3655 0.7607 5.2305 H 0 0 0 0 0 0 -5.1877 2.8665 7.7931 H 0 0 0 0 0 0 -5.1361 7.7626 6.9930 H 0 0 0 0 0 0 -2.8529 8.7624 9.6311 H 0 0 0 0 0 0 -3.1714 8.6277 7.9065 H 0 0 0 0 0 0 -4.5189 8.7280 9.0670 H 0 0 0 0 0 0 -2.7680 2.6641 10.4705 H 0 0 0 0 0 0 -4.4457 2.4927 9.9712 H 0 0 0 0 0 0 -3.1297 2.3290 8.7822 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 12 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 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 47 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03498108 > -7.23335 > 0.00011107 > 1 > ZINC03498108-929 $$$$ ZINC03498119 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 8.3014 5.9171 -5.0169 C 0 0 0 0 0 0 6.9092 6.2352 -4.5121 C 0 0 0 0 0 0 5.7968 6.0911 -5.3649 C 0 0 0 0 0 0 4.5008 6.3822 -4.8971 C 0 0 0 0 0 0 4.3035 6.8133 -3.5634 C 0 0 0 0 0 0 5.4229 6.9643 -2.7179 C 0 0 0 0 0 0 6.7182 6.6729 -3.1866 C 0 0 0 0 0 0 3.0334 7.1443 -3.0222 N 0 0 0 0 0 0 1.8060 6.7781 -3.4301 C 0 0 0 0 0 0 1.5849 6.0401 -4.3890 O 0 0 0 0 0 0 0.6281 7.3228 -2.5940 C 0 0 1 0 0 0 0.8541 8.3494 -2.2970 H 0 0 0 0 0 0 -0.6904 7.3511 -3.3855 C 0 0 0 0 0 0 0.4226 6.5064 -1.4398 O 0 0 0 0 0 0 1.2191 6.6036 -0.3530 C 0 0 0 0 0 0 2.1585 7.3968 -0.2712 O 0 0 0 0 0 0 0.8489 5.6302 0.7121 C 0 0 0 0 0 0 0.3017 4.3784 0.3443 C 0 0 0 0 0 0 -0.0069 3.3967 1.3168 C 0 0 0 0 0 0 0.2384 3.6681 2.6805 C 0 0 0 0 0 0 0.7754 4.9230 3.0517 C 0 0 0 0 0 0 1.0697 5.9078 2.0866 C 0 0 0 0 0 0 1.5683 7.2102 2.5559 N 0 3 0 0 0 0 0.9181 8.2096 2.2678 O 0 0 0 0 0 0 2.5693 7.2088 3.2632 O 0 5 0 0 0 0 -0.0734 2.6738 3.5846 O 0 0 0 0 0 0 0.1968 2.8961 4.9605 C 0 0 0 0 0 0 -0.5353 2.1599 1.0115 O 0 0 0 0 0 0 -0.7924 1.8443 -0.3488 C 0 0 0 0 0 0 8.3835 6.1185 -6.0854 H 0 0 0 0 0 0 9.0503 6.5206 -4.5032 H 0 0 0 0 0 0 8.5315 4.8651 -4.8468 H 0 0 0 0 0 0 5.9297 5.7578 -6.3840 H 0 0 0 0 0 0 3.6736 6.2725 -5.5822 H 0 0 0 0 0 0 5.2983 7.2987 -1.6978 H 0 0 0 0 0 0 7.5632 6.7866 -2.5231 H 0 0 0 0 0 0 3.0490 7.6490 -2.1451 H 0 0 0 0 0 0 -1.0016 6.3462 -3.6743 H 0 0 0 0 0 0 -1.4929 7.7910 -2.7938 H 0 0 0 0 0 0 -0.5881 7.9399 -4.2976 H 0 0 0 0 0 0 0.1417 4.1725 -0.7032 H 0 0 0 0 0 0 0.9623 5.1695 4.0856 H 0 0 0 0 0 0 -0.3826 3.7339 5.3506 H 0 0 0 0 0 0 -0.0846 2.0095 5.5286 H 0 0 0 0 0 0 1.2584 3.0755 5.1356 H 0 0 0 0 0 0 -1.2106 0.8397 -0.4106 H 0 0 0 0 0 0 0.1234 1.8558 -0.9413 H 0 0 0 0 0 0 -1.5183 2.5300 -0.7879 H 0 0 0 0 0 0 1 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 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 41 1 0 0 0 19 20 1 0 0 0 19 28 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 1 0 0 0 23 24 2 0 0 0 23 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 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 CHG 2 23 1 25 -1 M END > ZINC03498119 > 11_R_14_9_13_12 > -13.0697 > 7.28338e-05 > 1 > 11_R_14_9_13_12 > 11_R_14_9_13_12 > ZINC03498119-930 $$$$ ZINC03498301 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -7.1046 -3.9604 -1.0869 C 0 0 0 0 0 0 -5.6160 -3.6839 -1.1242 C 0 0 0 0 0 0 -4.7070 -4.7369 -1.3375 C 0 0 0 0 0 0 -3.3187 -4.4924 -1.3709 C 0 0 0 0 0 0 -2.8359 -3.1658 -1.2109 C 0 0 0 0 0 0 -3.7508 -2.1108 -0.9699 C 0 0 0 0 0 0 -5.1348 -2.3754 -0.9331 C 0 0 0 0 0 0 -3.2693 -0.6847 -0.7631 C 0 0 0 0 0 0 -1.4490 -2.8703 -1.2110 N 0 0 0 0 0 0 -0.6081 -2.9966 -2.2502 C 0 0 0 0 0 0 -0.9399 -3.4551 -3.3427 O 0 0 0 0 0 0 0.8417 -2.5221 -2.0221 C 0 0 1 0 0 0 1.1221 -2.7274 -0.9865 H 0 0 0 0 0 0 1.8451 -3.2561 -2.9274 C 0 0 0 0 0 0 0.9472 -1.1258 -2.3000 O 0 0 0 0 0 0 0.5118 -0.1990 -1.4212 C 0 0 0 0 0 0 0.0399 -0.4817 -0.3191 O 0 0 0 0 0 0 0.6321 1.1884 -1.9495 C 0 0 0 0 0 0 0.5098 1.4110 -3.3414 C 0 0 0 0 0 0 0.5508 2.7184 -3.8831 C 0 0 0 0 0 0 0.7142 3.8237 -3.0198 C 0 0 0 0 0 0 0.8469 3.6031 -1.6289 C 0 0 0 0 0 0 0.8200 2.3011 -1.0885 C 0 0 0 0 0 0 1.0208 2.1486 0.3608 N 0 3 0 0 0 0 1.9724 1.4731 0.7385 O 0 0 0 0 0 0 0.2596 2.7597 1.1020 O 0 5 0 0 0 0 0.7396 5.0751 -3.5999 O 0 0 0 0 0 0 0.8700 6.2121 -2.7598 C 0 0 0 0 0 0 0.4292 2.9904 -5.2297 O 0 0 0 0 0 0 0.2564 1.9076 -6.1320 C 0 0 0 0 0 0 -2.3833 -5.6751 -1.5614 C 0 0 0 0 0 0 -7.4172 -4.1994 -0.0703 H 0 0 0 0 0 0 -7.6708 -3.0927 -1.4266 H 0 0 0 0 0 0 -7.3603 -4.8010 -1.7326 H 0 0 0 0 0 0 -5.0781 -5.7428 -1.4699 H 0 0 0 0 0 0 -5.8341 -1.5705 -0.7590 H 0 0 0 0 0 0 -2.6611 -0.3618 -1.6082 H 0 0 0 0 0 0 -4.1047 0.0095 -0.6717 H 0 0 0 0 0 0 -2.6734 -0.6118 0.1468 H 0 0 0 0 0 0 -1.1061 -2.3230 -0.4330 H 0 0 0 0 0 0 2.8670 -2.9445 -2.7127 H 0 0 0 0 0 0 1.7881 -4.3354 -2.7818 H 0 0 0 0 0 0 1.6497 -3.0545 -3.9816 H 0 0 0 0 0 0 0.3603 0.5607 -3.9895 H 0 0 0 0 0 0 0.9859 4.4232 -0.9414 H 0 0 0 0 0 0 0.8528 7.1137 -3.3721 H 0 0 0 0 0 0 0.0449 6.2812 -2.0496 H 0 0 0 0 0 0 1.8164 6.2011 -2.2176 H 0 0 0 0 0 0 0.1833 2.2959 -7.1478 H 0 0 0 0 0 0 1.1051 1.2230 -6.1021 H 0 0 0 0 0 0 -0.6621 1.3571 -5.9240 H 0 0 0 0 0 0 -1.4990 -5.5842 -0.9313 H 0 0 0 0 0 0 -2.8759 -6.6120 -1.3017 H 0 0 0 0 0 0 -2.0656 -5.7400 -2.6021 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 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 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 14 1 0 0 0 12 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 27 1 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 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03498301 > 12_R_15_10_14_13 > -18.484 > 9.10931e-05 > 1 > 12_R_15_10_14_13 > 12_R_15_10_14_13 > ZINC03498301-931 $$$$ ZINC03498304 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.1463 1.3785 -4.6083 C 0 0 0 0 0 0 1.1907 0.9006 -3.6210 C 0 0 0 0 0 0 0.8019 0.4315 -2.3524 C 0 0 0 0 0 0 1.7648 -0.0191 -1.4260 C 0 0 0 0 0 0 3.1433 0.0250 -1.7691 C 0 0 0 0 0 0 3.5300 0.4708 -3.0570 C 0 0 0 0 0 0 2.5531 0.9109 -3.9726 C 0 0 0 0 0 0 4.9908 0.4972 -3.4708 C 0 0 0 0 0 0 4.1525 -0.4378 -0.8860 N 0 0 0 0 0 0 4.4659 0.0833 0.3110 C 0 0 0 0 0 0 3.8702 1.0330 0.8182 O 0 0 0 0 0 0 5.6398 -0.5765 1.0619 C 0 0 2 0 0 0 5.6481 -1.6447 0.8340 H 0 0 0 0 0 0 5.5088 -0.4330 2.5877 C 0 0 0 0 0 0 6.8754 0.0264 0.6765 O 0 0 0 0 0 0 7.4858 -0.2870 -0.4872 C 0 0 0 0 0 0 7.0236 -1.1201 -1.2667 O 0 0 0 0 0 0 8.7680 0.4639 -0.6917 C 0 0 0 0 0 0 9.2941 1.2617 0.3564 C 0 0 0 0 0 0 10.5177 1.9607 0.2158 C 0 0 0 0 0 0 11.2408 1.8614 -0.9914 C 0 0 0 0 0 0 10.7210 1.0744 -2.0438 C 0 0 0 0 0 0 9.4978 0.3879 -1.9097 C 0 0 0 0 0 0 9.0235 -0.3786 -3.0678 N 0 3 0 0 0 0 9.5897 -1.4371 -3.3130 O 0 0 0 0 0 0 8.1321 0.1179 -3.7469 O 0 5 0 0 0 0 12.4301 2.5557 -1.0717 O 0 0 0 0 0 0 13.1881 2.4710 -2.2691 C 0 0 0 0 0 0 11.0676 2.7457 1.2077 O 0 0 0 0 0 0 10.3364 2.9429 2.4086 C 0 0 0 0 0 0 1.2794 -0.5581 -0.0903 C 0 0 0 0 0 0 -0.2017 0.5458 -5.2198 H 0 0 0 0 0 0 -0.7115 1.8075 -4.0897 H 0 0 0 0 0 0 0.5558 2.1435 -5.2685 H 0 0 0 0 0 0 -0.2460 0.4103 -2.0904 H 0 0 0 0 0 0 2.8494 1.2603 -4.9511 H 0 0 0 0 0 0 5.5762 1.0915 -2.7690 H 0 0 0 0 0 0 5.3987 -0.5133 -3.4963 H 0 0 0 0 0 0 5.1208 0.9330 -4.4615 H 0 0 0 0 0 0 4.8260 -1.0838 -1.2745 H 0 0 0 0 0 0 6.3154 -0.9551 3.1015 H 0 0 0 0 0 0 5.5420 0.6142 2.8916 H 0 0 0 0 0 0 4.5644 -0.8487 2.9408 H 0 0 0 0 0 0 8.7534 1.3298 1.2869 H 0 0 0 0 0 0 11.2411 0.9809 -2.9846 H 0 0 0 0 0 0 13.4927 1.4445 -2.4773 H 0 0 0 0 0 0 12.6334 2.8655 -3.1214 H 0 0 0 0 0 0 14.0942 3.0674 -2.1625 H 0 0 0 0 0 0 9.3630 3.3956 2.2148 H 0 0 0 0 0 0 10.2008 2.0065 2.9511 H 0 0 0 0 0 0 10.8904 3.6209 3.0578 H 0 0 0 0 0 0 1.3613 0.2108 0.6781 H 0 0 0 0 0 0 0.2355 -0.8660 -0.1470 H 0 0 0 0 0 0 1.8602 -1.4261 0.2201 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 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 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 14 1 0 0 0 12 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 14 43 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 44 1 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 2 0 0 0 21 27 1 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 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC03498304 > 12_S_15_10_14_13 > -18.4756 > 9.84472e-05 > 1 > 12_S_15_10_14_13 > 12_S_15_10_14_13 > ZINC03498304-932 $$$$ ZINC03498348 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -4.8394 1.3784 1.1085 C 0 0 0 0 0 0 -3.4754 1.1409 0.4859 C 0 0 0 0 0 0 -3.3844 0.4374 -0.7324 C 0 0 0 0 0 0 -2.1336 0.2027 -1.3328 C 0 0 0 0 0 0 -0.9500 0.6764 -0.7206 C 0 0 0 0 0 0 -1.0443 1.3727 0.5030 C 0 0 0 0 0 0 -2.2959 1.6108 1.1089 C 0 0 0 0 0 0 -2.3565 2.3685 2.4236 C 0 0 0 0 0 0 0.3537 0.4779 -1.2499 N 0 0 0 0 0 0 0.7477 0.0664 -2.4692 C 0 0 0 0 0 0 -0.0100 -0.2528 -3.3816 O 0 0 0 0 0 0 2.2595 0.0072 -2.6996 C 0 0 0 0 0 0 2.9096 0.9140 -1.8136 O 0 0 0 0 0 0 4.2418 1.0558 -1.8628 C 0 0 0 0 0 0 4.9645 0.4355 -2.6394 O 0 0 0 0 0 0 4.7317 2.0601 -0.8779 C 0 0 0 0 0 0 3.9177 3.1744 -0.5642 C 0 0 0 0 0 0 4.3608 4.1805 0.3276 C 0 0 0 0 0 0 5.6431 4.0773 0.9097 C 0 0 0 0 0 0 6.4560 2.9609 0.6028 C 0 0 0 0 0 0 6.0094 1.9474 -0.2701 C 0 0 0 0 0 0 6.8815 0.7813 -0.4821 N 0 3 0 0 0 0 8.0276 0.9957 -0.8596 O 0 0 0 0 0 0 6.4352 -0.3241 -0.1925 O 0 5 0 0 0 0 6.0270 5.0889 1.7652 O 0 0 0 0 0 0 7.3324 5.0493 2.3225 C 0 0 0 0 0 0 3.6066 5.2841 0.6676 O 0 0 0 0 0 0 2.3192 5.4382 0.0887 C 0 0 0 0 0 0 -5.0324 2.4465 1.2103 H 0 0 0 0 0 0 -5.6357 0.9524 0.4977 H 0 0 0 0 0 0 -4.8942 0.9190 2.0956 H 0 0 0 0 0 0 -4.2760 0.0684 -1.2182 H 0 0 0 0 0 0 -2.1130 -0.3486 -2.2604 H 0 0 0 0 0 0 -0.1484 1.7342 0.9860 H 0 0 0 0 0 0 -2.9492 3.2768 2.3134 H 0 0 0 0 0 0 -2.8096 1.7507 3.1991 H 0 0 0 0 0 0 -1.3627 2.6580 2.7659 H 0 0 0 0 0 0 1.1186 0.7343 -0.6456 H 0 0 0 0 0 0 2.6052 -1.0139 -2.5294 H 0 0 0 0 0 0 2.4735 0.2651 -3.7387 H 0 0 0 0 0 0 2.9516 3.2584 -1.0373 H 0 0 0 0 0 0 7.4347 2.8419 1.0417 H 0 0 0 0 0 0 7.4842 5.9328 2.9426 H 0 0 0 0 0 0 7.4680 4.1740 2.9590 H 0 0 0 0 0 0 8.0990 5.0565 1.5465 H 0 0 0 0 0 0 2.3770 5.5192 -0.9975 H 0 0 0 0 0 0 1.6583 4.6130 0.3574 H 0 0 0 0 0 0 1.8663 6.3564 0.4624 H 0 0 0 0 0 0 1 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 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 41 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 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 CHG 2 22 1 24 -1 M END > ZINC03498348 > -12.0974 > 7.69326e-05 > 1 > ZINC03498348-933 $$$$ ZINC03498350 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -5.5139 3.0878 1.0390 C 0 0 0 0 0 0 -4.6326 2.1044 1.8234 C 0 0 0 0 0 0 -5.3946 0.8201 2.1823 C 0 0 0 0 0 0 -3.3413 1.7963 1.0776 C 0 0 0 0 0 0 -2.0967 2.1414 1.6430 C 0 0 0 0 0 0 -0.9004 1.8584 0.9567 C 0 0 0 0 0 0 -0.9271 1.2315 -0.3072 C 0 0 0 0 0 0 -2.1767 0.8777 -0.8700 C 0 0 0 0 0 0 -3.3719 1.1616 -0.1821 C 0 0 0 0 0 0 0.3259 0.9735 -0.9264 N 0 0 0 0 0 0 0.6149 0.6113 -2.1900 C 0 0 0 0 0 0 -0.2172 0.4166 -3.0722 O 0 0 0 0 0 0 2.1003 0.4429 -2.5156 C 0 0 0 0 0 0 2.8722 1.2708 -1.6505 O 0 0 0 0 0 0 4.2079 1.2920 -1.7673 C 0 0 0 0 0 0 4.8307 0.6219 -2.5880 O 0 0 0 0 0 0 4.8383 2.2297 -0.7972 C 0 0 0 0 0 0 4.1546 3.4153 -0.4383 C 0 0 0 0 0 0 4.7367 4.3621 0.4385 C 0 0 0 0 0 0 6.0271 4.1246 0.9602 C 0 0 0 0 0 0 6.7093 2.9361 0.6088 C 0 0 0 0 0 0 6.1245 1.9827 -0.2499 C 0 0 0 0 0 0 6.8646 0.7378 -0.5107 N 0 3 0 0 0 0 8.0104 0.8410 -0.9331 O 0 0 0 0 0 0 6.3205 -0.3212 -0.2151 O 0 5 0 0 0 0 6.5490 5.0831 1.8038 O 0 0 0 0 0 0 7.8673 4.9066 2.3009 C 0 0 0 0 0 0 4.1140 5.5321 0.8199 O 0 0 0 0 0 0 2.8263 5.8239 0.2974 C 0 0 0 0 0 0 -5.8354 2.6698 0.0849 H 0 0 0 0 0 0 -6.4093 3.3495 1.6031 H 0 0 0 0 0 0 -4.9748 4.0124 0.8303 H 0 0 0 0 0 0 -4.3658 2.5919 2.7624 H 0 0 0 0 0 0 -4.7717 0.1513 2.7771 H 0 0 0 0 0 0 -6.2880 1.0430 2.7659 H 0 0 0 0 0 0 -5.7093 0.2748 1.2923 H 0 0 0 0 0 0 -2.0523 2.6250 2.6080 H 0 0 0 0 0 0 0.0387 2.1332 1.4142 H 0 0 0 0 0 0 -2.2497 0.3820 -1.8259 H 0 0 0 0 0 0 -4.3154 0.8854 -0.6294 H 0 0 0 0 0 0 1.1417 1.1331 -0.3562 H 0 0 0 0 0 0 2.3730 -0.6067 -2.3921 H 0 0 0 0 0 0 2.2722 0.7135 -3.5593 H 0 0 0 0 0 0 3.1811 3.5999 -0.8657 H 0 0 0 0 0 0 7.6900 2.7151 1.0013 H 0 0 0 0 0 0 8.5954 4.8458 1.4909 H 0 0 0 0 0 0 8.1347 5.7633 2.9194 H 0 0 0 0 0 0 7.9423 4.0149 2.9246 H 0 0 0 0 0 0 2.8467 5.9098 -0.7898 H 0 0 0 0 0 0 2.0957 5.0682 0.5891 H 0 0 0 0 0 0 2.4866 6.7799 0.6958 H 0 0 0 0 0 0 1 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 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 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 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 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 44 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 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 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 CHG 2 23 1 25 -1 M END > ZINC03498350 > -13.3929 > 9.04243e-05 > 1 > ZINC03498350-934 $$$$ ZINC03498356 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 4.8546 0.9052 -0.8091 C 0 0 0 0 0 0 3.4635 0.6976 -0.2461 C 0 0 0 0 0 0 3.2702 -0.1218 0.8828 C 0 0 0 0 0 0 1.9776 -0.3145 1.4056 C 0 0 0 0 0 0 0.8587 0.3101 0.8019 C 0 0 0 0 0 0 1.0564 1.1264 -0.3343 C 0 0 0 0 0 0 2.3569 1.3212 -0.8554 C 0 0 0 0 0 0 -0.1152 1.7155 -0.8693 N 0 0 0 0 0 0 -0.3286 2.4237 -1.9905 C 0 0 0 0 0 0 0.5440 2.7483 -2.7921 O 0 0 0 0 0 0 -1.7815 2.8379 -2.2473 C 0 0 0 0 0 0 -2.6389 2.0909 -1.3890 O 0 0 0 0 0 0 -3.9639 2.2644 -1.4281 C 0 0 0 0 0 0 -4.5283 3.0443 -2.1917 O 0 0 0 0 0 0 -4.6596 1.3867 -0.4451 C 0 0 0 0 0 0 -4.1056 0.1209 -0.1369 C 0 0 0 0 0 0 -4.7468 -0.7641 0.7617 C 0 0 0 0 0 0 -5.9639 -0.3801 1.3652 C 0 0 0 0 0 0 -6.5188 0.8856 1.0614 C 0 0 0 0 0 0 -5.8753 1.7748 0.1759 C 0 0 0 0 0 0 -6.4771 3.1007 -0.0337 N 0 3 0 0 0 0 -7.6417 3.1366 -0.4144 O 0 0 0 0 0 0 -5.8065 4.0846 0.2610 O 0 5 0 0 0 0 -6.5455 -1.2807 2.2331 O 0 0 0 0 0 0 -7.7944 -0.9484 2.8212 C 0 0 0 0 0 0 -4.2432 -2.0042 1.0941 O 0 0 0 0 0 0 -3.1748 -2.5319 0.3211 C 0 0 0 0 0 0 -0.4409 0.1692 1.2519 O 0 0 0 0 0 0 -0.6613 -0.5579 2.4523 C 0 0 0 0 0 0 5.6140 0.7800 -0.0368 H 0 0 0 0 0 0 5.0499 0.1851 -1.6040 H 0 0 0 0 0 0 4.9592 1.9088 -1.2228 H 0 0 0 0 0 0 4.1134 -0.6065 1.3539 H 0 0 0 0 0 0 1.8722 -0.9495 2.2713 H 0 0 0 0 0 0 2.5264 1.9470 -1.7184 H 0 0 0 0 0 0 -0.9483 1.5224 -0.3313 H 0 0 0 0 0 0 -1.8857 3.9082 -2.0610 H 0 0 0 0 0 0 -2.0281 2.6520 -3.2942 H 0 0 0 0 0 0 -3.1807 -0.1704 -0.6104 H 0 0 0 0 0 0 -7.4418 1.2165 1.5122 H 0 0 0 0 0 0 -7.7152 -0.0615 3.4512 H 0 0 0 0 0 0 -8.5630 -0.7886 2.0638 H 0 0 0 0 0 0 -8.1231 -1.7725 3.4542 H 0 0 0 0 0 0 -2.9687 -3.5522 0.6441 H 0 0 0 0 0 0 -3.4284 -2.5671 -0.7394 H 0 0 0 0 0 0 -2.2592 -1.9555 0.4536 H 0 0 0 0 0 0 -1.7244 -0.5393 2.6935 H 0 0 0 0 0 0 -0.3678 -1.6029 2.3448 H 0 0 0 0 0 0 -0.1242 -0.1153 3.2923 H 0 0 0 0 0 0 1 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 28 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 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 39 1 0 0 0 17 18 1 0 0 0 17 26 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 1 0 0 0 21 22 2 0 0 0 21 23 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 27 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03498356 > -16.6656 > 0.000117263 > 1 > ZINC03498356-935 $$$$ ZINC03498386 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -1.0373 3.9687 -0.1100 C 0 0 0 0 0 0 0.1448 3.1904 0.2542 N 0 0 0 0 0 0 1.1809 3.9585 0.9408 C 0 0 0 0 0 0 0.2695 1.8668 -0.0262 C 0 0 0 0 0 0 -0.5988 1.2311 -0.9443 C 0 0 0 0 0 0 -0.4714 -0.1402 -1.2371 C 0 0 0 0 0 0 0.5372 -0.9133 -0.6175 C 0 0 0 0 0 0 1.4000 -0.2883 0.3050 C 0 0 0 0 0 0 1.2702 1.0832 0.5943 C 0 0 0 0 0 0 0.7306 -2.3026 -0.8461 N 0 0 0 0 0 0 0.2286 -3.1057 -1.8025 C 0 0 0 0 0 0 -0.5436 -2.7450 -2.6866 O 0 0 0 0 0 0 0.6780 -4.5674 -1.7546 C 0 0 0 0 0 0 1.9603 -4.6492 -1.1393 O 0 0 0 0 0 0 2.5531 -5.8434 -0.9946 C 0 0 0 0 0 0 2.0490 -6.9030 -1.3599 O 0 0 0 0 0 0 3.8918 -5.7281 -0.3530 C 0 0 0 0 0 0 4.6895 -4.5901 -0.6189 C 0 0 0 0 0 0 5.9900 -4.4617 -0.0747 C 0 0 0 0 0 0 6.5058 -5.4905 0.7434 C 0 0 0 0 0 0 5.7069 -6.6255 1.0166 C 0 0 0 0 0 0 4.4044 -6.7480 0.4906 C 0 0 0 0 0 0 3.6069 -7.9224 0.8786 N 0 3 0 0 0 0 4.1012 -9.0276 0.6881 O 0 0 0 0 0 0 2.5344 -7.7228 1.4398 O 0 5 0 0 0 0 7.7803 -5.3165 1.2414 O 0 0 0 0 0 0 8.3546 -6.3566 2.0189 C 0 0 0 0 0 0 6.8080 -3.3748 -0.3022 O 0 0 0 0 0 0 6.3433 -2.3335 -1.1482 C 0 0 0 0 0 0 -1.9502 3.4142 0.1119 H 0 0 0 0 0 0 -1.0954 4.9087 0.4400 H 0 0 0 0 0 0 -1.0266 4.2025 -1.1753 H 0 0 0 0 0 0 2.1695 3.7107 0.5518 H 0 0 0 0 0 0 1.0489 5.0332 0.8100 H 0 0 0 0 0 0 1.1675 3.7460 2.0105 H 0 0 0 0 0 0 -1.3753 1.7841 -1.4495 H 0 0 0 0 0 0 -1.1674 -0.5708 -1.9402 H 0 0 0 0 0 0 2.1749 -0.8518 0.8030 H 0 0 0 0 0 0 1.9484 1.5180 1.3118 H 0 0 0 0 0 0 1.3847 -2.7657 -0.2343 H 0 0 0 0 0 0 -0.0586 -5.1457 -1.1940 H 0 0 0 0 0 0 0.7146 -4.9659 -2.7705 H 0 0 0 0 0 0 4.2957 -3.8236 -1.2683 H 0 0 0 0 0 0 6.0634 -7.4232 1.6502 H 0 0 0 0 0 0 8.4180 -7.2887 1.4557 H 0 0 0 0 0 0 9.3686 -6.0743 2.3021 H 0 0 0 0 0 0 7.7917 -6.5250 2.9379 H 0 0 0 0 0 0 6.1420 -2.6980 -2.1564 H 0 0 0 0 0 0 5.4458 -1.8619 -0.7458 H 0 0 0 0 0 0 7.1119 -1.5645 -1.2247 H 0 0 0 0 0 0 1 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 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 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 43 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03498386 > -12.4436 > 9.04492e-05 > 1 > ZINC03498386-936 $$$$ ZINC03498403 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -4.2265 -1.7192 2.5195 C 0 0 0 0 0 0 -2.8654 -1.9189 1.8502 C 0 0 0 0 0 0 -2.8836 -1.2637 0.5899 O 0 0 0 0 0 0 -1.7009 -1.1785 -0.1207 C 0 0 0 0 0 0 -0.5150 -1.8696 0.2312 C 0 0 0 0 0 0 0.6495 -1.7283 -0.5472 C 0 0 0 0 0 0 0.6426 -0.8984 -1.6828 C 0 0 0 0 0 0 -0.5297 -0.2099 -2.0450 C 0 0 0 0 0 0 -1.7028 -0.3513 -1.2666 C 0 0 0 0 0 0 -2.9321 0.2945 -1.5469 N 0 0 0 0 0 0 -3.3168 1.0768 -2.5690 C 0 0 0 0 0 0 -2.5842 1.4478 -3.4826 O 0 0 0 0 0 0 -4.7823 1.5217 -2.5488 C 0 0 0 0 0 0 -5.5215 0.6460 -1.7031 O 0 0 0 0 0 0 -6.8454 0.7816 -1.5717 C 0 0 0 0 0 0 -7.5024 1.6458 -2.1474 O 0 0 0 0 0 0 -7.4158 -0.2522 -0.6617 C 0 0 0 0 0 0 -6.7984 -1.5241 -0.5888 C 0 0 0 0 0 0 -7.3248 -2.5528 0.2280 C 0 0 0 0 0 0 -8.4941 -2.3110 0.9812 C 0 0 0 0 0 0 -9.1112 -1.0396 0.9141 C 0 0 0 0 0 0 -8.5779 -0.0072 0.1151 C 0 0 0 0 0 0 -9.2335 1.3091 0.1562 N 0 3 0 0 0 0 -10.4285 1.3519 -0.1126 O 0 0 0 0 0 0 -8.5662 2.2663 0.5346 O 0 5 0 0 0 0 -8.9655 -3.3487 1.7581 O 0 0 0 0 0 0 -10.1709 -3.1605 2.4845 C 0 0 0 0 0 0 -6.7544 -3.8039 0.3386 O 0 0 0 0 0 0 -5.6085 -4.1050 -0.4452 C 0 0 0 0 0 0 -4.2523 -2.1957 3.4996 H 0 0 0 0 0 0 -4.4444 -0.6600 2.6566 H 0 0 0 0 0 0 -5.0276 -2.1513 1.9215 H 0 0 0 0 0 0 -2.6700 -2.9844 1.7203 H 0 0 0 0 0 0 -2.0841 -1.5023 2.4883 H 0 0 0 0 0 0 -0.4728 -2.5177 1.0927 H 0 0 0 0 0 0 1.5505 -2.2578 -0.2725 H 0 0 0 0 0 0 1.5365 -0.7884 -2.2798 H 0 0 0 0 0 0 -0.5023 0.4192 -2.9215 H 0 0 0 0 0 0 -3.6602 0.0876 -0.8776 H 0 0 0 0 0 0 -4.8413 2.5490 -2.1855 H 0 0 0 0 0 0 -5.1765 1.5004 -3.5667 H 0 0 0 0 0 0 -5.9168 -1.7075 -1.1833 H 0 0 0 0 0 0 -9.9975 -0.8151 1.4875 H 0 0 0 0 0 0 -10.4173 -4.0805 3.0144 H 0 0 0 0 0 0 -10.0687 -2.3698 3.2288 H 0 0 0 0 0 0 -11.0056 -2.9294 1.8212 H 0 0 0 0 0 0 -4.7679 -3.4556 -0.1972 H 0 0 0 0 0 0 -5.2988 -5.1310 -0.2469 H 0 0 0 0 0 0 -5.8235 -4.0272 -1.5117 H 0 0 0 0 0 0 1 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 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 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 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 42 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 25 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 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03498403 > -19.0084 > 7.70236e-05 > 1 > ZINC03498403-937 $$$$ ZINC03498412 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.5442 3.0263 1.1194 C 0 0 0 0 0 0 0.4650 2.3616 0.2055 C 0 0 0 0 0 0 0.1716 1.1146 -0.3801 C 0 0 0 0 0 0 1.1124 0.4917 -1.2236 C 0 0 0 0 0 0 2.3468 1.1200 -1.4869 C 0 0 0 0 0 0 2.6487 2.3763 -0.9083 C 0 0 0 0 0 0 1.7021 2.9844 -0.0560 C 0 0 0 0 0 0 3.8713 3.0719 -1.1111 N 0 0 0 0 0 0 4.8458 2.8785 -2.0189 C 0 0 0 0 0 0 4.8507 1.9897 -2.8666 O 0 0 0 0 0 0 6.0176 3.8612 -1.9621 C 0 0 0 0 0 0 5.5818 5.0846 -1.3763 O 0 0 0 0 0 0 6.4385 6.1086 -1.2547 C 0 0 0 0 0 0 7.6111 6.0627 -1.6197 O 0 0 0 0 0 0 5.7949 7.3034 -0.6406 C 0 0 0 0 0 0 4.4269 7.5596 -0.8967 C 0 0 0 0 0 0 3.7845 8.7087 -0.3766 C 0 0 0 0 0 0 4.5229 9.6233 0.4057 C 0 0 0 0 0 0 5.8889 9.3659 0.6687 C 0 0 0 0 0 0 6.5265 8.2121 0.1679 C 0 0 0 0 0 0 7.9290 7.9759 0.5455 N 0 3 0 0 0 0 8.7341 8.8697 0.3108 O 0 0 0 0 0 0 8.1911 6.9367 1.1422 O 0 5 0 0 0 0 3.8494 10.7293 0.8808 O 0 0 0 0 0 0 4.5738 11.7004 1.6212 C 0 0 0 0 0 0 2.4550 9.0034 -0.5949 O 0 0 0 0 0 0 1.6806 8.1217 -1.3944 C 0 0 0 0 0 0 0.7985 -0.8504 -1.8525 C 0 0 0 0 0 0 -0.3842 2.7089 2.1501 H 0 0 0 0 0 0 -0.4564 4.1122 1.0759 H 0 0 0 0 0 0 -1.5623 2.7610 0.8329 H 0 0 0 0 0 0 -0.7752 0.6332 -0.1801 H 0 0 0 0 0 0 3.0499 0.6154 -2.1320 H 0 0 0 0 0 0 1.9177 3.9386 0.4022 H 0 0 0 0 0 0 4.0225 3.8774 -0.5244 H 0 0 0 0 0 0 6.8248 3.4181 -1.3761 H 0 0 0 0 0 0 6.3916 4.0313 -2.9737 H 0 0 0 0 0 0 3.8796 6.8694 -1.5200 H 0 0 0 0 0 0 6.4793 10.0351 1.2755 H 0 0 0 0 0 0 3.9053 12.5184 1.8897 H 0 0 0 0 0 0 4.9696 11.2821 2.5475 H 0 0 0 0 0 0 5.3911 12.1227 1.0349 H 0 0 0 0 0 0 0.6620 8.5032 -1.4645 H 0 0 0 0 0 0 2.0754 8.0520 -2.4089 H 0 0 0 0 0 0 1.6285 7.1247 -0.9550 H 0 0 0 0 0 0 0.3684 -0.7088 -2.8442 H 0 0 0 0 0 0 1.7024 -1.4520 -1.9534 H 0 0 0 0 0 0 0.0877 -1.4117 -1.2456 H 0 0 0 0 0 0 1 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 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 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 26 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 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 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 1 0 0 0 27 43 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 28 48 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03498412 > -9.4668 > 3.90641e-05 > 1 > ZINC03498412-938 $$$$ ZINC03498414 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.5007 2.0584 -0.0856 C 0 0 0 0 0 0 -0.8796 1.4048 0.0552 C 0 0 0 0 0 0 -0.8026 0.0200 0.6868 C 0 0 0 0 0 0 -0.8440 -1.1010 -0.1686 C 0 0 0 0 0 0 -0.7286 -2.4025 0.3490 C 0 0 0 0 0 0 -0.5522 -2.5952 1.7296 C 0 0 0 0 0 0 -0.5013 -1.4910 2.6046 C 0 0 0 0 0 0 -0.6569 -0.1774 2.0879 C 0 0 0 0 0 0 -0.5842 0.9131 2.9880 N 0 0 0 0 0 0 -1.6167 1.6727 3.3855 C 0 0 0 0 0 0 -2.7265 1.6658 2.8569 O 0 0 0 0 0 0 -1.3438 2.5822 4.5766 C 0 0 0 0 0 0 -1.0864 1.7483 5.6968 O 0 0 0 0 0 0 -0.6022 2.2703 6.8273 C 0 0 0 0 0 0 -0.3157 3.4574 6.9681 O 0 0 0 0 0 0 -0.4498 1.2407 7.8882 C 0 0 0 0 0 0 -1.4401 0.2403 8.0213 C 0 0 0 0 0 0 -1.3685 -0.7284 9.0506 C 0 0 0 0 0 0 -0.2870 -0.6995 9.9584 C 0 0 0 0 0 0 0.7090 0.2961 9.8200 C 0 0 0 0 0 0 0.6455 1.2566 8.7893 C 0 0 0 0 0 0 1.7533 2.2173 8.6606 N 0 3 0 0 0 0 2.0676 2.8535 9.6598 O 0 0 0 0 0 0 2.3443 2.2675 7.5863 O 0 5 0 0 0 0 -0.2676 -1.6668 10.9416 O 0 0 0 0 0 0 0.7746 -1.6365 11.9052 C 0 0 0 0 0 0 -2.3092 -1.7208 9.2276 O 0 0 0 0 0 0 -3.5161 -1.6557 8.4819 C 0 0 0 0 0 0 -0.2871 -1.7556 4.0904 C 0 0 0 0 0 0 -1.6057 -1.8654 4.8643 C 0 0 0 0 0 0 0.9769 2.1920 0.8855 H 0 0 0 0 0 0 1.1617 1.4473 -0.7009 H 0 0 0 0 0 0 0.4199 3.0390 -0.5547 H 0 0 0 0 0 0 -1.3394 1.3225 -0.9302 H 0 0 0 0 0 0 -1.5469 2.0504 0.6219 H 0 0 0 0 0 0 -0.9578 -0.9665 -1.2344 H 0 0 0 0 0 0 -0.7643 -3.2534 -0.3159 H 0 0 0 0 0 0 -0.4537 -3.5995 2.1151 H 0 0 0 0 0 0 0.2359 0.9543 3.5707 H 0 0 0 0 0 0 -0.4926 3.2263 4.3462 H 0 0 0 0 0 0 -2.2074 3.2212 4.7687 H 0 0 0 0 0 0 -2.2673 0.2387 7.3275 H 0 0 0 0 0 0 1.5554 0.3396 10.4882 H 0 0 0 0 0 0 1.7508 -1.7846 11.4418 H 0 0 0 0 0 0 0.7758 -0.6994 12.4636 H 0 0 0 0 0 0 0.6247 -2.4451 12.6206 H 0 0 0 0 0 0 -4.0317 -0.7068 8.6363 H 0 0 0 0 0 0 -3.3380 -1.8015 7.4164 H 0 0 0 0 0 0 -4.1846 -2.4502 8.8133 H 0 0 0 0 0 0 0.2757 -2.6827 4.2067 H 0 0 0 0 0 0 0.3418 -0.9808 4.5286 H 0 0 0 0 0 0 -1.4183 -2.0700 5.9184 H 0 0 0 0 0 0 -2.1848 -0.9443 4.7985 H 0 0 0 0 0 0 -2.2236 -2.6737 4.4722 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 29 1 0 0 0 8 9 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 13 1 0 0 0 12 40 1 0 0 0 12 41 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 42 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 25 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 22 24 1 0 0 0 25 26 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 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 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03498414 > -10.5581 > 0.000110408 > 1 > ZINC03498414-939 $$$$ ZINC03498435 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.4403 0.0543 1.3565 C 0 0 0 0 0 0 -0.9501 0.8128 2.5906 C 0 0 0 0 0 0 0.1706 1.4076 3.4679 C 0 0 1 0 0 0 0.8838 0.6080 3.6749 H 0 0 0 0 0 0 0.9423 2.5361 2.7635 C 0 0 0 0 0 0 -0.3781 1.8803 4.8080 C 0 0 0 0 0 0 -1.3308 2.9189 4.8700 C 0 0 0 0 0 0 -1.8337 3.3506 6.1120 C 0 0 0 0 0 0 -1.3902 2.7567 7.3126 C 0 0 0 0 0 0 -0.4407 1.7089 7.2486 C 0 0 0 0 0 0 0.0612 1.2785 6.0053 C 0 0 0 0 0 0 -1.9555 3.2454 8.5214 N 0 0 0 0 0 0 -1.5818 3.0500 9.7995 C 0 0 0 0 0 0 -0.6339 2.3547 10.1552 O 0 0 0 0 0 0 -2.4212 3.7655 10.8599 C 0 0 0 0 0 0 -3.0080 4.9329 10.2919 O 0 0 0 0 0 0 -3.7781 5.7267 11.0503 C 0 0 0 0 0 0 -4.0253 5.5068 12.2338 O 0 0 0 0 0 0 -4.2822 6.9050 10.2918 C 0 0 0 0 0 0 -3.4676 7.4809 9.2883 C 0 0 0 0 0 0 -3.8816 8.6332 8.5779 C 0 0 0 0 0 0 -5.1272 9.2256 8.8799 C 0 0 0 0 0 0 -5.9466 8.6470 9.8774 C 0 0 0 0 0 0 -5.5450 7.4886 10.5739 C 0 0 0 0 0 0 -6.4828 6.9031 11.5451 N 0 3 0 0 0 0 -6.9097 7.6366 12.4294 O 0 0 0 0 0 0 -6.8406 5.7437 11.3642 O 0 5 0 0 0 0 -5.4774 10.3504 8.1623 O 0 0 0 0 0 0 -6.6960 11.0070 8.4789 C 0 0 0 0 0 0 -3.1268 9.2332 7.5917 O 0 0 0 0 0 0 -1.8564 8.6849 7.2731 C 0 0 0 0 0 0 0.2542 -0.7379 1.6375 H 0 0 0 0 0 0 0.0689 0.7170 0.6571 H 0 0 0 0 0 0 -1.2688 -0.4089 0.8201 H 0 0 0 0 0 0 -1.6465 1.5930 2.2820 H 0 0 0 0 0 0 -1.5307 0.1139 3.1949 H 0 0 0 0 0 0 0.2885 3.3655 2.4939 H 0 0 0 0 0 0 1.7264 2.9300 3.4110 H 0 0 0 0 0 0 1.4250 2.1849 1.8521 H 0 0 0 0 0 0 -1.6805 3.3888 3.9626 H 0 0 0 0 0 0 -2.5629 4.1472 6.1289 H 0 0 0 0 0 0 -0.0826 1.2117 8.1371 H 0 0 0 0 0 0 0.7867 0.4785 5.9807 H 0 0 0 0 0 0 -2.7288 3.8843 8.4209 H 0 0 0 0 0 0 -3.1913 3.0823 11.2224 H 0 0 0 0 0 0 -1.7825 4.0299 11.7051 H 0 0 0 0 0 0 -2.5052 7.0367 9.0861 H 0 0 0 0 0 0 -6.9112 9.0643 10.1229 H 0 0 0 0 0 0 -6.7115 11.3428 9.5167 H 0 0 0 0 0 0 -6.8028 11.8885 7.8468 H 0 0 0 0 0 0 -7.5562 10.3629 8.2925 H 0 0 0 0 0 0 -1.3986 9.2784 6.4818 H 0 0 0 0 0 0 -1.1845 8.7088 8.1320 H 0 0 0 0 0 0 -1.9431 7.6608 6.9074 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 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 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 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 47 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03498435 > 3_R_6_2_5_4 > -11.2617 > 0.000118609 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03498435-940 $$$$ ZINC03498437 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -6.7135 1.2196 2.7509 C 0 0 0 0 0 0 -5.5397 1.0327 1.7785 C 0 0 0 0 0 0 -4.7350 2.3214 1.5121 C 0 0 2 0 0 0 -4.4743 2.7509 2.4807 H 0 0 0 0 0 0 -5.5452 3.3809 0.7464 C 0 0 0 0 0 0 -3.4303 2.0105 0.7899 C 0 0 0 0 0 0 -2.1937 2.2875 1.4081 C 0 0 0 0 0 0 -0.9859 2.0011 0.7437 C 0 0 0 0 0 0 -0.9926 1.4389 -0.5505 C 0 0 0 0 0 0 -2.2343 1.1535 -1.1669 C 0 0 0 0 0 0 -3.4411 1.4406 -0.5008 C 0 0 0 0 0 0 0.2706 1.1726 -1.1450 N 0 0 0 0 0 0 0.5874 0.8627 -2.4158 C 0 0 0 0 0 0 -0.2227 0.7359 -3.3303 O 0 0 0 0 0 0 2.0765 0.6649 -2.7059 C 0 0 0 0 0 0 2.8455 1.4252 -1.7784 O 0 0 0 0 0 0 4.1842 1.4110 -1.8550 C 0 0 0 0 0 0 4.8119 0.7632 -2.6896 O 0 0 0 0 0 0 4.8117 2.2801 -0.8212 C 0 0 0 0 0 0 4.1523 3.4672 -0.4236 C 0 0 0 0 0 0 4.7347 4.3514 0.5161 C 0 0 0 0 0 0 6.0009 4.0489 1.0628 C 0 0 0 0 0 0 6.6584 2.8587 0.6725 C 0 0 0 0 0 0 6.0726 1.9670 -0.2495 C 0 0 0 0 0 0 6.7835 0.7142 -0.5505 N 0 3 0 0 0 0 7.9444 0.8027 -0.9335 O 0 0 0 0 0 0 6.1998 -0.3408 -0.3243 O 0 5 0 0 0 0 6.5245 4.9483 1.9682 O 0 0 0 0 0 0 7.8211 4.7070 2.4942 C 0 0 0 0 0 0 4.1350 5.5198 0.9372 O 0 0 0 0 0 0 2.8732 5.8764 0.3926 C 0 0 0 0 0 0 -6.3784 1.6354 3.7015 H 0 0 0 0 0 0 -7.4747 1.8833 2.3416 H 0 0 0 0 0 0 -7.1950 0.2641 2.9606 H 0 0 0 0 0 0 -5.9017 0.6098 0.8407 H 0 0 0 0 0 0 -4.8689 0.2852 2.2051 H 0 0 0 0 0 0 -5.8710 3.0136 -0.2269 H 0 0 0 0 0 0 -6.4329 3.6860 1.2994 H 0 0 0 0 0 0 -4.9474 4.2771 0.5776 H 0 0 0 0 0 0 -2.1642 2.7209 2.3973 H 0 0 0 0 0 0 -0.0536 2.2229 1.2418 H 0 0 0 0 0 0 -2.2929 0.7086 -2.1485 H 0 0 0 0 0 0 -4.3782 1.2173 -0.9892 H 0 0 0 0 0 0 1.0729 1.2793 -0.5442 H 0 0 0 0 0 0 2.3145 -0.3974 -2.6272 H 0 0 0 0 0 0 2.2882 0.9809 -3.7294 H 0 0 0 0 0 0 3.1982 3.7024 -0.8695 H 0 0 0 0 0 0 7.6197 2.5885 1.0819 H 0 0 0 0 0 0 8.5717 4.6637 1.7038 H 0 0 0 0 0 0 8.0944 5.5237 3.1623 H 0 0 0 0 0 0 7.8507 3.7839 3.0745 H 0 0 0 0 0 0 2.5495 6.8217 0.8282 H 0 0 0 0 0 0 2.9294 6.0150 -0.6879 H 0 0 0 0 0 0 2.1121 5.1301 0.6246 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 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 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 11 43 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 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 47 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03498437 > 3_S_6_2_5_4 > -11.2302 > 0.000100561 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03498437-941 $$$$ ZINC03498439 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -0.4309 1.2913 0.0169 C 0 0 0 0 0 0 0.6175 1.5506 1.1039 C 0 0 0 0 0 0 -0.0191 1.9303 2.4267 C 0 0 0 0 0 0 -0.2900 3.2807 2.7224 C 0 0 0 0 0 0 -0.8852 3.6308 3.9494 C 0 0 0 0 0 0 -1.2135 2.6386 4.8982 C 0 0 0 0 0 0 -0.9494 1.2818 4.5917 C 0 0 0 0 0 0 -0.3541 0.9331 3.3640 C 0 0 0 0 0 0 -1.8210 3.0766 6.1060 N 0 0 0 0 0 0 -2.0239 2.4232 7.2650 C 0 0 0 0 0 0 -1.7070 1.2557 7.4771 O 0 0 0 0 0 0 -2.6974 3.2274 8.3787 C 0 0 0 0 0 0 -2.4155 4.6124 8.2006 O 0 0 0 0 0 0 -2.8996 5.5073 9.0741 C 0 0 0 0 0 0 -3.5955 5.2072 10.0416 O 0 0 0 0 0 0 -2.4831 6.8971 8.7383 C 0 0 0 0 0 0 -1.2130 7.1157 8.1543 C 0 0 0 0 0 0 -0.7519 8.4229 7.8669 C 0 0 0 0 0 0 -1.5701 9.5317 8.1747 C 0 0 0 0 0 0 -2.8435 9.3150 8.7514 C 0 0 0 0 0 0 -3.3129 8.0132 9.0221 C 0 0 0 0 0 0 -4.6767 7.8642 9.5544 N 0 3 0 0 0 0 -4.9564 8.4885 10.5714 O 0 0 0 0 0 0 -5.4711 7.1905 8.9062 O 0 5 0 0 0 0 -1.0686 10.7825 7.8800 O 0 0 0 0 0 0 -1.8384 11.9234 8.2291 C 0 0 0 0 0 0 0.4760 8.6907 7.2989 O 0 0 0 0 0 0 1.3423 7.6066 6.9984 C 0 0 0 0 0 0 -1.0985 0.4775 0.3018 H 0 0 0 0 0 0 -1.0414 2.1772 -0.1600 H 0 0 0 0 0 0 0.0435 1.0190 -0.9260 H 0 0 0 0 0 0 1.2361 0.6630 1.2435 H 0 0 0 0 0 0 1.2935 2.3461 0.7875 H 0 0 0 0 0 0 -0.0447 4.0524 2.0071 H 0 0 0 0 0 0 -1.0838 4.6729 4.1523 H 0 0 0 0 0 0 -1.1993 0.4857 5.2763 H 0 0 0 0 0 0 -0.1603 -0.1070 3.1451 H 0 0 0 0 0 0 -2.1024 4.0442 6.1338 H 0 0 0 0 0 0 -3.7729 3.0438 8.3471 H 0 0 0 0 0 0 -2.3266 2.8821 9.3459 H 0 0 0 0 0 0 -0.5846 6.2625 7.9499 H 0 0 0 0 0 0 -3.5011 10.1382 8.9851 H 0 0 0 0 0 0 -2.0296 11.9638 9.3024 H 0 0 0 0 0 0 -1.2868 12.8240 7.9596 H 0 0 0 0 0 0 -2.7864 11.9451 7.6901 H 0 0 0 0 0 0 2.2631 7.9943 6.5627 H 0 0 0 0 0 0 1.6130 7.0509 7.8972 H 0 0 0 0 0 0 0.8954 6.9273 6.2713 H 0 0 0 0 0 0 1 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 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 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 41 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 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 CHG 2 22 1 24 -1 M END > ZINC03498439 > -11.658 > 9.911e-05 > 1 > ZINC03498439-942 $$$$ ZINC03498442 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.9664 -1.3811 0.9390 C 0 0 0 0 0 0 0.7987 0.0857 0.5022 C 0 0 0 0 0 0 0.3525 0.9591 1.6843 C 0 0 0 0 0 0 2.0337 0.6814 -0.1924 C 0 0 0 0 0 0 3.3296 0.2284 0.1512 C 0 0 0 0 0 0 4.4708 0.7543 -0.4810 C 0 0 0 0 0 0 4.3336 1.7510 -1.4612 C 0 0 0 0 0 0 3.0559 2.2266 -1.8040 C 0 0 0 0 0 0 1.9007 1.6992 -1.1787 C 0 0 0 0 0 0 0.5999 2.1934 -1.4608 N 0 0 0 0 0 0 0.1139 2.8472 -2.5305 C 0 0 0 0 0 0 0.7763 3.1922 -3.5057 O 0 0 0 0 0 0 -1.3856 3.1543 -2.4830 C 0 0 0 0 0 0 -2.0078 2.2545 -1.5698 O 0 0 0 0 0 0 -3.2910 2.4068 -1.2284 C 0 0 0 0 0 0 -4.0224 3.2860 -1.6770 O 0 0 0 0 0 0 -3.7106 1.3804 -0.2364 C 0 0 0 0 0 0 -3.1831 0.0716 -0.3371 C 0 0 0 0 0 0 -3.5679 -0.9461 0.5671 C 0 0 0 0 0 0 -4.4981 -0.6534 1.5882 C 0 0 0 0 0 0 -5.0283 0.6547 1.6892 C 0 0 0 0 0 0 -4.6353 1.6750 0.7983 C 0 0 0 0 0 0 -5.1688 3.0295 1.0123 N 0 3 0 0 0 0 -6.3867 3.1533 1.0672 O 0 0 0 0 0 0 -4.3638 3.9358 1.2012 O 0 5 0 0 0 0 -4.8360 -1.6824 2.4421 O 0 0 0 0 0 0 -5.8048 -1.4385 3.4510 C 0 0 0 0 0 0 -3.0754 -2.2327 0.5142 O 0 0 0 0 0 0 -2.3683 -2.6418 -0.6475 C 0 0 0 0 0 0 1.6927 -1.4932 1.7437 H 0 0 0 0 0 0 0.0231 -1.7843 1.3096 H 0 0 0 0 0 0 1.2831 -2.0076 0.1044 H 0 0 0 0 0 0 -0.0132 0.0668 -0.2247 H 0 0 0 0 0 0 0.1395 1.9816 1.3723 H 0 0 0 0 0 0 -0.5513 0.5628 2.1488 H 0 0 0 0 0 0 1.1269 1.0060 2.4509 H 0 0 0 0 0 0 3.4728 -0.5286 0.9061 H 0 0 0 0 0 0 5.4533 0.3949 -0.2104 H 0 0 0 0 0 0 5.2083 2.1608 -1.9449 H 0 0 0 0 0 0 2.9872 3.0107 -2.5431 H 0 0 0 0 0 0 -0.1101 1.9498 -0.7883 H 0 0 0 0 0 0 -1.5216 4.1910 -2.1692 H 0 0 0 0 0 0 -1.8159 3.0434 -3.4797 H 0 0 0 0 0 0 -2.4834 -0.1449 -1.1296 H 0 0 0 0 0 0 -5.7335 0.9163 2.4632 H 0 0 0 0 0 0 -5.4655 -0.6770 4.1543 H 0 0 0 0 0 0 -6.7614 -1.1366 3.0222 H 0 0 0 0 0 0 -5.9728 -2.3555 4.0158 H 0 0 0 0 0 0 -2.1511 -3.7076 -0.5776 H 0 0 0 0 0 0 -2.9590 -2.4845 -1.5510 H 0 0 0 0 0 0 -1.4162 -2.1197 -0.7435 H 0 0 0 0 0 0 1 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 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 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 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 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 44 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 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 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 CHG 2 23 1 25 -1 M END > ZINC03498442 > -10.8545 > 0.000139489 > 1 > ZINC03498442-943 $$$$ ZINC03498448 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 3.0006 0.7019 -1.2264 C 0 0 0 0 0 0 1.7555 0.5190 -0.3837 C 0 0 0 0 0 0 1.7288 0.9734 0.9484 C 0 0 0 0 0 0 0.5703 0.8066 1.7293 C 0 0 0 0 0 0 -0.5821 0.1914 1.1841 C 0 0 0 0 0 0 -0.5498 -0.2723 -0.1542 C 0 0 0 0 0 0 0.6159 -0.1022 -0.9304 C 0 0 0 0 0 0 -1.7628 -0.9379 -0.7817 C 0 0 0 0 0 0 -1.7633 -0.0267 1.9443 N 0 0 0 0 0 0 -2.2272 0.6516 3.0085 C 0 0 0 0 0 0 -1.6816 1.6390 3.4967 O 0 0 0 0 0 0 -3.5392 0.1456 3.6255 C 0 0 0 0 0 0 -4.6645 0.5417 2.8398 O 0 0 0 0 0 0 -5.0158 -0.1308 1.7240 C 0 0 0 0 0 0 -4.3955 -1.1217 1.3381 O 0 0 0 0 0 0 -6.2197 0.4501 1.0433 C 0 0 0 0 0 0 -6.9106 1.5385 1.6347 C 0 0 0 0 0 0 -8.0651 2.0994 1.0362 C 0 0 0 0 0 0 -8.5499 1.5648 -0.1760 C 0 0 0 0 0 0 -7.8651 0.4840 -0.7757 C 0 0 0 0 0 0 -6.7107 -0.0688 -0.1865 C 0 0 0 0 0 0 -6.0557 -1.1750 -0.8946 N 0 3 0 0 0 0 -6.5738 -2.2821 -0.8113 O 0 0 0 0 0 0 -5.0637 -0.9094 -1.5639 O 0 5 0 0 0 0 -9.6814 2.1444 -0.7116 O 0 0 0 0 0 0 -10.2006 1.6273 -1.9276 C 0 0 0 0 0 0 -8.7689 3.1561 1.5752 O 0 0 0 0 0 0 -8.2814 3.7716 2.7581 C 0 0 0 0 0 0 2.9435 1.6382 -1.7820 H 0 0 0 0 0 0 3.8945 0.7263 -0.6026 H 0 0 0 0 0 0 3.1109 -0.1155 -1.9395 H 0 0 0 0 0 0 2.5960 1.4508 1.3810 H 0 0 0 0 0 0 0.5894 1.1538 2.7515 H 0 0 0 0 0 0 0.6371 -0.4477 -1.9539 H 0 0 0 0 0 0 -2.6098 -0.2520 -0.7768 H 0 0 0 0 0 0 -1.5745 -1.2226 -1.8170 H 0 0 0 0 0 0 -2.0398 -1.8388 -0.2339 H 0 0 0 0 0 0 -2.3874 -0.7371 1.5841 H 0 0 0 0 0 0 -3.5016 -0.9362 3.7682 H 0 0 0 0 0 0 -3.6501 0.5805 4.6192 H 0 0 0 0 0 0 -6.5514 1.9452 2.5667 H 0 0 0 0 0 0 -8.2021 0.0524 -1.7055 H 0 0 0 0 0 0 -9.4820 1.7260 -2.7423 H 0 0 0 0 0 0 -10.4921 0.5813 -1.8246 H 0 0 0 0 0 0 -11.0913 2.1909 -2.2052 H 0 0 0 0 0 0 -8.9316 4.6056 3.0218 H 0 0 0 0 0 0 -8.2819 3.0764 3.5986 H 0 0 0 0 0 0 -7.2761 4.1708 2.6163 H 0 0 0 0 0 0 1 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 39 1 0 0 0 12 40 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 41 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 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 CHG 2 22 1 24 -1 M END > ZINC03498448 > -18.1033 > 9.0417e-05 > 1 > ZINC03498448-944 $$$$ ZINC03498463 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -4.0805 2.9243 1.9069 C 0 0 0 0 0 0 -2.8257 2.4663 2.6326 C 0 0 0 0 0 0 -2.4689 1.1060 2.5509 C 0 0 0 0 0 0 -1.2896 0.6428 3.1564 C 0 0 0 0 0 0 -0.4571 1.5365 3.8516 C 0 0 0 0 0 0 -0.8002 2.9029 3.9710 C 0 0 0 0 0 0 -2.0015 3.3649 3.3623 C 0 0 0 0 0 0 -2.2917 4.7495 3.4214 N 0 0 0 0 0 0 -3.3162 5.3339 4.0629 C 0 0 0 0 0 0 -4.3275 4.7496 4.4442 O 0 0 0 0 0 0 -3.1586 6.8337 4.2945 C 0 0 0 0 0 0 -1.8606 7.0375 4.8377 O 0 0 0 0 0 0 -1.2864 8.2418 4.8205 C 0 0 0 0 0 0 -1.8192 9.2545 4.3733 O 0 0 0 0 0 0 0.0857 8.1895 5.3898 C 0 0 0 0 0 0 0.3317 7.3655 6.5123 C 0 0 0 0 0 0 1.6143 7.2996 7.1059 C 0 0 0 0 0 0 2.6683 8.0719 6.5703 C 0 0 0 0 0 0 2.4237 8.8948 5.4453 C 0 0 0 0 0 0 1.1501 8.9502 4.8423 C 0 0 0 0 0 0 0.9885 9.7603 3.6245 N 0 3 0 0 0 0 1.3427 10.9323 3.6751 O 0 0 0 0 0 0 0.5840 9.1945 2.6135 O 0 5 0 0 0 0 3.8973 7.9686 7.1877 O 0 0 0 0 0 0 4.9689 8.7670 6.7077 C 0 0 0 0 0 0 1.9063 6.5077 8.1961 O 0 0 0 0 0 0 0.8343 5.8976 8.9003 C 0 0 0 0 0 0 0.1204 3.8641 4.7410 C 0 0 0 0 0 0 0.8991 3.2056 5.8943 C 0 0 0 0 0 0 1.0772 4.5995 3.7899 C 0 0 0 0 0 0 -4.9199 2.9730 2.6005 H 0 0 0 0 0 0 -3.9436 3.9069 1.4565 H 0 0 0 0 0 0 -4.3460 2.2328 1.1073 H 0 0 0 0 0 0 -3.0935 0.4110 2.0086 H 0 0 0 0 0 0 -1.0178 -0.4001 3.0797 H 0 0 0 0 0 0 0.4490 1.1487 4.2896 H 0 0 0 0 0 0 -1.5121 5.3626 3.2464 H 0 0 0 0 0 0 -3.2918 7.3512 3.3423 H 0 0 0 0 0 0 -3.9202 7.1950 4.9873 H 0 0 0 0 0 0 -0.4858 6.7886 6.9174 H 0 0 0 0 0 0 3.2092 9.4876 5.0022 H 0 0 0 0 0 0 5.8527 8.5857 7.3193 H 0 0 0 0 0 0 5.2244 8.5143 5.6779 H 0 0 0 0 0 0 4.7358 9.8307 6.7738 H 0 0 0 0 0 0 1.2276 5.3893 9.7805 H 0 0 0 0 0 0 0.1099 6.6375 9.2436 H 0 0 0 0 0 0 0.3256 5.1502 8.2908 H 0 0 0 0 0 0 -0.5100 4.6099 5.2246 H 0 0 0 0 0 0 1.6398 2.4898 5.5390 H 0 0 0 0 0 0 0.2261 2.6890 6.5795 H 0 0 0 0 0 0 1.4413 3.9553 6.4713 H 0 0 0 0 0 0 1.7015 5.3113 4.3316 H 0 0 0 0 0 0 1.7390 3.8979 3.2808 H 0 0 0 0 0 0 0.5368 5.1550 3.0240 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 28 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 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 40 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 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 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 27 45 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 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03498463 > -11.6904 > 6.89446e-05 > 1 > ZINC03498463-945 $$$$ ZINC03498469 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -5.1753 4.2782 -1.4475 C 0 0 0 0 0 0 -4.0496 4.6852 -0.4856 C 0 0 0 0 0 0 -3.0907 3.5353 -0.1146 C 0 0 1 0 0 0 -3.6890 2.6811 0.2020 H 0 0 0 0 0 0 -2.2938 3.0246 -1.3316 C 0 0 0 0 0 0 -2.1982 3.9426 1.0677 C 0 0 0 0 0 0 -0.9353 4.5333 0.8254 C 0 0 0 0 0 0 -0.0955 4.9079 1.8893 C 0 0 0 0 0 0 -0.5131 4.7073 3.2150 C 0 0 0 0 0 0 -1.7727 4.1403 3.4758 C 0 0 0 0 0 0 -2.6245 3.7528 2.4126 C 0 0 0 0 0 0 -3.9280 3.2320 2.6402 N 0 0 0 0 0 0 -4.4810 2.6851 3.7375 C 0 0 0 0 0 0 -3.8982 2.5071 4.8039 O 0 0 0 0 0 0 -5.9390 2.2415 3.5948 C 0 0 0 0 0 0 -6.5420 2.9420 2.5097 O 0 0 0 0 0 0 -7.7880 2.6374 2.1260 C 0 0 0 0 0 0 -8.4745 1.7673 2.6566 O 0 0 0 0 0 0 -8.2360 3.4806 0.9853 C 0 0 0 0 0 0 -7.8323 4.8350 0.9284 C 0 0 0 0 0 0 -8.2698 5.6870 -0.1139 C 0 0 0 0 0 0 -9.1328 5.1802 -1.1099 C 0 0 0 0 0 0 -9.5324 3.8242 -1.0574 C 0 0 0 0 0 0 -9.0819 2.9679 -0.0319 C 0 0 0 0 0 0 -9.4741 1.5506 -0.0864 N 0 3 0 0 0 0 -10.6702 1.2991 -0.1751 O 0 0 0 0 0 0 -8.5783 0.7130 -0.1208 O 0 5 0 0 0 0 -9.5305 6.0552 -2.0992 O 0 0 0 0 0 0 -10.4415 5.5965 -3.0870 C 0 0 0 0 0 0 -7.9003 7.0110 -0.2226 O 0 0 0 0 0 0 -7.0037 7.5519 0.7361 C 0 0 0 0 0 0 -5.7692 3.4575 -1.0446 H 0 0 0 0 0 0 -5.8489 5.1168 -1.6270 H 0 0 0 0 0 0 -4.7862 3.9686 -2.4173 H 0 0 0 0 0 0 -3.4847 5.5186 -0.9058 H 0 0 0 0 0 0 -4.5130 5.0709 0.4231 H 0 0 0 0 0 0 -2.9521 2.5796 -2.0774 H 0 0 0 0 0 0 -1.7414 3.8213 -1.8292 H 0 0 0 0 0 0 -1.5826 2.2524 -1.0360 H 0 0 0 0 0 0 -0.5893 4.7105 -0.1809 H 0 0 0 0 0 0 0.8685 5.3524 1.6877 H 0 0 0 0 0 0 0.1270 4.9976 4.0354 H 0 0 0 0 0 0 -2.0688 4.0264 4.5076 H 0 0 0 0 0 0 -4.5470 3.2495 1.8451 H 0 0 0 0 0 0 -5.9603 1.1633 3.4252 H 0 0 0 0 0 0 -6.4740 2.4463 4.5239 H 0 0 0 0 0 0 -7.1927 5.2162 1.7096 H 0 0 0 0 0 0 -10.1774 3.3995 -1.8114 H 0 0 0 0 0 0 -10.6754 6.4157 -3.7667 H 0 0 0 0 0 0 -10.0121 4.7889 -3.6812 H 0 0 0 0 0 0 -11.3790 5.2609 -2.6414 H 0 0 0 0 0 0 -6.0486 7.0255 0.7324 H 0 0 0 0 0 0 -6.8041 8.5950 0.4909 H 0 0 0 0 0 0 -7.4295 7.5263 1.7400 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 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 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 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 47 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03498469 > 3_R_6_2_5_4 > -10.2933 > 0.000102813 > 1 > 3_R_6_2_5_4 > 3_R_6_2_5_4 > ZINC03498469-946 $$$$ ZINC03498471 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.1812 6.4773 2.5785 C 0 0 0 0 0 0 -0.4370 5.3533 1.8427 C 0 0 0 0 0 0 -1.2466 4.7024 0.7029 C 0 0 2 0 0 0 -1.6769 5.4972 0.0944 H 0 0 0 0 0 0 -2.4617 3.9144 1.2306 C 0 0 0 0 0 0 -0.3240 3.8665 -0.1982 C 0 0 0 0 0 0 -0.1123 2.4973 0.0883 C 0 0 0 0 0 0 0.7258 1.7101 -0.7218 C 0 0 0 0 0 0 1.3760 2.2856 -1.8259 C 0 0 0 0 0 0 1.1932 3.6492 -2.1157 C 0 0 0 0 0 0 0.3455 4.4485 -1.3117 C 0 0 0 0 0 0 0.1786 5.8393 -1.5457 N 0 0 0 0 0 0 0.3355 6.5699 -2.6636 C 0 0 0 0 0 0 0.7643 6.1412 -3.7318 O 0 0 0 0 0 0 -0.0689 8.0410 -2.5419 C 0 0 0 0 0 0 -1.0668 8.1521 -1.5319 O 0 0 0 0 0 0 -1.5097 9.3498 -1.1382 C 0 0 0 0 0 0 -1.1220 10.4163 -1.6087 O 0 0 0 0 0 0 -2.5197 9.2196 -0.0543 C 0 0 0 0 0 0 -3.4346 8.1414 -0.0939 C 0 0 0 0 0 0 -4.4196 7.9780 0.9087 C 0 0 0 0 0 0 -4.4999 8.9144 1.9625 C 0 0 0 0 0 0 -3.5890 9.9967 2.0003 C 0 0 0 0 0 0 -2.5930 10.1499 1.0139 C 0 0 0 0 0 0 -1.6266 11.2489 1.1648 N 0 3 0 0 0 0 -2.0763 12.3821 1.2888 O 0 0 0 0 0 0 -0.4376 10.9555 1.2374 O 0 5 0 0 0 0 -5.4781 8.7064 2.9123 O 0 0 0 0 0 0 -5.6170 9.6507 3.9636 C 0 0 0 0 0 0 -5.3225 6.9361 0.9248 O 0 0 0 0 0 0 -5.3844 6.0697 -0.1986 C 0 0 0 0 0 0 -1.4743 7.2732 1.8957 H 0 0 0 0 0 0 -2.0804 6.1126 3.0751 H 0 0 0 0 0 0 -0.5458 6.9218 3.3451 H 0 0 0 0 0 0 -0.1153 4.5897 2.5523 H 0 0 0 0 0 0 0.4801 5.7788 1.4326 H 0 0 0 0 0 0 -3.1779 4.5740 1.7209 H 0 0 0 0 0 0 -2.9905 3.4195 0.4154 H 0 0 0 0 0 0 -2.1786 3.1555 1.9594 H 0 0 0 0 0 0 -0.5866 2.0289 0.9367 H 0 0 0 0 0 0 0.8740 0.6646 -0.4924 H 0 0 0 0 0 0 2.0251 1.6856 -2.4469 H 0 0 0 0 0 0 1.7278 4.0654 -2.9565 H 0 0 0 0 0 0 -0.2274 6.3596 -0.7840 H 0 0 0 0 0 0 0.8143 8.6308 -2.2897 H 0 0 0 0 0 0 -0.4530 8.3986 -3.4989 H 0 0 0 0 0 0 -3.3719 7.4412 -0.9128 H 0 0 0 0 0 0 -3.6140 10.7238 2.7975 H 0 0 0 0 0 0 -4.7199 9.6935 4.5825 H 0 0 0 0 0 0 -5.8414 10.6467 3.5793 H 0 0 0 0 0 0 -6.4453 9.3522 4.6062 H 0 0 0 0 0 0 -5.6042 6.6197 -1.1147 H 0 0 0 0 0 0 -4.4571 5.5107 -0.3263 H 0 0 0 0 0 0 -6.1853 5.3458 -0.0491 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 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 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 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 47 1 0 0 0 21 22 1 0 0 0 21 30 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03498471 > 3_S_6_2_5_4 > -10.6088 > 0.000103822 > 1 > 3_S_6_2_5_4 > 3_S_6_2_5_4 > ZINC03498471-947 $$$$ ZINC03498473 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.2593 8.2543 -5.9932 C 0 0 0 0 0 0 -1.7058 8.2719 -5.5442 C 0 0 0 0 0 0 -2.4214 9.4838 -5.5162 C 0 0 0 0 0 0 -3.7691 9.5135 -5.1027 C 0 0 0 0 0 0 -4.4154 8.3030 -4.7368 C 0 0 0 0 0 0 -3.6888 7.0869 -4.7451 C 0 0 0 0 0 0 -2.3402 7.0774 -5.1549 C 0 0 0 0 0 0 -4.3468 5.7796 -4.3355 C 0 0 0 0 0 0 -5.7575 8.2735 -4.2849 N 0 0 0 0 0 0 -6.8543 8.5488 -5.0089 C 0 0 0 0 0 0 -6.8345 9.0417 -6.1344 O 0 0 0 0 0 0 -8.1898 8.2271 -4.3425 C 0 0 0 0 0 0 -8.0679 6.9865 -3.6555 O 0 0 0 0 0 0 -9.0946 6.5228 -2.9315 C 0 0 0 0 0 0 -10.1630 7.1165 -2.8023 O 0 0 0 0 0 0 -8.7875 5.2057 -2.3110 C 0 0 0 0 0 0 -7.9997 4.2731 -3.0258 C 0 0 0 0 0 0 -7.7300 2.9864 -2.5004 C 0 0 0 0 0 0 -8.2552 2.6259 -1.2402 C 0 0 0 0 0 0 -9.0353 3.5611 -0.5203 C 0 0 0 0 0 0 -9.2955 4.8478 -1.0352 C 0 0 0 0 0 0 -10.0548 5.7911 -0.1986 N 0 3 0 0 0 0 -11.1397 5.4165 0.2312 O 0 0 0 0 0 0 -9.5230 6.8606 0.0818 O 0 5 0 0 0 0 -7.9636 1.3593 -0.7783 O 0 0 0 0 0 0 -8.5198 0.9418 0.4596 C 0 0 0 0 0 0 -6.9741 2.0377 -3.1564 O 0 0 0 0 0 0 -6.5300 2.3106 -4.4767 C 0 0 0 0 0 0 -4.4784 10.8565 -5.0491 C 0 0 0 0 0 0 0.2377 9.1917 -5.7416 H 0 0 0 0 0 0 0.2895 7.4440 -5.5125 H 0 0 0 0 0 0 -0.2036 8.1148 -7.0730 H 0 0 0 0 0 0 -1.9301 10.4003 -5.8093 H 0 0 0 0 0 0 -1.7876 6.1492 -5.1750 H 0 0 0 0 0 0 -4.6471 5.8125 -3.2881 H 0 0 0 0 0 0 -5.2305 5.5945 -4.9467 H 0 0 0 0 0 0 -3.6697 4.9349 -4.4639 H 0 0 0 0 0 0 -5.9289 7.7767 -3.4256 H 0 0 0 0 0 0 -8.4449 9.0348 -3.6539 H 0 0 0 0 0 0 -8.9741 8.1694 -5.0997 H 0 0 0 0 0 0 -7.6225 4.5538 -3.9972 H 0 0 0 0 0 0 -9.4406 3.3239 0.4514 H 0 0 0 0 0 0 -8.2176 -0.0861 0.6598 H 0 0 0 0 0 0 -8.1607 1.5567 1.2859 H 0 0 0 0 0 0 -9.6102 0.9653 0.4363 H 0 0 0 0 0 0 -6.0026 1.4390 -4.8644 H 0 0 0 0 0 0 -7.3662 2.5138 -5.1471 H 0 0 0 0 0 0 -5.8350 3.1502 -4.4970 H 0 0 0 0 0 0 -5.0718 11.0048 -5.9513 H 0 0 0 0 0 0 -5.1375 10.9222 -4.1840 H 0 0 0 0 0 0 -3.7631 11.6759 -4.9790 H 0 0 0 0 0 0 1 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 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 39 1 0 0 0 12 40 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 41 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 27 28 1 0 0 0 28 46 1 0 0 0 28 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 CHG 2 22 1 24 -1 M END > ZINC03498473 > -15.7582 > 0.000100725 > 1 > ZINC03498473-948 $$$$ ZINC03500367 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.9185 4.2112 8.7796 C 0 0 0 0 0 0 2.7057 4.1922 9.9482 C 0 0 0 0 0 0 3.2812 5.3861 10.4226 C 0 0 0 0 0 0 3.0885 6.5947 9.7281 C 0 0 0 0 0 0 2.2980 6.6141 8.5619 C 0 0 0 0 0 0 1.6967 5.4219 8.0866 C 0 0 0 0 0 0 0.9056 5.3657 6.9090 N 0 0 0 0 0 0 0.2151 6.3441 6.2960 C 0 0 0 0 0 0 0.1530 7.5027 6.7006 O 0 0 0 0 0 0 -0.5471 5.9530 5.0260 C 0 0 0 0 0 0 -0.4732 4.5430 4.8180 O 0 0 0 0 0 0 -1.0775 4.0112 3.7491 C 0 0 0 0 0 0 -1.7174 4.6429 2.9100 O 0 0 0 0 0 0 -0.9023 2.4917 3.6836 C 0 0 0 0 0 0 -1.3248 1.8516 2.3447 C 0 0 0 0 0 0 -1.2652 0.3225 2.3630 C 0 0 0 0 0 0 -1.2582 -0.0864 0.8873 C 0 0 0 0 0 0 -0.6654 1.1033 0.1173 C 0 0 0 0 0 0 -0.4379 2.2166 1.1473 C 0 0 0 0 0 0 4.2759 5.3629 11.9149 S 0 0 0 0 0 0 4.7247 3.9837 12.1554 O 0 0 0 0 0 0 5.2338 6.4764 11.8575 O 0 0 0 0 0 0 3.1306 5.7426 13.1496 N 0 0 0 0 0 0 2.6225 7.1070 13.3137 C 0 0 0 0 0 0 1.1390 6.9378 13.6496 C 0 0 0 0 0 0 1.0747 5.5669 14.3181 C 0 0 0 0 0 0 2.1371 4.7551 13.5749 C 0 0 0 0 0 0 1.4828 3.2874 8.4272 H 0 0 0 0 0 0 2.8755 3.2698 10.4845 H 0 0 0 0 0 0 3.5533 7.4997 10.0913 H 0 0 0 0 0 0 2.1750 7.5530 8.0420 H 0 0 0 0 0 0 0.7813 4.4592 6.4826 H 0 0 0 0 0 0 -0.1151 6.4894 4.1791 H 0 0 0 0 0 0 -1.5865 6.2711 5.1267 H 0 0 0 0 0 0 -1.4944 2.0608 4.4907 H 0 0 0 0 0 0 0.1391 2.2515 3.8970 H 0 0 0 0 0 0 -2.3513 2.1450 2.1140 H 0 0 0 0 0 0 -2.0950 -0.1237 2.9128 H 0 0 0 0 0 0 -0.3397 -0.0103 2.8357 H 0 0 0 0 0 0 -0.6936 -1.0055 0.7251 H 0 0 0 0 0 0 -2.2789 -0.2692 0.5480 H 0 0 0 0 0 0 0.2657 0.8375 -0.3850 H 0 0 0 0 0 0 -1.3645 1.4336 -0.6524 H 0 0 0 0 0 0 0.6111 2.2224 1.4471 H 0 0 0 0 0 0 -0.6671 3.2037 0.7426 H 0 0 0 0 0 0 3.1659 7.5860 14.1293 H 0 0 0 0 0 0 2.7763 7.7038 12.4143 H 0 0 0 0 0 0 0.5514 6.9296 12.7304 H 0 0 0 0 0 0 0.7570 7.7380 14.2845 H 0 0 0 0 0 0 0.0839 5.1144 14.2676 H 0 0 0 0 0 0 1.3499 5.6558 15.3701 H 0 0 0 0 0 0 1.7078 4.2698 12.6980 H 0 0 0 0 0 0 2.5993 3.9868 14.1966 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 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 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 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 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 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 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC03500367 > 14.572 > 6.07924e-05 > 1 > ZINC03500367-949 $$$$ ZINC03505381 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.9839 -4.4506 -2.4494 C 0 0 0 0 0 0 2.3479 -3.2572 -1.5577 C 0 0 0 0 0 0 1.2225 -2.2160 -1.4760 C 0 0 0 0 0 0 1.5914 -1.0246 -0.5833 C 0 0 0 0 0 0 0.5099 -0.1099 -0.5563 O 0 0 0 0 0 0 0.6176 1.0185 0.1707 C 0 0 0 0 0 0 1.6178 1.3087 0.8290 O 0 0 0 0 0 0 -0.6000 1.8780 0.0960 C 0 0 0 0 0 0 -1.7351 1.5065 -0.6629 C 0 0 0 0 0 0 -2.8683 2.3420 -0.7127 C 0 0 0 0 0 0 -2.8894 3.5677 -0.0151 C 0 0 0 0 0 0 -1.7609 3.9366 0.7544 C 0 0 0 0 0 0 -0.6288 3.1000 0.8041 C 0 0 0 0 0 0 -4.0762 4.3461 -0.0979 N 0 0 0 0 0 0 -4.2517 5.6554 0.1475 C 0 0 0 0 0 0 -3.3529 6.4298 0.4759 O 0 0 0 0 0 0 -5.6838 6.1701 -0.0300 C 0 0 0 0 0 0 -5.7584 7.6098 0.2202 N 0 0 0 0 0 0 -5.6940 8.5381 -0.7347 C 0 0 0 0 0 0 -5.5342 8.3493 -1.9406 O 0 0 0 0 0 0 -5.9009 9.9064 -0.0954 C 0 0 0 0 0 0 -7.1179 10.6534 -0.6870 C 0 0 0 0 0 0 -7.3286 12.0212 -0.0109 C 0 0 0 0 0 0 -6.0575 12.8840 -0.0911 C 0 0 0 0 0 0 -4.8389 12.1511 0.4958 C 0 0 0 0 0 0 -4.6313 10.7832 -0.1805 C 0 0 0 0 0 0 -6.1561 9.4728 1.2656 N 0 0 0 0 0 0 -6.0797 8.1476 1.4030 C 0 0 0 0 0 0 -6.2996 7.5378 2.4453 O 0 0 0 0 0 0 1.1019 -4.9709 -2.0744 H 0 0 0 0 0 0 1.7760 -4.1325 -3.4716 H 0 0 0 0 0 0 2.8013 -5.1714 -2.4876 H 0 0 0 0 0 0 3.2549 -2.7863 -1.9398 H 0 0 0 0 0 0 2.5873 -3.6167 -0.5559 H 0 0 0 0 0 0 0.3161 -2.6859 -1.0923 H 0 0 0 0 0 0 0.9845 -1.8548 -2.4774 H 0 0 0 0 0 0 2.4847 -0.5278 -0.9651 H 0 0 0 0 0 0 1.8119 -1.3646 0.4298 H 0 0 0 0 0 0 -1.7499 0.5780 -1.2150 H 0 0 0 0 0 0 -3.7189 2.0314 -1.3015 H 0 0 0 0 0 0 -1.7415 4.8546 1.3230 H 0 0 0 0 0 0 0.2235 3.4044 1.3956 H 0 0 0 0 0 0 -4.8906 3.8586 -0.4327 H 0 0 0 0 0 0 -6.0247 5.9413 -1.0410 H 0 0 0 0 0 0 -6.3435 5.6310 0.6518 H 0 0 0 0 0 0 -6.9638 10.8037 -1.7573 H 0 0 0 0 0 0 -8.0223 10.0494 -0.5972 H 0 0 0 0 0 0 -7.6130 11.8807 1.0325 H 0 0 0 0 0 0 -8.1601 12.5436 -0.4853 H 0 0 0 0 0 0 -6.2134 13.8268 0.4349 H 0 0 0 0 0 0 -5.8589 13.1443 -1.1319 H 0 0 0 0 0 0 -4.9701 12.0179 1.5702 H 0 0 0 0 0 0 -3.9443 12.7628 0.3725 H 0 0 0 0 0 0 -3.7787 10.2699 0.2685 H 0 0 0 0 0 0 -4.3677 10.9370 -1.2287 H 0 0 0 0 0 0 -6.3768 10.0978 2.0227 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 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 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 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 17 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 M END > ZINC03505381 > -21.3876 > 0.000116978 > 1 > ZINC03505381-950 $$$$ ZINC03505670 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.6388 -0.2854 -12.7809 C 0 0 0 0 0 0 -5.2714 -1.2409 -11.7617 C 0 0 0 0 0 0 -4.6613 -1.0974 -10.3601 C 0 0 0 0 0 0 -5.2968 -2.0546 -9.3441 C 0 0 0 0 0 0 -4.6857 -1.8651 -8.0805 O 0 0 0 0 0 0 -5.0895 -2.6070 -7.0325 C 0 0 0 0 0 0 -5.9786 -3.4575 -7.1040 O 0 0 0 0 0 0 -4.3503 -2.2925 -5.7751 C 0 0 0 0 0 0 -4.6647 -2.9975 -4.5921 C 0 0 0 0 0 0 -3.9837 -2.7248 -3.3897 C 0 0 0 0 0 0 -2.9681 -1.7471 -3.3458 C 0 0 0 0 0 0 -2.6580 -1.0295 -4.5253 C 0 0 0 0 0 0 -3.3398 -1.3032 -5.7273 C 0 0 0 0 0 0 -2.3401 -1.5150 -2.0916 N 0 0 0 0 0 0 -1.1633 -0.9232 -1.8258 C 0 0 0 0 0 0 -0.3942 -0.4840 -2.6809 O 0 0 0 0 0 0 -0.7963 -0.8304 -0.3413 C 0 0 0 0 0 0 0.5567 -0.3007 -0.1676 N 0 0 0 0 0 0 0.8327 0.9804 0.0779 C 0 0 0 0 0 0 0.0244 1.9053 0.1643 O 0 0 0 0 0 0 2.3410 1.1152 0.2886 C 0 0 0 0 0 0 2.7239 1.7605 1.6286 C 0 0 0 0 0 0 2.8245 3.2661 1.3404 C 0 0 0 0 0 0 2.9812 3.4174 -0.1832 C 0 0 0 0 0 0 3.0284 1.9972 -0.7627 C 0 0 0 0 0 0 2.7010 -0.2847 0.1955 N 0 0 0 0 0 0 1.6482 -1.0666 -0.0536 C 0 0 0 0 0 0 1.6895 -2.2907 -0.1337 O 0 0 0 0 0 0 -4.7737 0.7555 -12.4848 H 0 0 0 0 0 0 -3.5686 -0.4683 -12.8839 H 0 0 0 0 0 0 -5.0916 -0.4105 -13.7650 H 0 0 0 0 0 0 -5.1517 -2.2681 -12.1093 H 0 0 0 0 0 0 -6.3455 -1.0559 -11.7139 H 0 0 0 0 0 0 -4.7821 -0.0709 -10.0114 H 0 0 0 0 0 0 -3.5876 -1.2840 -10.4071 H 0 0 0 0 0 0 -5.1657 -3.0891 -9.6655 H 0 0 0 0 0 0 -6.3690 -1.8674 -9.2669 H 0 0 0 0 0 0 -5.4349 -3.7563 -4.6038 H 0 0 0 0 0 0 -4.2479 -3.2833 -2.5037 H 0 0 0 0 0 0 -1.9040 -0.2565 -4.5329 H 0 0 0 0 0 0 -3.0747 -0.7390 -6.6098 H 0 0 0 0 0 0 -2.8230 -1.8891 -1.2916 H 0 0 0 0 0 0 -0.8765 -1.8191 0.1135 H 0 0 0 0 0 0 -1.5245 -0.1943 0.1645 H 0 0 0 0 0 0 2.0051 1.5507 2.4228 H 0 0 0 0 0 0 3.6929 1.3872 1.9622 H 0 0 0 0 0 0 3.6573 3.7174 1.8810 H 0 0 0 0 0 0 1.9151 3.7736 1.6669 H 0 0 0 0 0 0 3.8701 3.9899 -0.4506 H 0 0 0 0 0 0 2.1196 3.9530 -0.5859 H 0 0 0 0 0 0 4.0661 1.6879 -0.8931 H 0 0 0 0 0 0 2.5486 1.9443 -1.7422 H 0 0 0 0 0 0 3.6353 -0.6402 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 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 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 38 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 40 1 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 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 27 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 1 0 0 0 21 26 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 M END > ZINC03505670 > -11.8067 > 0.000117039 > 1 > ZINC03505670-951 $$$$ ZINC03509760 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -3.1788 3.6757 -3.4950 C 0 0 0 0 0 0 -3.0510 3.9927 -1.9978 C 0 0 0 0 0 0 -3.5694 2.9098 -1.1553 N 0 0 0 0 0 0 -2.7426 1.9540 -0.6325 C 0 0 0 0 0 0 -3.0929 1.1966 0.5109 C 0 0 0 0 0 0 -2.2317 0.2161 1.0391 C 0 0 0 0 0 0 -0.9783 -0.0340 0.4387 C 0 0 0 0 0 0 -0.6184 0.7064 -0.7031 C 0 0 0 0 0 0 -1.4843 1.6846 -1.2260 C 0 0 0 0 0 0 -0.0726 -1.0293 0.8950 N 0 0 0 0 0 0 0.0268 -1.5955 2.1114 C 0 0 0 0 0 0 -0.6676 -1.2902 3.0792 O 0 0 0 0 0 0 1.1068 -2.6657 2.2761 C 0 0 0 0 0 0 1.1288 -3.4944 1.1217 O 0 0 0 0 0 0 1.9760 -4.5300 1.0685 C 0 0 0 0 0 0 2.7494 -4.8697 1.9625 O 0 0 0 0 0 0 1.8853 -5.2927 -0.2506 C 0 0 0 0 0 0 2.1389 -4.3876 -1.3195 O 0 0 0 0 0 0 1.3467 -4.5104 -2.4365 C 0 0 0 0 0 0 1.0073 -5.7892 -2.9416 C 0 0 0 0 0 0 0.2271 -5.9192 -4.1048 C 0 0 0 0 0 0 -0.2152 -4.7713 -4.7837 C 0 0 0 0 0 0 0.1261 -3.4960 -4.2963 C 0 0 0 0 0 0 0.9050 -3.3458 -3.1241 C 0 0 0 0 0 0 1.2242 -1.9817 -2.6459 N 0 3 0 0 0 0 1.2109 -1.0693 -3.4664 O 0 0 0 0 0 0 1.4482 -1.7993 -1.4519 O 0 5 0 0 0 0 -5.0212 3.0286 -0.9370 C 0 0 0 0 0 0 -5.7897 1.7214 -1.1984 C 0 0 0 0 0 0 -5.3740 3.7104 0.3962 C 0 0 0 0 0 0 -2.6460 2.7641 -3.7634 H 0 0 0 0 0 0 -4.2212 3.5437 -3.7847 H 0 0 0 0 0 0 -2.7702 4.4876 -4.0967 H 0 0 0 0 0 0 -3.5847 4.9184 -1.7761 H 0 0 0 0 0 0 -2.0127 4.2090 -1.7436 H 0 0 0 0 0 0 -4.0290 1.3446 1.0175 H 0 0 0 0 0 0 -2.5610 -0.3381 1.9048 H 0 0 0 0 0 0 0.3299 0.5394 -1.1917 H 0 0 0 0 0 0 -1.1562 2.2143 -2.1054 H 0 0 0 0 0 0 0.6134 -1.3486 0.2194 H 0 0 0 0 0 0 2.0726 -2.1779 2.4185 H 0 0 0 0 0 0 0.8959 -3.2570 3.1695 H 0 0 0 0 0 0 2.6167 -6.1010 -0.2657 H 0 0 0 0 0 0 0.8900 -5.7336 -0.3184 H 0 0 0 0 0 0 1.3575 -6.6854 -2.4506 H 0 0 0 0 0 0 -0.0244 -6.9009 -4.4809 H 0 0 0 0 0 0 -0.8123 -4.8672 -5.6798 H 0 0 0 0 0 0 -0.2190 -2.6195 -4.8259 H 0 0 0 0 0 0 -5.4002 3.7066 -1.7037 H 0 0 0 0 0 0 -5.5991 0.9509 -0.4547 H 0 0 0 0 0 0 -6.8645 1.9029 -1.1993 H 0 0 0 0 0 0 -5.5300 1.3102 -2.1743 H 0 0 0 0 0 0 -4.8772 4.6773 0.4786 H 0 0 0 0 0 0 -6.4467 3.8932 0.4615 H 0 0 0 0 0 0 -5.0953 3.1293 1.2715 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 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 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 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 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 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 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 1 0 0 0 28 30 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 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03509760 > 7.75357 > 9.3721e-05 > 1 > ZINC03509760-952 $$$$ ZINC03511245 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -3.2087 3.0145 -2.9575 C 0 0 0 0 0 0 -2.4642 2.6051 -1.6956 C 0 0 0 0 0 0 -1.1368 3.0553 -1.5315 C 0 0 0 0 0 0 -0.3869 2.6885 -0.3992 C 0 0 0 0 0 0 -0.9535 1.8574 0.5936 C 0 0 0 0 0 0 -2.2844 1.4142 0.4296 C 0 0 0 0 0 0 -3.0557 1.7796 -0.6976 C 0 0 0 0 0 0 -4.4447 1.2803 -0.7929 N 0 3 0 0 0 0 -4.6697 0.1491 -0.3748 O 0 0 0 0 0 0 -5.3084 2.0183 -1.2553 O 0 5 0 0 0 0 -0.1940 1.4425 1.8069 C 0 0 0 0 0 0 -0.6898 0.8089 2.7376 O 0 0 0 0 0 0 1.0941 1.8193 1.7703 O 0 0 0 0 0 0 1.9453 1.5184 2.8733 C 0 0 0 0 0 0 3.3760 1.9667 2.5645 C 0 0 0 0 0 0 4.1740 2.1036 3.4882 O 0 0 0 0 0 0 3.6743 2.1584 1.2661 N 0 0 0 0 0 0 4.8965 2.5644 0.6607 C 0 0 0 0 0 0 5.0524 2.2994 -0.7151 C 0 0 0 0 0 0 6.2289 2.6868 -1.4009 C 0 0 0 0 0 0 7.2496 3.3515 -0.6869 C 0 0 0 0 0 0 7.1089 3.6413 0.6894 C 0 0 0 0 0 0 5.9235 3.2452 1.3555 C 0 0 0 0 0 0 8.1487 4.3086 1.3057 O 0 0 0 0 0 0 8.0517 4.5777 2.6966 C 0 0 0 0 0 0 8.3818 3.7390 -1.3556 O 0 0 0 0 0 0 9.4692 2.8473 -1.1788 C 0 0 0 0 0 0 6.4515 2.4481 -2.7421 O 0 0 0 0 0 0 5.4413 1.7932 -3.4934 C 0 0 0 0 0 0 -3.9646 3.7661 -2.7269 H 0 0 0 0 0 0 -2.5335 3.4381 -3.7014 H 0 0 0 0 0 0 -3.7024 2.1565 -3.4152 H 0 0 0 0 0 0 -0.6822 3.6893 -2.2799 H 0 0 0 0 0 0 0.6232 3.0601 -0.3052 H 0 0 0 0 0 0 -2.7340 0.7827 1.1843 H 0 0 0 0 0 0 1.5954 2.0281 3.7731 H 0 0 0 0 0 0 1.9539 0.4462 3.0782 H 0 0 0 0 0 0 2.9112 1.9444 0.6425 H 0 0 0 0 0 0 4.2586 1.7877 -1.2357 H 0 0 0 0 0 0 5.7950 3.4756 2.4000 H 0 0 0 0 0 0 7.2108 5.2364 2.9175 H 0 0 0 0 0 0 7.9546 3.6585 3.2761 H 0 0 0 0 0 0 8.9594 5.0814 3.0287 H 0 0 0 0 0 0 10.3213 3.1915 -1.7644 H 0 0 0 0 0 0 9.7804 2.7938 -0.1349 H 0 0 0 0 0 0 9.2123 1.8429 -1.5185 H 0 0 0 0 0 0 5.7723 1.6925 -4.5270 H 0 0 0 0 0 0 5.2469 0.7904 -3.1110 H 0 0 0 0 0 0 4.5135 2.3668 -3.4994 H 0 0 0 0 0 0 1 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 11 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 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 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 28 1 0 0 0 21 22 2 0 0 0 21 26 1 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 41 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 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03511245 > 31.4562 > 0.000133159 > 1 > ZINC03511245-953 $$$$ ZINC03512958 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 4.9878 0.7553 -0.8139 C 0 0 0 0 0 0 4.3993 2.1367 -0.4993 C 0 0 0 0 0 0 3.4151 2.0998 0.6617 C 0 0 0 0 0 0 2.0391 2.0066 0.3682 C 0 0 0 0 0 0 1.0895 1.9739 1.4035 C 0 0 0 0 0 0 1.5098 2.0464 2.7424 C 0 0 0 0 0 0 2.8806 2.1412 3.0587 C 0 0 0 0 0 0 3.8455 2.1407 2.0143 C 0 0 0 0 0 0 5.2337 2.2436 2.2902 N 0 0 0 0 0 0 5.9852 1.3224 2.9163 C 0 0 0 0 0 0 5.5335 0.2899 3.4074 O 0 0 0 0 0 0 7.4921 1.5978 3.0082 C 0 0 0 0 0 0 8.1469 1.2172 1.7982 O 0 0 0 0 0 0 8.1223 2.0127 0.7101 C 0 0 0 0 0 0 7.5992 3.1265 0.7301 O 0 0 0 0 0 0 8.7784 1.3901 -0.4862 C 0 0 0 0 0 0 9.3895 0.1151 -0.3756 C 0 0 0 0 0 0 10.0222 -0.5039 -1.4811 C 0 0 0 0 0 0 10.0539 0.1596 -2.7258 C 0 0 0 0 0 0 9.4442 1.4286 -2.8465 C 0 0 0 0 0 0 8.8082 2.0421 -1.7494 C 0 0 0 0 0 0 8.1869 3.3518 -1.9754 N 0 3 0 0 0 0 8.9133 4.3368 -1.9201 O 0 0 0 0 0 0 6.9933 3.3684 -2.2535 O 0 5 0 0 0 0 10.6869 -0.4864 -3.7674 O 0 0 0 0 0 0 10.7424 0.1547 -5.0329 C 0 0 0 0 0 0 10.6279 -1.7416 -1.4207 O 0 0 0 0 0 0 10.5615 -2.4780 -0.2087 C 0 0 0 0 0 0 3.2741 2.2564 4.5224 C 0 0 0 0 0 0 5.6893 0.8115 -1.6464 H 0 0 0 0 0 0 5.5171 0.3405 0.0436 H 0 0 0 0 0 0 4.2019 0.0508 -1.0874 H 0 0 0 0 0 0 3.8947 2.5222 -1.3860 H 0 0 0 0 0 0 5.1903 2.8547 -0.2902 H 0 0 0 0 0 0 1.7046 1.9575 -0.6578 H 0 0 0 0 0 0 0.0372 1.9004 1.1702 H 0 0 0 0 0 0 0.7698 2.0327 3.5293 H 0 0 0 0 0 0 5.7392 2.9687 1.7987 H 0 0 0 0 0 0 7.6784 2.6423 3.2657 H 0 0 0 0 0 0 7.9080 1.0030 3.8219 H 0 0 0 0 0 0 9.3737 -0.3949 0.5745 H 0 0 0 0 0 0 9.4434 1.9645 -3.7831 H 0 0 0 0 0 0 11.2771 -0.4846 -5.7353 H 0 0 0 0 0 0 9.7441 0.3253 -5.4380 H 0 0 0 0 0 0 11.2791 1.1027 -4.9771 H 0 0 0 0 0 0 11.0550 -3.4400 -0.3468 H 0 0 0 0 0 0 11.0747 -1.9592 0.6019 H 0 0 0 0 0 0 9.5292 -2.6772 0.0825 H 0 0 0 0 0 0 3.5832 1.2844 4.9070 H 0 0 0 0 0 0 4.0934 2.9621 4.6566 H 0 0 0 0 0 0 2.4380 2.6063 5.1278 H 0 0 0 0 0 0 1 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 37 1 0 0 0 7 8 1 0 0 0 7 29 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 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 41 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 27 28 1 0 0 0 28 46 1 0 0 0 28 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 CHG 2 22 1 24 -1 M END > ZINC03512958 > -16.3215 > 0.000113265 > 1 > ZINC03512958-954 $$$$ ZINC03512968 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.5108 -1.9047 1.1652 C 0 0 0 0 0 0 -2.8420 -1.5773 1.5351 O 0 0 0 0 0 0 -3.5110 -0.6060 0.8202 C 0 0 0 0 0 0 -2.9388 0.1008 -0.2646 C 0 0 0 0 0 0 -3.6697 1.0903 -0.9641 C 0 0 0 0 0 0 -4.9958 1.3863 -0.5537 C 0 0 0 0 0 0 -5.5698 0.6673 0.5149 C 0 0 0 0 0 0 -4.8395 -0.3264 1.2082 C 0 0 0 0 0 0 -5.3495 -1.0495 2.2663 O 0 0 0 0 0 0 -6.7012 -0.8376 2.6461 C 0 0 0 0 0 0 -5.7922 2.4552 -1.1770 N 0 3 0 0 0 0 -6.9034 2.1570 -1.5996 O 0 0 0 0 0 0 -5.3304 3.5917 -1.1634 O 0 5 0 0 0 0 -3.0421 1.7682 -2.1325 C 0 0 0 0 0 0 -3.6569 2.1501 -3.1257 O 0 0 0 0 0 0 -1.7169 1.9037 -1.9815 O 0 0 0 0 0 0 -0.9446 2.5137 -3.0117 C 0 0 0 0 0 0 0.5320 2.5105 -2.6100 C 0 0 0 0 0 0 1.3912 2.5338 -3.4873 O 0 0 0 0 0 0 0.7822 2.4783 -1.2880 N 0 0 0 0 0 0 2.0161 2.4355 -0.5848 C 0 0 0 0 0 0 3.2774 2.7170 -1.1802 C 0 0 0 0 0 0 4.4645 2.6653 -0.4171 C 0 0 0 0 0 0 4.3700 2.3351 0.9444 C 0 0 0 0 0 0 3.1431 2.0672 1.5346 C 0 0 0 0 0 0 1.9511 2.1135 0.7923 C 0 0 0 0 0 0 3.2914 1.7428 2.9960 C 0 0 0 0 0 0 4.7794 2.0493 3.2923 C 0 0 0 0 0 0 5.4981 2.2248 1.9327 C 0 0 0 0 0 0 -1.1367 -2.6851 1.8278 H 0 0 0 0 0 0 -1.4630 -2.2893 0.1455 H 0 0 0 0 0 0 -0.8459 -1.0453 1.2614 H 0 0 0 0 0 0 -1.9345 -0.1253 -0.5881 H 0 0 0 0 0 0 -6.5816 0.9177 0.7947 H 0 0 0 0 0 0 -6.9514 -1.5074 3.4688 H 0 0 0 0 0 0 -6.8625 0.1837 2.9933 H 0 0 0 0 0 0 -7.3861 -1.0549 1.8253 H 0 0 0 0 0 0 -1.2655 3.5436 -3.1770 H 0 0 0 0 0 0 -1.0613 1.9708 -3.9518 H 0 0 0 0 0 0 -0.0497 2.4179 -0.7222 H 0 0 0 0 0 0 3.3630 2.9824 -2.2228 H 0 0 0 0 0 0 5.4204 2.8777 -0.8729 H 0 0 0 0 0 0 1.0093 1.9015 1.2765 H 0 0 0 0 0 0 2.6171 2.3419 3.6090 H 0 0 0 0 0 0 3.0654 0.6880 3.1557 H 0 0 0 0 0 0 4.8315 2.9974 3.8290 H 0 0 0 0 0 0 5.2500 1.2984 3.9276 H 0 0 0 0 0 0 6.1056 1.3525 1.6893 H 0 0 0 0 0 0 6.1342 3.1104 1.9126 H 0 0 0 0 0 0 1 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 14 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 13 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 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 CHG 2 11 1 13 -1 M END > ZINC03512968 > 0.814291 > 0.000185432 > 1 > ZINC03512968-955 $$$$ ZINC03519732 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 4.2928 1.9746 3.6628 C 0 0 0 0 0 0 5.0916 0.9305 2.8712 C 0 0 0 0 0 0 5.8121 1.5406 1.8087 O 0 0 0 0 0 0 5.2345 1.7316 0.6038 C 0 0 0 0 0 0 4.0667 1.4023 0.3772 O 0 0 0 0 0 0 6.1218 2.3666 -0.3830 C 0 0 0 0 0 0 7.4869 2.7359 -0.1417 C 0 0 0 0 0 0 8.0935 3.2947 -1.2038 C 0 0 0 0 0 0 7.0586 3.4307 -2.5777 S 0 0 0 0 0 0 5.7273 2.6859 -1.6807 C 0 0 0 0 0 0 4.4913 2.4665 -2.2109 N 0 0 0 0 0 0 3.9862 2.7584 -3.4228 C 0 0 0 0 0 0 4.6110 3.2923 -4.3363 O 0 0 0 0 0 0 2.5244 2.3648 -3.6479 C 0 0 0 0 0 0 1.8551 2.2682 -2.3939 O 0 0 0 0 0 0 0.5816 1.8480 -2.3481 C 0 0 0 0 0 0 -0.0580 1.5149 -3.3463 O 0 0 0 0 0 0 0.0297 1.8199 -0.9626 C 0 0 0 0 0 0 0.7739 2.2809 0.1506 C 0 0 0 0 0 0 0.2252 2.2372 1.4476 C 0 0 0 0 0 0 -1.0750 1.7334 1.6537 C 0 0 0 0 0 0 -1.8224 1.2761 0.5490 C 0 0 0 0 0 0 -1.2745 1.3194 -0.7483 C 0 0 0 0 0 0 -1.6686 1.7014 3.0509 C 0 0 0 0 0 0 -2.4200 0.5322 3.3076 O 0 0 0 0 0 0 9.4994 3.6891 -1.0047 C 0 0 0 0 0 0 9.7143 3.3832 0.4988 C 0 0 0 0 0 0 8.4358 2.6572 1.0091 C 0 0 0 0 0 0 4.9470 2.7504 4.0610 H 0 0 0 0 0 0 3.5405 2.4554 3.0368 H 0 0 0 0 0 0 3.7759 1.5093 4.5020 H 0 0 0 0 0 0 4.4359 0.1409 2.5000 H 0 0 0 0 0 0 5.8112 0.4476 3.5323 H 0 0 0 0 0 0 3.8224 2.0322 -1.5858 H 0 0 0 0 0 0 2.4992 1.4111 -4.1783 H 0 0 0 0 0 0 2.0410 3.1127 -4.2790 H 0 0 0 0 0 0 1.7721 2.6737 0.0260 H 0 0 0 0 0 0 0.8095 2.5928 2.2834 H 0 0 0 0 0 0 -2.8190 0.8856 0.6989 H 0 0 0 0 0 0 -1.8624 0.9608 -1.5818 H 0 0 0 0 0 0 -0.8736 1.7761 3.7940 H 0 0 0 0 0 0 -2.3101 2.5744 3.1777 H 0 0 0 0 0 0 -2.7656 0.5788 4.1856 H 0 0 0 0 0 0 10.1574 3.0904 -1.6354 H 0 0 0 0 0 0 9.6562 4.7429 -1.2379 H 0 0 0 0 0 0 10.6169 2.7966 0.6726 H 0 0 0 0 0 0 9.8334 4.3224 1.0404 H 0 0 0 0 0 0 8.6528 1.6186 1.2611 H 0 0 0 0 0 0 8.0351 3.1421 1.8999 H 0 0 0 0 0 0 1 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 2 0 0 0 6 7 1 0 0 0 7 28 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 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 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 24 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 24 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 > ZINC03519732 > 20.8814 > 6.60429e-05 > 1 > ZINC03519732-956 $$$$ ZINC03522718 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -6.3603 8.1581 3.3277 C 0 0 0 0 0 0 -6.6611 8.4734 1.8569 C 0 0 0 0 0 0 -7.4716 7.4581 1.2797 O 0 0 0 0 0 0 -6.9198 6.3701 0.7078 C 0 0 0 0 0 0 -5.6963 6.2177 0.6476 O 0 0 0 0 0 0 -7.8999 5.4223 0.1373 C 0 0 0 0 0 0 -9.3051 5.3436 0.4872 C 0 0 0 0 0 0 -9.9792 4.3960 -0.2522 C 0 0 0 0 0 0 -8.9153 3.5708 -1.3515 S 0 0 0 0 0 0 -7.5247 4.4872 -0.8181 C 0 0 0 0 0 0 -6.2676 4.2925 -1.3112 N 0 0 0 0 0 0 -5.8002 3.4035 -2.2069 C 0 0 0 0 0 0 -6.4828 2.5604 -2.7844 O 0 0 0 0 0 0 -4.3030 3.4901 -2.5025 C 0 0 0 0 0 0 -3.6166 3.8606 -1.3126 O 0 0 0 0 0 0 -2.3163 4.1722 -1.3626 C 0 0 0 0 0 0 -1.6643 4.2109 -2.4056 O 0 0 0 0 0 0 -1.7348 4.5500 -0.0638 C 0 0 0 0 0 0 -0.5806 5.2516 0.1565 C 0 0 0 0 0 0 -0.4049 5.3930 1.5591 C 0 0 0 0 0 0 -1.4484 4.7572 2.1666 C 0 0 0 0 0 0 -2.2712 4.2199 1.1885 N 0 0 0 0 0 0 -3.4610 3.4396 1.4932 C 0 0 0 0 0 0 -11.4089 4.0024 -0.3094 C 0 0 0 0 0 0 -12.2979 4.8137 -0.0612 O 0 0 0 0 0 0 -11.6759 2.7203 -0.5880 N 0 0 0 0 0 0 -13.0220 2.1703 -0.6568 C 0 0 0 0 0 0 -9.9965 6.1746 1.5432 C 0 0 0 0 0 0 -5.7752 8.9581 3.7815 H 0 0 0 0 0 0 -7.2803 8.0497 3.9025 H 0 0 0 0 0 0 -5.7889 7.2346 3.4258 H 0 0 0 0 0 0 -5.7373 8.6126 1.2928 H 0 0 0 0 0 0 -7.2056 9.4156 1.7927 H 0 0 0 0 0 0 -5.5491 4.8868 -0.9129 H 0 0 0 0 0 0 -4.1501 4.2252 -3.2950 H 0 0 0 0 0 0 -3.9399 2.5261 -2.8632 H 0 0 0 0 0 0 0.0660 5.6308 -0.6224 H 0 0 0 0 0 0 0.4027 5.9001 2.0674 H 0 0 0 0 0 0 -1.6726 4.6312 3.2166 H 0 0 0 0 0 0 -4.3548 3.9976 1.2174 H 0 0 0 0 0 0 -3.4382 2.4938 0.9513 H 0 0 0 0 0 0 -3.5074 3.2203 2.5601 H 0 0 0 0 0 0 -10.8975 2.1065 -0.7748 H 0 0 0 0 0 0 -13.5338 2.2828 0.3003 H 0 0 0 0 0 0 -13.6092 2.6842 -1.4197 H 0 0 0 0 0 0 -12.9884 1.1100 -0.9062 H 0 0 0 0 0 0 -10.9377 5.7360 1.8729 H 0 0 0 0 0 0 -9.3897 6.2730 2.4429 H 0 0 0 0 0 0 -10.2202 7.1754 1.1733 H 0 0 0 0 0 0 1 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 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 24 1 0 0 0 9 10 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 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 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 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 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 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03522718 > 6.74616 > 5.86813e-05 > 1 > ZINC03522718-957 $$$$ ZINC03525940 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 2.7110 4.7347 3.1812 C 0 0 0 0 0 0 2.7137 3.6167 2.1331 C 0 0 0 0 0 0 2.1196 4.0705 0.7900 C 0 0 0 0 0 0 2.1402 3.0056 -0.2014 N 0 0 0 0 0 0 1.1775 2.1249 -0.5244 C 0 0 0 0 0 0 1.5019 1.2673 -1.4857 N 0 0 0 0 0 0 2.7916 1.6054 -1.8333 N 0 0 0 0 0 0 3.1236 2.6374 -1.0480 C 0 0 0 0 0 0 4.6855 3.4564 -1.0759 S 0 0 0 0 0 0 5.4347 2.6182 -2.5154 C 0 0 0 0 0 0 6.8328 3.1158 -2.8819 C 0 0 0 0 0 0 7.3037 2.8302 -3.9784 O 0 0 0 0 0 0 7.4693 3.8608 -1.9657 N 0 0 0 0 0 0 8.7483 4.4813 -2.0622 C 0 0 0 0 0 0 9.9185 3.9944 -2.7476 C 0 0 0 0 0 0 10.3189 2.8780 -3.5218 C 0 0 0 0 0 0 11.6321 2.7732 -4.0326 C 0 0 0 0 0 0 12.5840 3.7814 -3.7754 C 0 0 0 0 0 0 12.2227 4.8984 -2.9985 C 0 0 0 0 0 0 10.9113 4.9799 -2.5019 C 0 0 0 0 0 0 10.3942 5.9835 -1.7080 O 0 0 0 0 0 0 9.0866 5.6600 -1.4284 C 0 0 0 0 0 0 8.2999 6.5461 -0.5630 C 0 0 0 0 0 0 7.1479 6.2809 -0.2107 O 0 0 0 0 0 0 8.9687 7.6556 -0.1989 O 0 0 0 0 0 0 8.3346 8.6067 0.6366 C 0 0 0 0 0 0 9.2984 9.7668 0.8992 C 0 0 0 0 0 0 -0.0110 2.1620 0.1237 O 0 0 0 0 0 0 3.1351 4.3856 4.1232 H 0 0 0 0 0 0 3.3017 5.5890 2.8487 H 0 0 0 0 0 0 1.6981 5.0846 3.3834 H 0 0 0 0 0 0 2.1486 2.7647 2.5143 H 0 0 0 0 0 0 3.7369 3.2676 1.9863 H 0 0 0 0 0 0 2.6695 4.9256 0.3956 H 0 0 0 0 0 0 1.0894 4.4029 0.9236 H 0 0 0 0 0 0 5.4954 1.5472 -2.3204 H 0 0 0 0 0 0 4.7866 2.7499 -3.3827 H 0 0 0 0 0 0 6.8925 4.1224 -1.1741 H 0 0 0 0 0 0 9.6034 2.0980 -3.7319 H 0 0 0 0 0 0 11.9065 1.9134 -4.6290 H 0 0 0 0 0 0 13.5867 3.6943 -4.1714 H 0 0 0 0 0 0 12.9331 5.6806 -2.7800 H 0 0 0 0 0 0 7.4256 8.9735 0.1574 H 0 0 0 0 0 0 8.0440 8.1380 1.5780 H 0 0 0 0 0 0 8.8371 10.5172 1.5413 H 0 0 0 0 0 0 10.2068 9.4179 1.3910 H 0 0 0 0 0 0 9.5870 10.2547 -0.0321 H 0 0 0 0 0 0 -0.5296 1.4655 -0.2491 H 0 0 0 0 0 0 1 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 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 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 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 22 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 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 21 22 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 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 > ZINC03525940 > -2.17743 > 8.20277e-05 > 1 > ZINC03525940-958 $$$$ ZINC03526500 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -8.7277 1.6607 -0.7758 C 0 0 0 0 0 0 -8.6364 3.0647 -0.5874 O 0 0 0 0 0 0 -7.3862 3.6284 -0.4328 C 0 0 0 0 0 0 -6.1849 2.8808 -0.4019 C 0 0 0 0 0 0 -4.9352 3.5186 -0.2419 C 0 0 0 0 0 0 -4.8923 4.9267 -0.1105 C 0 0 0 0 0 0 -6.0821 5.6934 -0.1381 C 0 0 0 0 0 0 -7.3203 5.0331 -0.2961 C 0 0 0 0 0 0 -8.4721 5.7751 -0.3367 O 0 0 0 0 0 0 -9.1233 5.8603 0.9188 C 0 0 0 0 0 0 -6.1139 7.0671 -0.0100 O 0 0 0 0 0 0 -4.8845 7.7691 0.0899 C 0 0 0 0 0 0 -3.6977 2.6860 -0.2178 C 0 0 0 0 0 0 -3.7104 1.4585 -0.3339 O 0 0 0 0 0 0 -2.5698 3.4221 -0.0551 O 0 0 0 0 0 0 -1.3361 2.8193 -0.0262 C 0 0 0 0 0 0 -0.8059 2.1675 -1.1620 C 0 0 0 0 0 0 0.4749 1.5828 -1.1132 C 0 0 0 0 0 0 1.2497 1.6525 0.0650 C 0 0 0 0 0 0 0.7227 2.3212 1.1943 C 0 0 0 0 0 0 -0.5587 2.9042 1.1460 C 0 0 0 0 0 0 2.5839 1.0320 0.0870 C 0 0 0 0 0 0 3.3419 1.0777 1.1235 N 0 0 0 0 0 0 4.5528 0.4699 1.0312 N 0 0 0 0 0 0 5.4904 0.4287 2.0533 C 0 0 0 0 0 0 6.5853 -0.1213 1.9679 O 0 0 0 0 0 0 5.0455 1.0691 3.1497 O 0 0 0 0 0 0 5.8740 1.1263 4.2965 C 0 0 0 0 0 0 -8.1897 1.3419 -1.6696 H 0 0 0 0 0 0 -8.3479 1.1166 0.0900 H 0 0 0 0 0 0 -9.7737 1.3835 -0.9053 H 0 0 0 0 0 0 -6.2023 1.8057 -0.5011 H 0 0 0 0 0 0 -3.9386 5.4150 0.0126 H 0 0 0 0 0 0 -8.4749 6.3173 1.6678 H 0 0 0 0 0 0 -10.0160 6.4783 0.8255 H 0 0 0 0 0 0 -9.4318 4.8771 1.2765 H 0 0 0 0 0 0 -4.3357 7.4858 0.9889 H 0 0 0 0 0 0 -4.2572 7.6027 -0.7869 H 0 0 0 0 0 0 -5.0865 8.8384 0.1514 H 0 0 0 0 0 0 -1.3858 2.1074 -2.0718 H 0 0 0 0 0 0 0.8569 1.0804 -1.9902 H 0 0 0 0 0 0 1.2990 2.3918 2.1064 H 0 0 0 0 0 0 -0.9466 3.4148 2.0155 H 0 0 0 0 0 0 2.9214 0.5219 -0.8170 H 0 0 0 0 0 0 4.7988 0.0134 0.1666 H 0 0 0 0 0 0 5.3710 1.6759 5.0918 H 0 0 0 0 0 0 6.0989 0.1236 4.6622 H 0 0 0 0 0 0 6.8132 1.6330 4.0709 H 0 0 0 0 0 0 1 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 13 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 12 37 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 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 22 1 0 0 0 20 21 1 0 0 0 20 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 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 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC03526500 > 22.3061 > 4.37535e-05 > 1 > ZINC03526500-959 $$$$ ZINC03527235 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.6038 4.4603 -1.8187 C 0 0 0 0 0 0 2.5381 4.1184 -0.3245 C 0 0 0 0 0 0 1.3097 3.4005 0.0199 N 0 0 0 0 0 0 0.2385 4.2923 0.4677 C 0 0 0 0 0 0 0.2143 4.4396 1.9945 C 0 0 0 0 0 0 1.1751 2.0449 -0.0688 C 0 0 0 0 0 0 0.0224 1.3860 0.4266 C 0 0 0 0 0 0 -0.1150 -0.0130 0.3376 C 0 0 0 0 0 0 0.9011 -0.7996 -0.2401 C 0 0 0 0 0 0 2.0469 -0.1551 -0.7556 C 0 0 0 0 0 0 2.1812 1.2444 -0.6651 C 0 0 0 0 0 0 0.7314 -2.2898 -0.3369 C 0 0 0 0 0 0 -0.3837 -2.7868 -0.4884 O 0 0 0 0 0 0 1.8599 -2.9965 -0.1740 N 0 0 0 0 0 0 1.9427 -4.3475 -0.2345 N 0 0 0 0 0 0 3.1033 -4.8644 -0.0340 C 0 0 0 0 0 0 3.3536 -6.3125 -0.0758 C 0 0 0 0 0 0 2.3270 -7.2377 -0.3509 C 0 0 0 0 0 0 2.5935 -8.6200 -0.3885 C 0 0 0 0 0 0 3.9143 -9.0838 -0.1489 C 0 0 0 0 0 0 4.9557 -8.1675 0.1310 C 0 0 0 0 0 0 4.6599 -6.7835 0.1643 C 0 0 0 0 0 0 6.2208 -8.6762 0.3563 O 0 0 0 0 0 0 7.2702 -7.7848 0.6835 C 0 0 0 0 0 0 1.4723 -9.5271 -0.6825 N 0 3 0 0 0 0 1.1497 -9.6710 -1.8613 O 0 0 0 0 0 0 0.8131 -9.9536 0.2647 O 0 5 0 0 0 0 2.5686 3.5653 -2.4395 H 0 0 0 0 0 0 1.7705 5.0985 -2.1128 H 0 0 0 0 0 0 3.5264 4.9908 -2.0538 H 0 0 0 0 0 0 2.6019 5.0393 0.2573 H 0 0 0 0 0 0 3.4119 3.5394 -0.0245 H 0 0 0 0 0 0 0.3645 5.2768 0.0144 H 0 0 0 0 0 0 -0.7259 3.9395 0.1007 H 0 0 0 0 0 0 -0.5911 5.1047 2.3058 H 0 0 0 0 0 0 0.0619 3.4808 2.4898 H 0 0 0 0 0 0 1.1508 4.8571 2.3642 H 0 0 0 0 0 0 -0.7820 1.9334 0.8906 H 0 0 0 0 0 0 -1.0077 -0.4893 0.7190 H 0 0 0 0 0 0 2.8266 -0.7239 -1.2405 H 0 0 0 0 0 0 3.0727 1.6858 -1.0806 H 0 0 0 0 0 0 2.7190 -2.5064 0.0120 H 0 0 0 0 0 0 3.9572 -4.2192 0.1784 H 0 0 0 0 0 0 1.3173 -6.9040 -0.5385 H 0 0 0 0 0 0 5.4358 -6.0661 0.3726 H 0 0 0 0 0 0 7.4625 -7.0836 -0.1291 H 0 0 0 0 0 0 7.0531 -7.2351 1.5998 H 0 0 0 0 0 0 8.1826 -8.3570 0.8494 H 0 0 0 0 0 0 4.2048 -10.4206 -0.1878 O 0 5 0 0 0 0 1 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 6 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 5 36 1 0 0 0 5 37 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 12 1 0 0 0 10 11 1 0 0 0 10 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 42 1 0 0 0 15 16 2 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 25 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 3 25 1 27 -1 49 -1 M END > ZINC03527235 > 42.8028 > 5.8064e-05 > 1 > ZINC03527235-960 $$$$ ZINC03527502 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.2774 1.9254 1.4545 C 0 0 0 0 0 0 3.7678 1.7674 0.0162 C 0 0 0 0 0 0 2.4859 1.0617 -0.0366 N 0 0 0 0 0 0 2.6421 -0.3790 -0.2483 C 0 0 0 0 0 0 2.5602 -0.7535 -1.7337 C 0 0 0 0 0 0 1.2739 1.6769 0.0916 C 0 0 0 0 0 0 1.1811 3.0426 0.4492 C 0 0 0 0 0 0 -0.0676 3.6780 0.5824 C 0 0 0 0 0 0 -1.2705 2.9764 0.3608 C 0 0 0 0 0 0 -1.1941 1.6029 0.0036 C 0 0 0 0 0 0 0.0618 0.9761 -0.1258 C 0 0 0 0 0 0 -2.3074 0.8389 -0.2187 O 0 0 0 0 0 0 -2.5306 3.7315 0.5234 C 0 0 0 0 0 0 -3.6872 3.2577 0.1984 N 0 0 0 0 0 0 -4.8512 3.9844 0.3543 N 0 0 0 0 0 0 -5.0506 5.2940 0.0972 C 0 0 0 0 0 0 -4.2177 6.1334 -0.2513 O 0 0 0 0 0 0 -6.5274 5.6115 0.3051 C 0 0 0 0 0 0 -7.2045 6.1120 -0.9913 C 0 0 0 0 0 0 -8.7016 6.4018 -0.7758 C 0 0 0 0 0 0 -8.9162 7.3962 0.3780 C 0 0 0 0 0 0 -8.2472 6.9097 1.6748 C 0 0 0 0 0 0 -6.7507 6.6194 1.4556 C 0 0 0 0 0 0 -6.9910 4.2868 0.6652 N 0 0 0 0 0 0 -6.0118 3.3801 0.6687 C 0 0 0 0 0 0 -6.1716 2.1899 0.9284 O 0 0 0 0 0 0 3.5776 2.4873 2.0725 H 0 0 0 0 0 0 4.4288 0.9544 1.9263 H 0 0 0 0 0 0 5.2313 2.4527 1.4704 H 0 0 0 0 0 0 4.5118 1.2248 -0.5695 H 0 0 0 0 0 0 3.6865 2.7391 -0.4716 H 0 0 0 0 0 0 3.6020 -0.7094 0.1520 H 0 0 0 0 0 0 1.8975 -0.9301 0.3272 H 0 0 0 0 0 0 2.6784 -1.8287 -1.8676 H 0 0 0 0 0 0 1.6025 -0.4699 -2.1698 H 0 0 0 0 0 0 3.3444 -0.2603 -2.3081 H 0 0 0 0 0 0 2.0635 3.6335 0.6366 H 0 0 0 0 0 0 -0.0892 4.7230 0.8558 H 0 0 0 0 0 0 0.0643 -0.0653 -0.4049 H 0 0 0 0 0 0 -3.1093 1.3372 -0.1056 H 0 0 0 0 0 0 -2.4532 4.7356 0.9428 H 0 0 0 0 0 0 -6.7090 7.0242 -1.3296 H 0 0 0 0 0 0 -7.0781 5.3875 -1.7978 H 0 0 0 0 0 0 -9.2342 5.4733 -0.5664 H 0 0 0 0 0 0 -9.1361 6.8009 -1.6932 H 0 0 0 0 0 0 -9.9835 7.5488 0.5441 H 0 0 0 0 0 0 -8.5084 8.3695 0.1005 H 0 0 0 0 0 0 -8.7514 6.0125 2.0355 H 0 0 0 0 0 0 -8.3671 7.6609 2.4565 H 0 0 0 0 0 0 -6.3035 6.2543 2.3817 H 0 0 0 0 0 0 -6.2358 7.5537 1.2230 H 0 0 0 0 0 0 -7.9516 4.0641 0.8680 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 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 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 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 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 1 0 0 0 18 19 1 0 0 0 18 24 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 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 M END > ZINC03527502 > 41.3465 > 8.93729e-05 > 1 > ZINC03527502-961 $$$$ ZINC03534221 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 15.3978 -2.3216 4.4139 C 0 0 0 0 0 0 13.8980 -2.2914 4.0958 C 0 0 0 0 0 0 13.5199 -3.2177 2.9292 C 0 0 0 0 0 0 12.0905 -3.1631 2.6431 N 0 0 0 0 0 0 11.1375 -4.0156 3.1856 C 0 0 0 0 0 0 9.9263 -3.6616 2.6696 C 0 0 0 0 0 0 10.1128 -2.5610 1.7862 C 0 0 0 0 0 0 11.4548 -2.2543 1.7956 C 0 0 0 0 0 0 12.2148 -1.1787 1.0685 C 0 0 0 0 0 0 9.0930 -1.8412 0.9753 C 0 0 0 0 0 0 9.3683 -0.9287 0.1923 O 0 0 0 0 0 0 7.6463 -2.3028 1.1627 C 0 0 0 0 0 0 6.7742 -1.5446 0.3377 O 0 0 0 0 0 0 5.4628 -1.7830 0.3842 C 0 0 0 0 0 0 4.9532 -2.6307 1.1181 O 0 0 0 0 0 0 4.6816 -0.9149 -0.5406 C 0 0 0 0 0 0 5.3028 0.0638 -1.3571 C 0 0 0 0 0 0 4.5343 0.8721 -2.2202 C 0 0 0 0 0 0 3.1363 0.7109 -2.2784 C 0 0 0 0 0 0 2.5166 -0.2640 -1.4744 C 0 0 0 0 0 0 3.2777 -1.0699 -0.6071 C 0 0 0 0 0 0 0.7361 -0.4587 -1.5197 S 0 0 0 0 0 0 0.4144 -1.8063 -2.0057 O 0 0 0 0 0 0 0.1434 0.7339 -2.1418 O 0 0 0 0 0 0 0.2974 -0.4224 0.1357 N 0 0 1 0 0 0 0.3555 0.8627 0.8324 C 0 0 0 0 0 0 11.4778 -5.1036 4.1533 C 0 0 0 0 0 0 15.7232 -3.3249 4.6906 H 0 0 0 0 0 0 15.9899 -2.0009 3.5561 H 0 0 0 0 0 0 15.6318 -1.6561 5.2453 H 0 0 0 0 0 0 13.5982 -1.2686 3.8657 H 0 0 0 0 0 0 13.3342 -2.5770 4.9844 H 0 0 0 0 0 0 13.8010 -4.2457 3.1565 H 0 0 0 0 0 0 14.0760 -2.9610 2.0277 H 0 0 0 0 0 0 8.9949 -4.1564 2.9049 H 0 0 0 0 0 0 11.6690 -0.2356 1.0869 H 0 0 0 0 0 0 13.1887 -0.9726 1.5076 H 0 0 0 0 0 0 12.3655 -1.4543 0.0247 H 0 0 0 0 0 0 7.3687 -2.1859 2.2110 H 0 0 0 0 0 0 7.5727 -3.3613 0.9102 H 0 0 0 0 0 0 6.3749 0.2066 -1.3307 H 0 0 0 0 0 0 5.0182 1.6159 -2.8373 H 0 0 0 0 0 0 2.5360 1.3257 -2.9336 H 0 0 0 0 0 0 2.7691 -1.8052 0.0010 H 0 0 0 0 0 0 -0.6101 -0.8749 0.2328 H 0 0 0 0 0 0 1.3584 1.2860 0.7676 H 0 0 0 0 0 0 -0.3469 1.5671 0.3839 H 0 0 0 0 0 0 0.0986 0.7339 1.8838 H 0 0 0 0 0 0 12.0420 -4.7152 5.0011 H 0 0 0 0 0 0 10.5743 -5.5710 4.5452 H 0 0 0 0 0 0 12.0708 -5.8817 3.6725 H 0 0 0 0 0 0 1 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 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 35 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 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 12 40 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 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 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03534221 > -4.12157 > 6.71882e-05 > 1 > 25_R_22_26_45 > 25_R_22_26_45 > ZINC03534221-962 $$$$ ZINC03543019 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 -0.0773 -2.9769 -0.3194 C 0 0 0 0 0 0 1.2059 -3.3748 -0.9757 C 0 0 0 0 0 0 1.4959 -3.5276 -2.2989 C 0 0 0 0 0 0 2.8602 -3.9130 -2.4248 C 0 0 0 0 0 0 3.3866 -3.9673 -1.1531 C 0 0 0 0 0 0 2.3590 -3.6628 -0.2571 N 0 0 0 0 0 0 2.4558 -3.6415 1.2024 C 0 0 0 0 0 0 2.5744 -2.2320 1.7697 C 0 0 0 0 0 0 1.8792 -1.8993 2.9632 C 0 0 0 0 0 0 1.9701 -0.6026 3.5190 C 0 0 0 0 0 0 2.7695 0.3398 2.8544 C 0 0 0 0 0 0 3.4495 0.0236 1.6972 C 0 0 0 0 0 0 3.3762 -1.2558 1.1250 C 0 0 0 0 0 0 4.1410 1.1083 1.2657 O 0 0 0 0 0 0 3.8708 2.1290 2.1916 C 0 0 0 0 0 0 3.0118 1.6329 3.1864 O 0 0 0 0 0 0 4.7775 -4.2823 -0.6740 C 0 0 0 0 0 0 3.6181 -4.2190 -3.6688 C 0 0 0 0 0 0 4.7675 -4.6670 -3.6720 O 0 0 0 0 0 0 2.8798 -3.9571 -4.9882 C 0 0 0 0 0 0 3.7402 -4.2523 -6.1376 N 0 0 0 0 0 0 3.8554 -5.4573 -6.6978 C 0 0 0 0 0 0 3.1927 -6.4605 -6.4344 O 0 0 0 0 0 0 4.9612 -5.4104 -7.7497 C 0 0 2 0 0 0 5.3156 -4.0094 -7.6101 N 0 0 0 0 0 0 4.6200 -3.3878 -6.6561 C 0 0 0 0 0 0 4.7721 -2.2148 -6.3289 O 0 0 0 0 0 0 4.3908 -5.7038 -9.1524 C 0 0 0 0 0 0 6.1286 -6.3543 -7.3516 C 0 0 0 0 0 0 7.3346 -6.4500 -8.3200 C 0 0 0 0 0 0 8.1280 -5.1390 -8.4560 C 0 0 0 0 0 0 8.2743 -7.5830 -7.8777 C 0 0 0 0 0 0 0.0597 -2.0934 0.3048 H 0 0 0 0 0 0 -0.8360 -2.7382 -1.0648 H 0 0 0 0 0 0 -0.4664 -3.7822 0.3033 H 0 0 0 0 0 0 0.7890 -3.3810 -3.1026 H 0 0 0 0 0 0 3.2988 -4.2440 1.5365 H 0 0 0 0 0 0 1.5710 -4.1317 1.6089 H 0 0 0 0 0 0 1.2698 -2.6406 3.4594 H 0 0 0 0 0 0 1.4442 -0.3404 4.4249 H 0 0 0 0 0 0 3.9117 -1.4757 0.2130 H 0 0 0 0 0 0 3.3947 2.9673 1.6816 H 0 0 0 0 0 0 4.8030 2.4656 2.6467 H 0 0 0 0 0 0 4.8911 -5.3506 -0.4903 H 0 0 0 0 0 0 5.5299 -3.9873 -1.4041 H 0 0 0 0 0 0 5.0305 -3.7460 0.2394 H 0 0 0 0 0 0 1.9789 -4.5710 -5.0197 H 0 0 0 0 0 0 2.5570 -2.9155 -5.0142 H 0 0 0 0 0 0 6.0675 -3.5672 -8.1123 H 0 0 0 0 0 0 3.4651 -5.1562 -9.3366 H 0 0 0 0 0 0 5.0925 -5.4266 -9.9387 H 0 0 0 0 0 0 4.1662 -6.7653 -9.2664 H 0 0 0 0 0 0 6.4890 -6.0884 -6.3552 H 0 0 0 0 0 0 5.7127 -7.3577 -7.2372 H 0 0 0 0 0 0 6.9656 -6.7221 -9.3094 H 0 0 0 0 0 0 8.4278 -4.7504 -7.4818 H 0 0 0 0 0 0 9.0349 -5.2889 -9.0431 H 0 0 0 0 0 0 7.5533 -4.3694 -8.9688 H 0 0 0 0 0 0 9.1043 -7.7054 -8.5745 H 0 0 0 0 0 0 8.6964 -7.3882 -6.8909 H 0 0 0 0 0 0 7.7498 -8.5381 -7.8303 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 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 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 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 28 1 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC03543019 > 24_S_25_22_29_28 > 10.9853 > 5.52464e-05 > 1 > 24_S_25_22_29_28 > 24_S_25_22_29_28 > ZINC03543019-963 $$$$ ZINC03543020 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 1.3941 2.5270 -6.2020 C 0 0 0 0 0 0 0.3559 2.7897 -5.1586 C 0 0 0 0 0 0 0.3969 2.5667 -3.8143 C 0 0 0 0 0 0 -0.8370 2.9891 -3.2443 C 0 0 0 0 0 0 -1.6087 3.4889 -4.2700 C 0 0 0 0 0 0 -0.8844 3.3398 -5.4552 N 0 0 0 0 0 0 -1.3340 3.6984 -6.8003 C 0 0 0 0 0 0 -0.7456 5.0152 -7.2925 C 0 0 0 0 0 0 -0.3380 5.1337 -8.6483 C 0 0 0 0 0 0 0.2083 6.3417 -9.1394 C 0 0 0 0 0 0 0.3313 7.4157 -8.2448 C 0 0 0 0 0 0 -0.0647 7.3091 -6.9282 C 0 0 0 0 0 0 -0.6098 6.1218 -6.4159 C 0 0 0 0 0 0 0.1622 8.4842 -6.2890 O 0 0 0 0 0 0 0.7225 9.3418 -7.2496 C 0 0 0 0 0 0 0.8197 8.6606 -8.4744 O 0 0 0 0 0 0 -2.9824 4.1025 -4.2619 C 0 0 0 0 0 0 -1.2638 2.9186 -1.8201 C 0 0 0 0 0 0 -2.3996 3.2078 -1.4353 O 0 0 0 0 0 0 -0.1984 2.4486 -0.8207 C 0 0 0 0 0 0 -0.7338 2.4250 0.5437 N 0 0 0 0 0 0 -0.7490 3.4791 1.3609 C 0 0 0 0 0 0 -0.2265 4.5755 1.1615 O 0 0 0 0 0 0 -1.5315 3.1172 2.6210 C 0 0 1 0 0 0 -1.8480 1.7428 2.2764 N 0 0 0 0 0 0 -1.4045 1.3927 1.0675 C 0 0 0 0 0 0 -1.5855 0.2972 0.5446 O 0 0 0 0 0 0 -0.6216 3.1846 3.8647 C 0 0 0 0 0 0 -2.8033 4.0004 2.7419 C 0 0 0 0 0 0 -3.7108 3.7844 3.9794 C 0 0 0 0 0 0 -4.7836 4.8832 4.0419 C 0 0 0 0 0 0 -4.3802 2.3999 4.0250 C 0 0 0 0 0 0 1.6438 3.4394 -6.7442 H 0 0 0 0 0 0 2.3122 2.1522 -5.7493 H 0 0 0 0 0 0 1.0505 1.7822 -6.9195 H 0 0 0 0 0 0 1.2365 2.1341 -3.2899 H 0 0 0 0 0 0 -1.0557 2.8914 -7.4781 H 0 0 0 0 0 0 -2.4211 3.7448 -6.8381 H 0 0 0 0 0 0 -0.4424 4.2945 -9.3205 H 0 0 0 0 0 0 0.5221 6.4405 -10.1679 H 0 0 0 0 0 0 -0.9043 6.0613 -5.3784 H 0 0 0 0 0 0 0.0885 10.2212 -7.3686 H 0 0 0 0 0 0 1.7156 9.6541 -6.9246 H 0 0 0 0 0 0 -3.1857 4.6191 -3.3249 H 0 0 0 0 0 0 -3.1037 4.8533 -5.0414 H 0 0 0 0 0 0 -3.7484 3.3388 -4.3955 H 0 0 0 0 0 0 0.1460 1.4546 -1.1085 H 0 0 0 0 0 0 0.6634 3.1145 -0.8807 H 0 0 0 0 0 0 -2.4185 1.1383 2.8439 H 0 0 0 0 0 0 0.3430 2.7060 3.6880 H 0 0 0 0 0 0 -0.4220 4.2200 4.1445 H 0 0 0 0 0 0 -1.0756 2.6903 4.7233 H 0 0 0 0 0 0 -2.4778 5.0430 2.7455 H 0 0 0 0 0 0 -3.4041 3.9009 1.8350 H 0 0 0 0 0 0 -3.1039 3.8924 4.8789 H 0 0 0 0 0 0 -5.4443 4.8447 3.1748 H 0 0 0 0 0 0 -5.4025 4.7836 4.9343 H 0 0 0 0 0 0 -4.3336 5.8763 4.0709 H 0 0 0 0 0 0 -5.1036 2.3411 4.8392 H 0 0 0 0 0 0 -4.9113 2.1822 3.0974 H 0 0 0 0 0 0 -3.6561 1.6057 4.1988 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 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 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 26 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 28 1 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 31 1 0 0 0 30 32 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 M END > ZINC03543020 > 24_R_25_22_29_28 > 10.993 > 7.43239e-05 > 1 > 24_R_25_22_29_28 > 24_R_25_22_29_28 > ZINC03543020-964 $$$$ ZINC03543031 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.5314 -0.5390 4.2909 C 0 0 0 0 0 0 2.0110 -0.0503 2.9200 C 0 0 0 0 0 0 1.5284 1.3742 2.6031 C 0 0 0 0 0 0 1.9927 1.8281 1.3009 N 0 0 0 0 0 0 1.3762 1.7641 0.1083 C 0 0 0 0 0 0 2.0652 2.2728 -0.9077 N 0 0 0 0 0 0 3.2422 2.7140 -0.3438 N 0 0 0 0 0 0 3.1519 2.4286 0.9618 C 0 0 0 0 0 0 4.4050 2.7838 2.1473 S 0 0 0 0 0 0 5.6376 3.5251 1.0264 C 0 0 0 0 0 0 6.9261 3.9521 1.7311 C 0 0 0 0 0 0 7.0974 3.7363 2.9320 O 0 0 0 0 0 0 7.9378 4.6213 0.8671 C 0 0 0 0 0 0 7.8944 4.8198 -0.5419 C 0 0 0 0 0 0 9.0384 5.4519 -0.9288 C 0 0 0 0 0 0 9.8121 5.6533 0.2069 N 0 0 0 0 0 0 9.1207 5.1648 1.3183 C 0 0 0 0 0 0 9.6901 5.2761 2.7067 C 0 0 0 0 0 0 11.1341 6.2801 0.2108 C 0 0 0 0 0 0 11.0710 7.7983 0.0965 C 0 0 0 0 0 0 10.0861 8.5438 0.8011 C 0 0 0 0 0 0 10.0291 9.9523 0.6969 C 0 0 0 0 0 0 10.9766 10.5864 -0.1209 C 0 0 0 0 0 0 11.9358 9.8700 -0.8051 C 0 0 0 0 0 0 12.0140 8.4713 -0.7189 C 0 0 0 0 0 0 12.7185 10.7207 -1.5157 O 0 0 0 0 0 0 12.2185 12.0079 -1.2572 C 0 0 0 0 0 0 11.1259 11.9099 -0.3801 O 0 0 0 0 0 0 9.4736 5.8884 -2.2914 C 0 0 0 0 0 0 0.1452 1.2067 0.0182 O 0 0 0 0 0 0 1.8868 -1.5506 4.4892 H 0 0 0 0 0 0 1.9008 0.1040 5.0905 H 0 0 0 0 0 0 0.4424 -0.5533 4.3470 H 0 0 0 0 0 0 1.6573 -0.7371 2.1495 H 0 0 0 0 0 0 3.1011 -0.0864 2.8892 H 0 0 0 0 0 0 1.8760 2.0756 3.3624 H 0 0 0 0 0 0 0.4387 1.4185 2.6193 H 0 0 0 0 0 0 5.8908 2.8063 0.2475 H 0 0 0 0 0 0 5.2004 4.3967 0.5396 H 0 0 0 0 0 0 7.1019 4.5231 -1.2143 H 0 0 0 0 0 0 10.3004 4.4052 2.9457 H 0 0 0 0 0 0 10.3003 6.1694 2.8319 H 0 0 0 0 0 0 8.9061 5.3501 3.4589 H 0 0 0 0 0 0 11.6854 6.0017 1.1074 H 0 0 0 0 0 0 11.7077 5.8692 -0.6202 H 0 0 0 0 0 0 9.3605 8.0342 1.4189 H 0 0 0 0 0 0 9.2809 10.5240 1.2254 H 0 0 0 0 0 0 12.7756 7.9346 -1.2647 H 0 0 0 0 0 0 12.9987 12.6192 -0.8021 H 0 0 0 0 0 0 11.8968 12.4701 -2.1912 H 0 0 0 0 0 0 9.6747 6.9598 -2.3140 H 0 0 0 0 0 0 10.3752 5.3619 -2.6037 H 0 0 0 0 0 0 8.6983 5.6841 -3.0299 H 0 0 0 0 0 0 -0.0950 1.2575 -0.8942 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 3 36 1 0 0 0 3 37 1 0 0 0 4 8 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 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 38 1 0 0 0 10 39 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 40 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 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 28 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03543031 > 19.1382 > 0.000157756 > 1 > ZINC03543031-965 $$$$ ZINC03543232 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.5354 13.4402 -0.2232 C 0 0 0 0 0 0 2.6055 12.3838 -0.3760 C 0 0 0 0 0 0 4.0012 12.5990 -0.6595 C 0 0 0 0 0 0 4.6047 11.3681 -0.7278 C 0 0 0 0 0 0 3.6313 10.4283 -0.4834 N 0 0 0 0 0 0 3.7535 9.4226 -0.4594 H 0 0 0 0 0 0 2.4140 11.0286 -0.2656 C 0 0 0 0 0 0 1.2390 10.1972 0.0187 C 0 0 0 0 0 0 0.1202 10.6557 0.2496 O 0 0 0 0 0 0 1.5245 8.8890 -0.0030 O 0 0 0 0 0 0 0.5028 7.9370 0.2586 C 0 0 0 0 0 0 1.0846 6.5151 0.1802 C 0 0 0 0 0 0 2.3089 6.3948 0.0645 O 0 0 0 0 0 0 0.2467 5.4402 0.2409 N 0 0 0 0 0 0 0.8011 4.1258 0.1768 C 0 0 0 0 0 0 1.5262 3.6079 1.2746 C 0 0 0 0 0 0 2.0555 2.3040 1.2233 C 0 0 0 0 0 0 1.8644 1.5102 0.0763 C 0 0 0 0 0 0 1.1469 2.0220 -1.0217 C 0 0 0 0 0 0 0.6165 3.3258 -0.9731 C 0 0 0 0 0 0 -1.2275 5.5737 0.3694 C 0 0 0 0 0 0 -1.9186 5.6755 -1.0045 C 0 0 0 0 0 0 -1.8586 4.4501 1.2182 C 0 0 0 0 0 0 6.0168 10.9631 -0.9985 C 0 0 0 0 0 0 4.7084 13.9240 -0.8518 C 0 0 1 0 0 0 5.7796 13.7587 -0.7297 H 0 0 0 0 0 0 4.4565 14.5136 -2.2421 C 0 0 0 0 0 0 4.3242 14.8648 0.1213 O 0 0 0 0 0 0 1.2980 13.5850 0.8304 H 0 0 0 0 0 0 1.8493 14.3970 -0.6374 H 0 0 0 0 0 0 0.6246 13.1410 -0.7418 H 0 0 0 0 0 0 -0.2996 8.0581 -0.4698 H 0 0 0 0 0 0 0.0944 8.1035 1.2569 H 0 0 0 0 0 0 1.6815 4.2107 2.1577 H 0 0 0 0 0 0 2.6116 1.9143 2.0636 H 0 0 0 0 0 0 2.2737 0.5110 0.0365 H 0 0 0 0 0 0 1.0077 1.4154 -1.9048 H 0 0 0 0 0 0 0.0819 3.7082 -1.8289 H 0 0 0 0 0 0 -1.4624 6.4842 0.9194 H 0 0 0 0 0 0 -1.8877 4.7295 -1.5439 H 0 0 0 0 0 0 -2.9705 5.9391 -0.8885 H 0 0 0 0 0 0 -1.4636 6.4331 -1.6424 H 0 0 0 0 0 0 -1.3800 4.3754 2.1954 H 0 0 0 0 0 0 -2.9187 4.6388 1.3898 H 0 0 0 0 0 0 -1.7800 3.4753 0.7349 H 0 0 0 0 0 0 6.6635 11.2373 -0.1647 H 0 0 0 0 0 0 6.1034 9.8868 -1.1505 H 0 0 0 0 0 0 6.3948 11.4560 -1.8945 H 0 0 0 0 0 0 3.3974 14.7086 -2.4081 H 0 0 0 0 0 0 4.9933 15.4532 -2.3729 H 0 0 0 0 0 0 4.7914 13.8272 -3.0198 H 0 0 0 0 0 0 4.2830 14.4015 0.9447 H 0 0 0 0 0 0 1 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 25 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 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 13 2 0 0 0 12 14 1 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 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 22 1 0 0 0 21 23 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03543232 > 25_R_28_3_27_26 > 28.3963 > 5.63513e-05 > 1 > 25_R_28_3_27_26 > 25_R_28_3_27_26 > ZINC03543232-966 $$$$ ZINC03543233 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 4.4733 3.6894 2.0241 C 0 0 0 0 0 0 3.3673 4.1061 1.0838 C 0 0 0 0 0 0 2.7193 3.2710 0.1082 C 0 0 0 0 0 0 1.7868 4.0431 -0.5422 C 0 0 0 0 0 0 1.8398 5.2967 0.0207 N 0 0 0 0 0 0 1.2656 6.0919 -0.2311 H 0 0 0 0 0 0 2.7911 5.3506 1.0117 C 0 0 0 0 0 0 2.9998 6.6031 1.7461 C 0 0 0 0 0 0 3.8138 6.7267 2.6617 O 0 0 0 0 0 0 2.2097 7.5912 1.3061 O 0 0 0 0 0 0 2.2746 8.8728 1.9158 C 0 0 0 0 0 0 1.2855 9.8296 1.2280 C 0 0 0 0 0 0 0.5098 9.3589 0.3897 O 0 0 0 0 0 0 1.2900 11.1535 1.5574 N 0 0 0 0 0 0 0.3581 12.0287 0.9209 C 0 0 0 0 0 0 0.8002 12.9806 -0.0251 C 0 0 0 0 0 0 -0.1207 13.8558 -0.6331 C 0 0 0 0 0 0 -1.4871 13.7853 -0.3007 C 0 0 0 0 0 0 -1.9345 12.8359 0.6379 C 0 0 0 0 0 0 -1.0158 11.9598 1.2472 C 0 0 0 0 0 0 2.2277 11.7330 2.5538 C 0 0 0 0 0 0 3.5533 12.1792 1.9063 C 0 0 0 0 0 0 1.6005 12.8843 3.3676 C 0 0 0 0 0 0 0.8284 3.7375 -1.6462 C 0 0 0 0 0 0 3.0312 1.8103 -0.1562 C 0 0 2 0 0 0 3.3805 1.3672 0.7770 H 0 0 0 0 0 0 4.1157 1.6646 -1.2275 C 0 0 0 0 0 0 1.9010 1.0694 -0.5685 O 0 0 0 0 0 0 5.1940 4.4966 2.1548 H 0 0 0 0 0 0 4.0595 3.4379 3.0006 H 0 0 0 0 0 0 5.0152 2.8249 1.6432 H 0 0 0 0 0 0 2.0161 8.7868 2.9725 H 0 0 0 0 0 0 3.2906 9.2610 1.8370 H 0 0 0 0 0 0 1.8414 13.0376 -0.3024 H 0 0 0 0 0 0 0.2208 14.5786 -1.3598 H 0 0 0 0 0 0 -2.1932 14.4547 -0.7705 H 0 0 0 0 0 0 -2.9837 12.7763 0.8880 H 0 0 0 0 0 0 -1.3696 11.2318 1.9629 H 0 0 0 0 0 0 2.4699 10.9809 3.3038 H 0 0 0 0 0 0 3.4206 13.0596 1.2785 H 0 0 0 0 0 0 4.2860 12.4429 2.6698 H 0 0 0 0 0 0 3.9964 11.3983 1.2885 H 0 0 0 0 0 0 0.6649 12.5749 3.8351 H 0 0 0 0 0 0 2.2697 13.2089 4.1649 H 0 0 0 0 0 0 1.3894 13.7581 2.7496 H 0 0 0 0 0 0 0.0014 3.1310 -1.2762 H 0 0 0 0 0 0 0.4149 4.6452 -2.0854 H 0 0 0 0 0 0 1.3220 3.1755 -2.4391 H 0 0 0 0 0 0 5.0242 2.1893 -0.9307 H 0 0 0 0 0 0 4.3772 0.6205 -1.3977 H 0 0 0 0 0 0 3.7874 2.0903 -2.1763 H 0 0 0 0 0 0 2.1329 0.1551 -0.5894 H 0 0 0 0 0 0 1 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 25 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 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 13 2 0 0 0 12 14 1 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 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 22 1 0 0 0 21 23 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03543233 > 25_S_28_3_27_26 > 30.5791 > 6.01333e-05 > 1 > 25_S_28_3_27_26 > 25_S_28_3_27_26 > ZINC03543233-967 $$$$ ZINC03544231 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.7970 -0.5236 2.1837 C 0 0 0 0 0 0 1.3512 0.8435 1.7184 C 0 0 0 0 0 0 0.1010 1.1788 1.0866 C 0 0 0 0 0 0 0.1197 2.5251 0.8195 C 0 0 0 0 0 0 1.3221 3.0096 1.2775 N 0 0 0 0 0 0 1.6441 3.9695 1.2360 H 0 0 0 0 0 0 2.0792 2.0028 1.8275 C 0 0 0 0 0 0 3.4019 2.3138 2.3816 C 0 0 0 0 0 0 4.1236 1.4791 2.9274 O 0 0 0 0 0 0 3.7295 3.6023 2.2215 O 0 0 0 0 0 0 4.9702 4.0821 2.7151 C 0 0 0 0 0 0 5.1024 5.5724 2.3924 C 0 0 0 0 0 0 4.1036 6.2322 2.1025 O 0 0 0 0 0 0 6.3539 6.0614 2.4423 N 0 0 0 0 0 0 6.8545 7.3720 2.1718 C 0 0 0 0 0 0 6.0036 8.5052 2.2308 C 0 0 0 0 0 0 6.4940 9.7958 1.9720 C 0 0 0 0 0 0 7.8485 9.9794 1.6586 C 0 0 0 0 0 0 8.7118 8.8710 1.6136 C 0 0 0 0 0 0 8.2431 7.5562 1.8729 C 0 0 0 0 0 0 9.2250 6.4135 1.8255 C 0 0 0 0 0 0 8.9536 5.2568 2.1631 O 0 0 0 0 0 0 10.4434 6.7714 1.3771 O 0 0 0 0 0 0 11.4657 5.7948 1.2773 C 0 0 0 0 0 0 -0.8803 3.4282 0.1748 C 0 0 0 0 0 0 -1.0466 0.2457 0.7627 C 0 0 1 0 0 0 -1.9393 0.8499 0.5959 H 0 0 0 0 0 0 -0.7737 -0.5870 -0.4928 C 0 0 0 0 0 0 -1.3309 -0.6206 1.8342 O 0 0 0 0 0 0 2.8392 -0.6984 1.9169 H 0 0 0 0 0 0 1.7032 -0.6010 3.2666 H 0 0 0 0 0 0 1.2050 -1.3177 1.7314 H 0 0 0 0 0 0 5.0288 3.9463 3.7965 H 0 0 0 0 0 0 5.7964 3.5327 2.2591 H 0 0 0 0 0 0 7.0759 5.3686 2.6039 H 0 0 0 0 0 0 4.9578 8.4148 2.4823 H 0 0 0 0 0 0 5.8270 10.6446 2.0173 H 0 0 0 0 0 0 8.2278 10.9717 1.4594 H 0 0 0 0 0 0 9.7500 9.0578 1.3801 H 0 0 0 0 0 0 11.6814 5.3565 2.2526 H 0 0 0 0 0 0 11.1751 4.9964 0.5932 H 0 0 0 0 0 0 12.3802 6.2513 0.8991 H 0 0 0 0 0 0 -1.7481 3.5660 0.8202 H 0 0 0 0 0 0 -0.4573 4.4114 -0.0334 H 0 0 0 0 0 0 -1.2261 3.0090 -0.7704 H 0 0 0 0 0 0 0.1055 -1.2189 -0.3701 H 0 0 0 0 0 0 -1.6196 -1.2335 -0.7262 H 0 0 0 0 0 0 -0.5990 0.0578 -1.3541 H 0 0 0 0 0 0 -1.2679 -0.1038 2.6238 H 0 0 0 0 0 0 1 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 26 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 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 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 2 0 0 0 21 23 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03544231 > 26_R_29_3_28_27 > -0.0722811 > 0.000153714 > 1 > 26_R_29_3_28_27 > 26_R_29_3_28_27 > ZINC03544231-968 $$$$ ZINC03544232 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 1.5991 2.9118 -2.6201 C 0 0 0 0 0 0 2.7424 1.9829 -2.9585 C 0 0 0 0 0 0 3.4302 1.1182 -2.0394 C 0 0 0 0 0 0 4.4172 0.4705 -2.7421 C 0 0 0 0 0 0 4.3232 0.8892 -4.0486 N 0 0 0 0 0 0 4.9221 0.5744 -4.8071 H 0 0 0 0 0 0 3.3059 1.8043 -4.1992 C 0 0 0 0 0 0 3.0163 2.3846 -5.5174 C 0 0 0 0 0 0 2.1318 3.2200 -5.7005 O 0 0 0 0 0 0 3.8037 1.9009 -6.4945 O 0 0 0 0 0 0 3.6240 2.3857 -7.8246 C 0 0 0 0 0 0 4.5575 1.6537 -8.7915 C 0 0 0 0 0 0 4.7027 2.0910 -9.9306 O 0 0 0 0 0 0 5.1692 0.5567 -8.3120 N 0 0 0 0 0 0 6.1184 -0.3189 -8.9177 C 0 0 0 0 0 0 6.1629 -0.4683 -10.3268 C 0 0 0 0 0 0 7.0830 -1.3375 -10.9355 C 0 0 0 0 0 0 7.9696 -2.0816 -10.1437 C 0 0 0 0 0 0 7.9282 -1.9593 -8.7438 C 0 0 0 0 0 0 7.0077 -1.0889 -8.1019 C 0 0 0 0 0 0 7.0097 -1.0130 -6.5962 C 0 0 0 0 0 0 6.1694 -0.3979 -5.9286 O 0 0 0 0 0 0 8.0295 -1.6893 -6.0337 O 0 0 0 0 0 0 8.1731 -1.7065 -4.6249 C 0 0 0 0 0 0 5.4654 -0.5134 -2.3381 C 0 0 0 0 0 0 3.1223 0.9597 -0.5646 C 0 0 2 0 0 0 2.1068 1.3107 -0.3804 H 0 0 0 0 0 0 4.0938 1.7579 0.3085 C 0 0 0 0 0 0 3.1636 -0.3908 -0.1676 O 0 0 0 0 0 0 1.6250 3.2088 -1.5724 H 0 0 0 0 0 0 1.6492 3.8248 -3.2132 H 0 0 0 0 0 0 0.6449 2.4249 -2.8210 H 0 0 0 0 0 0 2.5955 2.2333 -8.1569 H 0 0 0 0 0 0 3.8340 3.4560 -7.8699 H 0 0 0 0 0 0 5.0047 0.4068 -7.3244 H 0 0 0 0 0 0 5.4879 0.0749 -10.9712 H 0 0 0 0 0 0 7.1040 -1.4326 -12.0115 H 0 0 0 0 0 0 8.6784 -2.7514 -10.6096 H 0 0 0 0 0 0 8.6223 -2.5587 -8.1728 H 0 0 0 0 0 0 7.2989 -2.1549 -4.1513 H 0 0 0 0 0 0 9.0485 -2.2937 -4.3482 H 0 0 0 0 0 0 8.3043 -0.6960 -4.2359 H 0 0 0 0 0 0 5.5656 -0.5678 -1.2543 H 0 0 0 0 0 0 5.2213 -1.5112 -2.7021 H 0 0 0 0 0 0 6.4369 -0.2279 -2.7392 H 0 0 0 0 0 0 5.1210 1.4214 0.1699 H 0 0 0 0 0 0 4.0561 2.8184 0.0588 H 0 0 0 0 0 0 3.8475 1.6553 1.3653 H 0 0 0 0 0 0 2.6409 -0.8725 -0.7911 H 0 0 0 0 0 0 1 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 26 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 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 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 2 0 0 0 21 23 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 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC03544232 > 26_S_29_3_28_27 > -5.64045 > 0.000127795 > 1 > 26_S_29_3_28_27 > 26_S_29_3_28_27 > ZINC03544232-969 $$$$ ZINC03544235 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.8408 4.6186 -0.0486 C 0 0 0 0 0 0 1.3326 3.5147 -0.9885 C 0 0 0 0 0 0 0.3873 3.3341 -2.0292 O 0 0 0 0 0 0 0.6114 2.4070 -2.9824 C 0 0 0 0 0 0 1.6175 1.6905 -2.9914 O 0 0 0 0 0 0 -0.4806 2.3374 -4.0190 C 0 0 0 0 0 0 -1.6628 3.0973 -3.8177 C 0 0 0 0 0 0 -2.7230 3.0620 -4.7400 C 0 0 0 0 0 0 -2.6252 2.2571 -5.8842 C 0 0 0 0 0 0 -1.4656 1.4968 -6.1088 C 0 0 0 0 0 0 -0.3774 1.5333 -5.1998 C 0 0 0 0 0 0 0.7981 0.7537 -5.4274 N 0 0 0 0 0 0 1.2943 0.2237 -6.5591 C 0 0 0 0 0 0 0.7637 0.3150 -7.6669 O 0 0 0 0 0 0 2.6214 -0.5228 -6.4034 C 0 0 0 0 0 0 3.2414 -0.6497 -7.6733 O 0 0 0 0 0 0 4.4265 -1.2641 -7.7780 C 0 0 0 0 0 0 5.0510 -1.7298 -6.8249 O 0 0 0 0 0 0 4.9046 -1.3189 -9.1643 C 0 0 0 0 0 0 6.0516 -1.7977 -9.7482 C 0 0 0 0 0 0 5.9354 -1.5786 -11.1671 C 0 0 0 0 0 0 4.7308 -0.9609 -11.3937 C 0 0 0 0 0 0 4.1175 -0.8143 -10.1719 N 0 0 0 0 0 0 3.2104 -0.3987 -9.9951 H 0 0 0 0 0 0 4.0739 -0.4855 -12.6482 C 0 0 0 0 0 0 6.9359 -1.9499 -12.2412 C 0 0 1 0 0 0 6.4198 -1.9471 -13.2022 H 0 0 0 0 0 0 8.1032 -0.9614 -12.3060 C 0 0 0 0 0 0 7.4447 -3.2479 -12.0519 O 0 0 0 0 0 0 7.2113 -2.4354 -9.0186 C 0 0 0 0 0 0 1.5496 4.7804 0.7636 H 0 0 0 0 0 0 0.7215 5.5626 -0.5810 H 0 0 0 0 0 0 -0.1208 4.3578 0.3939 H 0 0 0 0 0 0 1.4612 2.5814 -0.4382 H 0 0 0 0 0 0 2.3020 3.7840 -1.4107 H 0 0 0 0 0 0 -1.7836 3.7210 -2.9438 H 0 0 0 0 0 0 -3.6144 3.6476 -4.5654 H 0 0 0 0 0 0 -3.4402 2.2184 -6.5924 H 0 0 0 0 0 0 -1.4419 0.8811 -6.9950 H 0 0 0 0 0 0 1.4020 0.6710 -4.6176 H 0 0 0 0 0 0 3.2722 0.0239 -5.7179 H 0 0 0 0 0 0 2.4269 -1.5070 -5.9737 H 0 0 0 0 0 0 3.7592 -1.3294 -13.2625 H 0 0 0 0 0 0 3.1934 0.1212 -12.4347 H 0 0 0 0 0 0 4.7609 0.1227 -13.2371 H 0 0 0 0 0 0 8.6592 -0.9372 -11.3692 H 0 0 0 0 0 0 8.7997 -1.2284 -13.1008 H 0 0 0 0 0 0 7.7440 0.0488 -12.5026 H 0 0 0 0 0 0 6.7145 -3.7891 -11.7903 H 0 0 0 0 0 0 6.9619 -3.4584 -8.7379 H 0 0 0 0 0 0 8.1112 -2.4585 -9.6311 H 0 0 0 0 0 0 7.4460 -1.8790 -8.1112 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 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 12 40 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 15 42 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 30 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03544235 > 26_R_29_21_28_27 > 0.944892 > 0.00010418 > 1 > 26_R_29_21_28_27 > 26_R_29_21_28_27 > ZINC03544235-970 $$$$ ZINC03544236 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 5.3141 16.5107 1.5291 C 0 0 0 0 0 0 4.9321 15.0356 1.6786 C 0 0 0 0 0 0 3.6612 14.8219 1.0884 O 0 0 0 0 0 0 3.1174 13.5879 1.1007 C 0 0 0 0 0 0 3.6820 12.6166 1.6139 O 0 0 0 0 0 0 1.7673 13.5216 0.4337 C 0 0 0 0 0 0 1.1524 14.7308 0.0150 C 0 0 0 0 0 0 -0.1124 14.7362 -0.5983 C 0 0 0 0 0 0 -0.7944 13.5277 -0.7999 C 0 0 0 0 0 0 -0.2080 12.3166 -0.3969 C 0 0 0 0 0 0 1.0754 12.2882 0.2065 C 0 0 0 0 0 0 1.6666 11.0554 0.6217 N 0 0 0 0 0 0 1.4206 9.7901 0.2389 C 0 0 0 0 0 0 0.5687 9.4618 -0.5876 O 0 0 0 0 0 0 2.3049 8.7283 0.8979 C 0 0 0 0 0 0 1.8069 7.4359 0.5898 O 0 0 0 0 0 0 2.4281 6.3509 1.0700 C 0 0 0 0 0 0 3.4264 6.3878 1.7899 O 0 0 0 0 0 0 1.7831 5.1035 0.6451 C 0 0 0 0 0 0 2.0434 3.7764 0.8837 C 0 0 0 0 0 0 1.0361 3.0076 0.2028 C 0 0 0 0 0 0 0.2115 3.8928 -0.4492 C 0 0 0 0 0 0 0.6750 5.1564 -0.1665 N 0 0 0 0 0 0 0.2773 6.0290 -0.4918 H 0 0 0 0 0 0 -0.9862 3.6914 -1.3185 C 0 0 0 0 0 0 0.9276 1.4947 0.1980 C 0 0 2 0 0 0 1.3309 1.1261 1.1417 H 0 0 0 0 0 0 1.7186 0.8902 -0.9657 C 0 0 0 0 0 0 -0.4060 1.0358 0.1107 O 0 0 0 0 0 0 3.1766 3.2271 1.7174 C 0 0 0 0 0 0 5.3629 16.7987 0.4787 H 0 0 0 0 0 0 4.5867 17.1563 2.0218 H 0 0 0 0 0 0 6.2897 16.7055 1.9746 H 0 0 0 0 0 0 4.9022 14.7596 2.7337 H 0 0 0 0 0 0 5.6772 14.4029 1.1939 H 0 0 0 0 0 0 1.6383 15.6845 0.1621 H 0 0 0 0 0 0 -0.5621 15.6690 -0.9075 H 0 0 0 0 0 0 -1.7709 13.5254 -1.2624 H 0 0 0 0 0 0 -0.7772 11.4140 -0.5591 H 0 0 0 0 0 0 2.4620 11.1663 1.2399 H 0 0 0 0 0 0 2.3126 8.8829 1.9787 H 0 0 0 0 0 0 3.3273 8.8396 0.5322 H 0 0 0 0 0 0 -1.8487 3.4015 -0.7181 H 0 0 0 0 0 0 -1.2429 4.5964 -1.8688 H 0 0 0 0 0 0 -0.8056 2.8975 -2.0433 H 0 0 0 0 0 0 1.3281 1.2343 -1.9240 H 0 0 0 0 0 0 2.7667 1.1863 -0.9146 H 0 0 0 0 0 0 1.6815 -0.1988 -0.9565 H 0 0 0 0 0 0 -0.4108 0.1016 0.2425 H 0 0 0 0 0 0 4.0850 3.8101 1.5655 H 0 0 0 0 0 0 2.9168 3.2669 2.7752 H 0 0 0 0 0 0 3.4021 2.1948 1.4535 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 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 12 40 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 15 42 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 30 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 29 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03544236 > 26_S_29_21_28_27 > 3.17727 > 0.00017803 > 1 > 26_S_29_21_28_27 > 26_S_29_21_28_27 > ZINC03544236-971 $$$$ ZINC03545726 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -5.3099 1.4081 4.5067 C 0 0 0 0 0 0 -5.6394 1.4350 3.0103 C 0 0 0 0 0 0 -5.5487 0.0431 2.3642 C 0 0 0 0 0 0 -5.8549 0.0830 0.9423 N 0 0 0 0 0 0 -7.0246 -0.1394 0.3181 C 0 0 0 0 0 0 -6.9828 -0.0317 -1.0052 N 0 0 0 0 0 0 -5.6734 0.2903 -1.2873 N 0 0 0 0 0 0 -5.0480 0.3485 -0.1056 C 0 0 0 0 0 0 -3.3369 0.7284 0.1034 S 0 0 0 0 0 0 -2.9456 1.2493 -1.6042 C 0 0 0 0 0 0 -1.5105 1.7345 -1.8056 C 0 0 0 0 0 0 -1.2350 2.4000 -2.7992 O 0 0 0 0 0 0 -0.6243 1.4018 -0.8556 N 0 0 0 0 0 0 0.7493 1.7468 -0.7826 C 0 0 0 0 0 0 1.7101 1.8634 -1.8298 C 0 0 0 0 0 0 2.8943 2.1732 -1.3278 N 0 0 0 0 0 0 2.7360 2.2279 0.0172 N 0 0 0 0 0 0 1.4211 1.9745 0.3838 C 0 0 0 0 0 0 0.9261 1.9978 1.7950 C 0 0 0 0 0 0 3.8513 2.5362 0.8325 C 0 0 0 0 0 0 4.7008 3.6078 0.4823 C 0 0 0 0 0 0 5.8127 3.9258 1.2869 C 0 0 0 0 0 0 6.0848 3.1685 2.4428 C 0 0 0 0 0 0 5.2484 2.0897 2.7902 C 0 0 0 0 0 0 4.1361 1.7721 1.9855 C 0 0 0 0 0 0 1.5882 1.6656 -3.3127 C 0 0 0 0 0 0 -8.1256 -0.4440 1.0452 O 0 0 0 0 0 0 -4.2966 1.0457 4.6828 H 0 0 0 0 0 0 -5.3844 2.4064 4.9391 H 0 0 0 0 0 0 -5.9978 0.7601 5.0510 H 0 0 0 0 0 0 -4.9590 2.1231 2.5065 H 0 0 0 0 0 0 -6.6439 1.8380 2.8711 H 0 0 0 0 0 0 -6.2402 -0.6462 2.8505 H 0 0 0 0 0 0 -4.5519 -0.3787 2.4954 H 0 0 0 0 0 0 -3.6221 2.0537 -1.8961 H 0 0 0 0 0 0 -3.1231 0.4186 -2.2879 H 0 0 0 0 0 0 -1.0273 0.9477 -0.0495 H 0 0 0 0 0 0 1.0852 1.0340 2.2773 H 0 0 0 0 0 0 1.4371 2.7638 2.3785 H 0 0 0 0 0 0 -0.1401 2.2207 1.8294 H 0 0 0 0 0 0 4.4941 4.1837 -0.4087 H 0 0 0 0 0 0 6.4576 4.7480 1.0125 H 0 0 0 0 0 0 6.9401 3.4103 3.0575 H 0 0 0 0 0 0 5.4647 1.5010 3.6698 H 0 0 0 0 0 0 3.5118 0.9317 2.2475 H 0 0 0 0 0 0 1.2328 2.5748 -3.7968 H 0 0 0 0 0 0 2.5472 1.4051 -3.7603 H 0 0 0 0 0 0 0.8881 0.8645 -3.5467 H 0 0 0 0 0 0 -8.8272 -0.5475 0.4204 H 0 0 0 0 0 0 1 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 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 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 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 18 2 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 17 18 1 0 0 0 17 20 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 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 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03545726 > -23.6787 > 7.5904e-05 > 1 > ZINC03545726-972 $$$$ ZINC03545906 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 2.0525 -4.2156 4.4340 C 0 0 0 0 0 0 1.8877 -2.6894 4.3971 C 0 0 0 0 0 0 0.9807 -2.2810 3.3804 O 0 0 0 0 0 0 1.3976 -2.1372 2.1102 C 0 0 0 0 0 0 2.5456 -2.3816 1.7364 O 0 0 0 0 0 0 0.3275 -1.6342 1.1941 C 0 0 0 0 0 0 0.5929 -1.3207 -0.1213 C 0 0 0 0 0 0 -0.5733 -0.8199 -0.6567 N 0 0 0 0 0 0 -0.6665 -0.4851 -1.6069 H 0 0 0 0 0 0 -1.5855 -0.8063 0.2747 C 0 0 0 0 0 0 -1.0653 -1.3457 1.4266 C 0 0 0 0 0 0 -1.9100 -1.4796 2.6420 C 0 0 0 0 0 0 -2.6105 -0.5569 3.0632 O 0 0 0 0 0 0 -1.9574 -2.8464 3.3189 C 0 0 0 0 0 0 -1.7205 -2.6793 4.7063 O 0 0 0 0 0 0 -1.5389 -3.7608 5.4668 C 0 0 0 0 0 0 -1.6308 -4.9182 5.0588 O 0 0 0 0 0 0 -1.1604 -3.4178 6.8419 C 0 0 0 0 0 0 -0.7897 -4.1702 7.9287 C 0 0 0 0 0 0 -0.5156 -3.2587 9.0096 C 0 0 0 0 0 0 -0.7419 -1.9867 8.5458 C 0 0 0 0 0 0 -1.1283 -2.0999 7.2312 N 0 0 0 0 0 0 -1.3750 -1.3408 6.6082 H 0 0 0 0 0 0 -0.6370 -0.6512 9.2069 C 0 0 0 0 0 0 -0.0607 -3.6034 10.4123 C 0 0 1 0 0 0 0.3257 -2.6961 10.8782 H 0 0 0 0 0 0 -1.2060 -4.1460 11.2715 C 0 0 0 0 0 0 0.9896 -4.5397 10.4029 O 0 0 0 0 0 0 -0.6912 -5.6780 7.9602 C 0 0 0 0 0 0 -2.9422 -0.2779 -0.0736 C 0 0 0 0 0 0 1.8277 -1.4053 -0.9651 C 0 0 0 0 0 0 1.0972 -4.7184 4.5782 H 0 0 0 0 0 0 2.4916 -4.5903 3.5091 H 0 0 0 0 0 0 2.7076 -4.5112 5.2533 H 0 0 0 0 0 0 2.8552 -2.2011 4.2688 H 0 0 0 0 0 0 1.4936 -2.3472 5.3543 H 0 0 0 0 0 0 -2.9411 -3.2892 3.1611 H 0 0 0 0 0 0 -1.2196 -3.5129 2.8707 H 0 0 0 0 0 0 0.4038 -0.4060 9.4194 H 0 0 0 0 0 0 -1.0472 0.1409 8.5798 H 0 0 0 0 0 0 -1.1840 -0.6438 10.1501 H 0 0 0 0 0 0 -1.6203 -5.0634 10.8544 H 0 0 0 0 0 0 -0.8674 -4.3637 12.2844 H 0 0 0 0 0 0 -2.0160 -3.4198 11.3397 H 0 0 0 0 0 0 1.5865 -4.2739 9.7199 H 0 0 0 0 0 0 0.1687 -6.0108 7.3794 H 0 0 0 0 0 0 -0.5857 -6.0596 8.9744 H 0 0 0 0 0 0 -1.5875 -6.1265 7.5314 H 0 0 0 0 0 0 -3.7132 -1.0214 0.1295 H 0 0 0 0 0 0 -3.1718 0.6096 0.5173 H 0 0 0 0 0 0 -3.0114 -0.0046 -1.1266 H 0 0 0 0 0 0 2.1953 -2.4309 -1.0109 H 0 0 0 0 0 0 1.6442 -1.0724 -1.9867 H 0 0 0 0 0 0 2.6226 -0.7846 -0.5504 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 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 30 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 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 29 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 24 1 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 25 26 1 0 0 0 25 27 1 0 0 0 25 28 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 29 46 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03545906 > 25_R_28_20_27_26 > 7.09223 > 5.29249e-05 > 1 > 25_R_28_20_27_26 > 25_R_28_20_27_26 > ZINC03545906-973 $$$$ ZINC03545907 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 10.4369 0.1702 -4.6556 C 0 0 0 0 0 0 9.4029 -0.8179 -5.2099 C 0 0 0 0 0 0 8.6112 -0.2040 -6.2150 O 0 0 0 0 0 0 8.9768 -0.2673 -7.5073 C 0 0 0 0 0 0 10.0235 -0.7821 -7.9060 O 0 0 0 0 0 0 8.0049 0.4080 -8.4162 C 0 0 0 0 0 0 8.3704 0.8682 -9.6600 C 0 0 0 0 0 0 7.2503 1.4501 -10.2109 N 0 0 0 0 0 0 7.2257 1.8664 -11.1329 H 0 0 0 0 0 0 6.1684 1.3653 -9.3623 C 0 0 0 0 0 0 6.6152 0.7252 -8.2273 C 0 0 0 0 0 0 5.7219 0.3829 -7.0884 C 0 0 0 0 0 0 5.7656 -0.7139 -6.5269 O 0 0 0 0 0 0 4.7537 1.4651 -6.6089 C 0 0 0 0 0 0 4.3057 1.1638 -5.2975 O 0 0 0 0 0 0 3.4434 1.9904 -4.6999 C 0 0 0 0 0 0 3.0036 3.0186 -5.2145 O 0 0 0 0 0 0 3.0748 1.5368 -3.3536 C 0 0 0 0 0 0 2.2799 2.0618 -2.3642 C 0 0 0 0 0 0 2.2901 1.1358 -1.2644 C 0 0 0 0 0 0 3.1125 0.0902 -1.6094 C 0 0 0 0 0 0 3.5728 0.3460 -2.8796 N 0 0 0 0 0 0 4.1958 -0.2405 -3.4215 H 0 0 0 0 0 0 3.5288 -1.1460 -0.8796 C 0 0 0 0 0 0 1.5334 1.2940 0.0380 C 0 0 2 0 0 0 0.6841 1.9559 -0.1339 H 0 0 0 0 0 0 2.4172 1.8847 1.1392 C 0 0 0 0 0 0 1.0128 0.0667 0.4917 O 0 0 0 0 0 0 1.5266 3.3700 -2.4200 C 0 0 0 0 0 0 4.8384 1.9001 -9.7961 C 0 0 0 0 0 0 9.6618 0.8393 -10.4171 C 0 0 0 0 0 0 9.9519 1.0578 -4.2491 H 0 0 0 0 0 0 11.0203 -0.2884 -3.8574 H 0 0 0 0 0 0 11.1312 0.4905 -5.4329 H 0 0 0 0 0 0 8.7381 -1.1378 -4.4075 H 0 0 0 0 0 0 9.8898 -1.7193 -5.5856 H 0 0 0 0 0 0 3.8986 1.5102 -7.2827 H 0 0 0 0 0 0 5.2543 2.4341 -6.6259 H 0 0 0 0 0 0 2.7933 -1.9392 -1.0127 H 0 0 0 0 0 0 4.4925 -1.5132 -1.2326 H 0 0 0 0 0 0 3.6201 -0.9540 0.1897 H 0 0 0 0 0 0 3.2687 1.2386 1.3526 H 0 0 0 0 0 0 2.8065 2.8588 0.8430 H 0 0 0 0 0 0 1.8568 2.0166 2.0648 H 0 0 0 0 0 0 0.5859 -0.3367 -0.2492 H 0 0 0 0 0 0 2.0750 4.1118 -3.0004 H 0 0 0 0 0 0 0.5514 3.2239 -2.8842 H 0 0 0 0 0 0 1.3790 3.7829 -1.4227 H 0 0 0 0 0 0 4.5866 2.8117 -9.2533 H 0 0 0 0 0 0 4.8329 2.1394 -10.8600 H 0 0 0 0 0 0 4.0478 1.1685 -9.6263 H 0 0 0 0 0 0 10.4670 1.2764 -9.8258 H 0 0 0 0 0 0 9.9445 -0.1865 -10.6561 H 0 0 0 0 0 0 9.5960 1.3950 -11.3525 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 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 30 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 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 29 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 24 1 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 25 26 1 0 0 0 25 27 1 0 0 0 25 28 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 29 46 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 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03545907 > 25_S_28_20_27_26 > 8.81972 > 7.24557e-05 > 1 > 25_S_28_20_27_26 > 25_S_28_20_27_26 > ZINC03545907-974 $$$$ ZINC03546156 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.6544 2.3028 11.5873 C 0 0 0 0 0 0 -4.8832 3.0178 10.5242 C 0 0 0 0 0 0 -4.4383 2.5560 9.3213 C 0 0 0 0 0 0 -3.7475 3.6088 8.6582 C 0 0 0 0 0 0 -3.7974 4.7110 9.4809 C 0 0 0 0 0 0 -4.4877 4.3457 10.6389 N 0 0 0 0 0 0 -4.7574 5.1969 11.7961 C 0 0 0 0 0 0 -6.0999 5.9446 11.6841 C 0 0 1 0 0 0 -6.9045 5.2382 11.4713 H 0 0 0 0 0 0 -6.4574 6.7708 12.9182 C 0 0 0 0 0 0 -7.3943 7.8429 12.3770 C 0 0 0 0 0 0 -7.2269 7.7572 10.8576 C 0 0 0 0 0 0 -6.0860 6.9346 10.6673 O 0 0 0 0 0 0 -3.2484 6.0967 9.2768 C 0 0 0 0 0 0 -3.0736 3.5837 7.3315 C 0 0 0 0 0 0 -2.4264 4.5317 6.8778 O 0 0 0 0 0 0 -3.2195 2.2863 6.5345 C 0 0 0 0 0 0 -2.5452 2.3996 5.2913 O 0 0 0 0 0 0 -2.5605 1.3649 4.4465 C 0 0 0 0 0 0 -3.1308 0.2975 4.6715 O 0 0 0 0 0 0 -1.8191 1.6418 3.2105 C 0 0 0 0 0 0 -1.5544 0.9006 2.0852 C 0 0 0 0 0 0 -0.7778 1.7278 1.1980 C 0 0 0 0 0 0 -0.5833 2.9351 1.8215 C 0 0 0 0 0 0 -1.2226 2.8682 3.0369 N 0 0 0 0 0 0 -1.2680 3.5995 3.7363 H 0 0 0 0 0 0 0.1453 4.1691 1.4001 C 0 0 0 0 0 0 -0.2556 1.3671 -0.1768 C 0 0 1 0 0 0 0.0044 2.2909 -0.6951 H 0 0 0 0 0 0 0.9878 0.4767 -0.1041 C 0 0 0 0 0 0 -1.2362 0.7226 -0.9530 O 0 0 0 0 0 0 -2.0056 -0.5211 1.8409 C 0 0 0 0 0 0 -6.5635 2.8442 11.8482 H 0 0 0 0 0 0 -5.9496 1.3093 11.2493 H 0 0 0 0 0 0 -5.0545 2.1795 12.4890 H 0 0 0 0 0 0 -4.5934 1.5502 8.9580 H 0 0 0 0 0 0 -4.7590 4.5755 12.6908 H 0 0 0 0 0 0 -3.9322 5.8933 11.9380 H 0 0 0 0 0 0 -6.9091 6.1694 13.7074 H 0 0 0 0 0 0 -5.5621 7.2429 13.3252 H 0 0 0 0 0 0 -7.1147 8.8273 12.7538 H 0 0 0 0 0 0 -8.4307 7.6569 12.6606 H 0 0 0 0 0 0 -7.0912 8.7341 10.3925 H 0 0 0 0 0 0 -8.0947 7.2798 10.3997 H 0 0 0 0 0 0 -3.4873 6.4618 8.2781 H 0 0 0 0 0 0 -3.6531 6.8297 9.9706 H 0 0 0 0 0 0 -2.1635 6.0990 9.3803 H 0 0 0 0 0 0 -4.2786 2.0835 6.3707 H 0 0 0 0 0 0 -2.8025 1.4610 7.1130 H 0 0 0 0 0 0 -0.3822 4.6704 0.5883 H 0 0 0 0 0 0 0.2451 4.8770 2.2234 H 0 0 0 0 0 0 1.1484 3.9245 1.0499 H 0 0 0 0 0 0 1.3655 0.2483 -1.1007 H 0 0 0 0 0 0 1.7858 0.9712 0.4497 H 0 0 0 0 0 0 0.7751 -0.4675 0.3965 H 0 0 0 0 0 0 -2.0496 1.1784 -0.7950 H 0 0 0 0 0 0 -1.8555 -1.1291 2.7331 H 0 0 0 0 0 0 -3.0652 -0.5409 1.5874 H 0 0 0 0 0 0 -1.4511 -0.9885 1.0287 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 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 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 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 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 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 32 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC03546156 > 8_R_13_7_10_9 > 28_R_31_23_30_29 > 21.3836 > 0.000116251 > 1 > 8_R_13_7_10_9 > 28_R_31_23_30_29 > 8_R_13_7_10_9 > 28_R_31_23_30_29 > ZINC03546156-975 $$$$ ZINC03546157 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -1.1277 1.4206 -0.0644 C 0 0 0 0 0 0 -0.8911 2.7278 0.6223 C 0 0 0 0 0 0 -1.3874 3.1846 1.8070 C 0 0 0 0 0 0 -0.8762 4.4922 2.0396 C 0 0 0 0 0 0 -0.0737 4.8127 0.9683 C 0 0 0 0 0 0 -0.0725 3.7206 0.0973 N 0 0 0 0 0 0 0.6694 3.6234 -1.1579 C 0 0 0 0 0 0 -0.0768 4.2720 -2.3389 C 0 0 1 0 0 0 -0.3855 5.2867 -2.0805 H 0 0 0 0 0 0 0.7192 4.2949 -3.6424 C 0 0 0 0 0 0 -0.3550 4.3521 -4.7207 C 0 0 0 0 0 0 -1.6512 4.0148 -3.9790 C 0 0 0 0 0 0 -1.2262 3.5290 -2.7148 O 0 0 0 0 0 0 0.7082 6.0658 0.6834 C 0 0 0 0 0 0 -1.1215 5.3894 3.2010 C 0 0 0 0 0 0 -0.5824 6.4919 3.3338 O 0 0 0 0 0 0 -2.0981 4.8652 4.2554 C 0 0 0 0 0 0 -2.2432 5.8149 5.2995 O 0 0 0 0 0 0 -3.0621 5.5404 6.3189 C 0 0 0 0 0 0 -3.7159 4.5024 6.4196 O 0 0 0 0 0 0 -3.0992 6.6200 7.3124 C 0 0 0 0 0 0 -3.7671 6.7828 8.5012 C 0 0 0 0 0 0 -3.4043 8.0745 9.0251 C 0 0 0 0 0 0 -2.5165 8.6434 8.1465 C 0 0 0 0 0 0 -2.3450 7.7521 7.1136 N 0 0 0 0 0 0 -1.7514 7.8751 6.3022 H 0 0 0 0 0 0 -1.7978 9.9527 8.1630 C 0 0 0 0 0 0 -3.8926 8.7196 10.3051 C 0 0 2 0 0 0 -3.6862 9.7890 10.2472 H 0 0 0 0 0 0 -3.1909 8.1490 11.5405 C 0 0 0 0 0 0 -5.2836 8.5775 10.4614 O 0 0 0 0 0 0 -4.7076 5.7789 9.1275 C 0 0 0 0 0 0 -0.2095 0.8367 -0.1228 H 0 0 0 0 0 0 -1.8642 0.8262 0.4762 H 0 0 0 0 0 0 -1.5060 1.5695 -1.0755 H 0 0 0 0 0 0 -2.0550 2.6234 2.4449 H 0 0 0 0 0 0 0.8785 2.5771 -1.3771 H 0 0 0 0 0 0 1.6457 4.0872 -1.0212 H 0 0 0 0 0 0 1.4167 5.1315 -3.6913 H 0 0 0 0 0 0 1.2918 3.3725 -3.7485 H 0 0 0 0 0 0 -0.1486 3.6299 -5.5114 H 0 0 0 0 0 0 -0.4194 5.3403 -5.1773 H 0 0 0 0 0 0 -2.2567 3.2749 -4.5033 H 0 0 0 0 0 0 -2.2577 4.9103 -3.8346 H 0 0 0 0 0 0 0.0975 6.9505 0.8641 H 0 0 0 0 0 0 1.5806 6.1282 1.3341 H 0 0 0 0 0 0 1.0518 6.1362 -0.3461 H 0 0 0 0 0 0 -3.0633 4.6723 3.7855 H 0 0 0 0 0 0 -1.7223 3.9226 4.6555 H 0 0 0 0 0 0 -2.4928 10.7764 7.9982 H 0 0 0 0 0 0 -1.3081 10.1121 9.1240 H 0 0 0 0 0 0 -1.0316 9.9998 7.3886 H 0 0 0 0 0 0 -2.1123 8.2899 11.4724 H 0 0 0 0 0 0 -3.5349 8.6421 12.4497 H 0 0 0 0 0 0 -3.3778 7.0810 11.6492 H 0 0 0 0 0 0 -5.6684 8.7233 9.6100 H 0 0 0 0 0 0 -4.2899 4.7739 9.0678 H 0 0 0 0 0 0 -4.8906 5.9957 10.1787 H 0 0 0 0 0 0 -5.6643 5.7835 8.6057 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 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 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 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 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 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 32 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC03546157 > 8_R_13_7_10_9 > 28_S_31_23_30_29 > 21.0464 > 6.11892e-05 > 1 > 8_R_13_7_10_9 > 28_S_31_23_30_29 > 8_R_13_7_10_9 > 28_S_31_23_30_29 > ZINC03546157-976 $$$$ ZINC03546158 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.5071 -9.6667 -0.0660 C 0 0 0 0 0 0 1.5533 -8.5153 -0.0943 C 0 0 0 0 0 0 1.8139 -7.1772 -0.0892 C 0 0 0 0 0 0 0.5775 -6.4738 -0.1295 C 0 0 0 0 0 0 -0.4267 -7.4148 -0.1469 C 0 0 0 0 0 0 0.1731 -8.6763 -0.1373 N 0 0 0 0 0 0 -0.5133 -9.9662 -0.1728 C 0 0 0 0 0 0 -0.8180 -10.5164 1.2338 C 0 0 2 0 0 0 0.0930 -10.5300 1.8351 H 0 0 0 0 0 0 -1.4527 -11.9058 1.2348 C 0 0 0 0 0 0 -2.2045 -11.9592 2.5583 C 0 0 0 0 0 0 -2.2263 -10.5055 3.0380 C 0 0 0 0 0 0 -1.7987 -9.7498 1.9152 O 0 0 0 0 0 0 -1.9203 -7.2361 -0.1722 C 0 0 0 0 0 0 0.3479 -5.0036 -0.1560 C 0 0 0 0 0 0 -0.7679 -4.4901 -0.2759 O 0 0 0 0 0 0 1.5984 -4.1316 -0.0299 C 0 0 0 0 0 0 1.2408 -2.7589 -0.0576 O 0 0 0 0 0 0 2.1996 -1.8346 0.0476 C 0 0 0 0 0 0 3.3968 -2.0924 0.1715 O 0 0 0 0 0 0 1.6668 -0.4676 0.0014 C 0 0 0 0 0 0 2.2481 0.7757 0.0550 C 0 0 0 0 0 0 1.1931 1.7498 -0.0174 C 0 0 0 0 0 0 0.0062 1.0682 -0.1422 C 0 0 0 0 0 0 0.3112 -0.2724 -0.1218 N 0 0 0 0 0 0 -0.3471 -1.0390 -0.1913 H 0 0 0 0 0 0 -1.4090 1.5282 -0.2817 C 0 0 0 0 0 0 1.3668 3.2536 0.0295 C 0 0 1 0 0 0 2.3072 3.4773 0.5339 H 0 0 0 0 0 0 1.3896 3.8661 -1.3731 C 0 0 0 0 0 0 0.3443 3.8740 0.7729 O 0 0 0 0 0 0 3.7251 1.0691 0.1746 C 0 0 0 0 0 0 2.2793 -10.3489 0.7526 H 0 0 0 0 0 0 2.4728 -10.2253 -1.0014 H 0 0 0 0 0 0 3.5307 -9.3180 0.0724 H 0 0 0 0 0 0 2.8054 -6.7482 -0.0642 H 0 0 0 0 0 0 -1.4234 -9.8798 -0.7648 H 0 0 0 0 0 0 0.1099 -10.6758 -0.7156 H 0 0 0 0 0 0 -2.1618 -11.9943 0.4107 H 0 0 0 0 0 0 -0.7154 -12.7024 1.1314 H 0 0 0 0 0 0 -1.7007 -12.5965 3.2858 H 0 0 0 0 0 0 -3.2138 -12.3466 2.4149 H 0 0 0 0 0 0 -1.5226 -10.3590 3.8589 H 0 0 0 0 0 0 -3.2133 -10.1873 3.3752 H 0 0 0 0 0 0 -2.2506 -6.9028 -1.1558 H 0 0 0 0 0 0 -2.4692 -8.1410 0.0772 H 0 0 0 0 0 0 -2.2302 -6.4849 0.5541 H 0 0 0 0 0 0 2.2782 -4.3582 -0.8521 H 0 0 0 0 0 0 2.1074 -4.3689 0.9052 H 0 0 0 0 0 0 -1.8523 1.7161 0.6961 H 0 0 0 0 0 0 -1.4622 2.4547 -0.8539 H 0 0 0 0 0 0 -2.0210 0.7872 -0.7959 H 0 0 0 0 0 0 0.4552 3.6788 -1.9020 H 0 0 0 0 0 0 1.5390 4.9449 -1.3287 H 0 0 0 0 0 0 2.1981 3.4413 -1.9683 H 0 0 0 0 0 0 0.2602 3.3845 1.5774 H 0 0 0 0 0 0 4.3155 0.3204 -0.3534 H 0 0 0 0 0 0 3.9711 2.0390 -0.2563 H 0 0 0 0 0 0 4.0261 1.0667 1.2221 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 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 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 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 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 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 32 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC03546158 > 8_S_13_7_10_9 > 28_R_31_23_30_29 > 20.8209 > 7.63885e-05 > 1 > 8_S_13_7_10_9 > 28_R_31_23_30_29 > 8_S_13_7_10_9 > 28_R_31_23_30_29 > ZINC03546158-977 $$$$ ZINC03546159 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.9203 -0.2090 -5.0858 C 0 0 0 0 0 0 0.9535 0.4850 -4.1803 C 0 0 0 0 0 0 0.9106 0.5093 -2.8180 C 0 0 0 0 0 0 -0.1933 1.3109 -2.4128 C 0 0 0 0 0 0 -0.8161 1.7555 -3.5568 C 0 0 0 0 0 0 -0.1032 1.2570 -4.6496 N 0 0 0 0 0 0 -0.3950 1.4973 -6.0615 C 0 0 0 0 0 0 -1.3295 0.4313 -6.6653 C 0 0 2 0 0 0 -0.9322 -0.5668 -6.4716 H 0 0 0 0 0 0 -1.5814 0.6002 -8.1624 C 0 0 0 0 0 0 -2.9218 -0.0883 -8.3837 C 0 0 0 0 0 0 -3.4812 -0.2860 -6.9723 C 0 0 0 0 0 0 -2.6459 0.5044 -6.1404 O 0 0 0 0 0 0 -2.0374 2.6184 -3.7210 C 0 0 0 0 0 0 -0.6376 1.6470 -1.0328 C 0 0 0 0 0 0 -1.5618 2.4266 -0.7853 O 0 0 0 0 0 0 0.1335 0.9667 0.0997 C 0 0 0 0 0 0 -0.4036 1.3513 1.3554 O 0 0 0 0 0 0 0.1520 0.8763 2.4735 C 0 0 0 0 0 0 1.1184 0.1141 2.4947 O 0 0 0 0 0 0 -0.5176 1.3678 3.6838 C 0 0 0 0 0 0 -0.3231 1.1504 5.0260 C 0 0 0 0 0 0 -1.2945 1.9369 5.7367 C 0 0 0 0 0 0 -2.0676 2.5848 4.8032 C 0 0 0 0 0 0 -1.5787 2.2345 3.5667 N 0 0 0 0 0 0 -1.9312 2.5488 2.6707 H 0 0 0 0 0 0 -3.2335 3.5114 4.9298 C 0 0 0 0 0 0 -1.4379 2.0251 7.2418 C 0 0 2 0 0 0 -0.4812 1.7654 7.6958 H 0 0 0 0 0 0 -2.5181 1.0753 7.7654 C 0 0 0 0 0 0 -1.7497 3.3329 7.6605 O 0 0 0 0 0 0 0.7233 0.2543 5.6455 C 0 0 0 0 0 0 1.4031 -0.8481 -5.8011 H 0 0 0 0 0 0 2.5237 0.5112 -5.6386 H 0 0 0 0 0 0 2.6013 -0.8399 -4.5143 H 0 0 0 0 0 0 1.6146 -0.0001 -2.1756 H 0 0 0 0 0 0 -0.8107 2.4965 -6.1839 H 0 0 0 0 0 0 0.5448 1.5134 -6.6120 H 0 0 0 0 0 0 -1.6718 1.6587 -8.4101 H 0 0 0 0 0 0 -0.7808 0.1793 -8.7712 H 0 0 0 0 0 0 -2.8068 -1.0476 -8.8894 H 0 0 0 0 0 0 -3.5812 0.5337 -8.9900 H 0 0 0 0 0 0 -3.4044 -1.3315 -6.6693 H 0 0 0 0 0 0 -4.5250 0.0173 -6.8859 H 0 0 0 0 0 0 -1.8112 3.6553 -3.4733 H 0 0 0 0 0 0 -2.4516 2.5961 -4.7261 H 0 0 0 0 0 0 -2.8357 2.2854 -3.0578 H 0 0 0 0 0 0 0.0684 -0.1153 -0.0208 H 0 0 0 0 0 0 1.1846 1.2514 0.0379 H 0 0 0 0 0 0 -2.8972 4.5388 5.0686 H 0 0 0 0 0 0 -3.8683 3.4780 4.0443 H 0 0 0 0 0 0 -3.8505 3.2451 5.7883 H 0 0 0 0 0 0 -2.2896 0.0436 7.4980 H 0 0 0 0 0 0 -2.5963 1.1293 8.8512 H 0 0 0 0 0 0 -3.4948 1.3175 7.3468 H 0 0 0 0 0 0 -1.1521 3.9105 7.2097 H 0 0 0 0 0 0 1.6600 0.7978 5.7685 H 0 0 0 0 0 0 0.4026 -0.1120 6.6201 H 0 0 0 0 0 0 0.9122 -0.6166 5.0179 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 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 36 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 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 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 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 14 47 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 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 32 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 32 59 1 0 0 0 M END > ZINC03546159 > 8_S_13_7_10_9 > 28_S_31_23_30_29 > 20.8229 > 8.15121e-05 > 1 > 8_S_13_7_10_9 > 28_S_31_23_30_29 > 8_S_13_7_10_9 > 28_S_31_23_30_29 > ZINC03546159-978 $$$$ ZINC03546162 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.7268 -2.6481 -0.0340 C 0 0 0 0 0 0 -2.2558 -2.3816 0.0028 C 0 0 0 0 0 0 -1.5880 -1.1952 0.0763 C 0 0 0 0 0 0 -0.1890 -1.4596 0.0689 C 0 0 0 0 0 0 -0.0338 -2.8244 -0.0276 C 0 0 0 0 0 0 -1.3073 -3.3956 -0.0364 N 0 0 0 0 0 0 -1.6082 -4.8248 -0.0975 C 0 0 0 0 0 0 -1.6780 -5.3500 -1.4970 C 0 0 0 0 0 0 -1.5093 -4.7874 -2.7331 C 0 0 0 0 0 0 -1.7094 -5.8281 -3.6817 C 0 0 0 0 0 0 -1.9860 -6.9507 -2.9545 C 0 0 0 0 0 0 -1.9707 -6.6755 -1.6214 O 0 0 0 0 0 0 1.2057 -3.6725 -0.1112 C 0 0 0 0 0 0 0.9360 -0.4883 0.1510 C 0 0 0 0 0 0 2.1214 -0.8248 0.2149 O 0 0 0 0 0 0 0.5426 0.9900 0.1617 C 0 0 0 0 0 0 1.7040 1.8030 0.2175 O 0 0 0 0 0 0 1.5663 3.1318 0.2440 C 0 0 0 0 0 0 0.4819 3.7139 0.2244 O 0 0 0 0 0 0 2.8575 3.8269 0.3015 C 0 0 0 0 0 0 3.2119 5.1534 0.3288 C 0 0 0 0 0 0 4.6492 5.2134 0.3983 C 0 0 0 0 0 0 5.1183 3.9235 0.3936 C 0 0 0 0 0 0 4.0214 3.0962 0.3383 N 0 0 0 0 0 0 4.0296 2.0836 0.3228 H 0 0 0 0 0 0 6.5035 3.3662 0.4380 C 0 0 0 0 0 0 5.5173 6.4522 0.4664 C 0 0 1 0 0 0 6.5043 6.1569 0.8246 H 0 0 0 0 0 0 5.6705 7.1228 -0.9014 C 0 0 0 0 0 0 5.0117 7.3919 1.3834 O 0 0 0 0 0 0 2.2538 6.3219 0.2928 C 0 0 0 0 0 0 -3.9888 -3.2891 -0.8765 H 0 0 0 0 0 0 -4.0596 -3.1327 0.8839 H 0 0 0 0 0 0 -4.2873 -1.7192 -0.1405 H 0 0 0 0 0 0 -2.0670 -0.2279 0.1320 H 0 0 0 0 0 0 -0.8587 -5.3730 0.4726 H 0 0 0 0 0 0 -2.5515 -5.0152 0.4131 H 0 0 0 0 0 0 -1.2698 -3.7501 -2.9213 H 0 0 0 0 0 0 -1.6572 -5.7636 -4.7589 H 0 0 0 0 0 0 -2.2065 -7.9769 -3.2122 H 0 0 0 0 0 0 1.6070 -3.8696 0.8828 H 0 0 0 0 0 0 1.0254 -4.6273 -0.6031 H 0 0 0 0 0 0 1.9838 -3.1797 -0.6934 H 0 0 0 0 0 0 -0.0306 1.2157 -0.7384 H 0 0 0 0 0 0 -0.0938 1.1851 1.0257 H 0 0 0 0 0 0 6.9539 3.5295 1.4173 H 0 0 0 0 0 0 6.5114 2.2941 0.2394 H 0 0 0 0 0 0 7.1368 3.8463 -0.3085 H 0 0 0 0 0 0 4.7089 7.4481 -1.2975 H 0 0 0 0 0 0 6.3187 7.9969 -0.8393 H 0 0 0 0 0 0 6.1084 6.4335 -1.6233 H 0 0 0 0 0 0 4.7235 6.9042 2.1406 H 0 0 0 0 0 0 1.7758 6.4462 1.2642 H 0 0 0 0 0 0 2.7590 7.2525 0.0391 H 0 0 0 0 0 0 1.4762 6.1569 -0.4529 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 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 8 1 0 0 0 7 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 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 13 41 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 16 45 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 31 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 46 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 27 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03546162 > 27_R_30_22_29_28 > 9.53038 > 8.31313e-05 > 1 > 27_R_30_22_29_28 > 27_R_30_22_29_28 > ZINC03546162-979 $$$$ ZINC03546163 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.4736 13.9016 3.1410 C 0 0 0 0 0 0 2.6315 13.0009 2.2949 C 0 0 0 0 0 0 2.6328 11.6406 2.2035 C 0 0 0 0 0 0 1.6552 11.2482 1.2456 C 0 0 0 0 0 0 1.0826 12.3999 0.7542 C 0 0 0 0 0 0 1.6613 13.4793 1.4235 N 0 0 0 0 0 0 1.3252 14.8893 1.2337 C 0 0 0 0 0 0 2.1023 15.5336 0.1290 C 0 0 0 0 0 0 3.0354 15.0832 -0.7651 C 0 0 0 0 0 0 3.3969 16.1995 -1.5690 C 0 0 0 0 0 0 2.6575 17.2505 -1.1062 C 0 0 0 0 0 0 1.8637 16.8607 -0.0712 O 0 0 0 0 0 0 0.0251 12.6047 -0.2960 C 0 0 0 0 0 0 1.2783 9.8726 0.8189 C 0 0 0 0 0 0 0.3604 9.6336 0.0301 O 0 0 0 0 0 0 2.1018 8.7359 1.4274 C 0 0 0 0 0 0 1.6524 7.4856 0.9301 O 0 0 0 0 0 0 2.2595 6.3678 1.3402 C 0 0 0 0 0 0 3.2019 6.3453 2.1321 O 0 0 0 0 0 0 1.6789 5.1611 0.7405 C 0 0 0 0 0 0 1.9682 3.8228 0.8465 C 0 0 0 0 0 0 1.0262 3.1089 0.0266 C 0 0 0 0 0 0 0.2107 4.0397 -0.5711 C 0 0 0 0 0 0 0.6158 5.2754 -0.1238 N 0 0 0 0 0 0 0.2043 6.1659 -0.3728 H 0 0 0 0 0 0 -0.9300 3.9048 -1.5259 C 0 0 0 0 0 0 0.9673 1.6036 -0.1511 C 0 0 2 0 0 0 1.3274 1.1424 0.7691 H 0 0 0 0 0 0 1.8428 1.1534 -1.3241 C 0 0 0 0 0 0 -0.3435 1.1234 -0.3690 O 0 0 0 0 0 0 3.0701 3.2130 1.6803 C 0 0 0 0 0 0 3.9489 14.6758 2.5379 H 0 0 0 0 0 0 2.8749 14.3853 3.9130 H 0 0 0 0 0 0 4.2645 13.3398 3.6383 H 0 0 0 0 0 0 3.2786 10.9910 2.7772 H 0 0 0 0 0 0 0.2562 14.9802 1.0437 H 0 0 0 0 0 0 1.4968 15.4275 2.1651 H 0 0 0 0 0 0 3.4061 14.0695 -0.8256 H 0 0 0 0 0 0 4.1071 16.2295 -2.3827 H 0 0 0 0 0 0 2.5763 18.2917 -1.3842 H 0 0 0 0 0 0 -0.9711 12.4934 0.1319 H 0 0 0 0 0 0 0.0883 13.5849 -0.7663 H 0 0 0 0 0 0 0.1241 11.8799 -1.1035 H 0 0 0 0 0 0 2.0040 8.7637 2.5133 H 0 0 0 0 0 0 3.1535 8.8831 1.1787 H 0 0 0 0 0 0 -1.8142 3.5265 -1.0125 H 0 0 0 0 0 0 -1.1859 4.8583 -1.9874 H 0 0 0 0 0 0 -0.6837 3.2019 -2.3217 H 0 0 0 0 0 0 1.4970 1.5920 -2.2608 H 0 0 0 0 0 0 2.8762 1.4687 -1.1775 H 0 0 0 0 0 0 1.8404 0.0696 -1.4369 H 0 0 0 0 0 0 -0.3262 0.1805 -0.3399 H 0 0 0 0 0 0 3.9670 3.8315 1.6465 H 0 0 0 0 0 0 2.7509 3.1289 2.7191 H 0 0 0 0 0 0 3.3419 2.2222 1.3192 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 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 8 1 0 0 0 7 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 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 13 41 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 16 45 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 31 1 0 0 0 22 23 2 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 26 46 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 27 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03546163 > 27_S_30_22_29_28 > 11.6003 > 8.93328e-05 > 1 > 27_S_30_22_29_28 > 27_S_30_22_29_28 > ZINC03546163-980 $$$$ ZINC03546384 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -4.9131 -5.1695 0.3998 C 0 0 0 0 0 0 -5.8806 -4.0071 0.3940 C 0 0 0 0 0 0 -7.3200 -4.0671 0.4234 C 0 0 0 0 0 0 -7.7895 -2.7784 0.3926 C 0 0 0 0 0 0 -6.6924 -1.9510 0.3557 N 0 0 0 0 0 0 -6.7083 -0.9409 0.3334 H 0 0 0 0 0 0 -5.5271 -2.6802 0.3593 C 0 0 0 0 0 0 -4.2315 -1.9903 0.3298 C 0 0 0 0 0 0 -3.1533 -2.5841 0.3477 O 0 0 0 0 0 0 -4.3546 -0.6499 0.2814 O 0 0 0 0 0 0 -3.1780 0.1425 0.2501 C 0 0 0 0 0 0 -3.4704 1.6356 0.1826 C 0 0 0 0 0 0 -4.7238 2.1329 0.1515 C 0 0 0 0 0 0 -5.0088 3.5816 0.0856 C 0 0 0 0 0 0 -6.1578 4.0146 0.0579 O 0 0 0 0 0 0 -3.9237 4.4094 0.0573 O 0 0 0 0 0 0 -2.6246 3.9519 0.0868 C 0 0 0 0 0 0 -2.3280 2.5637 0.1499 C 0 0 0 0 0 0 -0.9784 2.1280 0.1785 C 0 0 0 0 0 0 0.0400 3.0951 0.1436 C 0 0 0 0 0 0 -0.2536 4.4497 0.0821 C 0 0 0 0 0 0 -1.5818 4.9046 0.0524 C 0 0 0 0 0 0 0.9947 5.2882 0.0536 C 0 0 0 0 0 0 2.1285 4.2679 0.3162 C 0 0 0 0 0 0 1.5243 2.8510 0.1641 C 0 0 0 0 0 0 -9.1771 -2.2249 0.4005 C 0 0 0 0 0 0 -8.1856 -5.3069 0.4817 C 0 0 1 0 0 0 -9.2034 -5.0117 0.7398 H 0 0 0 0 0 0 -8.2227 -6.0486 -0.8582 C 0 0 0 0 0 0 -7.7463 -6.1815 1.4897 O 0 0 0 0 0 0 -4.3998 -5.2264 1.3600 H 0 0 0 0 0 0 -5.4057 -6.1223 0.2155 H 0 0 0 0 0 0 -4.1603 -5.0362 -0.3776 H 0 0 0 0 0 0 -2.5779 -0.1383 -0.6170 H 0 0 0 0 0 0 -2.5852 -0.0608 1.1434 H 0 0 0 0 0 0 -5.5831 1.4815 0.1735 H 0 0 0 0 0 0 -0.7130 1.0826 0.2259 H 0 0 0 0 0 0 -1.8044 5.9606 0.0042 H 0 0 0 0 0 0 0.9649 6.0755 0.8079 H 0 0 0 0 0 0 1.0968 5.7500 -0.9291 H 0 0 0 0 0 0 2.4617 4.3873 1.3480 H 0 0 0 0 0 0 3.0000 4.4287 -0.3190 H 0 0 0 0 0 0 1.8101 2.1908 0.9838 H 0 0 0 0 0 0 1.8274 2.3906 -0.7770 H 0 0 0 0 0 0 -9.6711 -2.4391 1.3486 H 0 0 0 0 0 0 -9.1810 -1.1442 0.2570 H 0 0 0 0 0 0 -9.7740 -2.6687 -0.3967 H 0 0 0 0 0 0 -7.2343 -6.3847 -1.1683 H 0 0 0 0 0 0 -8.8700 -6.9240 -0.8013 H 0 0 0 0 0 0 -8.6109 -5.4012 -1.6447 H 0 0 0 0 0 0 -6.8310 -5.9874 1.6262 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 27 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 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 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 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 17 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 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 26 45 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 27 30 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03546384 > 27_R_30_3_29_28 > 5.8109 > 8.69822e-05 > 1 > 27_R_30_3_29_28 > 27_R_30_3_29_28 > ZINC03546384-981 $$$$ ZINC03546414 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -7.8124 1.0113 1.0153 C 0 0 0 0 0 0 -7.3085 2.3720 0.5920 C 0 0 0 0 0 0 -8.0943 3.5618 0.3880 C 0 0 0 0 0 0 -7.2389 4.5606 -0.0053 C 0 0 0 0 0 0 -5.9745 4.0213 -0.0311 N 0 0 0 0 0 0 -5.1191 4.5024 -0.2821 H 0 0 0 0 0 0 -5.9995 2.6954 0.3320 C 0 0 0 0 0 0 -4.7477 1.9308 0.3719 C 0 0 0 0 0 0 -4.6868 0.7417 0.6845 O 0 0 0 0 0 0 -3.6877 2.6701 0.0332 O 0 0 0 0 0 0 -2.4032 2.0686 0.0176 C 0 0 0 0 0 0 -1.3486 3.0933 -0.4095 C 0 0 0 0 0 0 -1.7006 4.1841 -0.8658 O 0 0 0 0 0 0 0.0743 2.6811 -0.2287 C 0 0 0 0 0 0 0.4628 1.3679 -0.5829 C 0 0 0 0 0 0 1.8007 0.9519 -0.4608 C 0 0 0 0 0 0 2.7835 1.8490 0.0152 C 0 0 0 0 0 0 2.3974 3.1579 0.3600 C 0 0 0 0 0 0 1.0527 3.5950 0.2426 C 0 0 0 0 0 0 0.6486 4.8655 0.6022 O 0 0 0 0 0 0 1.6377 5.8321 0.9253 C 0 0 0 0 0 0 4.1153 1.5309 0.1691 O 0 0 0 0 0 0 4.5379 0.2203 -0.1785 C 0 0 0 0 0 0 -7.4748 5.9910 -0.3653 C 0 0 0 0 0 0 -9.5897 3.7198 0.5656 C 0 0 1 0 0 0 -9.8126 4.7848 0.6427 H 0 0 0 0 0 0 -10.3734 3.1372 -0.6137 C 0 0 0 0 0 0 -10.0388 3.1189 1.7559 O 0 0 0 0 0 0 -7.5728 0.8309 2.0629 H 0 0 0 0 0 0 -8.8904 0.9216 0.8912 H 0 0 0 0 0 0 -7.3472 0.2276 0.4175 H 0 0 0 0 0 0 -2.4012 1.2315 -0.6810 H 0 0 0 0 0 0 -2.1546 1.6851 1.0081 H 0 0 0 0 0 0 -0.2567 0.6616 -0.9700 H 0 0 0 0 0 0 2.0487 -0.0596 -0.7450 H 0 0 0 0 0 0 3.1709 3.8153 0.7250 H 0 0 0 0 0 0 1.1554 6.7946 1.0951 H 0 0 0 0 0 0 2.1710 5.5663 1.8389 H 0 0 0 0 0 0 2.3524 5.9615 0.1113 H 0 0 0 0 0 0 4.0396 -0.5344 0.4315 H 0 0 0 0 0 0 4.3581 0.0101 -1.2337 H 0 0 0 0 0 0 5.6098 0.1299 -0.0031 H 0 0 0 0 0 0 -7.7499 6.5705 0.5162 H 0 0 0 0 0 0 -6.5859 6.4467 -0.8026 H 0 0 0 0 0 0 -8.2833 6.0781 -1.0916 H 0 0 0 0 0 0 -10.1930 2.0685 -0.7251 H 0 0 0 0 0 0 -11.4456 3.2827 -0.4822 H 0 0 0 0 0 0 -10.0835 3.6199 -1.5470 H 0 0 0 0 0 0 -9.4046 3.3327 2.4240 H 0 0 0 0 0 0 1 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 25 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 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 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 22 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 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 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC03546414 > 25_R_28_3_27_26 > 14.9322 > 4.79605e-05 > 1 > 25_R_28_3_27_26 > 25_R_28_3_27_26 > ZINC03546414-982 $$$$ ZINC03559923 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.9322 -3.5952 -1.6087 C 0 0 0 0 0 0 -7.7600 -2.5722 -0.4825 C 0 0 0 0 0 0 -6.4759 -1.9821 -0.5822 O 0 0 0 0 0 0 -6.1047 -1.0479 0.3143 C 0 0 0 0 0 0 -6.8288 -0.6633 1.2344 O 0 0 0 0 0 0 -4.7269 -0.5261 0.0776 C 0 0 0 0 0 0 -4.2001 0.4570 0.9443 C 0 0 0 0 0 0 -2.9023 0.9679 0.7482 C 0 0 0 0 0 0 -2.1002 0.5019 -0.3141 C 0 0 0 0 0 0 -2.6276 -0.4746 -1.1921 C 0 0 0 0 0 0 -3.9258 -0.9850 -0.9948 C 0 0 0 0 0 0 -0.8088 1.0790 -0.4570 N 0 0 0 0 0 0 0.2564 0.6274 -1.1417 C 0 0 0 0 0 0 0.2912 -0.4278 -1.7694 O 0 0 0 0 0 0 1.5069 1.5074 -1.0966 C 0 0 0 0 0 0 2.7047 0.7666 -0.4665 C 0 0 0 0 0 0 3.8493 1.6576 -0.2305 N 0 0 0 0 0 0 3.9492 2.4833 0.8187 C 0 0 0 0 0 0 3.0802 2.6681 1.6705 O 0 0 0 0 0 0 5.3149 3.1716 0.8716 C 0 0 1 0 0 0 5.1891 4.2490 0.9809 H 0 0 0 0 0 0 6.1168 2.5941 2.0700 C 0 0 0 0 0 0 7.6330 2.5815 1.8487 C 0 0 0 0 0 0 7.9698 1.8165 0.5661 C 0 0 0 0 0 0 7.3841 2.5470 -0.6468 C 0 0 0 0 0 0 5.8673 2.8359 -0.5338 C 0 0 1 0 0 0 5.6547 3.6770 -1.1955 H 0 0 0 0 0 0 4.9293 1.7333 -1.0162 C 0 0 0 0 0 0 5.1471 1.0602 -2.0219 O 0 0 0 0 0 0 -7.8394 -3.1212 -2.5861 H 0 0 0 0 0 0 -7.1791 -4.3808 -1.5427 H 0 0 0 0 0 0 -8.9134 -4.0670 -1.5573 H 0 0 0 0 0 0 -7.8700 -3.0584 0.4881 H 0 0 0 0 0 0 -8.5287 -1.8011 -0.5530 H 0 0 0 0 0 0 -4.7943 0.8245 1.7695 H 0 0 0 0 0 0 -2.5288 1.7178 1.4303 H 0 0 0 0 0 0 -2.0572 -0.8453 -2.0306 H 0 0 0 0 0 0 -4.2952 -1.7326 -1.6817 H 0 0 0 0 0 0 -0.6488 1.9180 0.0766 H 0 0 0 0 0 0 1.7496 1.8089 -2.1162 H 0 0 0 0 0 0 1.2904 2.4218 -0.5430 H 0 0 0 0 0 0 2.4065 0.3159 0.4824 H 0 0 0 0 0 0 2.9965 -0.0697 -1.1059 H 0 0 0 0 0 0 5.8816 3.1653 2.9693 H 0 0 0 0 0 0 5.8034 1.5704 2.2879 H 0 0 0 0 0 0 8.0170 3.6013 1.7934 H 0 0 0 0 0 0 8.1255 2.1118 2.7015 H 0 0 0 0 0 0 9.0518 1.7306 0.4562 H 0 0 0 0 0 0 7.5838 0.7971 0.6185 H 0 0 0 0 0 0 7.9091 3.4953 -0.7682 H 0 0 0 0 0 0 7.5970 1.9800 -1.5549 H 0 0 0 0 0 0 1 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 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 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 16 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 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 44 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 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03559923 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 26.7883 > 9.24305e-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 > ZINC03559923-983 $$$$ ZINC03559925 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 6.8810 -0.9003 -1.5402 C 0 0 0 0 0 0 5.9170 -1.3747 -0.4493 C 0 0 0 0 0 0 4.7526 -0.5681 -0.4744 O 0 0 0 0 0 0 3.7623 -0.8065 0.4070 C 0 0 0 0 0 0 3.8049 -1.7040 1.2506 O 0 0 0 0 0 0 2.6083 0.1273 0.2558 C 0 0 0 0 0 0 1.4966 -0.0002 1.1177 C 0 0 0 0 0 0 0.3929 0.8671 1.0011 C 0 0 0 0 0 0 0.3799 1.8853 0.0253 C 0 0 0 0 0 0 1.4863 2.0098 -0.8481 C 0 0 0 0 0 0 2.5896 1.1418 -0.7304 C 0 0 0 0 0 0 -0.7774 2.7085 -0.0419 N 0 0 0 0 0 0 -0.9351 3.9126 -0.6191 C 0 0 0 0 0 0 -0.0455 4.5358 -1.1928 O 0 0 0 0 0 0 -2.3322 4.5298 -0.5170 C 0 0 0 0 0 0 -2.2909 5.9615 0.0570 C 0 0 0 0 0 0 -3.6339 6.5034 0.2993 N 0 0 0 0 0 0 -4.2703 7.3646 -0.5138 C 0 0 0 0 0 0 -3.9106 7.7382 -1.6279 O 0 0 0 0 0 0 -5.5131 7.8902 0.1900 C 0 0 1 0 0 0 -5.1771 8.7864 0.7160 H 0 0 0 0 0 0 -6.8033 8.2361 -0.5570 C 0 0 0 0 0 0 -7.8188 8.7383 0.5052 C 0 0 0 0 0 0 -7.9746 7.7910 1.7321 C 0 0 0 0 0 0 -6.6267 7.3135 2.3376 C 0 0 0 0 0 0 -5.7847 6.7754 1.1785 C 0 0 2 0 0 0 -6.3481 5.9741 0.6957 H 0 0 0 0 0 0 -4.3872 6.2056 1.3718 C 0 0 0 0 0 0 -4.0602 5.5113 2.3329 O 0 0 0 0 0 0 6.4237 -0.9757 -2.5270 H 0 0 0 0 0 0 7.1707 0.1388 -1.3820 H 0 0 0 0 0 0 7.7886 -1.5038 -1.5449 H 0 0 0 0 0 0 6.3935 -1.3071 0.5299 H 0 0 0 0 0 0 5.6477 -2.4193 -0.6126 H 0 0 0 0 0 0 1.4873 -0.7692 1.8777 H 0 0 0 0 0 0 -0.4404 0.7436 1.6773 H 0 0 0 0 0 0 1.5105 2.7611 -1.6234 H 0 0 0 0 0 0 3.4191 1.2679 -1.4112 H 0 0 0 0 0 0 -1.5799 2.3667 0.4610 H 0 0 0 0 0 0 -2.7719 4.5415 -1.5150 H 0 0 0 0 0 0 -2.9687 3.8953 0.1008 H 0 0 0 0 0 0 -1.7296 5.9710 0.9936 H 0 0 0 0 0 0 -1.7384 6.6151 -0.6220 H 0 0 0 0 0 0 -7.1913 7.3652 -1.0870 H 0 0 0 0 0 0 -6.6174 9.0064 -1.3070 H 0 0 0 0 0 0 -8.7911 8.9022 0.0385 H 0 0 0 0 0 0 -7.4950 9.7171 0.8627 H 0 0 0 0 0 0 -8.5487 6.9160 1.4228 H 0 0 0 0 0 0 -8.5736 8.2792 2.5021 H 0 0 0 0 0 0 -6.7937 6.5360 3.0847 H 0 0 0 0 0 0 -6.1140 8.1334 2.8425 H 0 0 0 0 0 0 1 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 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 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 16 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 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 44 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 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03559925 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > 34.6383 > 0.000174959 > 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 > ZINC03559925-984 $$$$ ZINC03559927 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -13.6168 -0.9092 -0.8409 C 0 0 0 0 0 0 -12.7520 -1.8229 0.0318 C 0 0 0 0 0 0 -11.4498 -1.2741 0.1325 O 0 0 0 0 0 0 -10.5138 -1.9174 0.8567 C 0 0 0 0 0 0 -10.7243 -2.9752 1.4531 O 0 0 0 0 0 0 -9.1965 -1.2165 0.8632 C 0 0 0 0 0 0 -8.1163 -1.7787 1.5789 C 0 0 0 0 0 0 -6.8602 -1.1420 1.6027 C 0 0 0 0 0 0 -6.6546 0.0666 0.9054 C 0 0 0 0 0 0 -7.7367 0.6398 0.1964 C 0 0 0 0 0 0 -8.9926 0.0019 0.1732 C 0 0 0 0 0 0 -5.3643 0.6573 0.9924 N 0 0 0 0 0 0 -4.7992 1.5916 0.2080 C 0 0 0 0 0 0 -5.3314 2.0947 -0.7781 O 0 0 0 0 0 0 -3.3808 2.0210 0.5887 C 0 0 0 0 0 0 -2.3854 1.8071 -0.5708 C 0 0 0 0 0 0 -0.9944 2.0313 -0.1574 N 0 0 0 0 0 0 -0.2467 1.1249 0.4948 C 0 0 0 0 0 0 -0.6278 0.0501 0.9562 O 0 0 0 0 0 0 1.1980 1.6000 0.5346 C 0 0 2 0 0 0 1.6545 1.1828 -0.3656 H 0 0 0 0 0 0 2.1303 1.3158 1.7146 C 0 0 0 0 0 0 3.5014 1.9589 1.3712 C 0 0 0 0 0 0 3.4088 3.4468 0.9193 C 0 0 0 0 0 0 2.3114 3.7171 -0.1456 C 0 0 0 0 0 0 1.0163 3.0960 0.3826 C 0 0 1 0 0 0 0.7962 3.5490 1.3516 H 0 0 0 0 0 0 -0.2980 3.1594 -0.3825 C 0 0 0 0 0 0 -0.6570 4.1369 -1.0350 O 0 0 0 0 0 0 -14.6270 -1.3072 -0.9368 H 0 0 0 0 0 0 -13.6899 0.0896 -0.4101 H 0 0 0 0 0 0 -13.1981 -0.8138 -1.8430 H 0 0 0 0 0 0 -12.7004 -2.8218 -0.4041 H 0 0 0 0 0 0 -13.1909 -1.9203 1.0260 H 0 0 0 0 0 0 -8.2487 -2.7081 2.1155 H 0 0 0 0 0 0 -6.0545 -1.5994 2.1582 H 0 0 0 0 0 0 -7.6309 1.5742 -0.3344 H 0 0 0 0 0 0 -9.7956 0.4655 -0.3815 H 0 0 0 0 0 0 -4.7655 0.2835 1.7107 H 0 0 0 0 0 0 -3.0569 1.4700 1.4724 H 0 0 0 0 0 0 -3.4069 3.0749 0.8681 H 0 0 0 0 0 0 -2.6440 2.4641 -1.4043 H 0 0 0 0 0 0 -2.4790 0.7908 -0.9592 H 0 0 0 0 0 0 1.7256 1.7308 2.6387 H 0 0 0 0 0 0 2.2370 0.2411 1.8695 H 0 0 0 0 0 0 4.1744 1.8732 2.2255 H 0 0 0 0 0 0 3.9672 1.3825 0.5702 H 0 0 0 0 0 0 3.2042 4.0630 1.7963 H 0 0 0 0 0 0 4.3775 3.7804 0.5445 H 0 0 0 0 0 0 2.1855 4.7890 -0.3061 H 0 0 0 0 0 0 2.5863 3.2830 -1.1080 H 0 0 0 0 0 0 1 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 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 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 16 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 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 44 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 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03559927 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > 34.4969 > 0.000105531 > 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 > ZINC03559927-985 $$$$ ZINC03559928 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -7.9322 -3.5950 -1.6093 C 0 0 0 0 0 0 -7.7599 -2.5725 -0.4827 C 0 0 0 0 0 0 -6.4758 -1.9822 -0.5824 O 0 0 0 0 0 0 -6.1045 -1.0484 0.3145 C 0 0 0 0 0 0 -6.8285 -0.6642 1.2349 O 0 0 0 0 0 0 -4.7268 -0.5264 0.0778 C 0 0 0 0 0 0 -4.1999 0.4563 0.9450 C 0 0 0 0 0 0 -2.9022 0.9674 0.7489 C 0 0 0 0 0 0 -2.1002 0.5018 -0.3138 C 0 0 0 0 0 0 -2.6277 -0.4743 -1.1921 C 0 0 0 0 0 0 -3.9258 -0.9848 -0.9948 C 0 0 0 0 0 0 -0.8089 1.0791 -0.4566 N 0 0 0 0 0 0 0.2563 0.6278 -1.1417 C 0 0 0 0 0 0 0.2910 -0.4270 -1.7699 O 0 0 0 0 0 0 1.5067 1.5079 -1.0964 C 0 0 0 0 0 0 2.7046 0.7669 -0.4668 C 0 0 0 0 0 0 3.8492 1.6579 -0.2305 N 0 0 0 0 0 0 4.9292 1.7339 -1.0163 C 0 0 0 0 0 0 5.1468 1.0612 -2.0224 O 0 0 0 0 0 0 5.8671 2.8364 -0.5337 C 0 0 2 0 0 0 5.6544 3.6777 -1.1949 H 0 0 0 0 0 0 7.3840 2.5476 -0.6469 C 0 0 0 0 0 0 7.9698 1.8166 0.5655 C 0 0 0 0 0 0 7.6331 2.5809 1.8485 C 0 0 0 0 0 0 6.1170 2.5934 2.0700 C 0 0 0 0 0 0 5.3149 3.1714 0.8720 C 0 0 2 0 0 0 5.1891 4.2488 0.9818 H 0 0 0 0 0 0 3.9493 2.4831 0.8190 C 0 0 0 0 0 0 3.0803 2.6675 1.6709 O 0 0 0 0 0 0 -7.8396 -3.1206 -2.5865 H 0 0 0 0 0 0 -7.1791 -4.3805 -1.5438 H 0 0 0 0 0 0 -8.9134 -4.0668 -1.5579 H 0 0 0 0 0 0 -7.8697 -3.0591 0.4877 H 0 0 0 0 0 0 -8.5286 -1.8014 -0.5527 H 0 0 0 0 0 0 -4.7940 0.8234 1.7704 H 0 0 0 0 0 0 -2.5286 1.7169 1.4312 H 0 0 0 0 0 0 -2.0575 -0.8446 -2.0309 H 0 0 0 0 0 0 -4.2953 -1.7322 -1.6821 H 0 0 0 0 0 0 -0.6488 1.9179 0.0773 H 0 0 0 0 0 0 1.7493 1.8098 -2.1160 H 0 0 0 0 0 0 1.2902 2.4220 -0.5424 H 0 0 0 0 0 0 2.4066 0.3157 0.4819 H 0 0 0 0 0 0 2.9963 -0.0691 -1.1066 H 0 0 0 0 0 0 7.9089 3.4959 -0.7680 H 0 0 0 0 0 0 7.5968 1.9810 -1.5553 H 0 0 0 0 0 0 9.0518 1.7308 0.4555 H 0 0 0 0 0 0 7.5839 0.7971 0.6176 H 0 0 0 0 0 0 8.0171 3.6008 1.7937 H 0 0 0 0 0 0 8.1257 2.1109 2.7011 H 0 0 0 0 0 0 5.8818 3.1642 2.9696 H 0 0 0 0 0 0 5.8037 1.5696 2.2876 H 0 0 0 0 0 0 1 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 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 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 16 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 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 44 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 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 M END > ZINC03559928 > 20_R_18_26_22_21 > 26_S_28_20_25_27 > 26.7883 > 0.00013216 > 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 > ZINC03559928-986 $$$$ ZINC03563250 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 4.6276 6.2852 -1.1760 C 0 0 0 0 0 0 3.5529 6.4737 -0.0916 C 0 0 0 0 0 0 3.1642 7.9560 0.0204 C 0 0 0 0 0 0 2.3054 5.5999 -0.3382 C 0 0 0 0 0 0 2.5560 4.0906 -0.2082 C 0 0 0 0 0 0 1.3155 3.4175 -0.3674 O 0 0 0 0 0 0 1.3018 2.0425 -0.2815 C 0 0 0 0 0 0 0.0556 1.4068 -0.4410 C 0 0 0 0 0 0 -0.0554 0.0047 -0.3689 C 0 0 0 0 0 0 1.0846 -0.7954 -0.1349 C 0 0 0 0 0 0 2.3388 -0.1595 0.0264 C 0 0 0 0 0 0 2.4476 1.2437 -0.0458 C 0 0 0 0 0 0 0.9363 -2.2778 -0.0640 C 0 0 0 0 0 0 -0.1403 -2.8640 -0.1846 O 0 0 0 0 0 0 2.0975 -2.9084 0.1390 O 0 0 0 0 0 0 2.1116 -4.3246 0.2417 C 0 0 0 0 0 0 3.5515 -4.8312 0.4234 C 0 0 0 0 0 0 4.4077 -3.9970 0.7479 O 0 0 0 0 0 0 3.8684 -6.2859 0.1806 C 0 0 0 0 0 0 5.1507 -6.6820 -0.1329 C 0 0 0 0 0 0 5.4780 -8.0182 -0.3786 N 0 0 0 0 0 0 4.5075 -9.0375 -0.2625 C 0 0 0 0 0 0 4.8055 -10.2271 -0.3970 O 0 0 0 0 0 0 3.1938 -8.6362 0.0167 N 0 0 0 0 0 0 2.8023 -7.3049 0.2547 C 0 0 0 0 0 0 1.6246 -7.0646 0.5360 O 0 0 0 0 0 0 2.1623 -9.6539 0.1187 C 0 0 0 0 0 0 6.8061 -8.4829 -0.7381 C 0 0 0 0 0 0 6.2092 -5.7829 -0.2238 N 0 0 0 0 0 0 4.2396 6.5252 -2.1667 H 0 0 0 0 0 0 5.4867 6.9317 -0.9932 H 0 0 0 0 0 0 5.0009 5.2617 -1.2034 H 0 0 0 0 0 0 3.9867 6.1805 0.8659 H 0 0 0 0 0 0 2.4429 8.1165 0.8225 H 0 0 0 0 0 0 4.0336 8.5777 0.2372 H 0 0 0 0 0 0 2.7174 8.3216 -0.9049 H 0 0 0 0 0 0 1.8869 5.8150 -1.3222 H 0 0 0 0 0 0 1.5324 5.8725 0.3817 H 0 0 0 0 0 0 2.9810 3.8692 0.7721 H 0 0 0 0 0 0 3.2583 3.7562 -0.9725 H 0 0 0 0 0 0 -0.8259 2.0048 -0.6208 H 0 0 0 0 0 0 -1.0256 -0.4555 -0.4948 H 0 0 0 0 0 0 3.2328 -0.7390 0.2090 H 0 0 0 0 0 0 3.4249 1.6821 0.0840 H 0 0 0 0 0 0 1.5075 -4.6290 1.0975 H 0 0 0 0 0 0 1.6786 -4.7628 -0.6587 H 0 0 0 0 0 0 1.2836 -9.3062 -0.4277 H 0 0 0 0 0 0 2.4907 -10.5926 -0.3277 H 0 0 0 0 0 0 1.9466 -9.7820 1.1803 H 0 0 0 0 0 0 7.2662 -8.8693 0.1724 H 0 0 0 0 0 0 6.7190 -9.2567 -1.5038 H 0 0 0 0 0 0 7.3859 -7.6681 -1.1661 H 0 0 0 0 0 0 6.0552 -4.8373 0.1244 H 0 0 0 0 0 0 7.1650 -6.1017 -0.1695 H 0 0 0 0 0 0 1 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 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 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 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 44 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 45 1 0 0 0 16 46 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 29 1 0 0 0 21 22 1 0 0 0 21 28 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 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03563250 > 32.5686 > 5.80018e-05 > 1 > ZINC03563250-987 $$$$ ZINC03563325 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.3952 6.1314 0.9506 C 0 0 0 0 0 0 2.3520 5.6347 -0.1450 C 0 0 0 0 0 0 3.6810 6.4034 -0.0980 C 0 0 0 0 0 0 2.5839 4.1176 -0.0474 C 0 0 0 0 0 0 1.3508 3.4478 -0.2699 O 0 0 0 0 0 0 1.3329 2.0717 -0.2074 C 0 0 0 0 0 0 0.0900 1.4416 -0.4092 C 0 0 0 0 0 0 -0.0252 0.0387 -0.3636 C 0 0 0 0 0 0 1.1072 -0.7677 -0.1148 C 0 0 0 0 0 0 2.3580 -0.1373 0.0884 C 0 0 0 0 0 0 2.4711 1.2666 0.0427 C 0 0 0 0 0 0 0.9544 -2.2507 -0.0726 C 0 0 0 0 0 0 -0.1198 -2.8324 -0.2301 O 0 0 0 0 0 0 2.1091 -2.8873 0.1487 O 0 0 0 0 0 0 2.1180 -4.3050 0.2279 C 0 0 0 0 0 0 3.5520 -4.8178 0.4369 C 0 0 0 0 0 0 4.4014 -3.9910 0.7968 O 0 0 0 0 0 0 3.8722 -6.2689 0.1777 C 0 0 0 0 0 0 5.1613 -6.6626 -0.1102 C 0 0 0 0 0 0 5.4922 -7.9952 -0.3701 N 0 0 0 0 0 0 4.5172 -9.0141 -0.2954 C 0 0 0 0 0 0 4.8163 -10.2020 -0.4424 O 0 0 0 0 0 0 3.1976 -8.6146 -0.0425 N 0 0 0 0 0 0 2.8028 -7.2866 0.2080 C 0 0 0 0 0 0 1.6188 -7.0484 0.4638 O 0 0 0 0 0 0 2.1621 -9.6315 0.0166 C 0 0 0 0 0 0 6.8280 -8.4568 -0.7040 C 0 0 0 0 0 0 6.2233 -5.7645 -0.1595 N 0 0 0 0 0 0 0.4309 5.6254 0.8889 H 0 0 0 0 0 0 1.8003 5.9481 1.9462 H 0 0 0 0 0 0 1.2080 7.2013 0.8571 H 0 0 0 0 0 0 1.8885 5.8366 -1.1119 H 0 0 0 0 0 0 4.3463 6.0892 -0.9029 H 0 0 0 0 0 0 3.5194 7.4762 -0.2083 H 0 0 0 0 0 0 4.2013 6.2406 0.8465 H 0 0 0 0 0 0 2.9872 3.8638 0.9345 H 0 0 0 0 0 0 3.3084 3.8071 -0.8021 H 0 0 0 0 0 0 -0.7855 2.0447 -0.6007 H 0 0 0 0 0 0 -0.9928 -0.4171 -0.5216 H 0 0 0 0 0 0 3.2463 -0.7218 0.2832 H 0 0 0 0 0 0 3.4457 1.7008 0.2035 H 0 0 0 0 0 0 1.4922 -4.6224 1.0630 H 0 0 0 0 0 0 1.7069 -4.7270 -0.6903 H 0 0 0 0 0 0 1.2980 -9.2728 -0.5458 H 0 0 0 0 0 0 2.4998 -10.5634 -0.4372 H 0 0 0 0 0 0 1.9196 -9.7769 1.0701 H 0 0 0 0 0 0 7.2645 -8.8594 0.2110 H 0 0 0 0 0 0 6.7587 -9.2174 -1.4846 H 0 0 0 0 0 0 7.4198 -7.6363 -1.1036 H 0 0 0 0 0 0 6.0624 -4.8245 0.2006 H 0 0 0 0 0 0 7.1769 -6.0863 -0.0866 H 0 0 0 0 0 0 1 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 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 12 1 0 0 0 10 11 1 0 0 0 10 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 15 16 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 44 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 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03563325 > 29.6437 > 7.65084e-05 > 1 > ZINC03563325-988 $$$$ ZINC03563942 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.6929 -1.6997 -0.3431 C 0 0 0 0 0 0 0.7102 -2.6170 -0.7494 C 0 0 0 0 0 0 -0.6498 -2.2664 -0.6828 C 0 0 0 0 0 0 -1.0506 -0.9987 -0.1929 C 0 0 0 0 0 0 -0.0535 -0.0673 0.2257 C 0 0 0 0 0 0 1.3121 -0.4326 0.1341 C 0 0 0 0 0 0 -0.4088 1.3071 0.7381 C 0 0 0 0 0 0 -1.3563 1.9413 0.2700 O 0 0 0 0 0 0 0.3316 1.7430 1.7658 N 0 0 0 0 0 0 0.1621 2.9898 2.4385 C 0 0 0 0 0 0 1.4005 3.6802 2.9700 C 0 0 0 0 0 0 0.4368 3.0332 3.9269 C 0 0 0 0 0 0 -2.4253 -0.6213 -0.1557 N 0 0 0 0 0 0 -3.5221 -1.3857 -0.0279 C 0 0 0 0 0 0 -3.5072 -2.6111 0.0742 O 0 0 0 0 0 0 -4.8544 -0.6304 0.0065 C 0 0 0 0 0 0 -5.9543 -1.3810 0.7878 C 0 0 0 0 0 0 -7.1725 -0.5736 0.9374 N 0 0 0 0 0 0 -7.3938 0.2754 1.9489 C 0 0 0 0 0 0 -6.6433 0.4700 2.9040 O 0 0 0 0 0 0 -8.6919 1.0626 1.7533 C 0 0 1 0 0 0 -9.3111 0.9935 2.6480 H 0 0 0 0 0 0 -8.3332 2.5441 1.4533 C 0 0 0 0 0 0 -9.3462 3.2538 0.5489 C 0 0 0 0 0 0 -9.5204 2.4741 -0.7570 C 0 0 0 0 0 0 -10.1248 1.0967 -0.4655 C 0 0 0 0 0 0 -9.3414 0.2777 0.5893 C 0 0 1 0 0 0 -10.0395 -0.4467 1.0117 H 0 0 0 0 0 0 -8.1880 -0.5734 0.0674 C 0 0 0 0 0 0 -8.2336 -1.1877 -0.9973 O 0 0 0 0 0 0 2.7384 -1.9657 -0.4081 H 0 0 0 0 0 0 0.9958 -3.5890 -1.1247 H 0 0 0 0 0 0 -1.3776 -2.9871 -1.0263 H 0 0 0 0 0 0 2.0870 0.2652 0.4165 H 0 0 0 0 0 0 1.0408 1.1147 2.1081 H 0 0 0 0 0 0 -0.6334 3.6432 2.0796 H 0 0 0 0 0 0 2.3641 3.1962 2.8222 H 0 0 0 0 0 0 1.4197 4.7682 2.9369 H 0 0 0 0 0 0 -0.1874 3.6891 4.5313 H 0 0 0 0 0 0 0.7543 2.1155 4.4188 H 0 0 0 0 0 0 -2.5803 0.3805 -0.1388 H 0 0 0 0 0 0 -4.6894 0.3491 0.4578 H 0 0 0 0 0 0 -5.1764 -0.4584 -1.0212 H 0 0 0 0 0 0 -6.1921 -2.3193 0.2819 H 0 0 0 0 0 0 -5.5809 -1.6677 1.7732 H 0 0 0 0 0 0 -7.3530 2.6156 0.9760 H 0 0 0 0 0 0 -8.2359 3.0880 2.3940 H 0 0 0 0 0 0 -9.0015 4.2664 0.3340 H 0 0 0 0 0 0 -10.3049 3.3557 1.0600 H 0 0 0 0 0 0 -8.5618 2.3682 -1.2677 H 0 0 0 0 0 0 -10.1722 3.0253 -1.4364 H 0 0 0 0 0 0 -10.2164 0.5316 -1.3949 H 0 0 0 0 0 0 -11.1462 1.2336 -0.1085 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 13 1 0 0 0 5 6 1 0 0 0 5 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 10 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 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 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 17 44 1 0 0 0 17 45 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 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03563942 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > 46.1977 > 0.000139063 > 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 > ZINC03563942-989 $$$$ ZINC03563944 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 3.6511 -0.0664 -0.2222 C 0 0 0 0 0 0 3.9905 -1.3616 -0.6457 C 0 0 0 0 0 0 3.0193 -2.3782 -0.6477 C 0 0 0 0 0 0 1.6964 -2.1208 -0.2100 C 0 0 0 0 0 0 1.3512 -0.8063 0.2259 C 0 0 0 0 0 0 2.3391 0.2087 0.2035 C 0 0 0 0 0 0 -0.0437 -0.4571 0.6845 C 0 0 0 0 0 0 -1.0372 -0.9620 0.1580 O 0 0 0 0 0 0 -0.1096 0.3762 1.7312 N 0 0 0 0 0 0 -1.3099 0.8208 2.3614 C 0 0 0 0 0 0 -1.3333 2.2254 2.9264 C 0 0 0 0 0 0 -1.2810 1.0458 3.8584 C 0 0 0 0 0 0 0.6956 -3.1364 -0.2420 N 0 0 0 0 0 0 0.8222 -4.4699 -0.1455 C 0 0 0 0 0 0 1.8938 -5.0588 -0.0148 O 0 0 0 0 0 0 -0.4874 -5.2638 -0.1886 C 0 0 0 0 0 0 -0.3978 -6.6168 0.5496 C 0 0 0 0 0 0 -1.6999 -7.2901 0.6278 N 0 0 0 0 0 0 -2.5834 -7.1175 1.6258 C 0 0 0 0 0 0 -2.5114 -6.3054 2.5463 O 0 0 0 0 0 0 -3.6957 -8.1472 1.4937 C 0 0 1 0 0 0 -3.3531 -9.0047 2.0768 H 0 0 0 0 0 0 -5.1452 -7.8543 1.8881 C 0 0 0 0 0 0 -5.9591 -9.1468 1.6083 C 0 0 0 0 0 0 -5.7469 -9.7335 0.1808 C 0 0 0 0 0 0 -4.2575 -9.8319 -0.2473 C 0 0 0 0 0 0 -3.6282 -8.4615 0.0137 C 0 0 2 0 0 0 -4.1909 -7.7181 -0.5548 H 0 0 0 0 0 0 -2.1681 -8.1560 -0.2878 C 0 0 0 0 0 0 -1.5709 -8.5955 -1.2682 O 0 0 0 0 0 0 4.3953 0.7173 -0.2346 H 0 0 0 0 0 0 4.9942 -1.5779 -0.9820 H 0 0 0 0 0 0 3.3090 -3.3564 -1.0029 H 0 0 0 0 0 0 2.0954 1.2185 0.5002 H 0 0 0 0 0 0 0.7683 0.6794 2.1213 H 0 0 0 0 0 0 -2.2511 0.4543 1.9509 H 0 0 0 0 0 0 -0.4352 2.8334 2.8334 H 0 0 0 0 0 0 -2.2715 2.7741 2.8643 H 0 0 0 0 0 0 -2.1842 0.8068 4.4172 H 0 0 0 0 0 0 -0.3480 0.8630 4.3885 H 0 0 0 0 0 0 -0.2544 -2.7822 -0.2554 H 0 0 0 0 0 0 -1.2780 -4.6572 0.2556 H 0 0 0 0 0 0 -0.7557 -5.4239 -1.2333 H 0 0 0 0 0 0 0.3245 -7.2652 0.0488 H 0 0 0 0 0 0 -0.0058 -6.4647 1.5576 H 0 0 0 0 0 0 -5.5407 -7.0129 1.3174 H 0 0 0 0 0 0 -5.2080 -7.5798 2.9422 H 0 0 0 0 0 0 -7.0204 -8.9592 1.7770 H 0 0 0 0 0 0 -5.6738 -9.9047 2.3397 H 0 0 0 0 0 0 -6.2753 -9.1018 -0.5351 H 0 0 0 0 0 0 -6.2173 -10.7153 0.1108 H 0 0 0 0 0 0 -4.1762 -10.0967 -1.3026 H 0 0 0 0 0 0 -3.7403 -10.6104 0.3154 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 13 1 0 0 0 5 6 1 0 0 0 5 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 10 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 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 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 17 44 1 0 0 0 17 45 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 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03563944 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > 54.1115 > 0.000127486 > 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 > ZINC03563944-990 $$$$ ZINC03563946 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 -1.9865 4.2884 0.2238 C 0 0 0 0 0 0 -3.2699 3.8968 0.6380 C 0 0 0 0 0 0 -3.6251 2.5364 0.6363 C 0 0 0 0 0 0 -2.7083 1.5462 0.2042 C 0 0 0 0 0 0 -1.4054 1.9429 -0.2228 C 0 0 0 0 0 0 -1.0606 3.3166 -0.1966 C 0 0 0 0 0 0 -0.3730 0.9395 -0.6759 C 0 0 0 0 0 0 -0.2859 -0.1727 -0.1519 O 0 0 0 0 0 0 0.3792 1.3232 -1.7158 N 0 0 0 0 0 0 1.3925 0.5363 -2.3400 C 0 0 0 0 0 0 2.6042 1.2552 -2.8948 C 0 0 0 0 0 0 1.5798 0.6818 -3.8354 C 0 0 0 0 0 0 -3.0474 0.1614 0.2338 N 0 0 0 0 0 0 -4.2479 -0.4306 0.1238 C 0 0 0 0 0 0 -5.3095 0.1729 -0.0210 O 0 0 0 0 0 0 -4.2371 -1.9619 0.1689 C 0 0 0 0 0 0 -5.4300 -2.5966 -0.5779 C 0 0 0 0 0 0 -5.3286 -4.0599 -0.6376 N 0 0 0 0 0 0 -4.7023 -4.7395 -1.6136 C 0 0 0 0 0 0 -4.2030 -4.2758 -2.6371 O 0 0 0 0 0 0 -4.6065 -6.2065 -1.2205 C 0 0 2 0 0 0 -3.6533 -6.2918 -0.6943 H 0 0 0 0 0 0 -4.6865 -7.3435 -2.2416 C 0 0 0 0 0 0 -4.5414 -8.6717 -1.4502 C 0 0 0 0 0 0 -5.4964 -8.7875 -0.2250 C 0 0 0 0 0 0 -5.5215 -7.5250 0.6788 C 0 0 0 0 0 0 -5.7553 -6.3241 -0.2408 C 0 0 1 0 0 0 -6.6927 -6.4866 -0.7771 H 0 0 0 0 0 0 -5.8468 -4.8966 0.2780 C 0 0 0 0 0 0 -6.3691 -4.5935 1.3487 O 0 0 0 0 0 0 -1.7105 5.3332 0.2390 H 0 0 0 0 0 0 -3.9834 4.6371 0.9700 H 0 0 0 0 0 0 -4.6120 2.2686 0.9845 H 0 0 0 0 0 0 -0.0712 3.6398 -0.4862 H 0 0 0 0 0 0 0.1799 2.2308 -2.1050 H 0 0 0 0 0 0 1.5720 -0.4577 -1.9298 H 0 0 0 0 0 0 2.6492 2.3386 -2.7996 H 0 0 0 0 0 0 3.5634 0.7449 -2.8265 H 0 0 0 0 0 0 1.8551 -0.2113 -4.3939 H 0 0 0 0 0 0 0.9382 1.3807 -4.3691 H 0 0 0 0 0 0 -2.2475 -0.4612 0.2570 H 0 0 0 0 0 0 -3.3021 -2.3181 -0.2660 H 0 0 0 0 0 0 -4.2424 -2.2723 1.2144 H 0 0 0 0 0 0 -6.3651 -2.3126 -0.0902 H 0 0 0 0 0 0 -5.4927 -2.1925 -1.5905 H 0 0 0 0 0 0 -3.8933 -7.2487 -2.9847 H 0 0 0 0 0 0 -5.6332 -7.3135 -2.7830 H 0 0 0 0 0 0 -3.5127 -8.7572 -1.0964 H 0 0 0 0 0 0 -4.6942 -9.5195 -2.1196 H 0 0 0 0 0 0 -5.2307 -9.6626 0.3697 H 0 0 0 0 0 0 -6.5072 -8.9755 -0.5907 H 0 0 0 0 0 0 -4.5841 -7.4183 1.2265 H 0 0 0 0 0 0 -6.3163 -7.5990 1.4226 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 13 1 0 0 0 5 6 1 0 0 0 5 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 10 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 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 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 17 44 1 0 0 0 17 45 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 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03563946 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > 54.1311 > 8.79946e-05 > 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 > ZINC03563946-991 $$$$ ZINC03563949 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 1.6931 -1.6989 -0.3436 C 0 0 0 0 0 0 0.7105 -2.6160 -0.7504 C 0 0 0 0 0 0 -0.6495 -2.2656 -0.6838 C 0 0 0 0 0 0 -1.0504 -0.9981 -0.1934 C 0 0 0 0 0 0 -0.0534 -0.0669 0.2259 C 0 0 0 0 0 0 1.3122 -0.4320 0.1342 C 0 0 0 0 0 0 -0.4088 1.3073 0.7389 C 0 0 0 0 0 0 -1.3563 1.9417 0.2710 O 0 0 0 0 0 0 0.3315 1.7427 1.7669 N 0 0 0 0 0 0 0.1618 2.9892 2.4401 C 0 0 0 0 0 0 1.4001 3.6794 2.9722 C 0 0 0 0 0 0 0.4364 3.0318 3.9286 C 0 0 0 0 0 0 -2.4251 -0.6207 -0.1561 N 0 0 0 0 0 0 -3.5219 -1.3853 -0.0288 C 0 0 0 0 0 0 -3.5070 -2.6107 0.0727 O 0 0 0 0 0 0 -4.8542 -0.6300 0.0058 C 0 0 0 0 0 0 -5.9543 -1.3811 0.7865 C 0 0 0 0 0 0 -7.1725 -0.5739 0.9363 N 0 0 0 0 0 0 -8.1879 -0.5732 0.0663 C 0 0 0 0 0 0 -8.2333 -1.1870 -0.9988 O 0 0 0 0 0 0 -9.3414 0.2775 0.5884 C 0 0 2 0 0 0 -10.0395 -0.4471 1.0103 H 0 0 0 0 0 0 -10.1247 1.0971 -0.4661 C 0 0 0 0 0 0 -9.5203 2.4747 -0.7567 C 0 0 0 0 0 0 -9.3464 3.2537 0.5495 C 0 0 0 0 0 0 -8.3334 2.5435 1.4537 C 0 0 0 0 0 0 -8.6920 1.0619 1.7529 C 0 0 2 0 0 0 -9.3114 0.9923 2.6475 H 0 0 0 0 0 0 -7.3940 0.2747 1.9483 C 0 0 0 0 0 0 -6.6436 0.4687 2.9036 O 0 0 0 0 0 0 2.7387 -1.9648 -0.4086 H 0 0 0 0 0 0 0.9962 -3.5878 -1.1262 H 0 0 0 0 0 0 -1.3772 -2.9860 -1.0278 H 0 0 0 0 0 0 2.0871 0.2656 0.4171 H 0 0 0 0 0 0 1.0406 1.1143 2.1090 H 0 0 0 0 0 0 -0.6337 3.6427 2.0815 H 0 0 0 0 0 0 2.3638 3.1955 2.8242 H 0 0 0 0 0 0 1.4194 4.7674 2.9396 H 0 0 0 0 0 0 -0.1879 3.6874 4.5333 H 0 0 0 0 0 0 0.7539 2.1139 4.4201 H 0 0 0 0 0 0 -2.5801 0.3811 -0.1387 H 0 0 0 0 0 0 -4.6893 0.3493 0.4577 H 0 0 0 0 0 0 -5.1761 -0.4575 -1.0218 H 0 0 0 0 0 0 -6.1919 -2.3191 0.2800 H 0 0 0 0 0 0 -5.5810 -1.6683 1.7718 H 0 0 0 0 0 0 -10.2162 0.5325 -1.3958 H 0 0 0 0 0 0 -11.1461 1.2338 -0.1091 H 0 0 0 0 0 0 -8.5616 2.3691 -1.2674 H 0 0 0 0 0 0 -10.1720 3.0261 -1.4360 H 0 0 0 0 0 0 -9.0016 4.2664 0.3353 H 0 0 0 0 0 0 -10.3051 3.3553 1.0606 H 0 0 0 0 0 0 -7.3532 2.6153 0.9766 H 0 0 0 0 0 0 -8.2363 3.0870 2.3947 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 13 1 0 0 0 5 6 1 0 0 0 5 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 10 12 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 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 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 17 44 1 0 0 0 17 45 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 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 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03563949 > 21_R_19_27_23_22 > 27_S_29_21_26_28 > 46.1977 > 0.000166258 > 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 > ZINC03563949-992 $$$$ ZINC03564088 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.6937 1.5127 1.3815 C 0 0 0 0 0 0 4.2331 1.4023 1.0485 C 0 0 0 0 0 0 3.1217 1.1118 1.8876 C 0 0 0 0 0 0 2.0315 1.1244 1.0605 C 0 0 0 0 0 0 2.4451 1.4134 -0.2021 O 0 0 0 0 0 0 3.8360 1.5870 -0.2004 N 0 0 0 0 0 0 0.5668 0.8964 1.2376 C 0 0 0 0 0 0 3.1733 0.8432 3.3414 C 0 0 0 0 0 0 4.2200 0.8203 3.9881 O 0 0 0 0 0 0 1.9560 0.6329 3.8807 O 0 0 0 0 0 0 1.8120 0.2560 5.2501 C 0 0 0 0 0 0 2.2407 -1.2042 5.4528 C 0 0 0 0 0 0 1.4514 -2.1056 5.1752 O 0 0 0 0 0 0 3.4897 -1.3939 5.9096 N 0 0 0 0 0 0 4.2271 -2.6017 6.0822 C 0 0 0 0 0 0 3.5830 -3.8404 6.3237 C 0 0 0 0 0 0 4.3313 -5.0192 6.4930 C 0 0 0 0 0 0 5.7345 -4.9772 6.4361 C 0 0 0 0 0 0 6.3888 -3.7523 6.2119 C 0 0 0 0 0 0 5.6515 -2.5582 6.0312 C 0 0 0 0 0 0 6.3985 -1.2675 5.8178 C 0 0 0 0 0 0 6.0503 -0.2300 6.3819 O 0 0 0 0 0 0 7.4069 -1.3285 4.9394 N 0 0 0 0 0 0 8.2291 -0.1971 4.5253 C 0 0 0 0 0 0 8.7204 -0.3923 3.0787 C 0 0 0 0 0 0 10.2147 -0.7405 3.1580 C 0 0 0 0 0 0 10.5140 -0.9885 4.6372 C 0 0 0 0 0 0 9.5008 -0.1194 5.3787 C 0 0 0 0 0 0 6.0669 0.5768 1.7963 H 0 0 0 0 0 0 5.8665 2.2961 2.1190 H 0 0 0 0 0 0 6.2908 1.7477 0.5001 H 0 0 0 0 0 0 0.1402 1.6354 1.9152 H 0 0 0 0 0 0 0.0421 0.9696 0.2850 H 0 0 0 0 0 0 0.3777 -0.0945 1.6503 H 0 0 0 0 0 0 2.3720 0.9247 5.9069 H 0 0 0 0 0 0 0.7622 0.3543 5.5269 H 0 0 0 0 0 0 4.0453 -0.5488 6.0065 H 0 0 0 0 0 0 2.5072 -3.9088 6.3892 H 0 0 0 0 0 0 3.8237 -5.9557 6.6737 H 0 0 0 0 0 0 6.3078 -5.8826 6.5760 H 0 0 0 0 0 0 7.4691 -3.7329 6.1970 H 0 0 0 0 0 0 7.5829 -2.2204 4.5057 H 0 0 0 0 0 0 7.6514 0.7271 4.6075 H 0 0 0 0 0 0 8.1586 -1.1666 2.5540 H 0 0 0 0 0 0 8.5886 0.5274 2.5067 H 0 0 0 0 0 0 10.8049 0.1056 2.8027 H 0 0 0 0 0 0 10.4747 -1.5995 2.5381 H 0 0 0 0 0 0 11.5449 -0.7513 4.9029 H 0 0 0 0 0 0 10.3433 -2.0384 4.8792 H 0 0 0 0 0 0 9.8571 0.9117 5.4024 H 0 0 0 0 0 0 9.3497 -0.4302 6.4138 H 0 0 0 0 0 0 1 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 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 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 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 24 28 1 0 0 0 24 25 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 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03564088 > -7.0487 > 7.01608e-05 > 1 > ZINC03564088-993 $$$$ ZINC03569242 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 5.9866 -8.2084 0.4727 C 0 0 0 0 0 0 6.1112 -6.7388 0.2263 C 0 0 0 0 0 0 5.1414 -5.7810 0.2032 C 0 0 0 0 0 0 5.7493 -4.5255 -0.0792 C 0 0 0 0 0 0 7.1011 -4.7482 -0.2116 C 0 0 0 0 0 0 7.3260 -6.1155 -0.0360 N 0 0 0 0 0 0 8.6135 -6.8024 -0.1170 C 0 0 0 0 0 0 9.3233 -6.8989 1.2471 C 0 0 1 0 0 0 8.6495 -7.3308 1.9895 H 0 0 0 0 0 0 10.6273 -7.6938 1.2155 C 0 0 0 0 0 0 11.4133 -7.1467 2.3999 C 0 0 0 0 0 0 10.6627 -5.8715 2.7931 C 0 0 0 0 0 0 9.7662 -5.6358 1.7184 O 0 0 0 0 0 0 8.2181 -3.7804 -0.4927 C 0 0 0 0 0 0 5.1019 -3.1924 -0.2238 C 0 0 0 0 0 0 5.7115 -2.1762 -0.5636 O 0 0 0 0 0 0 3.6008 -3.1512 0.0711 C 0 0 0 0 0 0 3.0913 -1.8345 -0.0746 O 0 0 0 0 0 0 1.7921 -1.6114 0.1468 C 0 0 0 0 0 0 1.0094 -2.5065 0.4749 O 0 0 0 0 0 0 1.4064 -0.2152 -0.0387 C 0 0 0 0 0 0 0.1197 0.2360 0.1418 C 0 0 0 0 0 0 -0.0284 1.9470 -0.1516 S 0 0 0 0 0 0 1.6905 1.9833 -0.5174 C 0 0 0 0 0 0 2.2922 0.8044 -0.4150 N 0 0 0 0 0 0 2.3577 3.1384 -0.8677 N 0 0 0 0 0 0 1.9458 4.5225 -0.9848 C 0 0 0 0 0 0 2.1216 5.2707 0.3166 C 0 0 0 0 0 0 2.8882 6.3613 0.4611 C 0 0 0 0 0 0 6.6457 -8.5315 1.2781 H 0 0 0 0 0 0 4.9671 -8.4676 0.7588 H 0 0 0 0 0 0 6.2320 -8.7769 -0.4243 H 0 0 0 0 0 0 4.0908 -5.9717 0.3685 H 0 0 0 0 0 0 8.4478 -7.8031 -0.5144 H 0 0 0 0 0 0 9.2459 -6.3078 -0.8529 H 0 0 0 0 0 0 10.4626 -8.7700 1.2742 H 0 0 0 0 0 0 11.1702 -7.4860 0.2924 H 0 0 0 0 0 0 12.4434 -6.9308 2.1145 H 0 0 0 0 0 0 11.4361 -7.8512 3.2319 H 0 0 0 0 0 0 11.3276 -5.0209 2.9461 H 0 0 0 0 0 0 10.0918 -6.0265 3.7100 H 0 0 0 0 0 0 8.1193 -2.8885 0.1260 H 0 0 0 0 0 0 9.2051 -4.1852 -0.2822 H 0 0 0 0 0 0 8.1988 -3.4639 -1.5354 H 0 0 0 0 0 0 3.4300 -3.5076 1.0877 H 0 0 0 0 0 0 3.0868 -3.8273 -0.6131 H 0 0 0 0 0 0 -0.7412 -0.3476 0.4305 H 0 0 0 0 0 0 3.3495 2.9841 -0.9773 H 0 0 0 0 0 0 2.5249 5.0029 -1.7746 H 0 0 0 0 0 0 0.8981 4.5699 -1.2851 H 0 0 0 0 0 0 1.5816 4.8840 1.1696 H 0 0 0 0 0 0 2.9750 6.8563 1.4172 H 0 0 0 0 0 0 3.4401 6.7741 -0.3706 H 0 0 0 0 0 0 1 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 15 1 0 0 0 5 6 1 0 0 0 5 14 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 13 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 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 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 47 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 48 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 2 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03569242 > 8_R_13_7_10_9 > 6.20822 > 0.000126282 > 1 > 8_R_13_7_10_9 > 8_R_13_7_10_9 > ZINC03569242-994 $$$$ ZINC03573977 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -2.4202 7.0382 -1.4699 C 0 0 0 0 0 0 -1.8553 5.7416 -0.8681 C 0 0 0 0 0 0 -0.4374 5.8685 -0.4688 N 0 0 0 0 0 0 0.5174 6.3841 -1.4723 C 0 0 0 0 0 0 0.5432 5.5397 -2.7578 C 0 0 0 0 0 0 0.1603 4.8577 0.8145 S 0 0 0 0 0 0 -0.9254 4.6907 1.7915 O 0 0 0 0 0 0 1.4654 5.3934 1.2298 O 0 0 0 0 0 0 0.4226 3.2839 -0.0013 C 0 0 0 0 0 0 1.7306 2.8443 -0.2832 C 0 0 0 0 0 0 1.9247 1.6170 -0.9477 C 0 0 0 0 0 0 0.8129 0.8344 -1.3230 C 0 0 0 0 0 0 -0.5019 1.2677 -1.0251 C 0 0 0 0 0 0 -0.6888 2.5022 -0.3663 C 0 0 0 0 0 0 -1.6996 0.4658 -1.4373 C 0 0 0 0 0 0 -2.7561 1.0116 -1.7559 O 0 0 0 0 0 0 -1.5680 -0.8631 -1.3719 N 0 0 0 0 0 0 -2.6469 -1.6948 -1.6554 N 0 0 0 0 0 0 -2.8133 -2.9256 -1.0366 C 0 0 0 0 0 0 -2.0711 -3.3338 0.0152 C 0 0 0 0 0 0 -2.1631 -4.8208 0.3447 C 0 0 0 0 0 0 -3.6374 -5.1817 0.6208 C 0 0 1 0 0 0 -3.7322 -6.2522 0.8066 H 0 0 0 0 0 0 -4.1245 -4.3890 1.8562 C 0 0 0 0 0 0 -3.9438 -2.8767 1.5906 C 0 0 1 0 0 0 -4.2675 -2.3086 2.4635 H 0 0 0 0 0 0 -2.4410 -2.5898 1.2984 C 0 0 0 0 0 0 -4.8088 -2.4909 0.3564 C 0 0 0 0 0 0 -4.2944 -3.2703 -0.8855 C 0 0 2 0 0 0 -4.4710 -4.7843 -0.6192 C 0 0 0 0 0 0 -1.9614 7.2841 -2.4269 H 0 0 0 0 0 0 -3.4923 6.9424 -1.6429 H 0 0 0 0 0 0 -2.2714 7.8808 -0.7937 H 0 0 0 0 0 0 -1.9712 4.9105 -1.5642 H 0 0 0 0 0 0 -2.4514 5.4875 0.0092 H 0 0 0 0 0 0 0.2733 7.4203 -1.7058 H 0 0 0 0 0 0 1.5175 6.4174 -1.0388 H 0 0 0 0 0 0 1.2945 5.9231 -3.4485 H 0 0 0 0 0 0 0.7920 4.4992 -2.5528 H 0 0 0 0 0 0 -0.4128 5.5597 -3.2802 H 0 0 0 0 0 0 2.5743 3.4551 0.0047 H 0 0 0 0 0 0 2.9266 1.2812 -1.1751 H 0 0 0 0 0 0 0.9804 -0.0938 -1.8513 H 0 0 0 0 0 0 -1.6832 2.8584 -0.1361 H 0 0 0 0 0 0 -0.7299 -1.3184 -1.0438 H 0 0 0 0 0 0 -3.4745 -1.1988 -1.9703 H 0 0 0 0 0 0 -1.7864 -5.3949 -0.5029 H 0 0 0 0 0 0 -1.5261 -5.0673 1.1951 H 0 0 0 0 0 0 -5.1700 -4.6176 2.0675 H 0 0 0 0 0 0 -3.5607 -4.6861 2.7415 H 0 0 0 0 0 0 -1.8056 -2.9060 2.1266 H 0 0 0 0 0 0 -2.2812 -1.5182 1.1776 H 0 0 0 0 0 0 -5.8607 -2.7132 0.5401 H 0 0 0 0 0 0 -4.7508 -1.4151 0.1838 H 0 0 0 0 0 0 -4.8528 -2.9813 -1.7771 H 0 0 0 0 0 0 -4.1473 -5.3568 -1.4895 H 0 0 0 0 0 0 -5.5236 -5.0255 -0.4656 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 3 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 43 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 29 1 0 0 0 19 20 2 0 0 0 20 27 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC03573977 > 22_S_21_30_24_23 > 25_R_27_28_24_26 > 64.4617 > 7.31138e-05 > 1 > 22_S_21_30_24_23 > 25_R_27_28_24_26 > 29_S_19_28_30_55 > 22_S_21_30_24_23 > 25_R_27_28_24_26 > 29_S_19_28_30_55 > ZINC03573977-995 $$$$ ZINC03574048 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.2917 1.5619 -0.4583 C 0 0 0 0 0 0 -0.1739 1.1094 -0.5495 C 0 0 0 0 0 0 -0.2944 -0.3507 -0.6922 N 0 0 0 0 0 0 -0.0989 -1.1671 0.5164 C 0 0 0 0 0 0 -1.4440 -1.4301 1.2024 C 0 0 0 0 0 0 -0.3499 -1.0939 -2.2599 S 0 0 0 0 0 0 -0.8049 -2.4791 -2.0710 O 0 0 0 0 0 0 -1.0736 -0.1790 -3.1553 O 0 0 0 0 0 0 1.3730 -1.1333 -2.7556 C 0 0 0 0 0 0 1.8311 -0.2721 -3.7719 C 0 0 0 0 0 0 3.1905 -0.2906 -4.1418 C 0 0 0 0 0 0 4.0841 -1.1729 -3.4999 C 0 0 0 0 0 0 3.6218 -2.0531 -2.4916 C 0 0 0 0 0 0 2.2602 -2.0209 -2.1189 C 0 0 0 0 0 0 4.5582 -2.9824 -1.7787 C 0 0 0 0 0 0 4.3920 -3.2714 -0.5937 O 0 0 0 0 0 0 5.5351 -3.5170 -2.5215 N 0 0 0 0 0 0 6.4371 -4.4141 -1.9619 N 0 0 0 0 0 0 7.3614 -5.1054 -2.7231 C 0 0 0 0 0 0 8.2096 -6.0448 -2.2669 C 0 0 0 0 0 0 8.2728 -6.5052 -0.8164 C 0 0 0 0 0 0 8.1344 -8.0337 -0.7169 C 0 0 0 0 0 0 9.1577 -8.7537 -1.6111 C 0 0 0 0 0 0 9.0500 -8.2812 -3.0705 C 0 0 0 0 0 0 9.1940 -6.7541 -3.1810 C 0 0 0 0 0 0 1.8056 1.1152 0.3924 H 0 0 0 0 0 0 1.8489 1.3050 -1.3580 H 0 0 0 0 0 0 1.3491 2.6442 -0.3408 H 0 0 0 0 0 0 -0.6630 1.5976 -1.3936 H 0 0 0 0 0 0 -0.7196 1.4283 0.3391 H 0 0 0 0 0 0 0.3616 -2.1180 0.2487 H 0 0 0 0 0 0 0.5867 -0.6745 1.2052 H 0 0 0 0 0 0 -1.3136 -2.0489 2.0902 H 0 0 0 0 0 0 -1.9238 -0.5011 1.5103 H 0 0 0 0 0 0 -2.1272 -1.9534 0.5319 H 0 0 0 0 0 0 1.1385 0.4031 -4.2538 H 0 0 0 0 0 0 3.5470 0.3779 -4.9127 H 0 0 0 0 0 0 5.1277 -1.1570 -3.7812 H 0 0 0 0 0 0 1.8888 -2.6790 -1.3468 H 0 0 0 0 0 0 5.6356 -3.3246 -3.5061 H 0 0 0 0 0 0 6.2809 -4.6374 -0.9833 H 0 0 0 0 0 0 7.3683 -4.8239 -3.7669 H 0 0 0 0 0 0 9.2338 -6.1958 -0.4039 H 0 0 0 0 0 0 7.5078 -6.0254 -0.2068 H 0 0 0 0 0 0 7.1253 -8.3256 -1.0114 H 0 0 0 0 0 0 8.2563 -8.3516 0.3191 H 0 0 0 0 0 0 9.0056 -9.8324 -1.5567 H 0 0 0 0 0 0 10.1657 -8.5658 -1.2387 H 0 0 0 0 0 0 8.0856 -8.5850 -3.4804 H 0 0 0 0 0 0 9.8109 -8.7719 -3.6785 H 0 0 0 0 0 0 9.0547 -6.4368 -4.2152 H 0 0 0 0 0 0 10.2035 -6.4560 -2.8954 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 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 38 1 0 0 0 13 14 1 0 0 0 13 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 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 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 M END > ZINC03574048 > 6.34478 > 0.000113138 > 1 > ZINC03574048-996 $$$$ ZINC03576667 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -8.5136 0.6533 -0.2274 C 0 0 0 0 0 0 -7.0285 0.4926 -0.1542 C 0 0 0 0 0 0 -6.0371 1.4310 -0.2162 C 0 0 0 0 0 0 -4.8002 0.7449 -0.0940 C 0 0 0 0 0 0 -5.0406 -0.5990 0.0386 C 0 0 0 0 0 0 -6.4247 -0.7514 0.0003 N 0 0 0 0 0 0 -7.1179 -1.9723 0.1110 C 0 0 0 0 0 0 -7.2571 -2.8119 -1.0137 C 0 0 0 0 0 0 -7.9365 -4.0419 -0.8961 C 0 0 0 0 0 0 -8.4670 -4.4341 0.3501 C 0 0 0 0 0 0 -8.3127 -3.5914 1.4695 C 0 0 0 0 0 0 -7.6558 -2.3538 1.3535 C 0 0 0 0 0 0 -8.9626 -4.0874 3.0596 S 0 0 0 0 0 0 -9.2919 -2.8743 3.8214 O 0 0 0 0 0 0 -9.9721 -5.1331 2.8400 O 0 0 0 0 0 0 -7.6150 -4.8356 3.8443 N 0 0 0 0 0 0 -7.1737 -6.1681 3.3986 C 0 0 0 0 0 0 -5.9275 -6.0622 2.5010 C 0 0 0 0 0 0 -4.9059 -5.3350 3.1707 O 0 0 0 0 0 0 -5.2995 -4.0010 3.4672 C 0 0 0 0 0 0 -6.5329 -3.9964 4.3912 C 0 0 0 0 0 0 -4.0999 -1.7602 0.2038 C 0 0 0 0 0 0 -3.4976 1.4269 -0.1104 C 0 0 0 0 0 0 -2.3889 0.7905 0.0154 N 0 0 0 0 0 0 -1.2434 1.5119 -0.0119 N 0 0 0 0 0 0 -0.0207 0.9743 0.1083 C 0 0 0 0 0 0 0.1740 -0.2325 0.2549 O 0 0 0 0 0 0 1.0922 1.9693 0.0489 C 0 0 0 0 0 0 2.3900 1.5279 -0.5980 C 0 0 0 0 0 0 2.3175 1.6982 0.8989 C 0 0 0 0 0 0 -8.9335 0.0469 -1.0303 H 0 0 0 0 0 0 -8.9850 0.3525 0.7086 H 0 0 0 0 0 0 -8.7846 1.6918 -0.4180 H 0 0 0 0 0 0 -6.1876 2.4944 -0.3342 H 0 0 0 0 0 0 -6.8399 -2.5080 -1.9636 H 0 0 0 0 0 0 -8.0472 -4.6831 -1.7589 H 0 0 0 0 0 0 -8.9884 -5.3749 0.4561 H 0 0 0 0 0 0 -7.5528 -1.7129 2.2170 H 0 0 0 0 0 0 -6.9375 -6.7664 4.2792 H 0 0 0 0 0 0 -7.9815 -6.6872 2.8817 H 0 0 0 0 0 0 -6.1616 -5.5854 1.5490 H 0 0 0 0 0 0 -5.5524 -7.0588 2.2669 H 0 0 0 0 0 0 -5.4920 -3.4602 2.5419 H 0 0 0 0 0 0 -4.4687 -3.4903 3.9547 H 0 0 0 0 0 0 -6.8844 -2.9786 4.5637 H 0 0 0 0 0 0 -6.2526 -4.3926 5.3677 H 0 0 0 0 0 0 -3.5133 -1.6499 1.1162 H 0 0 0 0 0 0 -4.6088 -2.7212 0.2551 H 0 0 0 0 0 0 -3.3995 -1.8061 -0.6305 H 0 0 0 0 0 0 -3.5002 2.5109 -0.2341 H 0 0 0 0 0 0 -1.3463 2.5070 -0.1301 H 0 0 0 0 0 0 0.8103 3.0122 -0.0834 H 0 0 0 0 0 0 2.4537 0.5104 -0.9818 H 0 0 0 0 0 0 2.9351 2.2722 -1.1743 H 0 0 0 0 0 0 2.8132 2.5586 1.3430 H 0 0 0 0 0 0 2.3333 0.7934 1.5053 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 23 1 0 0 0 5 6 1 0 0 0 5 22 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 13 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 15 2 0 0 0 13 16 1 0 0 0 16 21 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 1 0 0 0 18 41 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 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03576667 > -2.63469 > 0.000116722 > 1 > ZINC03576667-997 $$$$ ZINC03590727 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -0.0921 2.3183 -0.1598 C 0 0 0 0 0 0 -1.1394 2.4468 0.9185 C 0 0 0 0 0 0 -0.7946 2.7130 2.2211 C 0 0 0 0 0 0 -2.1910 2.8601 3.2367 S 0 0 0 0 0 0 -3.2871 2.5491 1.9069 C 0 0 0 0 0 0 -2.5717 2.3305 0.7373 C 0 0 0 0 0 0 -3.2494 2.0258 -0.5371 C 0 0 0 0 0 0 -4.4387 2.2693 -0.7740 O 0 0 0 0 0 0 -2.4642 1.4123 -1.4454 O 0 0 0 0 0 0 -2.9358 1.0869 -2.7527 C 0 0 0 0 0 0 -2.9533 2.3311 -3.6526 C 0 0 0 0 0 0 -2.0245 2.5177 -4.4347 O 0 0 0 0 0 0 -4.0016 3.1595 -3.5022 N 0 0 0 0 0 0 -4.2915 4.3794 -4.1718 C 0 0 0 0 0 0 -5.1831 5.2673 -3.5374 C 0 0 0 0 0 0 -5.5418 6.4911 -4.1333 C 0 0 0 0 0 0 -4.9995 6.8244 -5.3993 C 0 0 0 0 0 0 -4.1117 5.9394 -6.0609 C 0 0 0 0 0 0 -3.7689 4.7222 -5.4404 C 0 0 0 0 0 0 -3.5500 6.1833 -7.2961 O 0 0 0 0 0 0 -3.8422 7.4137 -7.9415 C 0 0 0 0 0 0 -6.4149 7.2892 -3.4254 O 0 0 0 0 0 0 -6.7806 8.5451 -3.9785 C 0 0 0 0 0 0 -4.6456 2.5420 2.0410 N 0 0 0 0 0 0 -5.4086 2.5957 3.1467 C 0 0 0 0 0 0 -4.9890 2.6215 4.3000 O 0 0 0 0 0 0 -6.9116 2.6017 2.9057 C 0 0 0 0 0 0 0.5689 2.8869 2.8082 C 0 0 0 0 0 0 0.0294 1.2806 -0.4708 H 0 0 0 0 0 0 0.8865 2.6711 0.1637 H 0 0 0 0 0 0 -0.3514 2.9051 -1.0415 H 0 0 0 0 0 0 -2.2582 0.3500 -3.1849 H 0 0 0 0 0 0 -3.9213 0.6184 -2.7235 H 0 0 0 0 0 0 -4.6148 2.9218 -2.7330 H 0 0 0 0 0 0 -5.6012 5.0221 -2.5718 H 0 0 0 0 0 0 -5.2683 7.7570 -5.8660 H 0 0 0 0 0 0 -3.1000 4.0582 -5.9675 H 0 0 0 0 0 0 -3.5158 8.2654 -7.3432 H 0 0 0 0 0 0 -3.3096 7.4560 -8.8916 H 0 0 0 0 0 0 -4.9073 7.5078 -8.1570 H 0 0 0 0 0 0 -5.9105 9.1879 -4.1188 H 0 0 0 0 0 0 -7.3006 8.4255 -4.9299 H 0 0 0 0 0 0 -7.4592 9.0551 -3.2948 H 0 0 0 0 0 0 -5.1555 2.4868 1.1703 H 0 0 0 0 0 0 -7.2220 1.6873 2.4005 H 0 0 0 0 0 0 -7.4471 2.6648 3.8536 H 0 0 0 0 0 0 -7.1985 3.4586 2.2964 H 0 0 0 0 0 0 1.0511 3.7807 2.4121 H 0 0 0 0 0 0 0.5212 2.9886 3.8928 H 0 0 0 0 0 0 1.2021 2.0282 2.5846 H 0 0 0 0 0 0 1 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 24 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 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 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 22 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 19 37 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 23 1 0 0 0 23 41 1 0 0 0 23 42 1 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 27 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 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03590727 > 5.486 > 0.000117109 > 1 > ZINC03590727-998 $$$$ ZINC03594109 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -4.9227 3.7804 0.7163 C 0 0 0 0 0 0 -3.9531 2.6316 1.0062 C 0 0 0 0 0 0 -2.6615 3.1626 1.2482 O 0 0 0 0 0 0 -1.6379 2.3292 1.5262 C 0 0 0 0 0 0 -1.7758 1.1035 1.5888 O 0 0 0 0 0 0 -0.3306 3.0438 1.7511 C 0 0 0 0 0 0 -0.3350 4.4596 1.8547 C 0 0 0 0 0 0 0.8497 5.1817 2.0814 C 0 0 0 0 0 0 2.0672 4.4990 2.2170 C 0 0 0 0 0 0 2.0996 3.0982 2.1162 C 0 0 0 0 0 0 0.9185 2.3536 1.8680 C 0 0 0 0 0 0 0.9563 0.9288 1.7726 N 0 0 0 0 0 0 1.9690 0.1023 1.4641 C 0 0 0 0 0 0 3.1192 0.4649 1.2154 O 0 0 0 0 0 0 1.6052 -1.3849 1.4225 C 0 0 0 0 0 0 2.7149 -2.1808 0.8975 N 0 0 0 0 0 0 3.6036 -2.8216 1.6568 C 0 0 0 0 0 0 3.6569 -2.8284 2.8866 O 0 0 0 0 0 0 4.5491 -3.6094 0.7534 C 0 0 2 0 0 0 3.9046 -3.3194 -0.5145 N 0 0 0 0 0 0 2.8573 -2.5019 -0.3923 C 0 0 0 0 0 0 2.1403 -2.1375 -1.3196 O 0 0 0 0 0 0 4.4834 -5.1159 1.0779 C 0 0 0 0 0 0 5.9857 -3.0254 0.8328 C 0 0 0 0 0 0 7.0888 -3.7205 -0.0048 C 0 0 0 0 0 0 6.8755 -3.6112 -1.5244 C 0 0 0 0 0 0 8.4678 -3.1538 0.3691 C 0 0 0 0 0 0 -4.6073 4.3478 -0.1596 H 0 0 0 0 0 0 -5.9267 3.4014 0.5252 H 0 0 0 0 0 0 -4.9798 4.4680 1.5604 H 0 0 0 0 0 0 -3.9187 1.9451 0.1588 H 0 0 0 0 0 0 -4.2899 2.0648 1.8755 H 0 0 0 0 0 0 -1.2533 5.0222 1.7689 H 0 0 0 0 0 0 0.8227 6.2593 2.1586 H 0 0 0 0 0 0 2.9803 5.0464 2.4007 H 0 0 0 0 0 0 3.0556 2.6126 2.2417 H 0 0 0 0 0 0 0.0499 0.4837 1.8513 H 0 0 0 0 0 0 1.3395 -1.7118 2.4291 H 0 0 0 0 0 0 0.7154 -1.5225 0.8056 H 0 0 0 0 0 0 4.2231 -3.6718 -1.4016 H 0 0 0 0 0 0 3.4547 -5.4606 1.1947 H 0 0 0 0 0 0 4.9395 -5.7177 0.2921 H 0 0 0 0 0 0 5.0053 -5.3355 2.0103 H 0 0 0 0 0 0 5.9614 -1.9626 0.5822 H 0 0 0 0 0 0 6.2926 -3.0564 1.8805 H 0 0 0 0 0 0 7.1079 -4.7793 0.2553 H 0 0 0 0 0 0 6.0120 -4.1865 -1.8541 H 0 0 0 0 0 0 6.7339 -2.5749 -1.8340 H 0 0 0 0 0 0 7.7345 -4.0031 -2.0702 H 0 0 0 0 0 0 8.6702 -3.2725 1.4342 H 0 0 0 0 0 0 9.2664 -3.6647 -0.1699 H 0 0 0 0 0 0 8.5380 -2.0906 0.1356 H 0 0 0 0 0 0 1 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 13 1 0 0 0 12 37 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 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 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03594109 > 19_S_20_17_24_23 > -18.8164 > 8.35329e-05 > 1 > 19_S_20_17_24_23 > 19_S_20_17_24_23 > ZINC03594109-999 $$$$ ZINC03594110 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 9.9072 2.3433 -3.6335 C 0 0 0 0 0 0 8.6174 2.0359 -2.8679 C 0 0 0 0 0 0 7.5710 1.8011 -3.7945 O 0 0 0 0 0 0 6.3331 1.5102 -3.3446 C 0 0 0 0 0 0 6.0639 1.4297 -2.1418 O 0 0 0 0 0 0 5.3315 1.2950 -4.4496 C 0 0 0 0 0 0 5.7979 1.2143 -5.7880 C 0 0 0 0 0 0 4.9148 0.9975 -6.8601 C 0 0 0 0 0 0 3.5422 0.8491 -6.6137 C 0 0 0 0 0 0 3.0543 0.9272 -5.2988 C 0 0 0 0 0 0 3.9265 1.1650 -4.2061 C 0 0 0 0 0 0 3.4258 1.2372 -2.8702 N 0 0 0 0 0 0 2.1966 1.5289 -2.4142 C 0 0 0 0 0 0 1.2254 1.7812 -3.1280 O 0 0 0 0 0 0 2.0567 1.5467 -0.8893 C 0 0 0 0 0 0 0.7309 2.0182 -0.4895 N 0 0 0 0 0 0 -0.2869 1.2139 -0.1806 C 0 0 0 0 0 0 -0.3001 -0.0162 -0.2237 O 0 0 0 0 0 0 -1.4584 2.0708 0.2860 C 0 0 1 0 0 0 -0.8156 3.3704 0.2209 N 0 0 0 0 0 0 0.4474 3.2949 -0.2060 C 0 0 0 0 0 0 1.2150 4.2491 -0.2915 O 0 0 0 0 0 0 -2.6084 1.9876 -0.7375 C 0 0 0 0 0 0 -1.9596 1.7242 1.7182 C 0 0 0 0 0 0 -1.0661 2.0873 2.9368 C 0 0 0 0 0 0 -1.8942 2.0227 4.2306 C 0 0 0 0 0 0 0.1800 1.1951 3.0843 C 0 0 0 0 0 0 9.7895 3.2273 -4.2606 H 0 0 0 0 0 0 10.7316 2.5293 -2.9451 H 0 0 0 0 0 0 10.1899 1.5094 -4.2764 H 0 0 0 0 0 0 8.3565 2.8730 -2.2186 H 0 0 0 0 0 0 8.7556 1.1585 -2.2343 H 0 0 0 0 0 0 6.8488 1.3105 -6.0191 H 0 0 0 0 0 0 5.2922 0.9378 -7.8711 H 0 0 0 0 0 0 2.8586 0.6730 -7.4316 H 0 0 0 0 0 0 1.9931 0.7924 -5.1532 H 0 0 0 0 0 0 4.1382 1.1530 -2.1552 H 0 0 0 0 0 0 2.8312 2.1868 -0.4633 H 0 0 0 0 0 0 2.2386 0.5415 -0.5055 H 0 0 0 0 0 0 -1.2504 4.2340 0.5007 H 0 0 0 0 0 0 -3.0856 1.0068 -0.7082 H 0 0 0 0 0 0 -3.3766 2.7350 -0.5392 H 0 0 0 0 0 0 -2.2544 2.1429 -1.7586 H 0 0 0 0 0 0 -2.9151 2.2336 1.8500 H 0 0 0 0 0 0 -2.2057 0.6613 1.7607 H 0 0 0 0 0 0 -0.7308 3.1205 2.8389 H 0 0 0 0 0 0 -2.2708 1.0153 4.4121 H 0 0 0 0 0 0 -1.2995 2.3145 5.0970 H 0 0 0 0 0 0 -2.7518 2.6951 4.1890 H 0 0 0 0 0 0 -0.0826 0.1365 3.0721 H 0 0 0 0 0 0 0.9087 1.3688 2.2948 H 0 0 0 0 0 0 0.6961 1.3941 4.0242 H 0 0 0 0 0 0 1 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 13 1 0 0 0 12 37 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 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 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03594110 > 19_R_20_17_24_23 > -20.1295 > 0.000137232 > 1 > 19_R_20_17_24_23 > 19_R_20_17_24_23 > ZINC03594110-1000 $$$$ ZINC03596588 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.3102 1.0285 -10.1239 C 0 0 0 0 0 0 -5.1060 0.9212 -8.6465 C 0 0 0 0 0 0 -3.9454 0.8693 -7.9330 C 0 0 0 0 0 0 -4.2655 0.7718 -6.5498 C 0 0 0 0 0 0 -5.6382 0.7529 -6.4500 C 0 0 0 0 0 0 -6.1582 0.8614 -7.7412 N 0 0 0 0 0 0 -7.5724 0.8999 -8.0996 C 0 0 0 0 0 0 -8.1517 -0.5100 -8.2740 C 0 0 0 0 0 0 -9.5226 -0.4068 -8.6258 O 0 0 0 0 0 0 -10.1355 -1.6730 -8.8005 C 0 0 0 0 0 0 -6.5241 0.6493 -5.2385 C 0 0 0 0 0 0 -3.3387 0.7059 -5.3873 C 0 0 0 0 0 0 -3.7216 0.6730 -4.2149 O 0 0 0 0 0 0 -1.8409 0.6845 -5.7202 C 0 0 0 0 0 0 -1.0339 0.5846 -4.5004 N 0 0 0 0 0 0 -0.6278 1.6338 -3.7835 C 0 0 0 0 0 0 -0.7624 2.8233 -4.0655 O 0 0 0 0 0 0 0.0465 1.1241 -2.5219 C 0 0 2 0 0 0 1.1025 1.3963 -2.5351 H 0 0 0 0 0 0 -0.1144 -0.3016 -2.7408 N 0 0 0 0 0 0 -0.7491 -0.5699 -3.8840 C 0 0 0 0 0 0 -1.0124 -1.6979 -4.2886 O 0 0 0 0 0 0 -0.6516 1.6178 -1.2392 C 0 0 0 0 0 0 -0.0734 1.0063 0.0465 C 0 0 0 0 0 0 -0.7461 1.5589 1.2873 C 0 0 0 0 0 0 -0.1778 2.6503 1.9772 C 0 0 0 0 0 0 -0.8078 3.1650 3.1270 C 0 0 0 0 0 0 -2.0081 2.5918 3.5897 C 0 0 0 0 0 0 -2.5793 1.5041 2.9012 C 0 0 0 0 0 0 -1.9499 0.9886 1.7515 C 0 0 0 0 0 0 -5.9664 0.2391 -10.4904 H 0 0 0 0 0 0 -5.7487 1.9911 -10.3878 H 0 0 0 0 0 0 -4.3615 0.9411 -10.6537 H 0 0 0 0 0 0 -2.9563 0.9046 -8.3662 H 0 0 0 0 0 0 -8.1233 1.4548 -7.3409 H 0 0 0 0 0 0 -7.6973 1.4698 -9.0195 H 0 0 0 0 0 0 -7.6052 -1.0447 -9.0523 H 0 0 0 0 0 0 -8.0434 -1.0799 -7.3500 H 0 0 0 0 0 0 -11.1834 -1.5391 -9.0696 H 0 0 0 0 0 0 -9.6538 -2.2391 -9.5990 H 0 0 0 0 0 0 -10.0975 -2.2611 -7.8825 H 0 0 0 0 0 0 -6.5500 1.5974 -4.7013 H 0 0 0 0 0 0 -7.5479 0.3694 -5.4773 H 0 0 0 0 0 0 -6.1532 -0.1106 -4.5508 H 0 0 0 0 0 0 -1.5872 1.5901 -6.2726 H 0 0 0 0 0 0 -1.6353 -0.1595 -6.3797 H 0 0 0 0 0 0 0.1946 -1.0172 -2.1033 H 0 0 0 0 0 0 -1.7227 1.4118 -1.2925 H 0 0 0 0 0 0 -0.5618 2.7045 -1.1864 H 0 0 0 0 0 0 -0.1912 -0.0778 0.0402 H 0 0 0 0 0 0 0.9988 1.1982 0.1046 H 0 0 0 0 0 0 0.7405 3.0992 1.6272 H 0 0 0 0 0 0 -0.3712 4.0014 3.6533 H 0 0 0 0 0 0 -2.4920 2.9879 4.4708 H 0 0 0 0 0 0 -3.5020 1.0663 3.2535 H 0 0 0 0 0 0 -2.3973 0.1571 1.2261 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 12 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 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 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 14 46 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 20 1 0 0 0 18 23 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 54 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03596588 > 18_R_20_16_23_19 > -10.3921 > 6.82656e-05 > 1 > 18_R_20_16_23_19 > 18_R_20_16_23_19 > ZINC03596588-1001 $$$$ ZINC03605829 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.6828 -0.3005 4.2669 C 0 0 0 0 0 0 1.3474 0.8922 3.5742 C 0 0 0 0 0 0 0.6091 1.2259 2.4128 O 0 0 0 0 0 0 1.0137 2.2534 1.6452 C 0 0 0 0 0 0 2.0094 2.9462 1.8715 O 0 0 0 0 0 0 0.1498 2.4786 0.4814 C 0 0 0 0 0 0 0.1852 3.4585 -0.4902 C 0 0 0 0 0 0 -0.8686 3.1837 -1.4343 C 0 0 0 0 0 0 -1.3775 3.7019 -2.6503 C 0 0 0 0 0 0 -2.4839 3.1046 -3.2950 C 0 0 0 0 0 0 -3.1068 1.9662 -2.7427 C 0 0 0 0 0 0 -2.6180 1.4183 -1.5417 C 0 0 0 0 0 0 -1.5172 2.0297 -0.9194 C 0 0 0 0 0 0 -0.8948 1.6167 0.2414 O 0 0 0 0 0 0 1.1562 4.5016 -0.5379 N 0 0 0 0 0 0 0.9984 5.7525 -0.9968 C 0 0 0 0 0 0 -0.0548 6.1775 -1.4700 O 0 0 0 0 0 0 2.2211 6.6662 -0.8777 C 0 0 0 0 0 0 1.8342 8.0076 -1.1306 O 0 0 0 0 0 0 2.7487 8.9845 -1.0882 C 0 0 0 0 0 0 3.9394 8.8067 -0.8310 O 0 0 0 0 0 0 2.1711 10.3006 -1.3840 C 0 0 0 0 0 0 2.6925 11.5701 -1.4329 C 0 0 0 0 0 0 1.6209 12.4613 -1.7964 C 0 0 0 0 0 0 0.4839 11.7056 -1.9392 C 0 0 0 0 0 0 0.8347 10.3997 -1.6898 N 0 0 0 0 0 0 0.2230 9.5923 -1.7164 H 0 0 0 0 0 0 -0.9203 12.0729 -2.2916 C 0 0 0 0 0 0 1.6971 13.9604 -1.9952 C 0 0 1 0 0 0 0.8203 14.2729 -2.5638 H 0 0 0 0 0 0 1.7162 14.7166 -0.6641 C 0 0 0 0 0 0 2.8275 14.3284 -2.7476 O 0 0 0 0 0 0 4.1304 11.9429 -1.1542 C 0 0 0 0 0 0 1.2300 -0.5812 5.1668 H 0 0 0 0 0 0 -0.3410 -0.0640 4.5580 H 0 0 0 0 0 0 0.6526 -1.1692 3.6088 H 0 0 0 0 0 0 2.3748 0.6450 3.3025 H 0 0 0 0 0 0 1.3827 1.7480 4.2500 H 0 0 0 0 0 0 -0.9167 4.5744 -3.0871 H 0 0 0 0 0 0 -2.8573 3.5269 -4.2183 H 0 0 0 0 0 0 -3.9540 1.5157 -3.2420 H 0 0 0 0 0 0 -3.0712 0.5434 -1.1015 H 0 0 0 0 0 0 2.0218 4.3213 -0.0465 H 0 0 0 0 0 0 2.6460 6.5777 0.1241 H 0 0 0 0 0 0 2.9766 6.3445 -1.5968 H 0 0 0 0 0 0 -0.9888 12.3778 -3.3360 H 0 0 0 0 0 0 -1.6036 11.2366 -2.1406 H 0 0 0 0 0 0 -1.2690 12.9015 -1.6748 H 0 0 0 0 0 0 2.5837 14.4462 -0.0629 H 0 0 0 0 0 0 1.7447 15.7942 -0.8255 H 0 0 0 0 0 0 0.8253 14.4906 -0.0781 H 0 0 0 0 0 0 2.9090 13.6919 -3.4423 H 0 0 0 0 0 0 4.7589 11.6778 -2.0041 H 0 0 0 0 0 0 4.2428 13.0093 -0.9653 H 0 0 0 0 0 0 4.5003 11.4133 -0.2763 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 5 2 0 0 0 4 6 1 0 0 0 6 14 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 14 1 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 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 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 33 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 29 32 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 32 52 1 0 0 0 33 53 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 M END > ZINC03605829 > 29_R_32_24_31_30 > 8.5721 > 9.57856e-05 > 1 > 29_R_32_24_31_30 > 29_R_32_24_31_30 > ZINC03605829-1002 $$$$ ZINC03605833 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 5.4052 -5.8456 1.4552 C 0 0 0 0 0 0 4.0673 -6.5466 1.4495 C 0 0 0 0 0 0 3.8171 -7.9095 1.8354 C 0 0 0 0 0 0 2.4682 -8.1350 1.7018 C 0 0 0 0 0 0 1.9109 -6.9697 1.2300 N 0 0 0 0 0 0 0.9330 -6.8155 1.0270 H 0 0 0 0 0 0 2.8685 -5.9980 1.0649 C 0 0 0 0 0 0 2.4836 -4.6745 0.5624 C 0 0 0 0 0 0 3.2802 -3.7442 0.4374 O 0 0 0 0 0 0 1.1725 -4.6013 0.2354 O 0 0 0 0 0 0 0.6157 -3.3704 -0.2244 C 0 0 1 0 0 0 1.2743 -2.9664 -0.9932 H 0 0 0 0 0 0 -0.7573 -3.6988 -0.8356 C 0 0 0 0 0 0 0.4868 -2.3692 0.9447 C 0 0 0 0 0 0 -0.0004 -2.7636 2.0077 O 0 0 0 0 0 0 1.0171 -0.9822 0.7720 C 0 0 0 0 0 0 1.5361 -0.3488 1.9238 C 0 0 0 0 0 0 2.0523 0.9574 1.8675 C 0 0 0 0 0 0 2.0456 1.6689 0.6472 C 0 0 0 0 0 0 1.5043 1.0501 -0.4952 C 0 0 0 0 0 0 0.9756 -0.2670 -0.4561 C 0 0 0 0 0 0 0.4022 -0.8654 -1.5608 O 0 0 0 0 0 0 0.3826 -0.1582 -2.7936 C 0 0 0 0 0 0 2.5299 2.9497 0.4926 O 0 0 0 0 0 0 3.0975 3.5922 1.6249 C 0 0 0 0 0 0 1.6246 -9.3389 1.9664 C 0 0 0 0 0 0 4.8585 -8.8999 2.3207 C 0 0 1 0 0 0 5.8076 -8.6497 1.8456 H 0 0 0 0 0 0 5.0157 -8.8315 3.8424 C 0 0 0 0 0 0 4.5589 -10.2348 1.9670 O 0 0 0 0 0 0 6.1169 -6.3464 2.1099 H 0 0 0 0 0 0 5.8191 -5.8193 0.4473 H 0 0 0 0 0 0 5.3004 -4.8200 1.8094 H 0 0 0 0 0 0 -0.6540 -4.3856 -1.6751 H 0 0 0 0 0 0 -1.4141 -4.1644 -0.0998 H 0 0 0 0 0 0 -1.2562 -2.8016 -1.2014 H 0 0 0 0 0 0 1.5516 -0.8763 2.8679 H 0 0 0 0 0 0 2.4466 1.3881 2.7752 H 0 0 0 0 0 0 1.5025 1.6316 -1.4036 H 0 0 0 0 0 0 -0.0857 -0.7803 -3.5562 H 0 0 0 0 0 0 -0.1994 0.7613 -2.7177 H 0 0 0 0 0 0 1.3914 0.0767 -3.1360 H 0 0 0 0 0 0 2.3638 3.7156 2.4226 H 0 0 0 0 0 0 3.9582 3.0412 2.0065 H 0 0 0 0 0 0 3.4430 4.5857 1.3392 H 0 0 0 0 0 0 1.8909 -9.7917 2.9215 H 0 0 0 0 0 0 0.5639 -9.0909 1.9972 H 0 0 0 0 0 0 1.7774 -10.0896 1.1908 H 0 0 0 0 0 0 4.0823 -9.0892 4.3439 H 0 0 0 0 0 0 5.7900 -9.5102 4.1992 H 0 0 0 0 0 0 5.2882 -7.8237 4.1570 H 0 0 0 0 0 0 5.3003 -10.7760 2.1852 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 27 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 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 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 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 24 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 40 1 0 0 0 23 41 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 25 45 1 0 0 0 26 46 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 27 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03605833 > 11_S_10_14_13_12 > 27_R_30_3_29_28 > 14.0059 > 7.04567e-05 > 1 > 11_S_10_14_13_12 > 27_R_30_3_29_28 > 11_S_10_14_13_12 > 27_R_30_3_29_28 > ZINC03605833-1003 $$$$ ZINC03605834 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 5.5308 -5.8485 1.2226 C 0 0 0 0 0 0 4.1893 -6.5323 1.3454 C 0 0 0 0 0 0 3.9596 -7.8707 1.8169 C 0 0 0 0 0 0 2.6073 -8.1070 1.7528 C 0 0 0 0 0 0 2.0221 -6.9541 1.2843 N 0 0 0 0 0 0 1.0332 -6.8013 1.1389 H 0 0 0 0 0 0 2.9673 -5.9882 1.0339 C 0 0 0 0 0 0 2.5479 -4.6738 0.5342 C 0 0 0 0 0 0 3.3276 -3.7356 0.3705 O 0 0 0 0 0 0 1.2242 -4.6188 0.2595 O 0 0 0 0 0 0 0.6332 -3.3962 -0.1798 C 0 0 1 0 0 0 1.2557 -2.9839 -0.9738 H 0 0 0 0 0 0 -0.7580 -3.7451 -0.7362 C 0 0 0 0 0 0 0.5360 -2.3962 0.9934 C 0 0 0 0 0 0 0.1062 -2.8010 2.0771 O 0 0 0 0 0 0 1.0277 -0.9978 0.7977 C 0 0 0 0 0 0 1.5741 -0.3493 1.9284 C 0 0 0 0 0 0 2.0582 0.9680 1.8506 C 0 0 0 0 0 0 1.9909 1.6756 0.6300 C 0 0 0 0 0 0 1.4225 1.0414 -0.4906 C 0 0 0 0 0 0 0.9255 -0.2871 -0.4296 C 0 0 0 0 0 0 0.3266 -0.9012 -1.5119 O 0 0 0 0 0 0 0.2424 -0.1961 -2.7432 C 0 0 0 0 0 0 2.4402 2.9665 0.4551 O 0 0 0 0 0 0 3.0340 3.6251 1.5645 C 0 0 0 0 0 0 1.7790 -9.3054 2.0868 C 0 0 0 0 0 0 5.0213 -8.8402 2.2933 C 0 0 2 0 0 0 5.8905 -8.2682 2.6193 H 0 0 0 0 0 0 5.4427 -9.8089 1.1857 C 0 0 0 0 0 0 4.5837 -9.5900 3.4020 O 0 0 0 0 0 0 5.7439 -5.2732 2.1235 H 0 0 0 0 0 0 6.3313 -6.5723 1.0739 H 0 0 0 0 0 0 5.5454 -5.1686 0.3708 H 0 0 0 0 0 0 -1.2842 -2.8557 -1.0824 H 0 0 0 0 0 0 -0.6780 -4.4310 -1.5790 H 0 0 0 0 0 0 -1.3786 -4.2193 0.0251 H 0 0 0 0 0 0 1.6361 -0.8732 2.8726 H 0 0 0 0 0 0 2.4755 1.4101 2.7424 H 0 0 0 0 0 0 1.3749 1.6202 -1.3995 H 0 0 0 0 0 0 -0.2404 -0.8299 -3.4869 H 0 0 0 0 0 0 -0.3579 0.7095 -2.6450 H 0 0 0 0 0 0 1.2312 0.0622 -3.1247 H 0 0 0 0 0 0 3.3463 4.6252 1.2642 H 0 0 0 0 0 0 2.3272 3.7343 2.3882 H 0 0 0 0 0 0 3.9203 3.0948 1.9156 H 0 0 0 0 0 0 1.5273 -9.3174 3.1472 H 0 0 0 0 0 0 0.8504 -9.3213 1.5162 H 0 0 0 0 0 0 2.3192 -10.2257 1.8637 H 0 0 0 0 0 0 5.8294 -9.2665 0.3230 H 0 0 0 0 0 0 6.2237 -10.4860 1.5318 H 0 0 0 0 0 0 4.6013 -10.4134 0.8473 H 0 0 0 0 0 0 4.2138 -8.9737 4.0164 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 27 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 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 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 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 24 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 40 1 0 0 0 23 41 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 25 45 1 0 0 0 26 46 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 27 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03605834 > 11_S_10_14_13_12 > 27_S_30_3_29_28 > 11.414 > 8.48718e-05 > 1 > 11_S_10_14_13_12 > 27_S_30_3_29_28 > 11_S_10_14_13_12 > 27_S_30_3_29_28 > ZINC03605834-1004 $$$$ ZINC03605836 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.2778 0.0229 3.8057 C 0 0 0 0 0 0 -0.7596 1.0848 4.0908 C 0 0 0 0 0 0 -1.3728 1.3802 5.3599 C 0 0 0 0 0 0 -2.2683 2.4008 5.1591 C 0 0 0 0 0 0 -2.2040 2.7367 3.8272 N 0 0 0 0 0 0 -2.7497 3.4476 3.3586 H 0 0 0 0 0 0 -1.2901 1.9512 3.1669 C 0 0 0 0 0 0 -1.0668 2.1453 1.7297 C 0 0 0 0 0 0 -0.3101 1.4388 1.0641 O 0 0 0 0 0 0 -1.7630 3.1931 1.2311 O 0 0 0 0 0 0 -1.7120 3.4867 -0.1647 C 0 0 2 0 0 0 -0.6685 3.4686 -0.4790 H 0 0 0 0 0 0 -2.2856 4.9024 -0.3477 C 0 0 0 0 0 0 -2.5252 2.4423 -0.9604 C 0 0 0 0 0 0 -3.6534 2.1443 -0.5587 O 0 0 0 0 0 0 -1.8940 1.7811 -2.1430 C 0 0 0 0 0 0 -2.2714 0.4446 -2.4047 C 0 0 0 0 0 0 -1.7387 -0.2628 -3.4964 C 0 0 0 0 0 0 -0.8194 0.3652 -4.3659 C 0 0 0 0 0 0 -0.4633 1.7051 -4.1230 C 0 0 0 0 0 0 -0.9935 2.4358 -3.0272 C 0 0 0 0 0 0 -0.6842 3.7635 -2.8062 O 0 0 0 0 0 0 0.2350 4.4094 -3.6770 C 0 0 0 0 0 0 -0.2431 -0.2452 -5.4586 O 0 0 0 0 0 0 -0.5657 -1.6046 -5.7139 C 0 0 0 0 0 0 -3.1962 3.1094 6.0908 C 0 0 0 0 0 0 -1.1058 0.7087 6.6907 C 0 0 1 0 0 0 -1.4947 1.3523 7.4808 H 0 0 0 0 0 0 -1.7859 -0.6593 6.7916 C 0 0 0 0 0 0 0.2724 0.5549 6.9278 O 0 0 0 0 0 0 1.2508 0.4833 3.6364 H 0 0 0 0 0 0 0.3734 -0.6848 4.6275 H 0 0 0 0 0 0 0.0077 -0.5435 2.9144 H 0 0 0 0 0 0 -1.6918 5.6353 0.1976 H 0 0 0 0 0 0 -2.2926 5.1971 -1.3970 H 0 0 0 0 0 0 -3.3115 4.9617 0.0179 H 0 0 0 0 0 0 -2.9728 -0.0553 -1.7506 H 0 0 0 0 0 0 -2.0529 -1.2850 -3.6423 H 0 0 0 0 0 0 0.2284 2.1538 -4.8182 H 0 0 0 0 0 0 1.2109 3.9222 -3.6611 H 0 0 0 0 0 0 -0.1394 4.4409 -4.7011 H 0 0 0 0 0 0 0.3772 5.4388 -3.3484 H 0 0 0 0 0 0 -0.2759 -2.2466 -4.8809 H 0 0 0 0 0 0 -1.6304 -1.7305 -5.9149 H 0 0 0 0 0 0 -0.0221 -1.9439 -6.5955 H 0 0 0 0 0 0 -2.6389 3.7328 6.7904 H 0 0 0 0 0 0 -3.8946 3.7502 5.5520 H 0 0 0 0 0 0 -3.7818 2.3945 6.6696 H 0 0 0 0 0 0 -1.4207 -1.3453 6.0279 H 0 0 0 0 0 0 -1.6053 -1.1163 7.7645 H 0 0 0 0 0 0 -2.8642 -0.5657 6.6622 H 0 0 0 0 0 0 0.6887 1.3526 6.6371 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 27 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 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 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 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 24 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 40 1 0 0 0 23 41 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 25 45 1 0 0 0 26 46 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 27 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03605836 > 11_R_10_14_13_12 > 27_R_30_3_29_28 > 12.1704 > 0.000113374 > 1 > 11_R_10_14_13_12 > 27_R_30_3_29_28 > 11_R_10_14_13_12 > 27_R_30_3_29_28 > ZINC03605836-1005 $$$$ ZINC03606697 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -7.2822 2.3532 -2.9639 C 0 0 0 0 0 0 -6.8714 2.1149 -1.5031 C 0 0 0 0 0 0 -7.4497 0.7828 -0.9969 C 0 0 0 0 0 0 -5.3390 2.1867 -1.3515 C 0 0 0 0 0 0 -4.8564 2.2114 0.1128 C 0 0 0 0 0 0 -3.3995 2.3494 0.2027 N 0 0 0 0 0 0 -2.5426 1.2980 0.2183 C 0 0 0 0 0 0 -2.8051 0.0971 0.1633 O 0 0 0 0 0 0 -1.1775 1.8712 0.3135 C 0 0 0 0 0 0 0.0730 1.2364 0.3735 C 0 0 0 0 0 0 1.2129 2.0717 0.4693 C 0 0 0 0 0 0 1.0878 3.4941 0.4929 C 0 0 0 0 0 0 -0.1994 4.0915 0.4442 C 0 0 0 0 0 0 -1.3084 3.2348 0.3490 C 0 0 0 0 0 0 -2.7583 3.5427 0.2766 C 0 0 0 0 0 0 -3.2473 4.6716 0.2788 O 0 0 0 0 0 0 2.3014 4.3725 0.6125 C 0 0 0 0 0 0 2.2331 5.4440 1.2108 O 0 0 0 0 0 0 3.3821 3.9172 -0.0390 N 0 0 0 0 0 0 4.6976 4.4410 -0.1344 C 0 0 0 0 0 0 5.1286 5.6390 0.4817 C 0 0 0 0 0 0 6.4561 6.0783 0.3293 C 0 0 0 0 0 0 7.3750 5.3270 -0.4406 C 0 0 0 0 0 0 6.9380 4.1345 -1.0491 C 0 0 0 0 0 0 5.6039 3.6801 -0.9042 C 0 0 0 0 0 0 5.1181 2.5182 -1.4740 O 0 0 0 0 0 0 6.0029 1.7411 -2.2687 C 0 0 0 0 0 0 8.6908 5.6824 -0.6420 O 0 0 0 0 0 0 9.1600 6.8826 -0.0446 C 0 0 0 0 0 0 -6.8759 1.5847 -3.6225 H 0 0 0 0 0 0 -8.3670 2.3456 -3.0753 H 0 0 0 0 0 0 -6.9267 3.3199 -3.3225 H 0 0 0 0 0 0 -7.3095 2.9193 -0.9096 H 0 0 0 0 0 0 -7.0097 -0.0669 -1.5202 H 0 0 0 0 0 0 -7.2752 0.6435 0.0696 H 0 0 0 0 0 0 -8.5288 0.7409 -1.1489 H 0 0 0 0 0 0 -4.9812 3.0902 -1.8485 H 0 0 0 0 0 0 -4.8806 1.3491 -1.8803 H 0 0 0 0 0 0 -5.1596 1.3003 0.6304 H 0 0 0 0 0 0 -5.3361 3.0330 0.6481 H 0 0 0 0 0 0 0.1527 0.1581 0.3559 H 0 0 0 0 0 0 2.1869 1.6078 0.5392 H 0 0 0 0 0 0 -0.3269 5.1655 0.4798 H 0 0 0 0 0 0 3.2533 3.0535 -0.5431 H 0 0 0 0 0 0 4.4633 6.2438 1.0780 H 0 0 0 0 0 0 6.7418 6.9981 0.8160 H 0 0 0 0 0 0 7.6605 3.5820 -1.6288 H 0 0 0 0 0 0 5.4723 0.8691 -2.6508 H 0 0 0 0 0 0 6.3686 2.3058 -3.1274 H 0 0 0 0 0 0 6.8510 1.3803 -1.6849 H 0 0 0 0 0 0 8.6132 7.7517 -0.4130 H 0 0 0 0 0 0 9.0857 6.8423 1.0430 H 0 0 0 0 0 0 10.2107 7.0235 -0.2975 H 0 0 0 0 0 0 1 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 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 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 41 1 0 0 0 11 12 1 0 0 0 11 42 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 14 15 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 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 28 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 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03606697 > 35.1371 > 9.15525e-05 > 1 > ZINC03606697-1006 $$$$ ZINC03606987 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.2750 4.4971 -0.9349 C 0 0 0 0 0 0 -3.0628 3.3446 0.0667 C 0 0 0 0 0 0 -4.0987 2.2459 -0.2561 C 0 0 0 0 0 0 -3.3458 3.8496 1.4955 C 0 0 0 0 0 0 -1.6095 2.8446 -0.0244 C 0 0 0 0 0 0 -1.2857 1.5132 -0.3753 C 0 0 0 0 0 0 0.0551 1.0931 -0.4522 C 0 0 0 0 0 0 1.1107 1.9942 -0.1772 C 0 0 0 0 0 0 0.8003 3.3237 0.1796 C 0 0 0 0 0 0 -0.5503 3.7399 0.2492 C 0 0 0 0 0 0 1.9154 4.1654 0.4359 N 0 0 0 0 0 0 1.9743 5.4310 0.8763 C 0 0 0 0 0 0 0.9994 6.1270 1.1585 O 0 0 0 0 0 0 3.3841 6.0054 1.0317 C 0 0 0 0 0 0 3.3237 7.4169 1.4172 N 0 0 0 0 0 0 3.4034 7.8404 2.6988 C 0 0 0 0 0 0 3.4859 7.1643 3.7230 O 0 0 0 0 0 0 3.4352 9.3219 2.6454 C 0 0 0 0 0 0 3.5160 10.2634 3.6847 C 0 0 0 0 0 0 3.5562 11.6282 3.3117 C 0 0 0 0 0 0 3.5071 12.0076 1.9434 C 0 0 0 0 0 0 3.4122 11.0338 0.9159 C 0 0 0 0 0 0 3.3921 9.6858 1.3215 C 0 0 0 0 0 0 3.3698 8.4331 0.5249 C 0 0 0 0 0 0 3.4580 8.3524 -0.6981 O 0 0 0 0 0 0 3.3331 11.4330 -0.4950 N 0 3 0 0 0 0 4.1921 12.2038 -0.9077 O 0 0 0 0 0 0 2.3833 11.0264 -1.1529 O 0 5 0 0 0 0 2.4493 1.6557 -0.2354 O 0 0 0 0 0 0 2.7885 0.3230 -0.5913 C 0 0 0 0 0 0 -3.0611 4.1758 -1.9549 H 0 0 0 0 0 0 -4.3029 4.8603 -0.9139 H 0 0 0 0 0 0 -2.6321 5.3515 -0.7225 H 0 0 0 0 0 0 -4.0252 1.4065 0.4364 H 0 0 0 0 0 0 -5.1171 2.6290 -0.1824 H 0 0 0 0 0 0 -3.9774 1.8626 -1.2700 H 0 0 0 0 0 0 -2.7048 4.6871 1.7714 H 0 0 0 0 0 0 -4.3762 4.1899 1.6020 H 0 0 0 0 0 0 -3.1830 3.0605 2.2305 H 0 0 0 0 0 0 -2.0512 0.7858 -0.5950 H 0 0 0 0 0 0 0.2446 0.0674 -0.7269 H 0 0 0 0 0 0 -0.7972 4.7555 0.5103 H 0 0 0 0 0 0 2.7973 3.7041 0.2702 H 0 0 0 0 0 0 3.9243 5.4247 1.7814 H 0 0 0 0 0 0 3.9270 5.8877 0.0922 H 0 0 0 0 0 0 3.5526 9.9518 4.7199 H 0 0 0 0 0 0 3.6226 12.3897 4.0763 H 0 0 0 0 0 0 3.5335 13.0544 1.6748 H 0 0 0 0 0 0 2.3876 -0.3954 0.1251 H 0 0 0 0 0 0 2.4321 0.0744 -1.5919 H 0 0 0 0 0 0 3.8731 0.2154 -0.5925 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 29 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 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 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 22 2 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC03606987 > -33.8268 > 0.000136637 > 1 > ZINC03606987-1007 $$$$ ZINC03624474 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 5.5547 0.9001 1.7830 C 0 0 0 0 0 0 5.8319 -0.5844 1.5149 C 0 0 0 0 0 0 4.7612 -1.2257 0.6217 C 0 0 0 0 0 0 5.0219 -2.7100 0.3367 C 0 0 0 0 0 0 3.9507 -3.1692 -0.4703 O 0 0 0 0 0 0 3.9244 -4.4938 -0.8601 C 0 0 0 0 0 0 4.9437 -5.4322 -0.5676 C 0 0 0 0 0 0 4.8303 -6.7635 -1.0132 C 0 0 0 0 0 0 3.7028 -7.1682 -1.7521 C 0 0 0 0 0 0 2.6834 -6.2437 -2.0474 C 0 0 0 0 0 0 2.7949 -4.9071 -1.6000 C 0 0 0 0 0 0 1.8313 -3.8967 -1.8327 N 0 0 0 0 0 0 0.6463 -3.9124 -2.4596 C 0 0 0 0 0 0 0.1580 -4.8943 -3.0126 O 0 0 0 0 0 0 -0.1071 -2.5804 -2.4786 C 0 0 0 0 0 0 0.5307 -1.3511 -1.2822 S 0 0 0 0 0 0 -0.3372 0.0843 -1.8307 C 0 0 0 0 0 0 -1.3674 0.0625 -2.6663 N 0 0 0 0 0 0 -1.7136 1.3868 -2.8080 N 0 0 0 0 0 0 -0.9385 2.1524 -2.1007 N 0 0 0 0 0 0 -0.0452 1.3496 -1.4594 N 0 0 0 0 0 0 0.9903 1.9229 -0.5686 C 0 0 0 0 0 0 2.3993 1.5941 -1.1069 C 0 0 0 0 0 0 0.8799 3.4667 -0.4834 C 0 0 0 0 0 0 0.8278 1.3744 0.8651 C 0 0 0 0 0 0 4.5953 1.0400 2.2823 H 0 0 0 0 0 0 6.3261 1.3306 2.4223 H 0 0 0 0 0 0 5.5364 1.4732 0.8554 H 0 0 0 0 0 0 5.8852 -1.1186 2.4646 H 0 0 0 0 0 0 6.8117 -0.6896 1.0468 H 0 0 0 0 0 0 4.7070 -0.6874 -0.3252 H 0 0 0 0 0 0 3.7826 -1.1194 1.0921 H 0 0 0 0 0 0 5.0634 -3.2733 1.2704 H 0 0 0 0 0 0 5.9730 -2.8310 -0.1841 H 0 0 0 0 0 0 5.8217 -5.1548 -0.0054 H 0 0 0 0 0 0 5.6106 -7.4763 -0.7884 H 0 0 0 0 0 0 3.6163 -8.1895 -2.0940 H 0 0 0 0 0 0 1.8288 -6.5803 -2.6146 H 0 0 0 0 0 0 2.0754 -3.0064 -1.4201 H 0 0 0 0 0 0 -1.1635 -2.7642 -2.2797 H 0 0 0 0 0 0 -0.0366 -2.1759 -3.4888 H 0 0 0 0 0 0 2.5253 1.9559 -2.1283 H 0 0 0 0 0 0 3.1750 2.0600 -0.4981 H 0 0 0 0 0 0 2.6057 0.5251 -1.1112 H 0 0 0 0 0 0 -0.0892 3.7803 -0.0921 H 0 0 0 0 0 0 1.6417 3.8881 0.1732 H 0 0 0 0 0 0 1.0060 3.9347 -1.4611 H 0 0 0 0 0 0 1.0007 0.3010 0.9253 H 0 0 0 0 0 0 1.5345 1.8430 1.5509 H 0 0 0 0 0 0 -0.1750 1.5669 1.2493 H 0 0 0 0 0 0 1 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 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 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 15 41 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 21 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 M END > ZINC03624474 > 12.4385 > 6.24588e-05 > 1 > ZINC03624474-1008 $$$$ ZINC03653514 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.9892 0.8493 -1.1282 C 0 0 0 0 0 0 -0.7928 0.5935 -0.2107 C 0 0 0 0 0 0 -0.9323 1.4207 0.9342 O 0 0 0 0 0 0 -0.0823 1.2160 1.9994 C 0 0 0 0 0 0 1.1093 0.4545 1.9089 C 0 0 0 0 0 0 1.9243 0.2616 3.0399 C 0 0 0 0 0 0 1.5572 0.8215 4.2758 C 0 0 0 0 0 0 0.3792 1.5828 4.3759 C 0 0 0 0 0 0 -0.4363 1.7976 3.2411 C 0 0 0 0 0 0 -1.7199 2.6258 3.3691 C 0 0 1 0 0 0 -1.9945 3.0029 2.3832 H 0 0 0 0 0 0 -2.8860 1.7627 3.8138 C 0 0 0 0 0 0 -3.6088 2.0458 4.9184 C 0 0 0 0 0 0 -3.3362 3.1328 5.7093 O 0 0 0 0 0 0 -2.3798 4.0539 5.3434 C 0 0 0 0 0 0 -1.5877 3.8698 4.2508 C 0 0 0 0 0 0 -0.5477 4.8387 3.7978 C 0 0 0 0 0 0 -0.2344 4.9908 2.6162 O 0 0 0 0 0 0 0.0371 5.5143 4.8083 O 0 0 0 0 0 0 1.0794 6.4430 4.5458 C 0 0 0 0 0 0 2.4405 5.7356 4.5382 C 0 0 0 0 0 0 -2.3955 5.2241 6.3252 C 0 0 0 0 0 0 -2.9640 6.5068 5.7124 C 0 0 0 0 0 0 -3.4817 6.5376 4.5954 O 0 0 0 0 0 0 -2.8241 7.5598 6.5292 O 0 0 0 0 0 0 -3.2941 8.8279 6.1057 C 0 0 0 0 0 0 -3.0033 9.8623 7.1960 C 0 0 0 0 0 0 -4.6807 1.3159 5.3957 N 0 0 0 0 0 0 -3.2033 0.6421 2.9839 C 0 0 0 0 0 0 -3.5193 -0.2758 2.3490 N 0 0 0 0 0 0 -2.0321 1.8954 -1.4313 H 0 0 0 0 0 0 -1.9294 0.2385 -2.0287 H 0 0 0 0 0 0 -2.9237 0.6079 -0.6204 H 0 0 0 0 0 0 -0.7709 -0.4595 0.0755 H 0 0 0 0 0 0 0.1336 0.8276 -0.7367 H 0 0 0 0 0 0 1.4207 0.0073 0.9778 H 0 0 0 0 0 0 2.8296 -0.3219 2.9585 H 0 0 0 0 0 0 2.1781 0.6667 5.1463 H 0 0 0 0 0 0 0.1058 2.0025 5.3331 H 0 0 0 0 0 0 0.9108 6.9713 3.6059 H 0 0 0 0 0 0 1.0657 7.1982 5.3317 H 0 0 0 0 0 0 3.2468 6.4496 4.3715 H 0 0 0 0 0 0 2.6274 5.2328 5.4870 H 0 0 0 0 0 0 2.4907 4.9879 3.7456 H 0 0 0 0 0 0 -3.0198 4.9574 7.1776 H 0 0 0 0 0 0 -1.3993 5.4085 6.7240 H 0 0 0 0 0 0 -2.8021 9.1137 5.1747 H 0 0 0 0 0 0 -4.3661 8.7785 5.9085 H 0 0 0 0 0 0 -3.5014 9.5983 8.1291 H 0 0 0 0 0 0 -1.9335 9.9334 7.3932 H 0 0 0 0 0 0 -3.3549 10.8496 6.8966 H 0 0 0 0 0 0 -5.0514 0.5030 4.9195 H 0 0 0 0 0 0 -5.2001 1.6217 6.2070 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 29 1 0 0 0 13 14 1 0 0 0 13 28 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 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 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 22 46 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 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 3 0 0 0 M END > ZINC03653514 > 10_S_16_12_9_11 > 21.9739 > 5.79603e-05 > 1 > 10_S_16_12_9_11 > 10_S_16_12_9_11 > ZINC03653514-1009 $$$$ ZINC03653516 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -2.0769 7.1727 0.4134 C 0 0 0 0 0 0 -1.6576 6.7564 -0.9970 C 0 0 0 0 0 0 -1.0363 5.4830 -0.9135 O 0 0 0 0 0 0 -0.3970 4.9900 -2.0306 C 0 0 0 0 0 0 -0.5761 5.5257 -3.3304 C 0 0 0 0 0 0 0.1237 4.9916 -4.4284 C 0 0 0 0 0 0 1.0139 3.9199 -4.2420 C 0 0 0 0 0 0 1.1962 3.3773 -2.9579 C 0 0 0 0 0 0 0.4847 3.8966 -1.8514 C 0 0 0 0 0 0 0.7018 3.2994 -0.4574 C 0 0 2 0 0 0 -0.1613 3.5300 0.1683 H 0 0 0 0 0 0 1.8891 3.9500 0.2270 C 0 0 0 0 0 0 2.9612 3.2380 0.6337 C 0 0 0 0 0 0 3.0426 1.8805 0.4573 O 0 0 0 0 0 0 1.9762 1.1641 -0.0395 C 0 0 0 0 0 0 0.8298 1.7741 -0.4509 C 0 0 0 0 0 0 -0.3978 1.0540 -0.9078 C 0 0 0 0 0 0 -1.5321 1.5250 -0.8111 O 0 0 0 0 0 0 -0.1588 -0.1583 -1.4323 O 0 0 0 0 0 0 -1.2300 -0.9329 -1.9406 C 0 0 0 0 0 0 -0.6688 -2.2512 -2.4802 C 0 0 0 0 0 0 2.2906 -0.3271 0.0267 C 0 0 0 0 0 0 2.7971 -0.8681 -1.3139 C 0 0 0 0 0 0 3.1387 -0.1331 -2.2422 O 0 0 0 0 0 0 2.8092 -2.2080 -1.3431 O 0 0 0 0 0 0 3.2289 -2.8682 -2.5244 C 0 0 0 0 0 0 3.0223 -4.3757 -2.3568 C 0 0 0 0 0 0 4.0834 3.7457 1.2601 N 0 0 0 0 0 0 1.8031 5.3600 0.4489 C 0 0 0 0 0 0 1.7894 6.4986 0.6698 N 0 0 0 0 0 0 -2.5643 8.1474 0.4049 H 0 0 0 0 0 0 -2.7715 6.4510 0.8432 H 0 0 0 0 0 0 -1.2093 7.2372 1.0710 H 0 0 0 0 0 0 -0.9663 7.4957 -1.4055 H 0 0 0 0 0 0 -2.5341 6.7088 -1.6445 H 0 0 0 0 0 0 -1.2488 6.3496 -3.5110 H 0 0 0 0 0 0 -0.0200 5.4088 -5.4142 H 0 0 0 0 0 0 1.5580 3.5131 -5.0823 H 0 0 0 0 0 0 1.8892 2.5569 -2.8302 H 0 0 0 0 0 0 -1.9579 -1.1253 -1.1511 H 0 0 0 0 0 0 -1.7402 -0.3851 -2.7344 H 0 0 0 0 0 0 -1.4657 -2.8769 -2.8817 H 0 0 0 0 0 0 0.0511 -2.0704 -3.2787 H 0 0 0 0 0 0 -0.1638 -2.8129 -1.6940 H 0 0 0 0 0 0 3.0624 -0.4952 0.7773 H 0 0 0 0 0 0 1.4140 -0.8887 0.3474 H 0 0 0 0 0 0 2.6552 -2.5055 -3.3788 H 0 0 0 0 0 0 4.2798 -2.6471 -2.7167 H 0 0 0 0 0 0 3.3380 -4.9117 -3.2517 H 0 0 0 0 0 0 3.5999 -4.7590 -1.5154 H 0 0 0 0 0 0 1.9723 -4.6092 -2.1794 H 0 0 0 0 0 0 4.2347 4.7373 1.3966 H 0 0 0 0 0 0 4.8792 3.1537 1.4542 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 29 1 0 0 0 13 14 1 0 0 0 13 28 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 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 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 22 46 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 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 3 0 0 0 M END > ZINC03653516 > 10_R_16_12_9_11 > 20.7734 > 8.42403e-05 > 1 > 10_R_16_12_9_11 > 10_R_16_12_9_11 > ZINC03653516-1010 $$$$ ZINC03659996 3D Structure written by MMmdl. 50 50 0 0 1 0 999 V2000 -0.0853 0.8818 1.3224 C 0 0 0 0 0 0 -0.0208 2.1873 0.5566 C 0 0 0 0 0 0 -1.0117 2.5033 -0.3923 C 0 0 0 0 0 0 -0.9517 3.7182 -1.1005 C 0 0 0 0 0 0 0.1031 4.6348 -0.8674 C 0 0 0 0 0 0 1.0949 4.3155 0.0872 C 0 0 0 0 0 0 1.0305 3.0935 0.7978 C 0 0 0 0 0 0 2.1126 5.2878 0.2564 N 0 0 0 0 0 0 3.2012 5.3074 1.0421 C 0 0 0 0 0 0 3.5358 4.4086 1.8101 O 0 0 0 0 0 0 4.0830 6.5554 0.9174 C 0 0 0 0 0 0 3.3774 7.8476 0.5249 C 0 0 0 0 0 0 2.6695 8.5680 1.4145 C 0 0 0 0 0 0 3.5119 8.1921 -0.8119 N 0 0 0 0 0 0 2.6596 9.1064 -1.4256 N 0 0 0 0 0 0 2.2136 8.9129 -2.6698 C 0 0 0 0 0 0 2.5528 7.9633 -3.3818 O 0 0 0 0 0 0 1.2084 9.9787 -3.1737 C 0 0 0 0 0 0 0.8518 10.9103 -2.4493 O 0 0 0 0 0 0 0.7896 9.7912 -4.4280 N 0 0 0 0 0 0 -0.0865 10.6893 -5.1666 C 0 0 0 0 0 0 0.7347 11.7686 -5.8805 C 0 0 0 0 0 0 1.6314 11.1247 -6.7725 O 0 0 0 0 0 0 2.4684 12.0404 -7.4580 C 0 0 0 0 0 0 0.2291 5.8468 -1.5198 O 0 0 0 0 0 0 -0.6754 6.1382 -2.5745 C 0 0 0 0 0 0 -0.5962 1.0293 2.2741 H 0 0 0 0 0 0 -0.6227 0.1203 0.7567 H 0 0 0 0 0 0 0.9170 0.5036 1.5265 H 0 0 0 0 0 0 -1.8238 1.8159 -0.5807 H 0 0 0 0 0 0 -1.7312 3.9241 -1.8169 H 0 0 0 0 0 0 1.7769 2.8331 1.5323 H 0 0 0 0 0 0 1.9777 6.1097 -0.3162 H 0 0 0 0 0 0 4.5898 6.7130 1.8706 H 0 0 0 0 0 0 4.8725 6.3264 0.2007 H 0 0 0 0 0 0 2.1589 9.4820 1.1509 H 0 0 0 0 0 0 2.5895 8.2460 2.4436 H 0 0 0 0 0 0 3.9957 7.5713 -1.4551 H 0 0 0 0 0 0 2.3483 9.9015 -0.8831 H 0 0 0 0 0 0 1.2199 9.0189 -4.9205 H 0 0 0 0 0 0 -0.6518 10.1083 -5.8957 H 0 0 0 0 0 0 -0.8162 11.1497 -4.4978 H 0 0 0 0 0 0 0.0724 12.4382 -6.4314 H 0 0 0 0 0 0 1.2819 12.3724 -5.1541 H 0 0 0 0 0 0 1.8832 12.7397 -8.0567 H 0 0 0 0 0 0 3.0870 12.6079 -6.7613 H 0 0 0 0 0 0 3.1328 11.4972 -8.1301 H 0 0 0 0 0 0 -0.4086 7.0945 -3.0240 H 0 0 0 0 0 0 -0.6299 5.3822 -3.3596 H 0 0 0 0 0 0 -1.6996 6.2210 -2.2089 H 0 0 0 0 0 0 1 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 25 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 2 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 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 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 23 1 0 0 0 22 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 26 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03659996 > -4.54028 > 0.00010557 > 1 > ZINC03659996-1011 $$$$ ZINC03663007 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.9478 5.5992 -2.2861 C 0 0 0 0 0 0 2.3679 4.8040 -1.1269 C 0 0 0 0 0 0 1.4010 3.8575 -1.1866 C 0 0 0 0 0 0 0.9484 3.0933 0.0751 C 0 0 1 0 0 0 -0.5153 2.6430 0.0426 C 0 0 0 0 0 0 -1.6739 3.4416 0.0053 C 0 0 0 0 0 0 -2.9288 2.7919 -0.0182 C 0 0 0 0 0 0 -3.0121 1.3773 -0.0048 C 0 0 0 0 0 0 -1.8417 0.5866 0.0315 C 0 0 0 0 0 0 -0.6080 1.2565 0.0551 C 0 0 0 0 0 0 0.6755 0.7179 0.0987 N 0 0 0 0 0 0 1.5978 1.6872 0.1118 C 0 0 0 0 0 0 2.8100 1.4911 0.1422 O 0 0 0 0 0 0 1.3583 3.9106 1.3241 C 0 0 0 0 0 0 2.3283 4.8616 1.2449 C 0 0 0 0 0 0 2.9415 5.1793 0.0611 O 0 0 0 0 0 0 2.8175 5.6412 2.2777 N 0 0 0 0 0 0 0.6531 3.6740 2.6264 C 0 0 0 0 0 0 0.4260 4.5605 3.4560 O 0 0 0 0 0 0 0.2807 2.3966 2.8096 O 0 0 0 0 0 0 -0.4449 2.0326 3.9674 C 0 0 0 0 0 0 -0.9428 0.6097 3.8417 C 0 0 0 0 0 0 -0.5883 -0.3938 4.6588 C 0 0 0 0 0 0 0.7153 3.5937 -2.4807 C 0 0 0 0 0 0 0.2813 4.4855 -3.2119 O 0 0 0 0 0 0 0.5949 2.2648 -2.7375 O 0 0 0 0 0 0 -0.0923 1.7087 -3.8623 C 0 0 0 0 0 0 0.5835 2.1034 -5.1916 C 0 0 0 0 0 0 0.0503 0.1910 -3.6616 C 0 0 0 0 0 0 -1.5914 2.0734 -3.8458 C 0 0 0 0 0 0 2.2202 6.3229 -2.6543 H 0 0 0 0 0 0 3.8382 6.1443 -1.9722 H 0 0 0 0 0 0 3.2307 4.9402 -3.1074 H 0 0 0 0 0 0 -1.6057 4.5203 -0.0075 H 0 0 0 0 0 0 -3.8339 3.3817 -0.0484 H 0 0 0 0 0 0 -3.9806 0.8989 -0.0239 H 0 0 0 0 0 0 -1.8987 -0.4920 0.0423 H 0 0 0 0 0 0 0.8792 -0.2675 0.1246 H 0 0 0 0 0 0 3.4227 6.4247 2.0803 H 0 0 0 0 0 0 2.2939 5.6993 3.1444 H 0 0 0 0 0 0 0.1912 2.1324 4.8480 H 0 0 0 0 0 0 -1.3031 2.6933 4.1001 H 0 0 0 0 0 0 -1.6277 0.4208 3.0276 H 0 0 0 0 0 0 0.0968 -0.2344 5.4793 H 0 0 0 0 0 0 -0.9780 -1.3914 4.5177 H 0 0 0 0 0 0 1.6479 1.8672 -5.1793 H 0 0 0 0 0 0 0.1373 1.5720 -6.0325 H 0 0 0 0 0 0 0.4859 3.1684 -5.4021 H 0 0 0 0 0 0 -0.4050 -0.1285 -2.7238 H 0 0 0 0 0 0 -0.4299 -0.3654 -4.4670 H 0 0 0 0 0 0 1.0990 -0.1077 -3.6335 H 0 0 0 0 0 0 -1.7576 3.1377 -4.0119 H 0 0 0 0 0 0 -2.1348 1.5412 -4.6266 H 0 0 0 0 0 0 -2.0495 1.8162 -2.8905 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 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 11 38 1 0 0 0 12 13 2 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 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 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 44 1 0 0 0 23 45 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 29 1 0 0 0 27 30 1 0 0 0 28 46 1 0 0 0 28 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 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03663007 > 4_S_12_3_14_5 > 21.3806 > 6.7011e-05 > 1 > 4_S_12_3_14_5 > 4_S_12_3_14_5 > ZINC03663007-1012 $$$$ ZINC03663008 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.1011 2.3340 3.0278 C 0 0 0 0 0 0 3.1491 1.6201 3.9763 C 0 0 0 0 0 0 1.8531 1.2988 3.7491 C 0 0 0 0 0 0 0.9872 0.5913 4.8183 C 0 0 2 0 0 0 0.4997 -0.7675 4.3279 C 0 0 0 0 0 0 1.2692 -1.8858 3.9573 C 0 0 0 0 0 0 0.5888 -3.0486 3.5301 C 0 0 0 0 0 0 -0.8271 -3.0820 3.4818 C 0 0 0 0 0 0 -1.5883 -1.9524 3.8578 C 0 0 0 0 0 0 -0.8887 -0.8076 4.2725 C 0 0 0 0 0 0 -1.3970 0.4250 4.6793 N 0 0 0 0 0 0 -0.4044 1.2584 5.0104 C 0 0 0 0 0 0 -0.5600 2.4028 5.4284 O 0 0 0 0 0 0 1.7869 0.4489 6.1393 C 0 0 0 0 0 0 3.0986 0.8130 6.2172 C 0 0 0 0 0 0 3.7899 1.3037 5.1436 O 0 0 0 0 0 0 3.9347 0.7369 7.3166 N 0 0 0 0 0 0 1.0161 -0.0192 7.3492 C 0 0 0 0 0 0 0.0447 -0.7769 7.3043 O 0 0 0 0 0 0 1.4847 0.4719 8.5181 O 0 0 0 0 0 0 0.8107 0.1617 9.7241 C 0 0 0 0 0 0 1.5642 0.7298 10.9068 C 0 0 0 0 0 0 1.0816 1.6744 11.7285 C 0 0 0 0 0 0 1.1937 1.8098 2.5086 C 0 0 0 0 0 0 1.3572 2.9495 2.0700 O 0 0 0 0 0 0 0.3801 0.8864 1.9341 O 0 0 0 0 0 0 -0.4090 1.1089 0.7607 C 0 0 0 0 0 0 0.4722 1.4085 -0.4700 C 0 0 0 0 0 0 -1.4674 2.2066 0.9952 C 0 0 0 0 0 0 -1.1271 -0.2323 0.5393 C 0 0 0 0 0 0 3.8544 3.3946 2.9688 H 0 0 0 0 0 0 5.1307 2.2474 3.3756 H 0 0 0 0 0 0 4.0499 1.9080 2.0255 H 0 0 0 0 0 0 2.3484 -1.8557 4.0003 H 0 0 0 0 0 0 1.1550 -3.9224 3.2413 H 0 0 0 0 0 0 -1.3299 -3.9811 3.1569 H 0 0 0 0 0 0 -2.6675 -1.9729 3.8240 H 0 0 0 0 0 0 -2.3782 0.6363 4.7553 H 0 0 0 0 0 0 4.8148 1.2314 7.2900 H 0 0 0 0 0 0 3.5067 0.6863 8.2332 H 0 0 0 0 0 0 -0.2005 0.5708 9.6957 H 0 0 0 0 0 0 0.7270 -0.9197 9.8438 H 0 0 0 0 0 0 2.5535 0.3307 11.0778 H 0 0 0 0 0 0 1.6660 2.0428 12.5591 H 0 0 0 0 0 0 0.0966 2.0952 11.5834 H 0 0 0 0 0 0 1.2350 0.6414 -0.6059 H 0 0 0 0 0 0 0.9819 2.3684 -0.3880 H 0 0 0 0 0 0 -0.1251 1.4450 -1.3812 H 0 0 0 0 0 0 -2.1528 2.2796 0.1506 H 0 0 0 0 0 0 -2.0607 1.9993 1.8862 H 0 0 0 0 0 0 -1.0172 3.1908 1.1244 H 0 0 0 0 0 0 -0.4143 -1.0500 0.4252 H 0 0 0 0 0 0 -1.7718 -0.4796 1.3825 H 0 0 0 0 0 0 -1.7512 -0.2097 -0.3543 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 16 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 12 1 0 0 0 4 5 1 0 0 0 4 14 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 11 38 1 0 0 0 12 13 2 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 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 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 44 1 0 0 0 23 45 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 29 1 0 0 0 27 30 1 0 0 0 28 46 1 0 0 0 28 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 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03663008 > 4_R_12_3_14_5 > 24.3071 > 5.8664e-05 > 1 > 4_R_12_3_14_5 > 4_R_12_3_14_5 > ZINC03663008-1013 $$$$ ZINC03663133 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.0147 5.9361 -2.2451 C 0 0 0 0 0 0 -1.3026 5.8477 -0.8868 C 0 0 2 0 0 0 -0.9748 6.8572 -0.6349 H 0 0 0 0 0 0 -0.0401 4.9583 -0.9585 C 0 0 0 0 0 0 -0.1854 3.5524 -0.3929 C 0 0 0 0 0 0 0.7799 2.5855 -0.7462 C 0 0 0 0 0 0 0.6969 1.2771 -0.2367 C 0 0 0 0 0 0 -0.3527 0.9323 0.6293 C 0 0 0 0 0 0 -1.3173 1.8927 0.9863 C 0 0 0 0 0 0 -1.2472 3.2175 0.4851 C 0 0 0 0 0 0 -2.2644 4.2383 0.8283 C 0 0 0 0 0 0 -2.2830 5.4251 0.1897 C 0 0 0 0 0 0 -3.1748 3.8850 1.8199 N 0 0 0 0 0 0 -4.4476 4.4590 1.5133 O 0 0 0 0 0 0 -5.4267 3.5297 1.4394 C 0 0 0 0 0 0 -5.2287 2.3300 1.6590 O 0 0 0 0 0 0 -6.7529 4.0967 1.0666 C 0 0 0 0 0 0 -6.9282 5.4770 0.8121 C 0 0 0 0 0 0 -8.1977 5.9919 0.4557 C 0 0 0 0 0 0 -9.2943 5.1072 0.3601 C 0 0 0 0 0 0 -9.1405 3.7243 0.6059 C 0 0 0 0 0 0 -7.8627 3.2302 0.9610 C 0 0 0 0 0 0 -10.2632 2.9309 0.4859 O 0 0 0 0 0 0 -10.1239 1.5294 0.6627 C 0 0 0 0 0 0 -10.5220 5.6011 0.0026 O 0 0 0 0 0 0 -11.3463 5.8993 1.1158 C 0 0 0 0 0 0 -8.4406 7.3259 0.1991 O 0 0 0 0 0 0 -7.3483 8.2319 0.2234 C 0 0 0 0 0 0 1.6261 0.3394 -0.5754 O 0 0 0 0 0 0 -2.8794 6.5989 -2.1971 H 0 0 0 0 0 0 -1.3498 6.3228 -3.0180 H 0 0 0 0 0 0 -2.3661 4.9553 -2.5684 H 0 0 0 0 0 0 0.7485 5.4350 -0.3747 H 0 0 0 0 0 0 0.3396 4.9089 -1.9799 H 0 0 0 0 0 0 1.5861 2.8586 -1.4107 H 0 0 0 0 0 0 -0.4197 -0.0729 1.0194 H 0 0 0 0 0 0 -2.1084 1.5778 1.6480 H 0 0 0 0 0 0 -3.0268 6.1659 0.4451 H 0 0 0 0 0 0 -3.3444 2.8910 1.9401 H 0 0 0 0 0 0 -6.0796 6.1378 0.8929 H 0 0 0 0 0 0 -7.7126 2.1791 1.1571 H 0 0 0 0 0 0 -9.7988 1.2857 1.6750 H 0 0 0 0 0 0 -11.0897 1.0501 0.5033 H 0 0 0 0 0 0 -9.4227 1.1038 -0.0564 H 0 0 0 0 0 0 -11.5575 5.0069 1.7063 H 0 0 0 0 0 0 -10.8800 6.6443 1.7621 H 0 0 0 0 0 0 -12.2965 6.3040 0.7680 H 0 0 0 0 0 0 -6.8987 8.2875 1.2156 H 0 0 0 0 0 0 -6.5855 7.9576 -0.5067 H 0 0 0 0 0 0 -7.7045 9.2296 -0.0324 H 0 0 0 0 0 0 2.2904 0.6593 -1.1653 H 0 0 0 0 0 0 1 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 12 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 29 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 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 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 27 1 0 0 0 20 21 2 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 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 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03663133 > 2_R_12_4_1_3 > 16.1544 > 9.9134e-05 > 1 > 2_R_12_4_1_3 > 2_R_12_4_1_3 > ZINC03663133-1014 $$$$ ZINC03671410 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -4.6486 1.7214 -7.8219 C 0 0 0 0 0 0 -4.9994 0.4582 -7.0274 C 0 0 0 0 0 0 -4.4117 -0.8076 -7.6686 C 0 0 0 0 0 0 -4.4677 0.6075 -5.7187 O 0 0 0 0 0 0 -5.1220 0.1149 -4.6517 C 0 0 0 0 0 0 -6.2120 -0.4583 -4.6769 O 0 0 0 0 0 0 -4.3421 0.2990 -3.3426 C 0 0 1 0 0 0 -3.5571 1.0323 -3.5288 H 0 0 0 0 0 0 -5.2937 0.8607 -2.2584 C 0 0 0 0 0 0 -4.6477 1.0408 -0.8695 C 0 0 2 0 0 0 -3.8753 -0.2321 -0.4477 C 0 0 0 0 0 0 -3.9744 -0.6930 0.6903 O 0 0 0 0 0 0 -2.9656 -0.8948 -1.4897 C 0 0 1 0 0 0 -2.7420 -1.8969 -1.1249 H 0 0 0 0 0 0 -3.7076 -1.0354 -2.8504 C 0 0 2 0 0 0 -4.5584 -1.6896 -2.6482 H 0 0 0 0 0 0 -2.8804 -1.8112 -3.8850 C 0 0 0 0 0 0 -2.0112 -1.1566 -4.7859 C 0 0 0 0 0 0 -1.2696 -1.8933 -5.7290 C 0 0 0 0 0 0 -1.3795 -3.3007 -5.7923 C 0 0 0 0 0 0 -2.2456 -3.9537 -4.8858 C 0 0 0 0 0 0 -2.9872 -3.2171 -3.9414 C 0 0 0 0 0 0 -0.6063 -4.0729 -6.7864 N 0 3 0 0 0 0 -0.7197 -5.2947 -6.7865 O 0 0 0 0 0 0 0.1124 -3.4571 -7.5675 O 0 5 0 0 0 0 -1.6307 -0.1295 -1.5090 C 0 0 0 0 0 0 -1.3224 0.6598 -2.4029 O 0 0 0 0 0 0 -0.8489 -0.4352 -0.4525 O 0 0 0 0 0 0 0.4274 0.1698 -0.2940 C 0 0 0 0 0 0 0.6729 0.3500 1.2085 C 0 0 0 0 0 0 1.4971 -0.7137 -0.9518 C 0 0 0 0 0 0 -5.7117 1.4354 0.1728 C 0 0 0 0 0 0 -3.7599 2.1365 -0.9434 O 0 0 0 0 0 0 -3.5693 1.8648 -7.8825 H 0 0 0 0 0 0 -5.0377 1.6663 -8.8386 H 0 0 0 0 0 0 -5.0761 2.6074 -7.3518 H 0 0 0 0 0 0 -6.0868 0.3717 -6.9913 H 0 0 0 0 0 0 -3.3246 -0.7530 -7.7297 H 0 0 0 0 0 0 -4.6671 -1.6947 -7.0880 H 0 0 0 0 0 0 -4.7979 -0.9519 -8.6776 H 0 0 0 0 0 0 -5.7035 1.8140 -2.5966 H 0 0 0 0 0 0 -6.1529 0.1951 -2.1534 H 0 0 0 0 0 0 -1.9091 -0.0805 -4.7678 H 0 0 0 0 0 0 -0.6138 -1.3699 -6.4098 H 0 0 0 0 0 0 -2.3453 -5.0294 -4.9152 H 0 0 0 0 0 0 -3.6437 -3.7432 -3.2627 H 0 0 0 0 0 0 0.4411 1.1574 -0.7588 H 0 0 0 0 0 0 1.6383 0.8209 1.3948 H 0 0 0 0 0 0 -0.0948 0.9820 1.6554 H 0 0 0 0 0 0 0.6602 -0.6075 1.7302 H 0 0 0 0 0 0 1.5106 -1.7128 -0.5156 H 0 0 0 0 0 0 1.3133 -0.8190 -2.0216 H 0 0 0 0 0 0 2.4905 -0.2812 -0.8314 H 0 0 0 0 0 0 -6.4561 0.6469 0.2931 H 0 0 0 0 0 0 -5.2734 1.6165 1.1553 H 0 0 0 0 0 0 -6.2418 2.3414 -0.1231 H 0 0 0 0 0 0 -3.3732 2.2629 -0.0886 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 4 1 0 0 0 2 37 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 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 15 1 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 9 42 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 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 26 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 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 25 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 31 1 0 0 0 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 57 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC03671410 > 7_S_5_15_9_8 > 10_S_33_11_9_32 > 13_R_26_11_15_14 > 15_R_17_13_7_16 > 5.41141 > 6.52351e-05 > 1 > 7_S_5_15_9_8 > 10_S_33_11_9_32 > 13_R_26_11_15_14 > 15_R_17_13_7_16 > 7_S_5_15_9_8 > 10_S_33_11_9_32 > 13_R_26_11_15_14 > 15_R_17_13_7_16 > ZINC03671410-1015 $$$$ ZINC03780981 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 4.7026 4.8103 2.3042 C 0 0 0 0 0 0 4.4521 3.3218 2.5612 C 0 0 0 0 0 0 3.7510 2.7805 1.4558 O 0 0 0 0 0 0 3.3110 1.5115 1.5023 C 0 0 0 0 0 0 3.4853 0.7446 2.4507 O 0 0 0 0 0 0 2.5265 1.1309 0.2278 C 0 0 1 0 0 0 2.3163 -0.3789 0.0627 C 0 0 0 0 0 0 1.1851 -0.9260 -0.1324 N 0 0 0 0 0 0 -0.0179 -0.2137 -0.2129 C 0 0 0 0 0 0 -0.0553 1.1449 -0.1232 C 0 0 0 0 0 0 1.2193 1.9704 0.1117 C 0 0 2 0 0 0 1.0418 2.4391 1.0820 H 0 0 0 0 0 0 1.4126 3.1040 -0.8966 C 0 0 0 0 0 0 1.3707 2.8468 -2.2832 C 0 0 0 0 0 0 1.5529 3.8977 -3.2011 C 0 0 0 0 0 0 1.7828 5.2082 -2.7379 C 0 0 0 0 0 0 1.8334 5.4830 -1.3516 C 0 0 0 0 0 0 1.6457 4.4190 -0.4403 C 0 0 0 0 0 0 2.0793 6.8546 -0.8614 N 0 3 0 0 0 0 2.2239 7.7489 -1.6887 O 0 0 0 0 0 0 2.1290 7.0360 0.3517 O 0 5 0 0 0 0 -1.3322 1.9182 -0.2321 C 0 0 0 0 0 0 -2.2838 1.6108 -0.9520 O 0 0 0 0 0 0 -1.3052 3.0510 0.4991 O 0 0 0 0 0 0 -2.3944 3.9544 0.4394 C 0 0 0 0 0 0 -2.0183 5.2302 1.1974 C 0 0 0 0 0 0 -1.2334 -1.1136 -0.4072 C 0 0 0 0 0 0 -2.1975 -1.2952 1.1212 S 0 0 0 0 0 0 -3.5039 -2.3839 0.5158 C 0 0 0 0 0 0 -3.0608 -3.6986 0.2839 O 0 0 0 0 0 0 3.5670 -1.2383 0.0669 C 0 0 0 0 0 0 5.2445 5.2615 3.1353 H 0 0 0 0 0 0 5.2931 4.9593 1.3999 H 0 0 0 0 0 0 3.7641 5.3527 2.1848 H 0 0 0 0 0 0 3.8692 3.1925 3.4747 H 0 0 0 0 0 0 5.3967 2.7928 2.6951 H 0 0 0 0 0 0 3.1743 1.4166 -0.6009 H 0 0 0 0 0 0 1.1942 1.8439 -2.6480 H 0 0 0 0 0 0 1.5156 3.6990 -4.2629 H 0 0 0 0 0 0 1.9219 6.0069 -3.4525 H 0 0 0 0 0 0 1.6820 4.6171 0.6216 H 0 0 0 0 0 0 -2.6272 4.1936 -0.5995 H 0 0 0 0 0 0 -3.2802 3.4937 0.8789 H 0 0 0 0 0 0 -1.7956 5.0139 2.2424 H 0 0 0 0 0 0 -1.1402 5.7034 0.7569 H 0 0 0 0 0 0 -2.8352 5.9513 1.1716 H 0 0 0 0 0 0 -1.8648 -0.7678 -1.2240 H 0 0 0 0 0 0 -0.9026 -2.1082 -0.7105 H 0 0 0 0 0 0 -4.2920 -2.4166 1.2691 H 0 0 0 0 0 0 -3.9488 -1.9720 -0.3912 H 0 0 0 0 0 0 -2.2841 -3.8346 0.8068 H 0 0 0 0 0 0 3.4536 -2.0795 -0.6177 H 0 0 0 0 0 0 4.4402 -0.6643 -0.2424 H 0 0 0 0 0 0 3.7453 -1.6342 1.0670 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 31 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 22 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 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 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 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 44 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 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03780981 > 11_S_10_13_6_12 > 20.7446 > 0.000174516 > 1 > 6_R_4_7_11_37 > 11_S_10_13_6_12 > 6_R_4_7_11_37 > 11_S_10_13_6_12 > ZINC03780981-1016 $$$$ ZINC03780981 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 4.7812 4.5514 3.3637 C 0 0 0 0 0 0 4.1963 3.1373 3.3285 C 0 0 0 0 0 0 3.7844 2.8396 2.0064 O 0 0 0 0 0 0 3.1877 1.6613 1.7575 C 0 0 0 0 0 0 3.0172 0.7722 2.5933 O 0 0 0 0 0 0 2.7471 1.5286 0.2820 C 0 0 1 0 0 0 2.2678 0.1055 -0.0333 C 0 0 0 0 0 0 0.9402 -0.1796 -0.3547 N 0 0 0 0 0 0 0.0186 0.6998 -0.3377 C 0 0 0 0 0 0 0.2260 2.1804 0.0067 C 0 0 2 0 0 0 1.7125 2.6133 -0.1370 C 0 0 2 0 0 0 1.8575 3.4713 0.5206 H 0 0 0 0 0 0 2.0015 3.1907 -1.5239 C 0 0 0 0 0 0 2.1111 2.3454 -2.6495 C 0 0 0 0 0 0 2.3723 2.8862 -3.9216 C 0 0 0 0 0 0 2.5254 4.2768 -4.0793 C 0 0 0 0 0 0 2.4186 5.1424 -2.9665 C 0 0 0 0 0 0 2.1552 4.5854 -1.6928 C 0 0 0 0 0 0 2.5778 6.6023 -3.1311 N 0 3 0 0 0 0 2.8177 7.0364 -4.2534 O 0 0 0 0 0 0 2.4587 7.3139 -2.1384 O 0 5 0 0 0 0 -0.3799 2.5002 1.3901 C 0 0 0 0 0 0 0.3083 2.7990 2.3668 O 0 0 0 0 0 0 -1.7243 2.4829 1.3877 O 0 0 0 0 0 0 -2.4235 2.7205 2.5970 C 0 0 0 0 0 0 -3.9220 2.5262 2.3521 C 0 0 0 0 0 0 -1.3916 0.3044 -0.7428 C 0 0 0 0 0 0 -2.2886 -0.6835 0.4915 S 0 0 0 0 0 0 -3.8532 -0.8918 -0.3819 C 0 0 0 0 0 0 -3.7440 -1.6986 -1.5291 O 0 0 0 0 0 0 3.1307 -0.9197 -0.1334 C 0 0 0 0 0 0 5.1070 4.8105 4.3710 H 0 0 0 0 0 0 5.6421 4.6362 2.7005 H 0 0 0 0 0 0 4.0406 5.2881 3.0516 H 0 0 0 0 0 0 3.3440 3.0661 4.0064 H 0 0 0 0 0 0 4.9402 2.4104 3.6577 H 0 0 0 0 0 0 3.6607 1.6970 -0.2888 H 0 0 0 0 0 0 1.9993 1.2749 -2.5470 H 0 0 0 0 0 0 2.4574 2.2324 -4.7780 H 0 0 0 0 0 0 2.7269 4.6805 -5.0613 H 0 0 0 0 0 0 2.0738 5.2432 -0.8389 H 0 0 0 0 0 0 -2.0779 2.0301 3.3683 H 0 0 0 0 0 0 -2.2230 3.7338 2.9479 H 0 0 0 0 0 0 -4.2882 3.2145 1.5903 H 0 0 0 0 0 0 -4.1343 1.5096 2.0206 H 0 0 0 0 0 0 -4.4890 2.7046 3.2657 H 0 0 0 0 0 0 -1.9776 1.1930 -0.9765 H 0 0 0 0 0 0 -1.3366 -0.2715 -1.6674 H 0 0 0 0 0 0 -4.5697 -1.3506 0.3008 H 0 0 0 0 0 0 -4.2556 0.0844 -0.6556 H 0 0 0 0 0 0 -3.3186 -2.5064 -1.2789 H 0 0 0 0 0 0 -0.3565 2.7760 -0.6959 H 0 0 0 0 0 0 2.7942 -1.9129 -0.3942 H 0 0 0 0 0 0 4.1853 -0.7869 0.0581 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 31 2 0 0 0 8 9 2 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 52 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 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 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 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 44 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 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03780981 > 11_R_13_10_6_12 > 12.1369 > 7.31036e-05 > 1 > 6_R_4_7_11_37 > 10_S_22_9_11_52 > 11_R_13_10_6_12 > 6_R_4_7_11_37 > 10_S_22_9_11_52 > 11_R_13_10_6_12 > ZINC03780981-1017 $$$$ ZINC03780981 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 4.3557 5.0165 2.1952 C 0 0 0 0 0 0 4.7592 3.5720 1.8877 C 0 0 0 0 0 0 3.5974 2.8386 1.5426 O 0 0 0 0 0 0 3.7117 1.5764 1.0788 C 0 0 0 0 0 0 4.7986 1.0048 0.9769 O 0 0 0 0 0 0 2.3914 0.9960 0.6656 C 0 0 0 0 0 0 2.1776 -0.3471 0.5982 C 0 0 0 0 0 0 0.9500 -0.8823 0.1966 N 0 0 0 0 0 0 -0.0766 -0.1775 -0.0713 C 0 0 0 0 0 0 -0.1000 1.3545 -0.0127 C 0 0 2 0 0 0 1.2795 1.9991 0.3181 C 0 0 2 0 0 0 1.1614 2.5791 1.2357 H 0 0 0 0 0 0 1.6643 2.9915 -0.7792 C 0 0 0 0 0 0 2.2146 2.5395 -1.9972 C 0 0 0 0 0 0 2.5613 3.4638 -3.0000 C 0 0 0 0 0 0 2.3551 4.8419 -2.7924 C 0 0 0 0 0 0 1.7987 5.3119 -1.5801 C 0 0 0 0 0 0 1.4568 4.3732 -0.5802 C 0 0 0 0 0 0 1.5762 6.7555 -1.3595 N 0 3 0 0 0 0 1.9042 7.5351 -2.2481 O 0 0 0 0 0 0 1.0720 7.1081 -0.2972 O 0 5 0 0 0 0 -1.2065 1.9229 0.9013 C 0 0 0 0 0 0 -1.8415 1.2464 1.7105 O 0 0 0 0 0 0 -1.3802 3.2413 0.7072 O 0 0 0 0 0 0 -2.3292 3.9475 1.4863 C 0 0 0 0 0 0 -2.2370 5.4366 1.1420 C 0 0 0 0 0 0 -1.3501 -0.8512 -0.5621 C 0 0 0 0 0 0 -2.0555 -2.0813 0.5739 S 0 0 0 0 0 0 -3.5573 -2.4945 -0.3364 C 0 0 0 0 0 0 -3.3076 -3.0987 -1.5840 O 0 0 0 0 0 0 3.2077 -1.4129 0.9435 C 0 0 0 0 0 0 5.2273 5.6132 2.4641 H 0 0 0 0 0 0 3.8839 5.4838 1.3304 H 0 0 0 0 0 0 3.6518 5.0585 3.0265 H 0 0 0 0 0 0 5.2407 3.1153 2.7534 H 0 0 0 0 0 0 5.4738 3.5520 1.0633 H 0 0 0 0 0 0 -0.3784 1.6721 -1.0176 H 0 0 0 0 0 0 2.3774 1.4832 -2.1650 H 0 0 0 0 0 0 2.9875 3.1154 -3.9302 H 0 0 0 0 0 0 2.6253 5.5421 -3.5701 H 0 0 0 0 0 0 1.0313 4.7206 0.3506 H 0 0 0 0 0 0 -3.3319 3.5697 1.2813 H 0 0 0 0 0 0 -2.1297 3.7944 2.5481 H 0 0 0 0 0 0 -1.2422 5.8294 1.3548 H 0 0 0 0 0 0 -2.4462 5.6098 0.0862 H 0 0 0 0 0 0 -2.9550 6.0145 1.7240 H 0 0 0 0 0 0 -2.1133 -0.1076 -0.7889 H 0 0 0 0 0 0 -1.1296 -1.3523 -1.5051 H 0 0 0 0 0 0 -4.1712 -3.1607 0.2713 H 0 0 0 0 0 0 -4.1369 -1.5833 -0.4899 H 0 0 0 0 0 0 -3.2113 -4.0300 -1.4474 H 0 0 0 0 0 0 2.7649 -2.4098 0.9433 H 0 0 0 0 0 0 4.0192 -1.4119 0.2153 H 0 0 0 0 0 0 3.6281 -1.2428 1.9350 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 5 2 0 0 0 4 6 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 31 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 27 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 37 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 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 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 21 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 44 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 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03780981 > 11_R_6_13_10_12 > 26.6226 > 8.46886e-05 > 1 > 10_S_22_9_11_37 > 11_R_6_13_10_12 > 10_S_22_9_11_37 > 11_R_6_13_10_12 > ZINC03780981-1018 $$$$ ZINC03816595 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -6.9938 1.2379 -1.5420 C 0 0 0 0 0 0 -6.8564 2.7471 -1.2913 C 0 0 0 0 0 0 -8.1850 3.4900 -1.4982 C 0 0 0 0 0 0 -6.2123 3.0588 0.4071 S 0 0 0 0 0 0 -6.1549 1.7894 1.1439 O 0 0 0 0 0 0 -6.8835 4.2369 0.9681 O 0 0 0 0 0 0 -4.6102 3.5270 0.0848 N 0 0 2 0 0 0 -3.5275 2.5707 0.3107 C 0 0 0 0 0 0 -2.1735 3.1743 -0.1085 C 0 0 2 0 0 0 -2.1257 3.5045 -1.6107 C 0 0 0 0 0 0 -1.0191 2.2478 0.2771 C 0 0 0 0 0 0 -0.9280 0.9528 -0.2786 C 0 0 0 0 0 0 0.1310 0.0943 0.0754 C 0 0 0 0 0 0 1.1258 0.5061 0.9889 C 0 0 0 0 0 0 1.0314 1.8027 1.5399 C 0 0 0 0 0 0 -0.0265 2.6646 1.1909 C 0 0 0 0 0 0 2.2345 -0.3943 1.3579 C 0 0 0 0 0 0 2.0003 -1.7626 1.6193 C 0 0 0 0 0 0 3.0563 -2.6251 1.9748 C 0 0 0 0 0 0 4.3788 -2.1348 2.0656 C 0 0 0 0 0 0 4.6161 -0.7662 1.8212 C 0 0 0 0 0 0 3.5562 0.0915 1.4672 C 0 0 0 0 0 0 5.5183 -3.0309 2.4583 C 0 0 0 0 0 0 6.4855 -2.6005 3.0822 O 0 0 0 0 0 0 5.4355 -4.2934 2.0248 N 0 0 0 0 0 0 6.4567 -5.3012 2.2713 C 0 0 0 0 0 0 -2.0585 4.3380 0.5377 F 0 0 0 0 0 0 -7.7093 0.7889 -0.8518 H 0 0 0 0 0 0 -7.3306 1.0308 -2.5575 H 0 0 0 0 0 0 -6.0387 0.7320 -1.3974 H 0 0 0 0 0 0 -6.1215 3.1620 -1.9792 H 0 0 0 0 0 0 -8.5856 3.3223 -2.4978 H 0 0 0 0 0 0 -8.9326 3.1620 -0.7749 H 0 0 0 0 0 0 -8.0564 4.5655 -1.3702 H 0 0 0 0 0 0 -4.4155 4.4656 0.4334 H 0 0 0 0 0 0 -3.7408 1.6495 -0.2322 H 0 0 0 0 0 0 -3.5090 2.3145 1.3717 H 0 0 0 0 0 0 -2.2629 2.6146 -2.2242 H 0 0 0 0 0 0 -2.9022 4.2171 -1.8884 H 0 0 0 0 0 0 -1.1669 3.9490 -1.8787 H 0 0 0 0 0 0 -1.6702 0.6093 -0.9837 H 0 0 0 0 0 0 0.1836 -0.8887 -0.3693 H 0 0 0 0 0 0 1.7731 2.1418 2.2486 H 0 0 0 0 0 0 -0.0681 3.6487 1.6347 H 0 0 0 0 0 0 0.9951 -2.1548 1.5649 H 0 0 0 0 0 0 2.8363 -3.6599 2.1924 H 0 0 0 0 0 0 5.6198 -0.3725 1.9051 H 0 0 0 0 0 0 3.7667 1.1333 1.2735 H 0 0 0 0 0 0 4.6322 -4.5427 1.4705 H 0 0 0 0 0 0 6.1670 -6.2548 1.8301 H 0 0 0 0 0 0 7.4104 -4.9971 1.8368 H 0 0 0 0 0 0 6.6025 -5.4482 3.3427 H 0 0 0 0 0 0 1 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 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 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 9 27 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 16 2 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 17 1 0 0 0 15 16 1 0 0 0 15 43 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 23 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 48 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 M END > ZINC03816595 > 9_S_27_8_11_10 > -54.4089 > 8.98213e-05 > 1 > 7_S_4_8_35 > 9_S_27_8_11_10 > 7_S_4_8_35 > 9_S_27_8_11_10 > ZINC03816595-1019 $$$$ ZINC03816677 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.7943 1.8918 -2.0017 C 0 0 0 0 0 0 4.0790 1.6777 -0.5043 C 0 0 0 0 0 0 4.2595 3.0153 0.2374 C 0 0 0 0 0 0 3.0192 0.8633 0.1196 N 0 0 0 0 0 0 3.2769 -0.3881 0.6100 C 0 0 0 0 0 0 4.3810 -0.9234 0.5537 O 0 0 0 0 0 0 2.1134 -1.0349 1.2101 C 0 0 0 0 0 0 0.8990 -0.4439 1.2378 C 0 0 0 0 0 0 0.7381 0.8734 0.6441 C 0 0 0 0 0 0 1.7680 1.4658 0.1329 N 0 0 0 0 0 0 -0.5527 1.5929 0.5692 C 0 0 0 0 0 0 -0.5613 2.9947 0.6831 C 0 0 0 0 0 0 -1.7082 3.6999 0.6864 N 0 0 0 0 0 0 -2.8180 3.0012 0.5869 C 0 0 0 0 0 0 -2.9441 1.6975 0.4603 N 0 0 0 0 0 0 -1.8123 0.9618 0.4395 C 0 0 0 0 0 0 -2.0495 -0.4780 0.2079 C 0 0 0 0 0 0 -1.4652 -1.1477 -0.8896 C 0 0 0 0 0 0 -1.6827 -2.5236 -1.1010 C 0 0 0 0 0 0 -2.5068 -3.2614 -0.2164 C 0 0 0 0 0 0 -3.1052 -2.5906 0.8672 C 0 0 0 0 0 0 -2.8825 -1.2155 1.0755 C 0 0 0 0 0 0 -2.7725 -4.6068 -0.3393 O 0 0 0 0 0 0 -2.1839 -5.3158 -1.4223 C 0 0 0 0 0 0 -2.6205 -6.7836 -1.3543 C 0 0 0 0 0 0 -3.9483 -6.9043 -1.8409 O 0 0 0 0 0 0 -4.4400 -8.2311 -1.7651 C 0 0 0 0 0 0 -3.9705 3.7098 0.6083 N 0 0 0 0 0 0 2.8802 2.4633 -2.1640 H 0 0 0 0 0 0 4.6106 2.4327 -2.4806 H 0 0 0 0 0 0 3.6871 0.9369 -2.5172 H 0 0 0 0 0 0 5.0405 1.1644 -0.4418 H 0 0 0 0 0 0 3.3745 3.6473 0.1613 H 0 0 0 0 0 0 4.4616 2.8489 1.2959 H 0 0 0 0 0 0 5.0995 3.5769 -0.1719 H 0 0 0 0 0 0 2.2434 -2.0105 1.6533 H 0 0 0 0 0 0 0.0701 -0.9455 1.7129 H 0 0 0 0 0 0 0.3459 3.5704 0.7984 H 0 0 0 0 0 0 -0.8356 -0.5981 -1.5740 H 0 0 0 0 0 0 -1.2060 -2.9882 -1.9504 H 0 0 0 0 0 0 -3.7448 -3.1390 1.5434 H 0 0 0 0 0 0 -3.3558 -0.7142 1.9074 H 0 0 0 0 0 0 -2.4688 -4.8850 -2.3834 H 0 0 0 0 0 0 -1.0976 -5.2635 -1.3352 H 0 0 0 0 0 0 -1.9595 -7.3879 -1.9774 H 0 0 0 0 0 0 -2.5378 -7.1566 -0.3321 H 0 0 0 0 0 0 -3.8302 -8.9141 -2.3580 H 0 0 0 0 0 0 -4.4618 -8.5857 -0.7337 H 0 0 0 0 0 0 -5.4580 -8.2668 -2.1532 H 0 0 0 0 0 0 -4.7997 3.2340 0.2950 H 0 0 0 0 0 0 -3.8947 4.7023 0.4629 H 0 0 0 0 0 0 1 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 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 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 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 14 15 2 0 0 0 14 28 1 0 0 0 15 16 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 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 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03816677 > -92.4344 > 8.87431e-05 > 1 > ZINC03816677-1020 $$$$ ZINC03818814 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 6.7722 4.1836 -15.4600 C 0 0 0 0 0 0 5.8469 4.2376 -14.2391 C 0 0 0 0 0 0 5.9687 2.9891 -13.3538 C 0 0 0 0 0 0 5.0416 3.0432 -12.1307 C 0 0 0 0 0 0 5.1692 1.7870 -11.2469 C 0 0 0 0 0 0 4.2735 1.7423 -9.9835 C 0 0 0 0 0 0 4.5364 0.4171 -9.2270 C 0 0 0 0 0 0 3.6689 0.3138 -7.9526 C 0 0 0 0 0 0 2.7737 1.5683 -7.7846 C 0 0 0 0 0 0 1.8947 1.6832 -9.0551 C 0 0 0 0 0 0 2.7643 1.7873 -10.3307 C 0 0 0 0 0 0 3.7103 2.8012 -7.7284 C 0 0 0 0 0 0 4.5787 2.9039 -9.0049 C 0 0 0 0 0 0 1.9015 1.4937 -6.5292 C 0 0 0 0 0 0 1.0375 2.4601 -6.1523 C 0 0 0 0 0 0 0.2345 2.3265 -4.9350 C 0 0 0 0 0 0 -0.5352 3.2127 -4.5652 O 0 0 0 0 0 0 0.4204 1.0695 -4.1801 C 0 0 0 0 0 0 -0.3165 0.8105 -3.0042 C 0 0 0 0 0 0 -0.1169 -0.3911 -2.2953 C 0 0 0 0 0 0 0.8034 -1.3433 -2.7803 C 0 0 0 0 0 0 1.5357 -1.0859 -3.9551 C 0 0 0 0 0 0 1.3497 0.1196 -4.6594 C 0 0 0 0 0 0 2.0814 0.3362 -5.8041 O 0 0 0 0 0 0 -0.8400 -0.6381 -1.1613 O 0 0 0 0 0 0 -0.0748 -0.3657 0.3178 S 0 0 0 0 0 0 1.1256 -1.2100 0.3576 O 0 0 0 0 0 0 -1.1003 -0.4800 1.3606 O 0 0 0 0 0 0 0.4923 1.2264 0.3785 N 0 0 0 0 0 0 7.8181 4.1099 -15.1604 H 0 0 0 0 0 0 6.5431 3.3250 -16.0920 H 0 0 0 0 0 0 6.6649 5.0813 -16.0695 H 0 0 0 0 0 0 4.8153 4.3503 -14.5753 H 0 0 0 0 0 0 6.0782 5.1278 -13.6525 H 0 0 0 0 0 0 7.0022 2.8791 -13.0221 H 0 0 0 0 0 0 5.7389 2.1014 -13.9451 H 0 0 0 0 0 0 4.0140 3.1570 -12.4746 H 0 0 0 0 0 0 5.2779 3.9351 -11.5511 H 0 0 0 0 0 0 6.2119 1.6837 -10.9426 H 0 0 0 0 0 0 4.9557 0.9105 -11.8605 H 0 0 0 0 0 0 5.5905 0.3402 -8.9563 H 0 0 0 0 0 0 4.3308 -0.4349 -9.8766 H 0 0 0 0 0 0 4.3161 0.1903 -7.0829 H 0 0 0 0 0 0 3.0545 -0.5863 -8.0049 H 0 0 0 0 0 0 1.2342 0.8182 -9.1308 H 0 0 0 0 0 0 1.2428 2.5553 -8.9956 H 0 0 0 0 0 0 2.5172 2.7138 -10.8485 H 0 0 0 0 0 0 2.5111 0.9789 -11.0180 H 0 0 0 0 0 0 3.1331 3.7194 -7.6152 H 0 0 0 0 0 0 4.3546 2.7401 -6.8501 H 0 0 0 0 0 0 5.6356 2.9016 -8.7346 H 0 0 0 0 0 0 4.3898 3.8661 -9.4807 H 0 0 0 0 0 0 0.9150 3.3593 -6.7354 H 0 0 0 0 0 0 -1.0420 1.5321 -2.6538 H 0 0 0 0 0 0 0.9539 -2.2720 -2.2472 H 0 0 0 0 0 0 2.2428 -1.8170 -4.3198 H 0 0 0 0 0 0 1.5072 1.1777 0.3614 H 0 0 0 0 0 0 0.1343 1.7268 -0.4283 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 1 0 0 0 6 13 1 0 0 0 6 7 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 43 1 0 0 0 8 44 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 14 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 10 46 1 0 0 0 11 47 1 0 0 0 11 48 1 0 0 0 12 13 1 0 0 0 12 49 1 0 0 0 12 50 1 0 0 0 13 51 1 0 0 0 13 52 1 0 0 0 14 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 53 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 54 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 2 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 23 24 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 2 0 0 0 26 29 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 M END > ZINC03818814 > -22.399 > 4.27008e-05 > 1 > ZINC03818814-1021 $$$$ ZINC03819817 3D Structure written by MMmdl. 56 56 0 0 1 0 999 V2000 3.7502 2.1523 -5.0962 C 0 0 0 0 0 0 3.4742 3.3721 -4.2101 C 0 0 0 0 0 0 3.2510 2.9886 -2.7405 C 0 0 0 0 0 0 2.9616 4.2092 -1.8489 C 0 0 0 0 0 0 2.8261 3.8676 -0.3462 C 0 0 1 0 0 0 3.7176 3.3189 -0.0337 H 0 0 0 0 0 0 2.7174 5.1270 0.5357 C 0 0 0 0 0 0 1.6317 5.5400 0.9612 O 0 0 0 0 0 0 4.0339 5.8788 0.8594 C 0 0 0 0 0 0 5.1259 5.5484 0.3919 O 0 0 0 0 0 0 3.8008 6.9061 1.6898 N 0 0 0 0 0 0 4.7046 7.8353 2.2335 C 0 0 0 0 0 0 6.1133 7.8707 2.0134 C 0 0 0 0 0 0 6.5251 8.9427 2.7534 C 0 0 0 0 0 0 5.3989 9.4675 3.3487 N 0 0 0 0 0 0 5.3828 10.2724 3.9619 H 0 0 0 0 0 0 4.2746 8.7932 3.0351 N 0 0 0 0 0 0 1.6500 3.0249 -0.1295 N 0 0 0 0 0 0 1.6617 1.6678 0.0924 C 0 0 0 0 0 0 2.6543 0.9437 0.1005 O 0 0 0 0 0 0 0.3997 1.2688 0.2919 O 0 0 0 0 0 0 0.0920 -0.1043 0.5220 C 0 0 0 0 0 0 -0.5004 -0.2284 1.9520 C 0 0 0 0 0 0 0.5356 0.1457 3.0259 C 0 0 0 0 0 0 -1.8005 0.5732 2.1491 C 0 0 0 0 0 0 -0.8233 -0.5992 -0.6316 C 0 0 0 0 0 0 -0.1262 -0.4633 -1.9985 C 0 0 0 0 0 0 -1.2871 -2.0545 -0.4407 C 0 0 0 0 0 0 4.6430 1.6196 -4.7669 H 0 0 0 0 0 0 2.9154 1.4510 -5.0744 H 0 0 0 0 0 0 3.9059 2.4510 -6.1332 H 0 0 0 0 0 0 2.5986 3.9007 -4.5892 H 0 0 0 0 0 0 4.3114 4.0674 -4.2856 H 0 0 0 0 0 0 4.1300 2.4640 -2.3624 H 0 0 0 0 0 0 2.4238 2.2807 -2.6792 H 0 0 0 0 0 0 2.0589 4.7134 -2.1975 H 0 0 0 0 0 0 3.7746 4.9255 -1.9808 H 0 0 0 0 0 0 2.8313 7.0189 1.9524 H 0 0 0 0 0 0 6.7258 7.2156 1.4103 H 0 0 0 0 0 0 7.5082 9.3661 2.9021 H 0 0 0 0 0 0 0.7550 3.4795 -0.0247 H 0 0 0 0 0 0 0.9964 -0.7145 0.4950 H 0 0 0 0 0 0 -0.7344 -1.2785 2.1252 H 0 0 0 0 0 0 0.7941 1.2042 2.9839 H 0 0 0 0 0 0 0.1582 -0.0609 4.0276 H 0 0 0 0 0 0 1.4570 -0.4238 2.8980 H 0 0 0 0 0 0 -2.5863 0.2393 1.4723 H 0 0 0 0 0 0 -2.1818 0.4566 3.1638 H 0 0 0 0 0 0 -1.6432 1.6385 1.9776 H 0 0 0 0 0 0 -1.7131 0.0303 -0.6635 H 0 0 0 0 0 0 0.8074 -1.0266 -2.0247 H 0 0 0 0 0 0 -0.7599 -0.8303 -2.8062 H 0 0 0 0 0 0 0.1100 0.5760 -2.2281 H 0 0 0 0 0 0 -0.4383 -2.7290 -0.3229 H 0 0 0 0 0 0 -1.9288 -2.1644 0.4330 H 0 0 0 0 0 0 -1.8662 -2.3985 -1.2981 H 0 0 0 0 0 0 1 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 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 2 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 40 1 0 0 0 15 16 1 0 0 0 15 17 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 22 23 1 0 0 0 22 26 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC03819817 > 5_S_18_7_4_6 > -17.334 > 9.27802e-05 > 1 > 5_S_18_7_4_6 > 5_S_18_7_4_6 > ZINC03819817-1022 $$$$ ZINC03819817 3D Structure written by MMmdl. 56 56 0 0 1 0 999 V2000 3.7290 2.1632 -5.1105 C 0 0 0 0 0 0 3.4630 3.3820 -4.2198 C 0 0 0 0 0 0 3.2477 2.9957 -2.7497 C 0 0 0 0 0 0 2.9688 4.2152 -1.8533 C 0 0 0 0 0 0 2.8370 3.8671 -0.3520 C 0 0 1 0 0 0 3.7284 3.3153 -0.0446 H 0 0 0 0 0 0 2.7339 5.1240 0.5337 C 0 0 0 0 0 0 1.6529 5.5422 0.9680 O 0 0 0 0 0 0 4.0509 5.8753 0.8568 C 0 0 0 0 0 0 5.1433 5.5497 0.3899 O 0 0 0 0 0 0 3.8131 6.9025 1.6901 N 0 0 0 0 0 0 4.6817 7.8012 2.2144 C 0 0 0 0 0 0 6.0350 7.8850 2.0430 C 0 0 0 0 0 0 6.3863 9.0173 2.8342 C 0 0 0 0 0 0 5.3379 9.5718 3.4333 N 0 0 0 0 0 0 3.3492 9.0227 3.3658 H 0 0 0 0 0 0 4.2880 8.8191 3.0495 N 0 0 0 0 0 0 1.6576 3.0280 -0.1385 N 0 0 0 0 0 0 1.6688 1.6751 0.1087 C 0 0 0 0 0 0 2.6634 0.9556 0.1531 O 0 0 0 0 0 0 0.4039 1.2753 0.2866 O 0 0 0 0 0 0 0.0953 -0.0955 0.5295 C 0 0 0 0 0 0 -0.5250 -0.2022 1.9491 C 0 0 0 0 0 0 0.4885 0.1889 3.0382 C 0 0 0 0 0 0 -1.8309 0.5980 2.1097 C 0 0 0 0 0 0 -0.7957 -0.6086 -0.6352 C 0 0 0 0 0 0 -0.0723 -0.4887 -1.9898 C 0 0 0 0 0 0 -1.2587 -2.0627 -0.4341 C 0 0 0 0 0 0 4.6221 1.6266 -4.7883 H 0 0 0 0 0 0 2.8919 1.4649 -5.0853 H 0 0 0 0 0 0 3.8793 2.4639 -6.1477 H 0 0 0 0 0 0 2.5871 3.9146 -4.5924 H 0 0 0 0 0 0 4.3024 4.0743 -4.2991 H 0 0 0 0 0 0 4.1274 2.4671 -2.3789 H 0 0 0 0 0 0 2.4186 2.2904 -2.6848 H 0 0 0 0 0 0 2.0677 4.7256 -2.1972 H 0 0 0 0 0 0 3.7857 4.9269 -1.9857 H 0 0 0 0 0 0 2.8348 6.9847 1.9331 H 0 0 0 0 0 0 6.6815 7.2503 1.4539 H 0 0 0 0 0 0 7.3642 9.4501 2.9905 H 0 0 0 0 0 0 0.7580 3.4792 -0.0672 H 0 0 0 0 0 0 1.0016 -0.7035 0.5284 H 0 0 0 0 0 0 -0.7596 -1.2506 2.1315 H 0 0 0 0 0 0 0.7454 1.2473 2.9874 H 0 0 0 0 0 0 0.0919 -0.0059 4.0348 H 0 0 0 0 0 0 1.4136 -0.3800 2.9361 H 0 0 0 0 0 0 -2.6023 0.2523 1.4222 H 0 0 0 0 0 0 -2.2319 0.4937 3.1181 H 0 0 0 0 0 0 -1.6735 1.6614 1.9268 H 0 0 0 0 0 0 -1.6866 0.0174 -0.6930 H 0 0 0 0 0 0 0.8632 -1.0494 -1.9903 H 0 0 0 0 0 0 -0.6889 -0.8684 -2.8048 H 0 0 0 0 0 0 0.1654 0.5482 -2.2288 H 0 0 0 0 0 0 -0.4104 -2.7329 -0.2907 H 0 0 0 0 0 0 -1.9172 -2.1634 0.4283 H 0 0 0 0 0 0 -1.8198 -2.4201 -1.2980 H 0 0 0 0 0 0 1 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 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 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 39 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 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 22 23 1 0 0 0 22 26 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC03819817 > 5_S_18_7_4_6 > -2.54462 > 4.63253e-05 > 1 > 5_S_18_7_4_6 > 5_S_18_7_4_6 > ZINC03819817-1023 $$$$ ZINC03819817 3D Structure written by MMmdl. 56 56 0 0 1 0 999 V2000 3.7290 2.1632 -5.1105 C 0 0 0 0 0 0 3.4630 3.3820 -4.2198 C 0 0 0 0 0 0 3.2477 2.9957 -2.7497 C 0 0 0 0 0 0 2.9688 4.2152 -1.8533 C 0 0 0 0 0 0 2.8370 3.8671 -0.3520 C 0 0 1 0 0 0 3.7284 3.3153 -0.0446 H 0 0 0 0 0 0 2.7339 5.1240 0.5337 C 0 0 0 0 0 0 1.6529 5.5422 0.9680 O 0 0 0 0 0 0 4.0509 5.8753 0.8568 C 0 0 0 0 0 0 5.1433 5.5497 0.3899 O 0 0 0 0 0 0 3.8131 6.9025 1.6901 N 0 0 0 0 0 0 4.6817 7.8012 2.2144 C 0 0 0 0 0 0 6.0350 7.8850 2.0430 C 0 0 0 0 0 0 6.3863 9.0173 2.8342 C 0 0 0 0 0 0 5.3379 9.5718 3.4333 N 0 0 0 0 0 0 3.3492 9.0227 3.3658 H 0 0 0 0 0 0 4.2880 8.8191 3.0495 N 0 0 0 0 0 0 1.6576 3.0280 -0.1385 N 0 0 0 0 0 0 1.6688 1.6751 0.1087 C 0 0 0 0 0 0 2.6634 0.9556 0.1531 O 0 0 0 0 0 0 0.4039 1.2753 0.2866 O 0 0 0 0 0 0 0.0953 -0.0955 0.5295 C 0 0 0 0 0 0 -0.5250 -0.2022 1.9491 C 0 0 0 0 0 0 0.4885 0.1889 3.0382 C 0 0 0 0 0 0 -1.8309 0.5980 2.1097 C 0 0 0 0 0 0 -0.7957 -0.6086 -0.6352 C 0 0 0 0 0 0 -0.0723 -0.4887 -1.9898 C 0 0 0 0 0 0 -1.2587 -2.0627 -0.4341 C 0 0 0 0 0 0 4.6221 1.6266 -4.7883 H 0 0 0 0 0 0 2.8919 1.4649 -5.0853 H 0 0 0 0 0 0 3.8793 2.4639 -6.1477 H 0 0 0 0 0 0 2.5871 3.9146 -4.5924 H 0 0 0 0 0 0 4.3024 4.0743 -4.2991 H 0 0 0 0 0 0 4.1274 2.4671 -2.3789 H 0 0 0 0 0 0 2.4186 2.2904 -2.6848 H 0 0 0 0 0 0 2.0677 4.7256 -2.1972 H 0 0 0 0 0 0 3.7857 4.9269 -1.9857 H 0 0 0 0 0 0 2.8348 6.9847 1.9331 H 0 0 0 0 0 0 6.6815 7.2503 1.4539 H 0 0 0 0 0 0 7.3642 9.4501 2.9905 H 0 0 0 0 0 0 0.7580 3.4792 -0.0672 H 0 0 0 0 0 0 1.0016 -0.7035 0.5284 H 0 0 0 0 0 0 -0.7596 -1.2506 2.1315 H 0 0 0 0 0 0 0.7454 1.2473 2.9874 H 0 0 0 0 0 0 0.0919 -0.0059 4.0348 H 0 0 0 0 0 0 1.4136 -0.3800 2.9361 H 0 0 0 0 0 0 -2.6023 0.2523 1.4222 H 0 0 0 0 0 0 -2.2319 0.4937 3.1181 H 0 0 0 0 0 0 -1.6735 1.6614 1.9268 H 0 0 0 0 0 0 -1.6866 0.0174 -0.6930 H 0 0 0 0 0 0 0.8632 -1.0494 -1.9903 H 0 0 0 0 0 0 -0.6889 -0.8684 -2.8048 H 0 0 0 0 0 0 0.1654 0.5482 -2.2288 H 0 0 0 0 0 0 -0.4104 -2.7329 -0.2907 H 0 0 0 0 0 0 -1.9172 -2.1634 0.4283 H 0 0 0 0 0 0 -1.8198 -2.4201 -1.2980 H 0 0 0 0 0 0 1 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 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 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 39 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 16 17 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 22 23 1 0 0 0 22 26 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 M END > ZINC03819817 > 5_S_18_7_4_6 > -2.54462 > 4.63253e-05 > 1 > 5_S_18_7_4_6 > 5_S_18_7_4_6 > ZINC03819817-1024 $$$$ ZINC03822842 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 3.8868 2.8658 -3.6343 C 0 0 0 0 0 0 4.1275 2.9758 -2.2005 N 0 0 0 0 0 0 5.2467 3.4295 -1.5773 C 0 0 0 0 0 0 5.1781 3.3843 -0.2423 N 0 0 0 0 0 0 3.9030 2.8930 -0.0027 C 0 0 0 0 0 0 3.2534 2.6537 -1.1596 C 0 0 0 0 0 0 1.8790 2.1524 -1.1979 C 0 0 0 0 0 0 1.3055 1.9633 -2.2731 O 0 0 0 0 0 0 1.3184 1.9273 0.0286 N 0 0 0 0 0 0 1.9576 2.1536 1.2334 C 0 0 0 0 0 0 1.3931 1.9261 2.3077 O 0 0 0 0 0 0 3.2410 2.6412 1.2210 N 0 0 0 0 0 0 3.9635 2.9280 2.4694 C 0 0 0 0 0 0 3.7209 4.3720 2.9444 C 0 0 0 0 0 0 4.4862 4.7020 4.2309 C 0 0 0 0 0 0 4.2125 6.0359 4.6038 O 0 0 0 0 0 0 -0.0652 1.3959 0.0586 C 0 0 0 0 0 0 -0.1191 -0.0787 0.0662 C 0 0 0 0 0 0 -0.1396 -1.2991 0.0735 C 0 0 0 0 0 0 6.4281 3.9143 -2.2920 C 0 0 0 0 0 0 7.5724 4.2686 -1.6753 C 0 0 0 0 0 0 8.8002 4.7707 -2.3180 C 0 0 0 0 0 0 8.9127 4.9502 -3.7154 C 0 0 0 0 0 0 10.1102 5.4323 -4.2763 C 0 0 0 0 0 0 11.2079 5.7403 -3.4514 C 0 0 0 0 0 0 11.1150 5.5672 -2.0492 C 0 0 0 0 0 0 9.9093 5.0837 -1.5028 C 0 0 0 0 0 0 12.1350 5.8412 -1.1642 O 0 0 0 0 0 0 13.3592 6.3374 -1.6850 C 0 0 0 0 0 0 3.4272 3.7835 -4.0018 H 0 0 0 0 0 0 4.8157 2.6853 -4.1733 H 0 0 0 0 0 0 3.2289 2.0255 -3.8517 H 0 0 0 0 0 0 3.6781 2.2236 3.2528 H 0 0 0 0 0 0 5.0315 2.7660 2.3182 H 0 0 0 0 0 0 4.0197 5.0693 2.1599 H 0 0 0 0 0 0 2.6542 4.5304 3.1105 H 0 0 0 0 0 0 4.1878 4.0310 5.0379 H 0 0 0 0 0 0 5.5599 4.5800 4.0802 H 0 0 0 0 0 0 4.6883 6.2384 5.3958 H 0 0 0 0 0 0 -0.6533 1.7407 -0.7937 H 0 0 0 0 0 0 -0.6187 1.7505 0.9298 H 0 0 0 0 0 0 -0.1637 -2.3658 0.0840 H 0 0 0 0 0 0 6.3523 3.9939 -3.3625 H 0 0 0 0 0 0 7.6119 4.1826 -0.5979 H 0 0 0 0 0 0 8.0915 4.7250 -4.3775 H 0 0 0 0 0 0 10.1874 5.5670 -5.3452 H 0 0 0 0 0 0 12.1087 6.1074 -3.9185 H 0 0 0 0 0 0 9.8432 4.9537 -0.4324 H 0 0 0 0 0 0 13.8205 5.6228 -2.3679 H 0 0 0 0 0 0 13.2173 7.2895 -2.1980 H 0 0 0 0 0 0 14.0567 6.5062 -0.8647 H 0 0 0 0 0 0 1 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 1 0 0 0 3 4 2 0 0 0 3 20 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 17 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 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 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 3 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 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 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 > ZINC03822842 > 8.43103 > 7.25021e-05 > 1 > ZINC03822842-1025 $$$$ ZINC03822842 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 3.9274 2.9286 -3.6391 C 0 0 0 0 0 0 4.0963 2.9615 -2.1747 N 0 0 0 0 0 0 5.2340 3.3669 -1.5704 C 0 0 0 0 0 0 3.8194 2.8254 0.0130 C 0 0 0 0 0 0 3.2119 2.6217 -1.1727 C 0 0 0 0 0 0 1.8063 2.1108 -1.2026 C 0 0 0 0 0 0 1.2527 1.8933 -2.2791 O 0 0 0 0 0 0 1.2284 1.9235 0.0218 N 0 0 0 0 0 0 1.8528 2.1501 1.2305 C 0 0 0 0 0 0 1.2673 1.9794 2.2979 O 0 0 0 0 0 0 3.1575 2.5739 1.2359 N 0 0 0 0 0 0 3.8787 2.8030 2.5014 C 0 0 0 0 0 0 3.9620 4.3017 2.8399 C 0 0 0 0 0 0 4.6894 4.5846 4.1613 C 0 0 0 0 0 0 4.9293 5.9714 4.2166 O 0 0 0 0 0 0 -0.1664 1.4202 0.0424 C 0 0 0 0 0 0 -0.2488 -0.0526 0.0803 C 0 0 0 0 0 0 -0.2993 -1.2716 0.1103 C 0 0 0 0 0 0 6.4517 3.8354 -2.2510 C 0 0 0 0 0 0 7.5465 4.3124 -1.6270 C 0 0 0 0 0 0 8.7840 4.7839 -2.2741 C 0 0 0 0 0 0 8.9633 4.7899 -3.6766 C 0 0 0 0 0 0 10.1691 5.2515 -4.2370 C 0 0 0 0 0 0 11.2090 5.7116 -3.4081 C 0 0 0 0 0 0 11.0485 5.7134 -2.0020 C 0 0 0 0 0 0 9.8362 5.2488 -1.4553 C 0 0 0 0 0 0 12.0061 6.1428 -1.1102 O 0 0 0 0 0 0 13.2368 6.6273 -1.6295 C 0 0 0 0 0 0 4.1514 3.9119 -4.0561 H 0 0 0 0 0 0 4.6061 2.1890 -4.0671 H 0 0 0 0 0 0 2.9074 2.6677 -3.9163 H 0 0 0 0 0 0 3.4243 2.2674 3.3384 H 0 0 0 0 0 0 4.8828 2.3840 2.4236 H 0 0 0 0 0 0 4.4697 4.8376 2.0379 H 0 0 0 0 0 0 2.9577 4.7264 2.8979 H 0 0 0 0 0 0 4.0850 4.2721 5.0152 H 0 0 0 0 0 0 5.6424 4.0560 4.2175 H 0 0 0 0 0 0 5.2345 6.2092 5.0836 H 0 0 0 0 0 0 -0.7381 1.7551 -0.8256 H 0 0 0 0 0 0 -0.7293 1.8016 0.8967 H 0 0 0 0 0 0 -0.3706 -2.3373 0.1368 H 0 0 0 0 0 0 6.4426 3.7771 -3.3286 H 0 0 0 0 0 0 7.5559 4.3719 -0.5494 H 0 0 0 0 0 0 8.1933 4.4468 -4.3497 H 0 0 0 0 0 0 10.3001 5.2540 -5.3097 H 0 0 0 0 0 0 12.1187 6.0576 -3.8754 H 0 0 0 0 0 0 9.7295 5.2577 -0.3807 H 0 0 0 0 0 0 13.7640 5.8557 -2.1921 H 0 0 0 0 0 0 13.0854 7.4998 -2.2665 H 0 0 0 0 0 0 13.8814 6.9307 -0.8045 H 0 0 0 0 0 0 5.0813 3.2985 -0.2361 N 0 3 0 0 0 0 5.7825 3.5695 0.4418 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 5 1 0 0 0 2 3 1 0 0 0 3 19 1 0 0 0 3 51 2 0 0 0 4 11 1 0 0 0 4 5 2 0 0 0 4 51 1 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 16 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 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 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 3 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 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 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03822842 > 34.4504 > 6.17703e-05 > 1 > ZINC03822842-1026 $$$$ ZINC03837328 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.9367 9.5223 0.6596 C 0 0 0 0 0 0 0.6492 8.9249 0.1154 C 0 0 0 0 0 0 -0.0093 9.3916 -0.9690 C 0 0 0 0 0 0 0.3817 10.5514 -1.8715 C 0 0 0 0 0 0 -0.5480 11.7561 -1.6379 C 0 0 0 0 0 0 -0.1954 12.9326 -2.5652 C 0 0 0 0 0 0 -0.2011 12.5209 -4.0484 C 0 0 0 0 0 0 0.6910 11.2911 -4.2910 C 0 0 0 0 0 0 0.3373 10.1250 -3.3511 C 0 0 0 0 0 0 -1.5209 12.2254 -4.4576 O 0 0 0 0 0 0 0.1712 7.7163 0.9106 C 0 0 0 0 0 0 -0.9646 7.0884 0.3367 O 0 0 0 0 0 0 -1.3686 5.9092 0.8144 C 0 0 0 0 0 0 -0.8681 5.3212 1.7723 O 0 0 0 0 0 0 -2.5220 5.3453 -0.0406 C 0 0 2 0 0 0 -2.6779 5.9649 -0.9256 H 0 0 0 0 0 0 -3.8257 5.4260 0.7936 C 0 0 0 0 0 0 -4.9341 4.5878 0.1476 C 0 0 0 0 0 0 -4.5194 3.1083 0.0627 C 0 0 0 0 0 0 -2.9986 2.8886 0.2155 C 0 0 0 0 0 0 -2.2237 3.9463 -0.4633 N 0 0 0 0 0 0 -1.2646 3.5946 -1.3704 C 0 0 0 0 0 0 -0.9126 2.4300 -1.5771 O 0 0 0 0 0 0 -0.6307 4.7472 -2.2072 C 0 0 0 0 0 0 -1.3072 5.2905 -3.0846 O 0 0 0 0 0 0 0.7593 5.2015 -1.8787 C 0 0 0 0 0 0 1.5756 4.5434 -0.9238 C 0 0 0 0 0 0 2.8610 5.0335 -0.6209 C 0 0 0 0 0 0 3.3500 6.1834 -1.2673 C 0 0 0 0 0 0 2.5540 6.8414 -2.2221 C 0 0 0 0 0 0 1.2690 6.3520 -2.5261 C 0 0 0 0 0 0 2.7782 8.8711 0.4215 H 0 0 0 0 0 0 2.1532 10.5173 0.2778 H 0 0 0 0 0 0 1.8758 9.6098 1.7446 H 0 0 0 0 0 0 -0.9255 8.9039 -1.2700 H 0 0 0 0 0 0 1.4036 10.8587 -1.6603 H 0 0 0 0 0 0 -1.5846 11.4599 -1.8063 H 0 0 0 0 0 0 -0.4854 12.0781 -0.5978 H 0 0 0 0 0 0 0.7967 13.3032 -2.3034 H 0 0 0 0 0 0 -0.8812 13.7631 -2.3951 H 0 0 0 0 0 0 0.1576 13.3517 -4.6584 H 0 0 0 0 0 0 1.7344 11.5690 -4.1372 H 0 0 0 0 0 0 0.6124 10.9696 -5.3304 H 0 0 0 0 0 0 1.0266 9.2988 -3.5241 H 0 0 0 0 0 0 -0.6574 9.7529 -3.6025 H 0 0 0 0 0 0 -2.0625 12.9881 -4.3245 H 0 0 0 0 0 0 -0.0588 8.0250 1.9312 H 0 0 0 0 0 0 0.9933 7.0002 0.9639 H 0 0 0 0 0 0 -4.1459 6.4658 0.8755 H 0 0 0 0 0 0 -3.6629 5.0812 1.8172 H 0 0 0 0 0 0 -5.1318 4.9700 -0.8553 H 0 0 0 0 0 0 -5.8680 4.6879 0.7024 H 0 0 0 0 0 0 -4.8573 2.6986 -0.8904 H 0 0 0 0 0 0 -5.0353 2.5332 0.8328 H 0 0 0 0 0 0 -2.7561 1.8794 -0.1224 H 0 0 0 0 0 0 -2.7250 2.9065 1.2717 H 0 0 0 0 0 0 1.2362 3.6573 -0.4057 H 0 0 0 0 0 0 3.4733 4.5239 0.1095 H 0 0 0 0 0 0 4.3361 6.5583 -1.0340 H 0 0 0 0 0 0 2.9257 7.7256 -2.7199 H 0 0 0 0 0 0 0.6676 6.8756 -3.2570 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 2 0 0 0 2 11 1 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 9 1 0 0 0 4 5 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 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 46 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 11 48 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 21 1 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 17 50 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 19 54 1 0 0 0 20 21 1 0 0 0 20 55 1 0 0 0 20 56 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 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 27 57 1 0 0 0 28 29 1 0 0 0 28 58 1 0 0 0 29 30 2 0 0 0 29 59 1 0 0 0 30 31 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 M END > ZINC03837328 > 15_S_21_13_17_16 > 52.0842 > 9.71078e-05 > 1 > 15_S_21_13_17_16 > 15_S_21_13_17_16 > ZINC03837328-1027 $$$$ ZINC03837410 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.9008 -0.8532 -1.4147 C 0 0 0 0 0 0 3.5943 0.4180 -0.8605 O 0 0 0 0 0 0 2.2999 0.6447 -0.4402 C 0 0 0 0 0 0 1.2442 -0.2985 -0.5263 C 0 0 0 0 0 0 -0.0525 0.0308 -0.0694 C 0 0 0 0 0 0 -0.3021 1.3063 0.4813 C 0 0 0 0 0 0 0.7431 2.2411 0.5655 C 0 0 0 0 0 0 2.0280 1.9120 0.1096 C 0 0 0 0 0 0 3.0239 2.8385 0.2023 O 0 0 0 0 0 0 0.5538 3.4833 1.0820 O 0 0 0 0 0 0 -1.1747 -0.9872 -0.1765 C 0 0 0 0 0 0 -1.6800 -1.1805 -1.6226 C 0 0 2 0 0 0 -0.9312 -1.7195 -2.2046 H 0 0 0 0 0 0 -1.9932 0.1332 -2.3515 C 0 0 0 0 0 0 -3.1555 -0.1504 -3.1101 O 0 0 0 0 0 0 -3.7884 -1.2684 -2.7517 C 0 0 0 0 0 0 -4.8407 -1.6552 -3.2517 O 0 0 0 0 0 0 -2.9738 -1.9491 -1.7317 C 0 0 0 0 0 0 -3.2859 -3.0696 -1.0376 C 0 0 0 0 0 0 -4.5376 -3.8495 -0.9940 C 0 0 0 0 0 0 -5.8086 -3.2417 -0.9599 C 0 0 0 0 0 0 -6.9936 -4.0154 -0.9287 C 0 0 0 0 0 0 -6.8882 -5.4310 -0.8797 C 0 0 0 0 0 0 -5.6205 -6.0544 -0.9207 C 0 0 0 0 0 0 -4.4536 -5.2546 -0.9763 C 0 0 0 0 0 0 -5.5984 -7.4345 -0.8908 O 0 0 0 0 0 0 -4.3519 -8.0976 -1.0323 C 0 0 0 0 0 0 -7.9881 -6.2590 -0.8354 O 0 0 0 0 0 0 -8.9812 -5.9477 0.1309 C 0 0 0 0 0 0 -8.2481 -3.4406 -0.9483 O 0 0 0 0 0 0 -8.3660 -2.1141 -1.4441 C 0 0 0 0 0 0 3.7313 -1.6541 -0.6937 H 0 0 0 0 0 0 3.3160 -1.0472 -2.3150 H 0 0 0 0 0 0 4.9539 -0.8800 -1.6945 H 0 0 0 0 0 0 1.4083 -1.2812 -0.9409 H 0 0 0 0 0 0 -1.2857 1.5773 0.8373 H 0 0 0 0 0 0 3.8159 2.4498 -0.1453 H 0 0 0 0 0 0 1.4004 3.9135 1.0301 H 0 0 0 0 0 0 -0.8253 -1.9347 0.2354 H 0 0 0 0 0 0 -2.0003 -0.6671 0.4616 H 0 0 0 0 0 0 -2.2259 0.9351 -1.6500 H 0 0 0 0 0 0 -1.1697 0.4596 -2.9871 H 0 0 0 0 0 0 -2.5390 -3.4304 -0.3472 H 0 0 0 0 0 0 -5.8624 -2.1650 -0.9580 H 0 0 0 0 0 0 -3.4745 -5.7059 -1.0047 H 0 0 0 0 0 0 -4.5185 -9.1747 -1.0406 H 0 0 0 0 0 0 -3.8629 -7.8329 -1.9708 H 0 0 0 0 0 0 -3.6852 -7.8743 -0.1986 H 0 0 0 0 0 0 -9.4563 -6.8698 0.4648 H 0 0 0 0 0 0 -8.5669 -5.4523 1.0107 H 0 0 0 0 0 0 -9.7596 -5.3175 -0.2990 H 0 0 0 0 0 0 -9.4188 -1.8842 -1.6065 H 0 0 0 0 0 0 -7.9783 -1.3874 -0.7295 H 0 0 0 0 0 0 -7.8512 -1.9918 -2.3988 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 11 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 38 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 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 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 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03837410 > 12_S_14_18_11_13 > 21.1734 > 0.000133435 > 1 > 12_S_14_18_11_13 > 12_S_14_18_11_13 > ZINC03837410-1028 $$$$ ZINC03849411 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -4.7094 4.1768 0.2475 C 0 0 0 0 0 0 -3.4092 3.8354 -0.4947 C 0 0 0 0 0 0 -2.1661 4.1783 0.3425 C 0 0 0 0 0 0 -0.8695 3.7445 -0.3667 C 0 0 0 0 0 0 -0.8736 2.3194 -0.7001 N 0 0 0 0 0 0 -2.0096 2.0261 -1.5744 C 0 0 0 0 0 0 -3.3504 2.3523 -0.8939 C 0 0 0 0 0 0 0.2287 1.4939 -0.4787 C 0 0 0 0 0 0 1.4805 1.9220 -0.6550 N 0 0 0 0 0 0 2.2355 0.8031 -0.3376 C 0 0 0 0 0 0 1.4450 -0.2401 -0.0113 C 0 0 0 0 0 0 0.1226 0.2062 -0.0516 N 0 0 0 0 0 0 -1.0666 -0.5380 0.3587 C 0 0 0 0 0 0 -1.2199 -0.5282 1.8690 C 0 0 0 0 0 0 -1.0747 -1.7141 2.6170 C 0 0 0 0 0 0 -1.2262 -1.6917 4.0181 C 0 0 0 0 0 0 -1.5441 -0.4924 4.7014 C 0 0 0 0 0 0 -1.6650 0.6940 3.9382 C 0 0 0 0 0 0 -1.5145 0.6766 2.5380 C 0 0 0 0 0 0 -1.6543 -0.4593 6.1366 N 0 0 0 0 0 0 -2.1530 -1.7208 6.5680 O 0 0 0 0 0 0 -2.7162 0.4355 6.4690 O 0 5 0 0 0 0 1.9830 -1.5552 0.3327 C 0 0 0 0 0 0 1.2425 -2.5260 0.4980 O 0 0 0 0 0 0 3.3460 -1.6098 0.3971 N 0 0 0 0 0 0 4.1881 -0.5667 0.0746 C 0 0 0 0 0 0 5.4158 -0.7025 0.1111 O 0 0 0 0 0 0 3.6391 0.6275 -0.3132 N 0 0 0 0 0 0 4.5043 1.7533 -0.6763 C 0 0 0 0 0 0 3.9733 -2.8860 0.7938 C 0 0 0 0 0 0 -4.7494 5.2353 0.5059 H 0 0 0 0 0 0 -5.5839 3.9526 -0.3637 H 0 0 0 0 0 0 -4.7976 3.6071 1.1740 H 0 0 0 0 0 0 -3.3752 4.4324 -1.4071 H 0 0 0 0 0 0 -2.2275 3.6919 1.3166 H 0 0 0 0 0 0 -2.1319 5.2497 0.5425 H 0 0 0 0 0 0 -0.0171 3.9634 0.2788 H 0 0 0 0 0 0 -0.7197 4.3257 -1.2773 H 0 0 0 0 0 0 -1.9079 2.6178 -2.4853 H 0 0 0 0 0 0 -1.9850 0.9876 -1.9030 H 0 0 0 0 0 0 -3.4805 1.7245 -0.0108 H 0 0 0 0 0 0 -4.1738 2.1125 -1.5674 H 0 0 0 0 0 0 -1.9645 -0.1035 -0.0667 H 0 0 0 0 0 0 -1.0175 -1.5557 -0.0262 H 0 0 0 0 0 0 -0.8414 -2.6489 2.1300 H 0 0 0 0 0 0 -1.0989 -2.6033 4.5821 H 0 0 0 0 0 0 -1.8814 1.6236 4.4427 H 0 0 0 0 0 0 -1.6243 1.5952 1.9840 H 0 0 0 0 0 0 -3.0375 -1.4323 6.7441 H 0 0 0 0 0 0 5.2027 1.4645 -1.4627 H 0 0 0 0 0 0 3.9421 2.6140 -1.0388 H 0 0 0 0 0 0 5.0830 2.0773 0.1895 H 0 0 0 0 0 0 4.3890 -3.3864 -0.0813 H 0 0 0 0 0 0 4.7853 -2.7235 1.5049 H 0 0 0 0 0 0 3.2892 -3.5834 1.2801 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 3 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 39 1 0 0 0 6 40 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 12 1 0 0 0 8 9 2 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 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 19 2 0 0 0 14 15 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 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 49 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M CHG 1 22 -1 M END > ZINC03849411 > -25.3395 > 7.6652e-05 > 1 > ZINC03849411-1029 $$$$ ZINC03849411 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -5.0166 4.2828 -0.3491 C 0 0 0 0 0 0 -3.5407 3.9133 -0.5571 C 0 0 0 0 0 0 -2.7723 3.8647 0.7741 C 0 0 0 0 0 0 -1.3068 3.4372 0.5774 C 0 0 0 0 0 0 -1.1985 2.1817 -0.1731 N 0 0 0 0 0 0 -1.9024 2.2048 -1.4558 C 0 0 0 0 0 0 -3.3857 2.5643 -1.2786 C 0 0 0 0 0 0 -0.2126 1.2970 0.0673 C 0 0 0 0 0 0 1.7694 0.5167 0.5661 C 0 0 0 0 0 0 1.0216 -0.5087 0.1212 C 0 0 0 0 0 0 -0.2617 -0.0505 -0.0947 N 0 0 0 0 0 0 -1.5291 -0.8443 -0.0639 C 0 0 0 0 0 0 -1.8587 -0.9281 1.4219 C 0 0 0 0 0 0 -1.0415 -1.7716 2.2015 C 0 0 0 0 0 0 -0.2800 -1.1739 3.2240 C 0 0 0 0 0 0 -0.4249 0.2134 3.4789 C 0 0 0 0 0 0 -1.6146 0.8398 3.0422 C 0 0 0 0 0 0 -2.3779 0.2367 2.0239 C 0 0 0 0 0 0 0.6425 0.9947 4.0446 N 0 0 0 0 0 0 1.8684 0.2963 3.7730 O 0 0 0 0 0 0 0.7594 2.2000 3.2664 O 0 5 0 0 0 0 1.5872 -1.8860 0.1672 C 0 0 0 0 0 0 0.9325 -2.8344 -0.2744 O 0 0 0 0 0 0 2.8405 -1.9910 0.6978 N 0 0 0 0 0 0 3.6059 -0.9282 1.1236 C 0 0 0 0 0 0 4.7582 -1.0988 1.5311 O 0 0 0 0 0 0 3.0920 0.3297 1.0248 N 0 0 0 0 0 0 3.8521 1.4729 1.5414 C 0 0 0 0 0 0 3.4453 -3.3337 0.8099 C 0 0 0 0 0 0 -5.1136 5.2519 0.1415 H 0 0 0 0 0 0 -5.5465 4.3424 -1.3002 H 0 0 0 0 0 0 -5.5281 3.5456 0.2710 H 0 0 0 0 0 0 -3.0874 4.6859 -1.1802 H 0 0 0 0 0 0 -3.2618 3.1734 1.4605 H 0 0 0 0 0 0 -2.8017 4.8401 1.2616 H 0 0 0 0 0 0 -0.8395 3.3437 1.5585 H 0 0 0 0 0 0 -0.7596 4.2176 0.0469 H 0 0 0 0 0 0 -1.4244 2.9484 -2.0954 H 0 0 0 0 0 0 -1.8034 1.2565 -1.9836 H 0 0 0 0 0 0 -3.8895 1.7780 -0.7146 H 0 0 0 0 0 0 -3.8720 2.6039 -2.2541 H 0 0 0 0 0 0 -2.3223 -0.3378 -0.6103 H 0 0 0 0 0 0 -1.3778 -1.8272 -0.5088 H 0 0 0 0 0 0 -0.7188 -2.7322 1.8285 H 0 0 0 0 0 0 0.5455 -1.7221 3.6521 H 0 0 0 0 0 0 -1.8053 1.8672 3.3145 H 0 0 0 0 0 0 -3.0751 0.8657 1.4922 H 0 0 0 0 0 0 2.2933 0.3876 4.6162 H 0 0 0 0 0 0 4.8225 1.5517 1.0500 H 0 0 0 0 0 0 3.3343 2.4224 1.4097 H 0 0 0 0 0 0 4.0272 1.3542 2.6123 H 0 0 0 0 0 0 4.2933 -3.4241 0.1297 H 0 0 0 0 0 0 3.8134 -3.5037 1.8237 H 0 0 0 0 0 0 2.7651 -4.1584 0.5922 H 0 0 0 0 0 0 0.9621 1.6070 0.6407 N 0 3 0 0 0 0 0.9945 2.1924 1.4922 H 0 0 0 0 0 0 1 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 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 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 11 1 0 0 0 8 55 2 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 9 55 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 42 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 19 20 1 0 0 0 19 21 1 0 0 0 20 48 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 2 21 -1 55 1 M END > ZINC03849411 > -70.8516 > 9.25489e-05 > 1 > ZINC03849411-1030 $$$$ ZINC03849502 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 1.6884 4.6658 0.4423 C 0 0 0 0 0 0 0.8713 3.6797 -0.1717 O 0 0 0 0 0 0 1.4678 2.5032 -0.5772 C 0 0 0 0 0 0 2.8190 2.1742 -0.2760 C 0 0 0 0 0 0 3.3291 0.9499 -0.7344 C 0 0 0 0 0 0 2.5472 0.0856 -1.4720 C 0 0 0 0 0 0 1.2106 0.3699 -1.7888 C 0 0 0 0 0 0 0.6626 1.6001 -1.3288 C 0 0 0 0 0 0 -0.6398 1.9856 -1.5756 O 0 0 0 0 0 0 -1.4488 1.1503 -2.3885 C 0 0 0 0 0 0 3.3193 -1.0304 -1.8020 N 0 0 0 0 0 0 4.5646 -0.9438 -1.3083 C 0 0 0 0 0 0 5.3911 -1.8453 -1.4309 O 0 0 0 0 0 0 4.6459 0.3399 -0.5992 C 0 0 0 0 0 0 5.7234 0.8730 0.0144 C 0 0 0 0 0 0 7.0767 0.3075 0.1205 C 0 0 0 0 0 0 7.3269 -0.8470 0.9101 C 0 0 0 0 0 0 8.6602 -1.3401 0.9077 C 0 0 0 0 0 0 9.7124 -0.7312 0.2176 C 0 0 0 0 0 0 9.4683 0.4552 -0.4981 C 0 0 0 0 0 0 8.1438 0.9758 -0.5409 C 0 0 0 0 0 0 10.6126 1.0951 -1.1756 N 0 3 0 0 0 0 11.0662 2.1382 -0.7084 O 0 0 0 0 0 0 11.1664 0.4527 -2.0682 O 0 5 0 0 0 0 8.7489 -2.4731 1.6975 O 0 0 0 0 0 0 7.5031 -2.6626 2.2166 C 0 0 0 0 0 0 6.5983 -1.7274 1.7969 C 0 0 0 0 0 0 5.1730 -1.7284 2.2656 C 0 0 0 0 0 0 4.7892 -3.0907 2.8913 C 0 0 0 0 0 0 5.8833 -3.6592 3.8282 C 0 0 0 0 0 0 7.2524 -3.8105 3.1290 C 0 0 0 0 0 0 1.0919 5.5568 0.6366 H 0 0 0 0 0 0 2.0817 4.3182 1.3984 H 0 0 0 0 0 0 2.5168 4.9589 -0.2046 H 0 0 0 0 0 0 3.4697 2.8277 0.2840 H 0 0 0 0 0 0 0.6409 -0.3399 -2.3661 H 0 0 0 0 0 0 -1.6011 0.1733 -1.9281 H 0 0 0 0 0 0 -2.4283 1.6118 -2.5129 H 0 0 0 0 0 0 -1.0169 1.0212 -3.3819 H 0 0 0 0 0 0 2.9915 -1.8102 -2.3442 H 0 0 0 0 0 0 5.6351 1.8546 0.4504 H 0 0 0 0 0 0 10.7063 -1.1410 0.2467 H 0 0 0 0 0 0 5.0393 -0.9359 3.0023 H 0 0 0 0 0 0 4.4890 -1.5008 1.4516 H 0 0 0 0 0 0 3.8377 -3.0032 3.4163 H 0 0 0 0 0 0 4.6266 -3.8064 2.0840 H 0 0 0 0 0 0 5.9986 -2.9648 4.6612 H 0 0 0 0 0 0 5.5732 -4.6101 4.2611 H 0 0 0 0 0 0 8.0527 -3.8957 3.8643 H 0 0 0 0 0 0 7.2642 -4.7291 2.5421 H 0 0 0 0 0 0 7.8694 2.1234 -1.2368 O 0 5 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 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 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 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 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 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 2 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 30 31 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 M CHG 3 22 1 24 -1 51 -1 M END > ZINC03849502 > 70.1382 > 4.68874e-05 > 1 > ZINC03849502-1031 $$$$ ZINC03849874 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 6.6475 1.3263 1.3118 C 0 0 0 0 0 0 6.1894 0.9076 -0.0930 C 0 0 0 0 0 0 7.0070 -0.2758 -0.6184 C 0 0 0 0 0 0 4.8335 0.4847 -0.0644 O 0 0 0 0 0 0 3.8826 1.5391 -0.0864 C 0 0 0 0 0 0 2.4815 0.9190 -0.0767 C 0 0 0 0 0 0 1.3737 1.9799 -0.1045 C 0 0 0 0 0 0 0.0506 1.3845 -0.0884 N 0 0 0 0 0 0 -1.2013 1.9743 -0.0334 C 0 0 0 0 0 0 -1.3878 3.2931 0.0056 N 0 0 0 0 0 0 -2.7724 3.3993 0.0634 C 0 0 0 0 0 0 -3.3517 2.1749 0.0435 C 0 0 0 0 0 0 -2.3321 1.2274 -0.0082 N 0 0 0 0 0 0 -2.4621 -0.2255 -0.0138 C 0 0 0 0 0 0 -2.6467 -0.7740 1.3927 C 0 0 0 0 0 0 -1.6197 -0.6448 2.3537 C 0 0 0 0 0 0 -1.7964 -1.1560 3.6540 C 0 0 0 0 0 0 -2.9994 -1.7998 4.0012 C 0 0 0 0 0 0 -4.0265 -1.9308 3.0473 C 0 0 0 0 0 0 -3.8503 -1.4201 1.7469 C 0 0 0 0 0 0 -4.8022 1.9955 0.0789 C 0 0 0 0 0 0 -5.3506 0.8978 0.0173 O 0 0 0 0 0 0 -5.4834 3.1535 0.1638 N 0 0 0 0 0 0 -6.4858 3.0850 0.2003 H 0 0 0 0 0 0 -4.9679 4.4102 0.1977 C 0 0 0 0 0 0 -5.7276 5.3739 0.2766 O 0 0 0 0 0 0 -3.6065 4.5472 0.1366 N 0 0 0 0 0 0 -2.9996 5.8786 0.1613 C 0 0 0 0 0 0 6.4960 0.5201 2.0299 H 0 0 0 0 0 0 7.7074 1.5813 1.3164 H 0 0 0 0 0 0 6.1050 2.1993 1.6727 H 0 0 0 0 0 0 6.3120 1.7411 -0.7872 H 0 0 0 0 0 0 6.6721 -0.5663 -1.6145 H 0 0 0 0 0 0 8.0664 -0.0270 -0.6842 H 0 0 0 0 0 0 6.9052 -1.1453 0.0315 H 0 0 0 0 0 0 4.0163 2.1472 -0.9825 H 0 0 0 0 0 0 4.0055 2.1915 0.7784 H 0 0 0 0 0 0 2.3774 0.2971 0.8133 H 0 0 0 0 0 0 2.3828 0.2559 -0.9370 H 0 0 0 0 0 0 1.4650 2.6025 -0.9957 H 0 0 0 0 0 0 1.4651 2.6468 0.7543 H 0 0 0 0 0 0 0.0508 0.3769 -0.1035 H 0 0 0 0 0 0 -3.2975 -0.5082 -0.6544 H 0 0 0 0 0 0 -1.5780 -0.6750 -0.4648 H 0 0 0 0 0 0 -0.6940 -0.1464 2.1067 H 0 0 0 0 0 0 -1.0096 -1.0512 4.3871 H 0 0 0 0 0 0 -3.1356 -2.1902 4.9994 H 0 0 0 0 0 0 -4.9521 -2.4206 3.3131 H 0 0 0 0 0 0 -4.6492 -1.5194 1.0252 H 0 0 0 0 0 0 -3.3901 6.4925 -0.6514 H 0 0 0 0 0 0 -3.2247 6.3799 1.1033 H 0 0 0 0 0 0 -1.9152 5.8435 0.0551 H 0 0 0 0 0 0 1 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 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 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 13 1 0 0 0 9 10 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 21 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03849874 > -44.6331 > 9.26107e-05 > 1 > ZINC03849874-1032 $$$$ ZINC03849874 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.6433 1.3870 1.3098 C 0 0 0 0 0 0 6.1966 1.0078 -0.1097 C 0 0 0 0 0 0 7.0445 -0.1347 -0.6759 C 0 0 0 0 0 0 4.8511 0.5501 -0.0992 O 0 0 0 0 0 0 3.8708 1.5740 -0.0776 C 0 0 0 0 0 0 2.4949 0.8976 -0.1024 C 0 0 0 0 0 0 1.3350 1.9015 -0.0861 C 0 0 0 0 0 0 0.0466 1.2222 -0.1078 N 0 0 0 0 0 0 -1.1577 1.7939 -0.0532 C 0 0 0 0 0 0 -2.7377 3.3153 0.0578 C 0 0 0 0 0 0 -3.3240 2.1006 0.0206 C 0 0 0 0 0 0 -2.3412 1.1449 -0.0350 N 0 0 0 0 0 0 -2.4976 -0.3210 -0.0226 C 0 0 0 0 0 0 -2.7044 -0.8164 1.3974 C 0 0 0 0 0 0 -1.6455 -0.7717 2.3309 C 0 0 0 0 0 0 -1.8445 -1.2210 3.6507 C 0 0 0 0 0 0 -3.1011 -1.7188 4.0438 C 0 0 0 0 0 0 -4.1580 -1.7710 3.1155 C 0 0 0 0 0 0 -3.9599 -1.3229 1.7954 C 0 0 0 0 0 0 -4.8133 1.9982 0.0547 C 0 0 0 0 0 0 -5.4055 0.9290 -0.0287 O 0 0 0 0 0 0 -5.4392 3.1842 0.1616 N 0 0 0 0 0 0 -6.4464 3.1549 0.2000 H 0 0 0 0 0 0 -4.8766 4.4157 0.2131 C 0 0 0 0 0 0 -5.5857 5.4083 0.3113 O 0 0 0 0 0 0 -3.5126 4.5021 0.1473 N 0 0 0 0 0 0 -2.8702 5.8199 0.1905 C 0 0 0 0 0 0 6.5144 0.5511 1.9981 H 0 0 0 0 0 0 7.6970 1.6671 1.3241 H 0 0 0 0 0 0 6.0809 2.2328 1.7028 H 0 0 0 0 0 0 6.2991 1.8685 -0.7733 H 0 0 0 0 0 0 6.7200 -0.3985 -1.6827 H 0 0 0 0 0 0 8.0975 0.1429 -0.7303 H 0 0 0 0 0 0 6.9657 -1.0297 -0.0580 H 0 0 0 0 0 0 3.9877 2.2247 -0.9457 H 0 0 0 0 0 0 3.9711 2.1885 0.8173 H 0 0 0 0 0 0 2.4217 0.2279 0.7561 H 0 0 0 0 0 0 2.4328 0.2685 -0.9919 H 0 0 0 0 0 0 1.4141 2.5627 -0.9510 H 0 0 0 0 0 0 1.4063 2.5232 0.8081 H 0 0 0 0 0 0 0.1199 0.2111 -0.1496 H 0 0 0 0 0 0 -3.3416 -0.5917 -0.6589 H 0 0 0 0 0 0 -1.6184 -0.7950 -0.4607 H 0 0 0 0 0 0 -0.6722 -0.4009 2.0467 H 0 0 0 0 0 0 -1.0320 -1.1927 4.3631 H 0 0 0 0 0 0 -3.2524 -2.0702 5.0550 H 0 0 0 0 0 0 -5.1199 -2.1627 3.4154 H 0 0 0 0 0 0 -4.7802 -1.3766 1.0932 H 0 0 0 0 0 0 -3.2533 6.4606 -0.6068 H 0 0 0 0 0 0 -3.0830 6.3167 1.1394 H 0 0 0 0 0 0 -1.7879 5.7739 0.0777 H 0 0 0 0 0 0 -1.3835 3.1194 0.0057 N 0 3 0 0 0 0 -0.6615 3.8264 0.0183 H 0 0 0 0 0 0 1 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 5 6 1 0 0 0 5 35 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 39 1 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 12 1 0 0 0 9 52 2 0 0 0 10 26 1 0 0 0 10 11 2 0 0 0 10 52 1 0 0 0 11 12 1 0 0 0 11 20 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 19 2 0 0 0 14 15 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 2 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 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 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03849874 > -24.3466 > 8.15628e-05 > 1 > ZINC03849874-1033 $$$$ ZINC03850523 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.9279 1.9544 2.1572 C 0 0 0 0 0 0 -3.1227 2.3105 0.9052 C 0 0 1 0 0 0 -3.4324 3.2974 0.5602 H 0 0 0 0 0 0 -1.6020 2.2779 1.1616 C 0 0 0 0 0 0 -0.7971 2.3420 -0.0610 N 0 0 0 0 0 0 -0.9366 3.5708 -0.8480 C 0 0 0 0 0 0 -1.2049 3.2678 -2.3343 C 0 0 2 0 0 0 -0.4093 2.6472 -2.7499 H 0 0 0 0 0 0 -1.3174 4.5483 -3.1659 C 0 0 0 0 0 0 -2.4319 2.5716 -2.4310 O 0 0 0 0 0 0 0.2204 1.4751 -0.2934 C 0 0 0 0 0 0 0.1513 0.0845 -0.0957 C 0 0 0 0 0 0 1.3254 -0.6807 -0.3690 C 0 0 0 0 0 0 1.1132 -2.1067 -0.1208 C 0 0 0 0 0 0 1.9592 -3.2301 -0.2324 C 0 0 0 0 0 0 1.4766 -4.5148 0.0822 C 0 0 0 0 0 0 0.1403 -4.6522 0.4971 C 0 0 0 0 0 0 -0.7184 -3.6177 0.6207 N 0 0 0 0 0 0 -0.2158 -2.3861 0.3118 C 0 0 0 0 0 0 -1.2017 -0.9381 0.4107 S 0 0 0 0 0 0 -0.4150 -6.0182 0.8530 C 0 0 0 0 0 0 0.4765 -7.1947 0.3852 C 0 0 0 0 0 0 1.8478 -6.8767 0.6213 O 0 0 0 0 0 0 2.3626 -5.7359 -0.0578 C 0 0 0 0 0 0 0.2161 -8.4375 1.2520 C 0 0 0 0 0 0 0.2387 -7.5521 -1.0970 C 0 0 0 0 0 0 2.4546 -0.1085 -0.7960 N 0 0 0 0 0 0 2.3879 1.2093 -0.9526 C 0 0 0 0 0 0 1.3614 2.0170 -0.7411 N 0 0 0 0 0 0 -3.4427 1.3837 -0.1027 O 0 0 0 0 0 0 -3.7251 2.6539 2.9681 H 0 0 0 0 0 0 -4.9986 1.9835 1.9533 H 0 0 0 0 0 0 -3.6861 0.9512 2.5102 H 0 0 0 0 0 0 -1.3410 1.3950 1.7433 H 0 0 0 0 0 0 -1.3274 3.1207 1.7971 H 0 0 0 0 0 0 -1.7242 4.2098 -0.4514 H 0 0 0 0 0 0 -0.0194 4.1546 -0.7537 H 0 0 0 0 0 0 -0.3925 5.1239 -3.1165 H 0 0 0 0 0 0 -1.5089 4.3276 -4.2161 H 0 0 0 0 0 0 -2.1242 5.1876 -2.8050 H 0 0 0 0 0 0 -2.5566 2.2988 -3.3292 H 0 0 0 0 0 0 2.9786 -3.0933 -0.5618 H 0 0 0 0 0 0 -0.5021 -6.0315 1.9397 H 0 0 0 0 0 0 -1.4286 -6.1211 0.4640 H 0 0 0 0 0 0 3.3502 -5.5144 0.3476 H 0 0 0 0 0 0 2.5034 -5.9595 -1.1157 H 0 0 0 0 0 0 -0.8203 -8.7675 1.1754 H 0 0 0 0 0 0 0.8532 -9.2691 0.9495 H 0 0 0 0 0 0 0.4237 -8.2373 2.3037 H 0 0 0 0 0 0 0.3671 -6.6904 -1.7522 H 0 0 0 0 0 0 0.9273 -8.3290 -1.4303 H 0 0 0 0 0 0 -0.7753 -7.9210 -1.2538 H 0 0 0 0 0 0 3.2908 1.6843 -1.3057 H 0 0 0 0 0 0 -2.9989 1.6914 -0.8967 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 30 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 11 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 9 1 0 0 0 7 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 29 2 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 13 27 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 24 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 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 22 25 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03850523 > 2_S_30_4_1_3 > 7_S_10_6_9_8 > -119.437 > 0.000111956 > 1 > 2_S_30_4_1_3 > 7_S_10_6_9_8 > 2_S_30_4_1_3 > 7_S_10_6_9_8 > ZINC03850523-1034 $$$$ ZINC03850619 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.4825 -0.1116 -0.0666 C 0 0 0 0 0 0 6.3888 0.9615 -0.1109 C 0 0 0 0 0 0 4.9757 0.3619 -0.0849 C 0 0 0 0 0 0 3.8808 1.4379 -0.1290 C 0 0 0 0 0 0 2.4669 0.8421 -0.1026 C 0 0 0 0 0 0 1.3822 1.9258 -0.1454 C 0 0 0 0 0 0 0.0505 1.3537 -0.1144 N 0 0 0 0 0 0 -1.1904 1.9655 -0.0494 C 0 0 0 0 0 0 -1.3548 3.2861 -0.0104 N 0 0 0 0 0 0 -2.7358 3.4173 0.0604 C 0 0 0 0 0 0 -3.3380 2.2084 0.0522 C 0 0 0 0 0 0 -2.3348 1.2409 -0.0094 N 0 0 0 0 0 0 -2.4864 -0.2106 -0.0088 C 0 0 0 0 0 0 -2.6880 -0.7490 1.4002 C 0 0 0 0 0 0 -1.6836 -0.5920 2.3789 C 0 0 0 0 0 0 -1.8782 -1.0910 3.6819 C 0 0 0 0 0 0 -3.0772 -1.7555 4.0297 C 0 0 0 0 0 0 -4.0785 -1.9090 3.0430 C 0 0 0 0 0 0 -3.8857 -1.4113 1.7394 C 0 0 0 0 0 0 -3.2802 -2.2775 5.3971 N 0 3 0 0 0 0 -4.3386 -2.8442 5.6502 O 0 0 0 0 0 0 -2.3793 -2.1222 6.2156 O 0 5 0 0 0 0 -4.7902 2.0517 0.1062 C 0 0 0 0 0 0 -5.3091 0.9347 0.0515 O 0 0 0 0 0 0 -5.4827 3.2240 0.2056 N 0 0 0 0 0 0 -4.9062 4.4773 0.2224 C 0 0 0 0 0 0 -5.6006 5.4947 0.3068 O 0 0 0 0 0 0 -3.5420 4.5767 0.1390 N 0 0 0 0 0 0 -2.8981 5.8932 0.1458 C 0 0 0 0 0 0 -6.9557 3.1683 0.2873 C 0 0 0 0 0 0 7.4115 -0.7117 0.8411 H 0 0 0 0 0 0 7.4105 -0.7854 -0.9209 H 0 0 0 0 0 0 8.4737 0.3425 -0.0861 H 0 0 0 0 0 0 6.5153 1.5659 -1.0102 H 0 0 0 0 0 0 6.5163 1.6388 0.7348 H 0 0 0 0 0 0 4.8555 -0.2431 0.8151 H 0 0 0 0 0 0 4.8543 -0.3161 -0.9309 H 0 0 0 0 0 0 4.0021 2.0435 -1.0285 H 0 0 0 0 0 0 4.0037 2.1163 0.7167 H 0 0 0 0 0 0 2.3482 0.2397 0.7993 H 0 0 0 0 0 0 2.3460 0.1670 -0.9511 H 0 0 0 0 0 0 1.4812 2.5311 -1.0478 H 0 0 0 0 0 0 1.4890 2.6061 0.7013 H 0 0 0 0 0 0 0.0368 0.3473 -0.1454 H 0 0 0 0 0 0 -3.3193 -0.4853 -0.6562 H 0 0 0 0 0 0 -1.6057 -0.6760 -0.4503 H 0 0 0 0 0 0 -0.7615 -0.0802 2.1439 H 0 0 0 0 0 0 -1.1012 -0.9588 4.4214 H 0 0 0 0 0 0 -5.0049 -2.4094 3.2864 H 0 0 0 0 0 0 -4.6698 -1.5316 1.0043 H 0 0 0 0 0 0 -3.2778 6.5095 -0.6703 H 0 0 0 0 0 0 -3.1028 6.4108 1.0838 H 0 0 0 0 0 0 -1.8157 5.8320 0.0326 H 0 0 0 0 0 0 -7.3081 3.6897 1.1790 H 0 0 0 0 0 0 -7.3994 3.6587 -0.5805 H 0 0 0 0 0 0 -7.3722 2.1612 0.3323 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 8 12 1 0 0 0 8 9 2 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 23 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 48 1 0 0 0 17 18 2 0 0 0 17 20 1 0 0 0 18 19 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 30 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 2 20 1 22 -1 M END > ZINC03850619 > -3.97795 > 0.000101497 > 1 > ZINC03850619-1035 $$$$ ZINC03850619 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 7.5318 0.1062 -0.1331 C 0 0 0 0 0 0 6.3842 1.1223 -0.1236 C 0 0 0 0 0 0 5.0044 0.4491 -0.1289 C 0 0 0 0 0 0 3.8543 1.4666 -0.1192 C 0 0 0 0 0 0 2.4750 0.7941 -0.1241 C 0 0 0 0 0 0 1.3332 1.8169 -0.1130 C 0 0 0 0 0 0 0.0358 1.1585 -0.1137 N 0 0 0 0 0 0 -1.1546 1.7572 -0.0533 C 0 0 0 0 0 0 -2.6976 3.3162 0.0585 C 0 0 0 0 0 0 -3.3136 2.1202 0.0401 C 0 0 0 0 0 0 -2.3534 1.1379 -0.0182 N 0 0 0 0 0 0 -2.5410 -0.3258 -0.0043 C 0 0 0 0 0 0 -2.7574 -0.8240 1.4144 C 0 0 0 0 0 0 -1.7064 -0.7828 2.3549 C 0 0 0 0 0 0 -1.9146 -1.2388 3.6716 C 0 0 0 0 0 0 -3.1732 -1.7456 4.0714 C 0 0 0 0 0 0 -4.2186 -1.7897 3.1203 C 0 0 0 0 0 0 -4.0128 -1.3351 1.8029 C 0 0 0 0 0 0 -3.3911 -2.2163 5.4552 N 0 3 0 0 0 0 -4.5010 -2.6453 5.7512 O 0 0 0 0 0 0 -2.4540 -2.1403 6.2429 O 0 5 0 0 0 0 -4.8043 2.0508 0.0863 C 0 0 0 0 0 0 -5.3711 0.9621 0.0134 O 0 0 0 0 0 0 -5.4351 3.2563 0.1972 N 0 0 0 0 0 0 -4.8026 4.4785 0.2245 C 0 0 0 0 0 0 -5.4359 5.5279 0.3180 O 0 0 0 0 0 0 -3.4365 4.5182 0.1405 N 0 0 0 0 0 0 -2.7489 5.8159 0.1563 C 0 0 0 0 0 0 -6.9099 3.2718 0.2766 C 0 0 0 0 0 0 7.4953 -0.5423 0.7429 H 0 0 0 0 0 0 7.4944 -0.5268 -1.0203 H 0 0 0 0 0 0 8.4986 0.6108 -0.1291 H 0 0 0 0 0 0 6.4798 1.7764 -0.9915 H 0 0 0 0 0 0 6.4807 1.7611 0.7556 H 0 0 0 0 0 0 4.9205 -0.2072 0.7389 H 0 0 0 0 0 0 4.9195 -0.1917 -1.0080 H 0 0 0 0 0 0 3.9461 2.1207 -0.9876 H 0 0 0 0 0 0 3.9475 2.1054 0.7604 H 0 0 0 0 0 0 2.3961 0.1386 0.7451 H 0 0 0 0 0 0 2.3941 0.1551 -1.0053 H 0 0 0 0 0 0 1.4146 2.4642 -0.9882 H 0 0 0 0 0 0 1.4219 2.4509 0.7712 H 0 0 0 0 0 0 0.0922 0.1470 -0.1606 H 0 0 0 0 0 0 -3.3880 -0.5799 -0.6436 H 0 0 0 0 0 0 -1.6721 -0.8177 -0.4433 H 0 0 0 0 0 0 -0.7315 -0.4086 2.0797 H 0 0 0 0 0 0 -1.1004 -1.2048 4.3822 H 0 0 0 0 0 0 -5.1872 -2.1793 3.4021 H 0 0 0 0 0 0 -4.8298 -1.3861 1.0959 H 0 0 0 0 0 0 -3.1115 6.4532 -0.6534 H 0 0 0 0 0 0 -2.9427 6.3397 1.0949 H 0 0 0 0 0 0 -1.6686 5.7348 0.0436 H 0 0 0 0 0 0 -7.2433 3.8129 1.1644 H 0 0 0 0 0 0 -7.3320 3.7775 -0.5938 H 0 0 0 0 0 0 -7.3758 2.2861 0.3265 H 0 0 0 0 0 0 -1.3488 3.0874 -0.0038 N 0 3 0 0 0 0 -0.6087 3.7765 -0.0069 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 1 0 0 0 7 43 1 0 0 0 8 11 1 0 0 0 8 56 2 0 0 0 9 27 1 0 0 0 9 10 2 0 0 0 9 56 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 44 1 0 0 0 12 45 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 3 19 1 21 -1 56 1 M END > ZINC03850619 > 21.9745 > 9.24928e-05 > 1 > ZINC03850619-1036 $$$$ ZINC03850775 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 6.3845 0.8433 -0.1210 C 0 0 0 0 0 0 4.9669 0.2611 -0.0916 C 0 0 0 0 0 0 3.8844 1.3496 -0.1349 C 0 0 0 0 0 0 2.4639 0.7700 -0.1051 C 0 0 0 0 0 0 1.3917 1.8662 -0.1472 C 0 0 0 0 0 0 0.0535 1.3096 -0.1133 N 0 0 0 0 0 0 -1.1802 1.9358 -0.0487 C 0 0 0 0 0 0 -1.3293 3.2583 -0.0131 N 0 0 0 0 0 0 -2.7087 3.4057 0.0585 C 0 0 0 0 0 0 -3.3248 2.2038 0.0541 C 0 0 0 0 0 0 -2.3329 1.2246 -0.0058 N 0 0 0 0 0 0 -2.5013 -0.2251 -0.0011 C 0 0 0 0 0 0 -2.7082 -0.7573 1.4094 C 0 0 0 0 0 0 -1.7016 -0.6089 2.3872 C 0 0 0 0 0 0 -1.9011 -1.1021 3.6916 C 0 0 0 0 0 0 -3.1073 -1.7521 4.0418 C 0 0 0 0 0 0 -4.1107 -1.8971 3.0560 C 0 0 0 0 0 0 -3.9130 -1.4052 1.7510 C 0 0 0 0 0 0 -3.3153 -2.2681 5.4107 N 0 3 0 0 0 0 -4.3799 -2.8222 5.6660 O 0 0 0 0 0 0 -2.4123 -2.1207 6.2284 O 0 5 0 0 0 0 -4.7786 2.0640 0.1098 C 0 0 0 0 0 0 -5.3105 0.9529 0.0585 O 0 0 0 0 0 0 -5.4575 3.2445 0.2067 N 0 0 0 0 0 0 -4.8665 4.4911 0.2196 C 0 0 0 0 0 0 -5.5491 5.5167 0.3020 O 0 0 0 0 0 0 -3.5013 4.5745 0.1348 N 0 0 0 0 0 0 -2.8423 5.8835 0.1375 C 0 0 0 0 0 0 -6.9310 3.2061 0.2899 C 0 0 0 0 0 0 6.5556 1.4228 -1.0289 H 0 0 0 0 0 0 6.5610 1.4983 0.7328 H 0 0 0 0 0 0 7.1319 0.0499 -0.0892 H 0 0 0 0 0 0 4.8462 -0.3425 0.8091 H 0 0 0 0 0 0 4.8407 -0.4175 -0.9364 H 0 0 0 0 0 0 4.0109 1.9528 -1.0352 H 0 0 0 0 0 0 4.0167 2.0276 0.7098 H 0 0 0 0 0 0 2.3400 0.1702 0.7978 H 0 0 0 0 0 0 2.3337 0.0954 -0.9525 H 0 0 0 0 0 0 1.4961 2.4693 -1.0505 H 0 0 0 0 0 0 1.5078 2.5461 0.6985 H 0 0 0 0 0 0 0.0282 0.3032 -0.1415 H 0 0 0 0 0 0 -3.3377 -0.4918 -0.6474 H 0 0 0 0 0 0 -1.6264 -0.7018 -0.4420 H 0 0 0 0 0 0 -0.7739 -0.1081 2.1503 H 0 0 0 0 0 0 -1.1223 -0.9765 4.4304 H 0 0 0 0 0 0 -5.0426 -2.3865 3.3013 H 0 0 0 0 0 0 -4.6988 -1.5187 1.0166 H 0 0 0 0 0 0 -3.2155 6.5019 -0.6799 H 0 0 0 0 0 0 -3.0401 6.4059 1.0743 H 0 0 0 0 0 0 -1.7607 5.8094 0.0235 H 0 0 0 0 0 0 -7.2765 3.7339 1.1804 H 0 0 0 0 0 0 -7.3698 3.6993 -0.5789 H 0 0 0 0 0 0 -7.3590 2.2039 0.3379 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 9 27 1 0 0 0 9 10 2 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 42 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 19 20 2 0 0 0 19 21 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M CHG 2 19 1 21 -1 M END > ZINC03850775 > -4.28483 > 8.35402e-05 > 1 > ZINC03850775-1037 $$$$ ZINC03850775 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.3856 1.0657 -0.1461 C 0 0 0 0 0 0 5.0047 0.4003 -0.1478 C 0 0 0 0 0 0 3.8600 1.4236 -0.1343 C 0 0 0 0 0 0 2.4773 0.7584 -0.1356 C 0 0 0 0 0 0 1.3411 1.7874 -0.1211 C 0 0 0 0 0 0 0.0400 1.1365 -0.1185 N 0 0 0 0 0 0 -1.1468 1.7422 -0.0560 C 0 0 0 0 0 0 -2.6802 3.3104 0.0581 C 0 0 0 0 0 0 -3.3033 2.1181 0.0414 C 0 0 0 0 0 0 -2.3492 1.1301 -0.0184 N 0 0 0 0 0 0 -2.5455 -0.3324 -0.0035 C 0 0 0 0 0 0 -2.7625 -0.8287 1.4158 C 0 0 0 0 0 0 -1.7099 -0.7929 2.3548 C 0 0 0 0 0 0 -1.9187 -1.2471 3.6720 C 0 0 0 0 0 0 -3.1794 -1.7466 4.0739 C 0 0 0 0 0 0 -4.2265 -1.7852 3.1245 C 0 0 0 0 0 0 -4.0202 -1.3325 1.8065 C 0 0 0 0 0 0 -3.3979 -2.2153 5.4583 N 0 3 0 0 0 0 -4.5098 -2.6379 5.7562 O 0 0 0 0 0 0 -2.4591 -2.1443 6.2446 O 0 5 0 0 0 0 -4.7943 2.0577 0.0905 C 0 0 0 0 0 0 -5.3678 0.9724 0.0191 O 0 0 0 0 0 0 -5.4177 3.2670 0.2021 N 0 0 0 0 0 0 -4.7779 4.4854 0.2276 C 0 0 0 0 0 0 -5.4047 5.5386 0.3219 O 0 0 0 0 0 0 -3.4117 4.5169 0.1410 N 0 0 0 0 0 0 -2.7163 5.8105 0.1550 C 0 0 0 0 0 0 -6.8922 3.2914 0.2843 C 0 0 0 0 0 0 6.5228 1.7000 -1.0225 H 0 0 0 0 0 0 6.5288 1.6832 0.7412 H 0 0 0 0 0 0 7.1779 0.3161 -0.1559 H 0 0 0 0 0 0 4.9248 -0.2568 0.7196 H 0 0 0 0 0 0 4.9189 -0.2403 -1.0269 H 0 0 0 0 0 0 3.9527 2.0778 -1.0026 H 0 0 0 0 0 0 3.9589 2.0616 0.7453 H 0 0 0 0 0 0 2.3972 0.1030 0.7336 H 0 0 0 0 0 0 2.3905 0.1202 -1.0169 H 0 0 0 0 0 0 1.4238 2.4346 -0.9962 H 0 0 0 0 0 0 1.4357 2.4205 0.7631 H 0 0 0 0 0 0 0.0903 0.1247 -0.1650 H 0 0 0 0 0 0 -3.3951 -0.5817 -0.6412 H 0 0 0 0 0 0 -1.6803 -0.8297 -0.4437 H 0 0 0 0 0 0 -0.7333 -0.4243 2.0778 H 0 0 0 0 0 0 -1.1031 -1.2172 4.3814 H 0 0 0 0 0 0 -5.1969 -2.1692 3.4080 H 0 0 0 0 0 0 -4.8386 -1.3793 1.1008 H 0 0 0 0 0 0 -3.0767 6.4496 -0.6543 H 0 0 0 0 0 0 -2.9052 6.3358 1.0937 H 0 0 0 0 0 0 -1.6368 5.7229 0.0401 H 0 0 0 0 0 0 -7.2207 3.8348 1.1725 H 0 0 0 0 0 0 -7.3130 3.7992 -0.5854 H 0 0 0 0 0 0 -7.3640 2.3085 0.3357 H 0 0 0 0 0 0 -1.3329 3.0736 -0.0068 N 0 3 0 0 0 0 -0.5887 3.7582 -0.0116 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 10 1 0 0 0 7 53 2 0 0 0 8 26 1 0 0 0 8 9 2 0 0 0 8 53 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 11 41 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 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 17 46 1 0 0 0 18 19 2 0 0 0 18 20 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 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 53 54 1 0 0 0 M CHG 3 18 1 20 -1 53 1 M END > ZINC03850775 > 21.6328 > 0.000103803 > 1 > ZINC03850775-1038 $$$$ ZINC03850822 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 8.1835 -4.6567 11.6020 C 0 0 0 0 0 0 7.5171 -3.3387 12.0134 C 0 0 0 0 0 0 6.8605 -2.6166 10.8277 C 0 0 0 0 0 0 6.1921 -1.2963 11.2363 C 0 0 0 0 0 0 5.5486 -0.5969 10.0548 C 0 0 0 0 0 0 4.2089 -0.8673 9.7137 C 0 0 0 0 0 0 3.6149 -0.2230 8.6117 C 0 0 0 0 0 0 4.3473 0.6980 7.8290 C 0 0 0 0 0 0 5.6920 0.9637 8.1808 C 0 0 0 0 0 0 6.2882 0.3203 9.2827 C 0 0 0 0 0 0 3.7581 1.3207 6.7799 N 0 0 0 0 0 0 4.1305 2.6865 6.3867 C 0 0 0 0 0 0 3.2005 3.0420 5.1989 C 0 0 0 0 0 0 2.5092 1.7960 5.0282 N 0 0 0 0 0 0 2.8080 0.8445 5.8944 C 0 0 0 0 0 0 2.1653 -0.3131 5.7397 N 0 0 0 0 0 0 1.3668 -0.0183 4.6236 C 0 0 0 0 0 0 1.5616 1.2498 4.1871 C 0 0 0 0 0 0 0.8720 1.8349 3.0538 C 0 0 0 0 0 0 1.1020 2.9977 2.7135 O 0 0 0 0 0 0 -0.0138 0.9919 2.4429 N 0 0 0 0 0 0 -0.2509 -0.3133 2.8391 C 0 0 0 0 0 0 -1.0591 -1.0258 2.2364 O 0 0 0 0 0 0 0.4295 -0.8139 3.9224 N 0 0 0 0 0 0 0.1971 -2.1912 4.3654 C 0 0 0 0 0 0 -0.7521 1.5162 1.2702 C 0 0 0 0 0 0 -0.0004 1.2547 -0.0505 C 0 0 0 0 0 0 -0.7596 1.7827 -1.2735 C 0 0 0 0 0 0 0.0002 1.5205 -2.4336 O 0 0 0 0 0 0 7.4585 -5.3489 11.1725 H 0 0 0 0 0 0 8.9662 -4.4897 10.8613 H 0 0 0 0 0 0 8.6404 -5.1472 12.4620 H 0 0 0 0 0 0 8.2622 -2.6876 12.4727 H 0 0 0 0 0 0 6.7684 -3.5393 12.7809 H 0 0 0 0 0 0 6.1170 -3.2701 10.3689 H 0 0 0 0 0 0 7.6102 -2.4191 10.0600 H 0 0 0 0 0 0 6.9253 -0.6283 11.6903 H 0 0 0 0 0 0 5.4332 -1.4795 11.9983 H 0 0 0 0 0 0 3.6300 -1.5721 10.2922 H 0 0 0 0 0 0 2.5851 -0.4450 8.3731 H 0 0 0 0 0 0 6.2917 1.6524 7.6070 H 0 0 0 0 0 0 7.3187 0.5305 9.5288 H 0 0 0 0 0 0 3.9972 3.3787 7.2193 H 0 0 0 0 0 0 5.1719 2.7274 6.0667 H 0 0 0 0 0 0 3.7464 3.2978 4.2904 H 0 0 0 0 0 0 2.4859 3.8285 5.4432 H 0 0 0 0 0 0 -0.8508 -2.3350 4.6316 H 0 0 0 0 0 0 0.4431 -2.8940 3.5682 H 0 0 0 0 0 0 0.7968 -2.4592 5.2355 H 0 0 0 0 0 0 -0.9395 2.5867 1.3747 H 0 0 0 0 0 0 -1.7521 1.0819 1.2132 H 0 0 0 0 0 0 0.1701 0.1837 -0.1726 H 0 0 0 0 0 0 0.9848 1.7225 -0.0128 H 0 0 0 0 0 0 -1.7338 1.2988 -1.3596 H 0 0 0 0 0 0 -0.9306 2.8569 -1.1872 H 0 0 0 0 0 0 -0.4753 1.8286 -3.1913 H 0 0 0 0 0 0 1 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 5 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 15 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 24 1 0 0 0 17 18 2 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 26 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC03850822 > 23.2078 > 9.07733e-05 > 1 > ZINC03850822-1039 $$$$ ZINC03850822 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 7.6674 -4.9606 11.2379 C 0 0 0 0 0 0 7.4327 -3.5034 11.6525 C 0 0 0 0 0 0 6.6608 -2.7061 10.5911 C 0 0 0 0 0 0 6.4258 -1.2467 11.0059 C 0 0 0 0 0 0 5.6632 -0.4703 9.9485 C 0 0 0 0 0 0 4.2548 -0.4281 9.9782 C 0 0 0 0 0 0 3.5481 0.2924 8.9967 C 0 0 0 0 0 0 4.2445 0.9725 7.9742 C 0 0 0 0 0 0 5.6550 0.9378 7.9526 C 0 0 0 0 0 0 6.3606 0.2147 8.9332 C 0 0 0 0 0 0 3.5605 1.6527 7.0331 N 0 0 0 0 0 0 3.8101 3.0533 6.6556 C 0 0 0 0 0 0 2.8955 3.3323 5.4315 C 0 0 0 0 0 0 2.3256 2.0143 5.2167 N 0 0 0 0 0 0 2.7326 1.1497 6.1253 C 0 0 0 0 0 0 1.4172 0.0814 4.7532 C 0 0 0 0 0 0 1.4958 1.3684 4.3492 C 0 0 0 0 0 0 0.7643 1.8349 3.1438 C 0 0 0 0 0 0 0.8593 3.0131 2.8005 O 0 0 0 0 0 0 0.0359 0.8709 2.5062 N 0 0 0 0 0 0 -0.0519 -0.4464 2.9121 C 0 0 0 0 0 0 -0.7213 -1.2695 2.2910 O 0 0 0 0 0 0 0.6298 -0.8449 4.0338 N 0 0 0 0 0 0 0.5458 -2.2439 4.4713 C 0 0 0 0 0 0 -0.6821 1.2723 1.2731 C 0 0 0 0 0 0 0.1945 1.0896 0.0181 C 0 0 0 0 0 0 -0.5221 1.4866 -1.2780 C 0 0 0 0 0 0 0.3774 1.2981 -2.3471 O 0 0 0 0 0 0 6.7249 -5.4850 11.0779 H 0 0 0 0 0 0 8.2474 -5.0226 10.3165 H 0 0 0 0 0 0 8.2175 -5.5000 12.0099 H 0 0 0 0 0 0 8.3952 -3.0265 11.8437 H 0 0 0 0 0 0 6.8877 -3.4834 12.5975 H 0 0 0 0 0 0 5.7012 -3.1890 10.4024 H 0 0 0 0 0 0 7.2105 -2.7310 9.6491 H 0 0 0 0 0 0 7.3803 -0.7527 11.1946 H 0 0 0 0 0 0 5.8746 -1.2083 11.9468 H 0 0 0 0 0 0 3.7156 -0.9415 10.7622 H 0 0 0 0 0 0 2.4701 0.3317 9.0541 H 0 0 0 0 0 0 6.2132 1.4520 7.1838 H 0 0 0 0 0 0 7.4411 0.1886 8.9057 H 0 0 0 0 0 0 3.5750 3.7220 7.4863 H 0 0 0 0 0 0 4.8594 3.2074 6.3970 H 0 0 0 0 0 0 3.4470 3.6489 4.5439 H 0 0 0 0 0 0 2.0960 4.0431 5.6497 H 0 0 0 0 0 0 -0.4928 -2.5265 4.6564 H 0 0 0 0 0 0 0.9326 -2.9099 3.6970 H 0 0 0 0 0 0 1.1042 -2.4449 5.3846 H 0 0 0 0 0 0 -1.0165 2.3104 1.3325 H 0 0 0 0 0 0 -1.6092 0.7074 1.1547 H 0 0 0 0 0 0 0.5131 0.0487 -0.0631 H 0 0 0 0 0 0 1.1042 1.6852 0.1121 H 0 0 0 0 0 0 -1.4117 0.8743 -1.4355 H 0 0 0 0 0 0 -0.8380 2.5307 -1.2469 H 0 0 0 0 0 0 -0.0525 1.5211 -3.1615 H 0 0 0 0 0 0 2.2062 -0.0618 5.8779 N 0 3 0 0 0 0 2.3849 -0.8982 6.4188 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 15 1 0 0 0 11 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 44 1 0 0 0 13 45 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 56 2 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 16 56 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 25 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03850822 > 51.9691 > 8.5711e-05 > 1 > ZINC03850822-1040 $$$$ ZINC03851206 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -3.5964 1.1516 2.8176 C 0 0 0 0 0 0 -2.1315 1.1911 2.8253 N 0 0 0 0 0 0 -1.4642 1.7366 3.9504 C 0 0 0 0 0 0 -0.1181 1.7527 3.9147 C 0 0 0 0 0 0 0.6837 1.2596 2.8177 C 0 0 0 0 0 0 1.9127 1.3195 2.8719 O 0 0 0 0 0 0 -0.0478 0.7533 1.7834 N 0 0 0 0 0 0 -1.4279 0.7020 1.7508 C 0 0 0 0 0 0 -2.0237 0.2267 0.7781 O 0 0 0 0 0 0 0.6701 0.2201 0.6108 C 0 0 0 0 0 0 0.2695 2.3237 5.1082 N 0 0 0 0 0 0 1.2993 2.7194 5.8875 C 0 0 0 0 0 0 0.8140 3.2554 7.0618 C 0 0 0 0 0 0 -0.5951 3.1719 6.9643 N 0 0 0 0 0 0 -0.8932 2.6041 5.7692 C 0 0 0 0 0 0 -1.9911 2.2780 5.1282 N 0 0 0 0 0 0 -1.6842 3.5979 7.8324 C 0 0 0 0 0 0 -2.3415 2.4171 8.5683 C 0 0 0 0 0 0 -3.3913 2.8772 9.5885 C 0 0 0 0 0 0 -4.0821 1.7035 10.2925 C 0 0 0 0 0 0 -4.9981 2.2133 11.2365 O 0 0 0 0 0 0 1.5213 3.8386 8.1955 C 0 0 0 0 0 0 1.1706 3.5276 9.5234 C 0 0 0 0 0 0 1.8717 4.0975 10.6012 C 0 0 0 0 0 0 2.9469 4.9897 10.3692 C 0 0 0 0 0 0 3.3136 5.3013 9.0400 C 0 0 0 0 0 0 2.5971 4.7189 7.9645 C 0 0 0 0 0 0 4.3701 6.1726 8.8702 O 0 0 0 0 0 0 4.7584 6.5211 7.5503 C 0 0 0 0 0 0 3.6767 5.5844 11.3776 O 0 0 0 0 0 0 3.3217 5.3098 12.7240 C 0 0 0 0 0 0 -3.9874 1.7156 1.9699 H 0 0 0 0 0 0 -3.9483 0.1230 2.7305 H 0 0 0 0 0 0 -4.0354 1.5732 3.7217 H 0 0 0 0 0 0 0.4199 -0.8311 0.4600 H 0 0 0 0 0 0 1.7572 0.2799 0.6797 H 0 0 0 0 0 0 0.3795 0.7635 -0.2896 H 0 0 0 0 0 0 2.3240 2.5975 5.5676 H 0 0 0 0 0 0 -1.2978 4.3283 8.5433 H 0 0 0 0 0 0 -2.4261 4.1258 7.2301 H 0 0 0 0 0 0 -2.8130 1.7541 7.8411 H 0 0 0 0 0 0 -1.5823 1.8220 9.0757 H 0 0 0 0 0 0 -2.9180 3.5192 10.3329 H 0 0 0 0 0 0 -4.1430 3.4895 9.0878 H 0 0 0 0 0 0 -4.6115 1.0795 9.5707 H 0 0 0 0 0 0 -3.3519 1.0724 10.8014 H 0 0 0 0 0 0 -5.4567 1.4930 11.6442 H 0 0 0 0 0 0 0.3631 2.8414 9.7252 H 0 0 0 0 0 0 1.5654 3.8303 11.6003 H 0 0 0 0 0 0 2.8536 4.9417 6.9410 H 0 0 0 0 0 0 5.0868 5.6465 6.9871 H 0 0 0 0 0 0 3.9482 7.0163 7.0136 H 0 0 0 0 0 0 5.5963 7.2166 7.5953 H 0 0 0 0 0 0 3.9841 5.8635 13.3893 H 0 0 0 0 0 0 2.3000 5.6253 12.9397 H 0 0 0 0 0 0 3.4319 4.2500 12.9572 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 1 0 0 0 3 16 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 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 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 22 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 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 45 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 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 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03851206 > 13.228 > 0.00010903 > 1 > ZINC03851206-1041 $$$$ ZINC03851206 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.5478 1.1179 2.5648 C 0 0 0 0 0 0 -2.0850 1.1518 2.6857 N 0 0 0 0 0 0 -1.4799 1.6803 3.8471 C 0 0 0 0 0 0 -0.0814 1.6995 3.9315 C 0 0 0 0 0 0 0.7586 1.1799 2.8240 C 0 0 0 0 0 0 1.9843 1.2196 2.9319 O 0 0 0 0 0 0 0.0570 0.6940 1.7593 N 0 0 0 0 0 0 -1.3186 0.6627 1.6551 C 0 0 0 0 0 0 -1.8712 0.2047 0.6552 O 0 0 0 0 0 0 0.8190 0.1551 0.6156 C 0 0 0 0 0 0 0.2050 2.2499 5.1202 N 0 0 0 0 0 0 1.2835 2.5907 5.8543 C 0 0 0 0 0 0 0.7174 3.1609 7.0543 C 0 0 0 0 0 0 -0.6561 3.1155 6.9450 N 0 0 0 0 0 0 -0.9595 2.5590 5.7518 C 0 0 0 0 0 0 -1.6419 3.6368 7.9024 C 0 0 0 0 0 0 -2.3323 2.5208 8.7061 C 0 0 0 0 0 0 -3.3994 3.0789 9.6570 C 0 0 0 0 0 0 -4.0752 1.9986 10.5113 C 0 0 0 0 0 0 -5.0781 2.6221 11.2781 O 0 0 0 0 0 0 1.4686 3.7256 8.1852 C 0 0 0 0 0 0 1.3004 3.2360 9.4956 C 0 0 0 0 0 0 2.0283 3.7862 10.5659 C 0 0 0 0 0 0 2.9481 4.8392 10.3435 C 0 0 0 0 0 0 3.1329 5.3316 9.0319 C 0 0 0 0 0 0 2.3927 4.7670 7.9637 C 0 0 0 0 0 0 4.0431 6.3553 8.8729 O 0 0 0 0 0 0 4.2713 6.8777 7.5731 C 0 0 0 0 0 0 3.6935 5.4268 11.3432 O 0 0 0 0 0 0 3.5408 4.9576 12.6745 C 0 0 0 0 0 0 -3.8724 1.6893 1.6927 H 0 0 0 0 0 0 -3.8967 0.0916 2.4321 H 0 0 0 0 0 0 -4.0634 1.5271 3.4319 H 0 0 0 0 0 0 0.5578 -0.8904 0.4416 H 0 0 0 0 0 0 1.9036 0.1907 0.7314 H 0 0 0 0 0 0 0.5832 0.7091 -0.2948 H 0 0 0 0 0 0 2.3310 2.4598 5.5863 H 0 0 0 0 0 0 -1.1481 4.3457 8.5687 H 0 0 0 0 0 0 -2.3775 4.2121 7.3381 H 0 0 0 0 0 0 -2.7986 1.8016 8.0320 H 0 0 0 0 0 0 -1.5935 1.9650 9.2841 H 0 0 0 0 0 0 -2.9502 3.8226 10.3179 H 0 0 0 0 0 0 -4.1606 3.6072 9.0803 H 0 0 0 0 0 0 -4.5262 1.2251 9.8878 H 0 0 0 0 0 0 -3.3546 1.5154 11.1734 H 0 0 0 0 0 0 -5.4725 1.9908 11.8646 H 0 0 0 0 0 0 0.6165 2.4248 9.6932 H 0 0 0 0 0 0 1.8678 3.3810 11.5534 H 0 0 0 0 0 0 2.5181 5.1317 6.9563 H 0 0 0 0 0 0 4.6562 6.1130 6.8973 H 0 0 0 0 0 0 3.3638 7.3129 7.1528 H 0 0 0 0 0 0 5.0181 7.6695 7.6323 H 0 0 0 0 0 0 4.1980 5.5265 13.3323 H 0 0 0 0 0 0 2.5194 5.0948 13.0318 H 0 0 0 0 0 0 3.8186 3.9064 12.7619 H 0 0 0 0 0 0 -2.0345 2.2200 4.9862 N 0 3 0 0 0 0 -3.0284 2.3207 5.1514 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 4 2 0 0 0 3 56 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 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 15 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 21 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 56 2 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 19 44 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03851206 > 95.8745 > 7.39601e-05 > 1 > ZINC03851206-1042 $$$$ ZINC03851266 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.3261 -0.2873 -0.6679 C 0 0 0 0 0 0 3.5793 0.9154 -0.5597 O 0 0 0 0 0 0 2.2083 0.8227 -0.4588 C 0 0 0 0 0 0 1.4892 -0.3967 -0.4449 C 0 0 0 0 0 0 0.0847 -0.3998 -0.3373 C 0 0 0 0 0 0 -0.6359 0.8154 -0.2408 C 0 0 0 0 0 0 0.0842 2.0318 -0.2558 C 0 0 0 0 0 0 1.4925 2.0306 -0.3635 C 0 0 0 0 0 0 -0.6254 3.2659 -0.1575 N 0 0 0 0 0 0 -0.8822 3.7478 1.0964 C 0 0 0 0 0 0 -0.4309 3.1755 2.0943 O 0 0 0 0 0 0 -1.7046 4.9674 1.1569 C 0 0 0 0 0 0 -2.0729 5.5700 2.3209 C 0 0 0 0 0 0 -1.6963 5.2563 3.7109 C 0 0 0 0 0 0 -0.3499 5.3057 4.1251 C 0 0 0 0 0 0 -0.0008 5.0314 5.4589 C 0 0 0 0 0 0 -1.0010 4.7296 6.4137 C 0 0 0 0 0 0 -2.3552 4.7100 6.0054 C 0 0 0 0 0 0 -2.7061 4.9566 4.6515 C 0 0 0 0 0 0 -4.0100 4.9478 4.2059 O 0 0 0 0 0 0 -4.7905 3.8193 4.5760 C 0 0 0 0 0 0 -3.3267 4.4572 6.9399 O 0 0 0 0 0 0 -3.7110 5.6120 7.6667 C 0 0 0 0 0 0 -0.7348 4.4634 7.7414 O 0 0 0 0 0 0 0.6209 4.3621 8.1497 C 0 0 0 0 0 0 -2.1520 5.4806 -0.1590 C 0 0 0 0 0 0 -1.8725 4.9762 -1.2813 N 0 0 0 0 0 0 -1.0755 3.8290 -1.3247 C 0 0 0 0 0 0 -0.7727 3.3507 -2.4179 O 0 0 0 0 0 0 -2.9259 6.6179 -0.0989 O 0 0 0 0 0 0 -2.0098 0.8923 -0.1310 O 0 0 0 0 0 0 -2.7498 -0.3182 -0.1011 C 0 0 0 0 0 0 4.0508 -0.8484 -1.5620 H 0 0 0 0 0 0 5.3864 -0.0465 -0.7440 H 0 0 0 0 0 0 4.1940 -0.9189 0.2116 H 0 0 0 0 0 0 1.9923 -1.3484 -0.5153 H 0 0 0 0 0 0 -0.4176 -1.3540 -0.3308 H 0 0 0 0 0 0 2.0344 2.9643 -0.3740 H 0 0 0 0 0 0 -2.7038 6.4446 2.2732 H 0 0 0 0 0 0 0.4271 5.5380 3.4121 H 0 0 0 0 0 0 1.0442 5.0648 5.7238 H 0 0 0 0 0 0 -4.1889 2.9153 4.6870 H 0 0 0 0 0 0 -5.3290 4.0035 5.5055 H 0 0 0 0 0 0 -5.5331 3.6277 3.8018 H 0 0 0 0 0 0 -2.8773 6.0222 8.2380 H 0 0 0 0 0 0 -4.0923 6.3867 6.9998 H 0 0 0 0 0 0 -4.5033 5.3540 8.3690 H 0 0 0 0 0 0 1.1498 3.5887 7.5910 H 0 0 0 0 0 0 1.1428 5.3131 8.0363 H 0 0 0 0 0 0 0.6585 4.0901 9.2044 H 0 0 0 0 0 0 -3.1383 6.8023 -1.0018 H 0 0 0 0 0 0 -2.6174 -0.8889 -1.0212 H 0 0 0 0 0 0 -2.4692 -0.9357 0.7533 H 0 0 0 0 0 0 -3.8109 -0.0880 -0.0064 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 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 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 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 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 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03851266 > 24.5761 > 0.000108651 > 1 > ZINC03851266-1043 $$$$ ZINC03851379 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.9631 0.7529 3.8095 C 0 0 0 0 0 0 5.5155 1.5430 2.7671 O 0 0 0 0 0 0 4.8660 1.5646 1.5527 C 0 0 0 0 0 0 5.4363 2.3566 0.5376 C 0 0 0 0 0 0 4.8426 2.4418 -0.7362 C 0 0 0 0 0 0 3.6518 1.7321 -1.0137 C 0 0 0 0 0 0 3.0832 0.9285 -0.0037 C 0 0 0 0 0 0 3.6790 0.8459 1.2693 C 0 0 0 0 0 0 2.9900 1.7552 -2.2692 N 0 0 0 0 0 0 3.0799 2.6412 -3.2752 C 0 0 0 0 0 0 3.8469 3.5997 -3.3079 O 0 0 0 0 0 0 2.1329 2.3955 -4.4497 C 0 0 0 0 0 0 0.7975 3.1531 -4.2880 C 0 0 0 0 0 0 -0.2588 2.3007 -3.5818 C 0 0 0 0 0 0 -1.0971 1.7056 -4.2599 O 0 0 0 0 0 0 -0.0805 2.3058 -2.2072 N 0 0 0 0 0 0 -0.7686 1.5148 -1.4495 C 0 0 0 0 0 0 -0.5806 1.5206 -0.0801 N 0 0 0 0 0 0 0.0523 2.1829 0.3493 H 0 0 0 0 0 0 -1.2628 0.6734 0.6796 N 0 0 0 0 0 0 -2.0524 -0.0539 -0.0236 C 0 0 0 0 0 0 -2.0261 0.2463 -1.7709 S 0 0 0 0 0 0 -2.9737 -1.1189 0.5202 C 0 0 0 0 0 0 -4.0047 -0.5204 1.5018 C 0 0 0 0 0 0 -4.9391 -1.6052 2.0638 C 0 0 0 0 0 0 -4.1407 -2.7379 2.7290 C 0 0 0 0 0 0 -3.1127 -3.3397 1.7574 C 0 0 0 0 0 0 -2.1768 -2.2563 1.1951 C 0 0 0 0 0 0 5.5875 0.8432 4.6983 H 0 0 0 0 0 0 3.9602 1.0892 4.0760 H 0 0 0 0 0 0 4.9308 -0.3024 3.5354 H 0 0 0 0 0 0 6.3441 2.9064 0.7385 H 0 0 0 0 0 0 5.3220 3.0551 -1.4843 H 0 0 0 0 0 0 2.1787 0.3690 -0.1938 H 0 0 0 0 0 0 3.2057 0.2220 2.0114 H 0 0 0 0 0 0 2.2435 1.0877 -2.3778 H 0 0 0 0 0 0 1.9757 1.3261 -4.5984 H 0 0 0 0 0 0 2.6347 2.7491 -5.3510 H 0 0 0 0 0 0 0.4147 3.4221 -5.2730 H 0 0 0 0 0 0 0.9358 4.0966 -3.7558 H 0 0 0 0 0 0 -3.5254 -1.5512 -0.3159 H 0 0 0 0 0 0 -3.4915 -0.0255 2.3284 H 0 0 0 0 0 0 -4.5961 0.2495 1.0037 H 0 0 0 0 0 0 -5.5538 -2.0129 1.2601 H 0 0 0 0 0 0 -5.6290 -1.1642 2.7845 H 0 0 0 0 0 0 -4.8201 -3.5153 3.0810 H 0 0 0 0 0 0 -3.6286 -2.3545 3.6129 H 0 0 0 0 0 0 -3.6317 -3.8384 0.9376 H 0 0 0 0 0 0 -2.5288 -4.1090 2.2643 H 0 0 0 0 0 0 -1.4844 -2.7061 0.4817 H 0 0 0 0 0 0 -1.5652 -1.8550 2.0052 H 0 0 0 0 0 0 1 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 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 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 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 1 0 0 0 23 24 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 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03851379 > 0.335925 > 5.49002e-05 > 1 > ZINC03851379-1044 $$$$ ZINC03851408 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 9.5077 6.1475 -1.7834 C 0 0 0 0 0 0 8.3649 6.5545 -2.7141 C 0 0 0 0 0 0 7.1371 6.2582 -2.0711 O 0 0 0 0 0 0 6.0077 6.6004 -2.8566 C 0 0 0 0 0 0 4.7440 6.2369 -2.0697 C 0 0 0 0 0 0 3.4605 6.5728 -2.8400 C 0 0 0 0 0 0 2.2689 6.2208 -2.0908 N 0 0 0 0 0 0 0.9309 6.2968 -2.4399 C 0 0 0 0 0 0 0.5066 6.7565 -3.6164 N 0 0 0 0 0 0 -0.8734 6.6318 -3.5078 C 0 0 0 0 0 0 -1.2192 6.1298 -2.2979 C 0 0 0 0 0 0 -0.0439 5.8927 -1.5891 N 0 0 0 0 0 0 0.0949 5.3237 -0.2532 C 0 0 0 0 0 0 0.0305 3.8048 -0.2866 C 0 0 0 0 0 0 1.0374 3.0585 -0.9367 C 0 0 0 0 0 0 0.9714 1.6524 -0.9629 C 0 0 0 0 0 0 -0.1002 0.9842 -0.3411 C 0 0 0 0 0 0 -1.1108 1.7224 0.3070 C 0 0 0 0 0 0 -1.0408 3.1300 0.3358 C 0 0 0 0 0 0 -2.2683 1.0080 0.9730 C 0 0 0 0 0 0 -2.6123 5.9110 -1.9115 C 0 0 0 0 0 0 -2.9526 5.5018 -0.8042 O 0 0 0 0 0 0 -3.4925 6.2240 -2.8807 N 0 0 0 0 0 0 -4.4651 6.0827 -2.6687 H 0 0 0 0 0 0 -3.2151 6.7198 -4.1150 C 0 0 0 0 0 0 -4.1373 6.9568 -4.8931 O 0 0 0 0 0 0 -1.9024 6.9404 -4.4376 N 0 0 0 0 0 0 -1.5488 7.4814 -5.7506 C 0 0 0 0 0 0 9.4543 6.6910 -0.8400 H 0 0 0 0 0 0 9.4663 5.0816 -1.5585 H 0 0 0 0 0 0 10.4759 6.3576 -2.2379 H 0 0 0 0 0 0 8.4397 6.0110 -3.6574 H 0 0 0 0 0 0 8.4276 7.6204 -2.9389 H 0 0 0 0 0 0 6.0300 6.0591 -3.8040 H 0 0 0 0 0 0 6.0164 7.6679 -3.0833 H 0 0 0 0 0 0 4.7558 6.7686 -1.1175 H 0 0 0 0 0 0 4.7682 5.1719 -1.8355 H 0 0 0 0 0 0 3.4404 6.0431 -3.7938 H 0 0 0 0 0 0 3.4238 7.6381 -3.0726 H 0 0 0 0 0 0 2.4527 5.8424 -1.1751 H 0 0 0 0 0 0 -0.6821 5.7320 0.3933 H 0 0 0 0 0 0 1.0410 5.6370 0.1870 H 0 0 0 0 0 0 1.8616 3.5550 -1.4267 H 0 0 0 0 0 0 1.7423 1.0850 -1.4639 H 0 0 0 0 0 0 -0.1438 -0.0952 -0.3670 H 0 0 0 0 0 0 -1.8192 3.6946 0.8302 H 0 0 0 0 0 0 -2.0404 0.8196 2.0222 H 0 0 0 0 0 0 -3.1764 1.6095 0.9205 H 0 0 0 0 0 0 -2.4699 0.0530 0.4871 H 0 0 0 0 0 0 -1.8477 6.7889 -6.5382 H 0 0 0 0 0 0 -2.0570 8.4311 -5.9230 H 0 0 0 0 0 0 -0.4780 7.6582 -5.8529 H 0 0 0 0 0 0 1 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 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 38 1 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 1 0 0 0 8 12 1 0 0 0 8 9 2 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 21 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 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 20 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03851408 > -44.2918 > 7.24897e-05 > 1 > ZINC03851408-1045 $$$$ ZINC03851408 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 9.5308 6.2638 -1.9173 C 0 0 0 0 0 0 8.3585 6.6121 -2.8350 C 0 0 0 0 0 0 7.1516 6.3289 -2.1466 O 0 0 0 0 0 0 5.9948 6.6164 -2.9097 C 0 0 0 0 0 0 4.7710 6.2681 -2.0538 C 0 0 0 0 0 0 3.4428 6.5338 -2.7741 C 0 0 0 0 0 0 2.3054 6.1895 -1.9315 N 0 0 0 0 0 0 1.0157 6.2513 -2.2676 C 0 0 0 0 0 0 -0.8215 6.5834 -3.4242 C 0 0 0 0 0 0 -1.1684 6.1135 -2.2079 C 0 0 0 0 0 0 -0.0236 5.8903 -1.4855 N 0 0 0 0 0 0 0.1001 5.3124 -0.1351 C 0 0 0 0 0 0 0.0056 3.7991 -0.2035 C 0 0 0 0 0 0 1.0477 3.0444 -0.7847 C 0 0 0 0 0 0 0.9487 1.6421 -0.8598 C 0 0 0 0 0 0 -0.1898 0.9871 -0.3543 C 0 0 0 0 0 0 -1.2317 1.7335 0.2315 C 0 0 0 0 0 0 -1.1299 3.1371 0.3090 C 0 0 0 0 0 0 -2.4493 1.0265 0.7908 C 0 0 0 0 0 0 -2.6112 5.9164 -1.8764 C 0 0 0 0 0 0 -2.9933 5.5468 -0.7726 O 0 0 0 0 0 0 -3.4476 6.2049 -2.8897 N 0 0 0 0 0 0 -4.4305 6.0714 -2.7079 H 0 0 0 0 0 0 -3.1269 6.6649 -4.1230 C 0 0 0 0 0 0 -4.0089 6.8820 -4.9431 O 0 0 0 0 0 0 -1.8050 6.8771 -4.4057 N 0 0 0 0 0 0 -1.4222 7.3845 -5.7275 C 0 0 0 0 0 0 9.4955 6.8492 -0.9983 H 0 0 0 0 0 0 9.5127 5.2089 -1.6427 H 0 0 0 0 0 0 10.4840 6.4659 -2.4062 H 0 0 0 0 0 0 8.4178 6.0269 -3.7540 H 0 0 0 0 0 0 8.4006 7.6673 -3.1095 H 0 0 0 0 0 0 5.9958 6.0294 -3.8297 H 0 0 0 0 0 0 5.9787 7.6722 -3.1855 H 0 0 0 0 0 0 4.8174 6.8461 -1.1294 H 0 0 0 0 0 0 4.8360 5.2176 -1.7655 H 0 0 0 0 0 0 3.4066 5.9491 -3.6950 H 0 0 0 0 0 0 3.3847 7.5874 -3.0535 H 0 0 0 0 0 0 2.5673 5.8533 -1.0108 H 0 0 0 0 0 0 -0.6848 5.7263 0.4999 H 0 0 0 0 0 0 1.0483 5.6094 0.3145 H 0 0 0 0 0 0 1.9321 3.5274 -1.1717 H 0 0 0 0 0 0 1.7494 1.0633 -1.2981 H 0 0 0 0 0 0 -0.2551 -0.0908 -0.4085 H 0 0 0 0 0 0 -1.9282 3.7030 0.7689 H 0 0 0 0 0 0 -2.2708 0.7330 1.8257 H 0 0 0 0 0 0 -3.3265 1.6737 0.7650 H 0 0 0 0 0 0 -2.6773 0.1285 0.2155 H 0 0 0 0 0 0 -1.7045 6.6721 -6.5055 H 0 0 0 0 0 0 -1.9364 8.3239 -5.9425 H 0 0 0 0 0 0 -0.3534 7.5711 -5.8227 H 0 0 0 0 0 0 0.5444 6.6740 -3.4553 N 0 3 0 0 0 0 1.1200 6.9877 -4.2244 H 0 0 0 0 0 0 1 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 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 7 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 11 1 0 0 0 8 52 2 0 0 0 9 26 1 0 0 0 9 10 2 0 0 0 9 52 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 40 1 0 0 0 12 41 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 45 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 2 0 0 0 20 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 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03851408 > -24.4001 > 6.65979e-05 > 1 > ZINC03851408-1046 $$$$ ZINC03851833 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.8588 3.1988 -0.1880 C 0 0 0 0 0 0 1.8879 1.6638 -0.0977 C 0 0 0 0 0 0 2.1747 1.0471 -1.4737 C 0 0 0 0 0 0 0.5958 1.0631 0.5059 C 0 0 0 0 0 0 0.2657 1.5571 1.8376 N 0 0 0 0 0 0 -0.6594 2.5761 2.0906 C 0 0 0 0 0 0 -0.9515 3.0038 3.3672 C 0 0 0 0 0 0 -0.2778 2.3611 4.5117 C 0 0 0 0 0 0 -0.4457 2.6840 5.6912 O 0 0 0 0 0 0 0.6349 1.3356 4.2018 N 0 0 0 0 0 0 0.9535 0.9247 2.8998 C 0 0 0 0 0 0 1.8011 0.0526 2.6912 O 0 0 0 0 0 0 1.3195 0.7051 5.3174 C 0 0 0 0 0 0 -1.9630 4.0970 3.5974 C 0 0 0 0 0 0 -2.2514 4.9423 2.7388 O 0 0 0 0 0 0 -2.7083 4.1703 4.9398 C 0 0 0 0 0 0 -3.8823 4.9620 4.8123 O 0 0 0 0 0 0 -4.6929 5.0963 5.8627 C 0 0 0 0 0 0 -4.4855 4.5692 6.9543 O 0 0 0 0 0 0 -5.8192 5.9920 5.5380 C 0 0 0 0 0 0 -6.9102 6.2286 6.3001 C 0 0 0 0 0 0 -7.3322 5.6172 7.5727 C 0 0 0 0 0 0 -7.7898 6.4657 8.6149 C 0 0 0 0 0 0 -8.2183 5.9359 9.8536 C 0 0 0 0 0 0 -8.1812 4.5430 10.0164 C 0 0 0 0 0 0 -7.7458 3.7096 9.0082 C 0 0 0 0 0 0 -7.3158 4.2131 7.7705 C 0 0 0 0 0 0 -7.8174 2.4190 9.4226 O 0 0 0 0 0 0 -8.3015 2.4659 10.7401 C 0 0 0 0 0 0 -8.5376 3.8039 11.0970 O 0 0 0 0 0 0 -1.2680 3.1271 0.9662 N 0 0 0 0 0 0 2.7915 3.5824 -0.6028 H 0 0 0 0 0 0 1.0474 3.5476 -0.8266 H 0 0 0 0 0 0 1.7358 3.6561 0.7939 H 0 0 0 0 0 0 2.7225 1.3932 0.5513 H 0 0 0 0 0 0 3.1137 1.4189 -1.8850 H 0 0 0 0 0 0 2.2568 -0.0385 -1.4070 H 0 0 0 0 0 0 1.3837 1.2773 -2.1881 H 0 0 0 0 0 0 -0.2651 1.2310 -0.1385 H 0 0 0 0 0 0 0.6565 -0.0257 0.5722 H 0 0 0 0 0 0 2.0728 1.4120 5.6676 H 0 0 0 0 0 0 0.5836 0.4890 6.0941 H 0 0 0 0 0 0 1.7788 -0.2362 5.0154 H 0 0 0 0 0 0 -2.9768 3.1643 5.2657 H 0 0 0 0 0 0 -2.0563 4.6122 5.6945 H 0 0 0 0 0 0 -5.7394 6.5233 4.6009 H 0 0 0 0 0 0 -7.6121 6.9507 5.9098 H 0 0 0 0 0 0 -7.8070 7.5358 8.4679 H 0 0 0 0 0 0 -8.5622 6.5777 10.6507 H 0 0 0 0 0 0 -6.9821 3.5381 6.9973 H 0 0 0 0 0 0 -9.2302 1.8985 10.8096 H 0 0 0 0 0 0 -7.5622 2.0332 11.4152 H 0 0 0 0 0 0 -0.8218 3.0415 0.0648 H 0 0 0 0 0 0 -1.7854 3.9955 1.0981 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 11 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 14 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 41 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 16 45 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 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 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 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03851833 > 42.9422 > 9.50775e-05 > 1 > ZINC03851833-1047 $$$$ ZINC03852530 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.4757 2.0441 -6.1290 C 0 0 0 0 0 0 0.1912 1.5143 -4.8546 C 0 0 0 0 0 0 -0.5970 1.8726 -3.5869 C 0 0 0 0 0 0 0.0716 1.3423 -2.3106 C 0 0 0 0 0 0 -0.7157 1.7026 -1.0431 C 0 0 0 0 0 0 -0.0437 1.1794 0.2351 C 0 0 0 0 0 0 -0.7903 1.5633 1.4270 N 0 0 0 0 0 0 -1.8516 0.8940 2.0313 C 0 0 0 0 0 0 -2.5173 -0.3527 1.6551 C 0 0 0 0 0 0 -2.1989 -1.0196 0.6737 O 0 0 0 0 0 0 -3.5170 -0.6992 2.4874 N 0 0 0 0 0 0 -4.0071 -1.5506 2.2731 H 0 0 0 0 0 0 -3.9427 -0.0242 3.5872 C 0 0 0 0 0 0 -4.8763 -0.4739 4.2491 O 0 0 0 0 0 0 -3.3033 1.1428 3.9115 N 0 0 0 0 0 0 -2.2287 1.6186 3.1128 C 0 0 0 0 0 0 -1.4504 2.7640 3.2383 N 0 0 0 0 0 0 -0.6253 2.6649 2.1971 C 0 0 0 0 0 0 0.3349 3.6074 1.8828 N 0 0 0 0 0 0 0.7032 4.8529 2.5184 C 0 0 0 0 0 0 1.7775 5.5796 1.7381 C 0 0 0 0 0 0 3.0760 5.7147 2.2672 C 0 0 0 0 0 0 4.0779 6.3760 1.5295 C 0 0 0 0 0 0 3.7916 6.9097 0.2479 C 0 0 0 0 0 0 2.4898 6.7663 -0.2721 C 0 0 0 0 0 0 1.4873 6.1063 0.4640 C 0 0 0 0 0 0 4.7084 7.5682 -0.5417 O 0 0 0 0 0 0 6.0227 7.7469 -0.0350 C 0 0 0 0 0 0 -3.7249 1.9103 5.0841 C 0 0 0 0 0 0 -1.4772 1.6307 -6.2523 H 0 0 0 0 0 0 -0.5617 3.1310 -6.1080 H 0 0 0 0 0 0 0.1043 1.7750 -7.0123 H 0 0 0 0 0 0 1.2027 1.9169 -4.7851 H 0 0 0 0 0 0 0.2956 0.4309 -4.9283 H 0 0 0 0 0 0 -1.6078 1.4686 -3.6620 H 0 0 0 0 0 0 -0.7026 2.9564 -3.5197 H 0 0 0 0 0 0 1.0837 1.7430 -2.2382 H 0 0 0 0 0 0 0.1725 0.2578 -2.3776 H 0 0 0 0 0 0 -1.7244 1.2925 -1.1144 H 0 0 0 0 0 0 -0.8279 2.7860 -0.9796 H 0 0 0 0 0 0 0.0484 0.0937 0.2051 H 0 0 0 0 0 0 0.9757 1.5573 0.3146 H 0 0 0 0 0 0 0.8807 3.4152 1.0575 H 0 0 0 0 0 0 -0.1798 5.4883 2.6010 H 0 0 0 0 0 0 1.0411 4.6494 3.5354 H 0 0 0 0 0 0 3.3101 5.3092 3.2409 H 0 0 0 0 0 0 5.0595 6.4593 1.9696 H 0 0 0 0 0 0 2.2606 7.1703 -1.2473 H 0 0 0 0 0 0 0.4941 6.0074 0.0497 H 0 0 0 0 0 0 6.0189 8.3316 0.8859 H 0 0 0 0 0 0 6.5138 6.7898 0.1455 H 0 0 0 0 0 0 6.6197 8.2902 -0.7674 H 0 0 0 0 0 0 -3.6421 1.3036 5.9867 H 0 0 0 0 0 0 -3.1234 2.8071 5.2331 H 0 0 0 0 0 0 -4.7646 2.2229 4.9800 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 18 1 0 0 0 7 8 1 0 0 0 8 16 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 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 29 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 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 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 27 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03852530 > -44.1166 > 9.53184e-05 > 1 > ZINC03852530-1048 $$$$ ZINC03852530 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.5277 1.9811 -6.1936 C 0 0 0 0 0 0 0.1266 1.4255 -4.9237 C 0 0 0 0 0 0 -0.6315 1.8243 -3.6497 C 0 0 0 0 0 0 0.0252 1.2677 -2.3785 C 0 0 0 0 0 0 -0.7305 1.6672 -1.1043 C 0 0 0 0 0 0 -0.0657 1.1140 0.1642 C 0 0 0 0 0 0 -0.7896 1.5232 1.3811 N 0 0 0 0 0 0 -1.8422 0.8981 2.0005 C 0 0 0 0 0 0 -2.5933 -0.3505 1.6727 C 0 0 0 0 0 0 -2.3261 -1.0453 0.6997 O 0 0 0 0 0 0 -3.5834 -0.6345 2.5380 N 0 0 0 0 0 0 -4.1132 -1.4718 2.3500 H 0 0 0 0 0 0 -3.9555 0.0732 3.6319 C 0 0 0 0 0 0 -4.8847 -0.3174 4.3258 O 0 0 0 0 0 0 -3.2650 1.2186 3.9220 N 0 0 0 0 0 0 -2.1943 1.6251 3.0820 C 0 0 0 0 0 0 -0.5172 2.6388 2.0899 C 0 0 0 0 0 0 0.4275 3.5266 1.7856 N 0 0 0 0 0 0 0.7691 4.7444 2.4984 C 0 0 0 0 0 0 1.8241 5.5313 1.7558 C 0 0 0 0 0 0 3.1032 5.7198 2.3164 C 0 0 0 0 0 0 4.0875 6.4414 1.6122 C 0 0 0 0 0 0 3.8034 6.9829 0.3338 C 0 0 0 0 0 0 2.5221 6.7865 -0.2175 C 0 0 0 0 0 0 1.5367 6.0666 0.4841 C 0 0 0 0 0 0 4.7025 7.6983 -0.4249 O 0 0 0 0 0 0 5.9964 7.9353 0.1109 C 0 0 0 0 0 0 -3.6434 2.0103 5.0974 C 0 0 0 0 0 0 -1.5481 1.6139 -6.3078 H 0 0 0 0 0 0 -0.5628 3.0709 -6.1781 H 0 0 0 0 0 0 0.0311 1.6822 -7.0812 H 0 0 0 0 0 0 1.1565 1.7812 -4.8675 H 0 0 0 0 0 0 0.1807 0.3383 -4.9960 H 0 0 0 0 0 0 -1.6605 1.4674 -3.7162 H 0 0 0 0 0 0 -0.6854 2.9123 -3.5884 H 0 0 0 0 0 0 1.0558 1.6217 -2.3206 H 0 0 0 0 0 0 0.0772 0.1797 -2.4459 H 0 0 0 0 0 0 -1.7573 1.3040 -1.1699 H 0 0 0 0 0 0 -0.7882 2.7553 -1.0485 H 0 0 0 0 0 0 -0.0258 0.0242 0.1325 H 0 0 0 0 0 0 0.9708 1.4476 0.2365 H 0 0 0 0 0 0 1.0083 3.3869 0.9651 H 0 0 0 0 0 0 -0.1142 5.3750 2.6131 H 0 0 0 0 0 0 1.1295 4.5011 3.4994 H 0 0 0 0 0 0 3.3435 5.3129 3.2879 H 0 0 0 0 0 0 5.0557 6.5662 2.0730 H 0 0 0 0 0 0 2.2980 7.1978 -1.1915 H 0 0 0 0 0 0 0.5615 5.9323 0.0392 H 0 0 0 0 0 0 5.9455 8.5044 1.0401 H 0 0 0 0 0 0 6.5326 7.0018 0.2865 H 0 0 0 0 0 0 6.5788 8.5200 -0.6012 H 0 0 0 0 0 0 -3.5697 1.4074 6.0051 H 0 0 0 0 0 0 -3.0208 2.8924 5.2402 H 0 0 0 0 0 0 -4.6784 2.3486 5.0134 H 0 0 0 0 0 0 -1.3627 2.7129 3.1352 N 0 3 0 0 0 0 -1.3721 3.4546 3.8217 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 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 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 17 1 0 0 0 7 8 1 0 0 0 8 16 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 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 28 1 0 0 0 16 55 1 0 0 0 17 18 1 0 0 0 17 55 2 0 0 0 18 19 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 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 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03852530 > -19.2242 > 9.50673e-05 > 1 > ZINC03852530-1049 $$$$ ZINC03852767 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.6068 2.3374 0.5591 C 0 0 0 0 0 0 0.5171 1.6293 -0.2558 C 0 0 0 0 0 0 0.8316 0.2540 -0.4276 O 0 0 0 0 0 0 0.4271 -0.6704 0.4661 C 0 0 0 0 0 0 -0.2115 -0.3599 1.4768 O 0 0 0 0 0 0 0.8598 -2.0484 0.1499 C 0 0 0 0 0 0 1.2969 -2.5228 -1.1498 C 0 0 0 0 0 0 1.6970 -3.8412 -1.1225 C 0 0 0 0 0 0 1.5107 -4.5287 0.4625 S 0 0 0 0 0 0 0.8755 -3.0387 1.1236 C 0 0 0 0 0 0 0.4761 -2.9052 2.4227 N 0 0 0 0 0 0 0.4351 -3.8057 3.4199 C 0 0 0 0 0 0 0.8283 -4.9658 3.3264 O 0 0 0 0 0 0 -0.0992 -3.1957 4.6271 C 0 0 0 0 0 0 -0.7866 -3.8438 5.5955 C 0 0 0 0 0 0 -1.2691 -5.2383 5.6696 C 0 0 0 0 0 0 -1.2536 -5.8873 6.9187 C 0 0 0 0 0 0 -1.6997 -7.2156 7.0437 C 0 0 0 0 0 0 -2.1663 -7.9289 5.9124 C 0 0 0 0 0 0 -2.1790 -7.2913 4.6513 C 0 0 0 0 0 0 -1.7410 -5.9480 4.5443 C 0 0 0 0 0 0 -2.6350 -8.0272 3.5767 O 0 0 0 0 0 0 -2.3906 -7.5240 2.2718 C 0 0 0 0 0 0 -2.6147 -9.2329 5.9625 O 0 0 0 0 0 0 -2.5799 -9.9129 7.2075 C 0 0 0 0 0 0 2.2794 -4.7330 -2.1561 C 0 0 0 0 0 0 2.9297 -4.2930 -3.0962 O 0 0 0 0 0 0 2.0296 -6.0345 -2.0654 N 0 0 0 0 0 0 1.3205 -1.7075 -2.4221 C 0 0 0 0 0 0 1.6826 1.9221 1.5644 H 0 0 0 0 0 0 2.5810 2.2397 0.0795 H 0 0 0 0 0 0 1.3875 3.4007 0.6557 H 0 0 0 0 0 0 0.4504 2.0852 -1.2437 H 0 0 0 0 0 0 -0.4616 1.7583 0.2096 H 0 0 0 0 0 0 0.1098 -1.9915 2.6558 H 0 0 0 0 0 0 0.0926 -2.1448 4.7875 H 0 0 0 0 0 0 -1.0688 -3.2437 6.4480 H 0 0 0 0 0 0 -0.8927 -5.3672 7.7940 H 0 0 0 0 0 0 -1.6687 -7.6676 8.0222 H 0 0 0 0 0 0 -1.7687 -5.4422 3.5938 H 0 0 0 0 0 0 -2.9886 -6.6343 2.0716 H 0 0 0 0 0 0 -1.3348 -7.2918 2.1217 H 0 0 0 0 0 0 -2.6697 -8.2797 1.5378 H 0 0 0 0 0 0 -2.9512 -10.9285 7.0714 H 0 0 0 0 0 0 -1.5628 -9.9833 7.5952 H 0 0 0 0 0 0 -3.2177 -9.4253 7.9458 H 0 0 0 0 0 0 1.4957 -6.3954 -1.2913 H 0 0 0 0 0 0 2.4151 -6.6392 -2.7723 H 0 0 0 0 0 0 2.1867 -1.0461 -2.4508 H 0 0 0 0 0 0 1.3590 -2.3267 -3.3175 H 0 0 0 0 0 0 0.4236 -1.0982 -2.5293 H 0 0 0 0 0 0 1 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 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 29 1 0 0 0 8 9 1 0 0 0 8 26 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 12 13 2 0 0 0 12 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 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 24 1 0 0 0 20 21 1 0 0 0 20 22 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 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 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 > ZINC03852767 > 6.75224 > 9.75965e-05 > 1 > ZINC03852767-1050 $$$$ ZINC03852848 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 7.2776 1.2027 -3.0244 C 0 0 0 0 0 0 5.9048 1.8333 -3.0469 C 0 0 0 0 0 0 4.7536 1.3421 -2.3220 C 0 0 0 0 0 0 3.5881 2.0357 -2.5976 C 0 0 0 0 0 0 3.9184 3.3663 -3.6833 S 0 0 0 0 0 0 5.6089 2.9568 -3.7912 C 0 0 0 0 0 0 6.4723 3.8157 -4.6178 C 0 0 0 0 0 0 7.7000 3.7122 -4.6276 O 0 0 0 0 0 0 5.7963 4.7143 -5.3537 O 0 0 0 0 0 0 6.5100 5.6050 -6.1918 C 0 0 0 0 0 0 2.3489 1.7338 -2.1171 N 0 0 0 0 0 0 1.2183 2.4592 -2.1247 C 0 0 0 0 0 0 1.1233 3.5921 -2.5904 O 0 0 0 0 0 0 0.1314 1.6978 -1.5307 C 0 0 0 0 0 0 -0.9225 2.2186 -0.8619 C 0 0 0 0 0 0 -1.2246 3.6058 -0.4541 C 0 0 0 0 0 0 -0.2336 4.5271 -0.0533 C 0 0 0 0 0 0 -0.5774 5.8398 0.3236 C 0 0 0 0 0 0 -1.9263 6.2696 0.3118 C 0 0 0 0 0 0 -2.9143 5.3411 -0.0892 C 0 0 0 0 0 0 -2.5681 4.0297 -0.4668 C 0 0 0 0 0 0 -2.3417 7.6970 0.7107 C 0 0 0 0 0 0 -3.3131 7.6363 1.9060 C 0 0 0 0 0 0 -1.1432 8.5787 1.1237 C 0 0 0 0 0 0 -3.0385 8.3817 -0.4816 C 0 0 0 0 0 0 4.7592 0.1762 -1.3763 C 0 0 0 0 0 0 3.8353 -0.6271 -1.2893 O 0 0 0 0 0 0 5.7881 0.1192 -0.5399 N 0 0 0 0 0 0 7.7464 1.2287 -4.0083 H 0 0 0 0 0 0 7.9424 1.7213 -2.3335 H 0 0 0 0 0 0 7.2517 0.1494 -2.7480 H 0 0 0 0 0 0 7.0873 5.0577 -6.9381 H 0 0 0 0 0 0 5.8140 6.2620 -6.7130 H 0 0 0 0 0 0 7.1925 6.2243 -5.6084 H 0 0 0 0 0 0 2.2842 0.8295 -1.6684 H 0 0 0 0 0 0 0.1428 0.6254 -1.6596 H 0 0 0 0 0 0 -1.6608 1.5037 -0.5304 H 0 0 0 0 0 0 0.8054 4.2362 -0.0278 H 0 0 0 0 0 0 0.2246 6.4992 0.6144 H 0 0 0 0 0 0 -3.9539 5.6300 -0.1164 H 0 0 0 0 0 0 -3.3463 3.3474 -0.7756 H 0 0 0 0 0 0 -2.8528 7.1370 2.7594 H 0 0 0 0 0 0 -3.6099 8.6342 2.2302 H 0 0 0 0 0 0 -4.2271 7.0936 1.6659 H 0 0 0 0 0 0 -0.4267 8.6905 0.3090 H 0 0 0 0 0 0 -1.4666 9.5824 1.4015 H 0 0 0 0 0 0 -0.6164 8.1647 1.9843 H 0 0 0 0 0 0 -3.9448 7.8579 -0.7846 H 0 0 0 0 0 0 -3.3255 9.4061 -0.2425 H 0 0 0 0 0 0 -2.3797 8.4193 -1.3502 H 0 0 0 0 0 0 6.4976 0.8324 -0.5792 H 0 0 0 0 0 0 5.8078 -0.6198 0.1437 H 0 0 0 0 0 0 1 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 26 1 0 0 0 4 5 1 0 0 0 4 11 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 32 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 12 13 2 0 0 0 12 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 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 22 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03852848 > -9.30231 > 9.0407e-05 > 1 > ZINC03852848-1051 $$$$ ZINC03853812 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 7.0570 1.5666 -3.1361 C 0 0 0 0 0 0 5.6828 2.1813 -3.0088 C 0 0 0 0 0 0 4.5501 1.5571 -2.3612 C 0 0 0 0 0 0 3.3769 2.2821 -2.4773 C 0 0 0 0 0 0 3.6788 3.7932 -3.3041 S 0 0 0 0 0 0 5.3670 3.4215 -3.5245 C 0 0 0 0 0 0 6.2080 4.4251 -4.1967 C 0 0 0 0 0 0 7.4357 4.3350 -4.2472 O 0 0 0 0 0 0 5.5036 5.4422 -4.7397 O 0 0 0 0 0 0 6.1539 6.4968 -5.4351 C 0 0 0 0 0 0 5.2437 6.9206 -6.5941 C 0 0 0 0 0 0 6.4269 7.6560 -4.4657 C 0 0 0 0 0 0 2.1499 1.8878 -2.0337 N 0 0 0 0 0 0 1.0145 2.5914 -1.8900 C 0 0 0 0 0 0 0.9042 3.7891 -2.1408 O 0 0 0 0 0 0 -0.0558 1.7246 -1.4226 C 0 0 0 0 0 0 -1.1225 2.1128 -0.6871 C 0 0 0 0 0 0 -1.4591 3.4144 -0.0756 C 0 0 0 0 0 0 -0.4905 4.2822 0.4751 C 0 0 0 0 0 0 -0.8652 5.5159 1.0419 C 0 0 0 0 0 0 -2.2256 5.9077 1.0728 C 0 0 0 0 0 0 -3.1900 5.0389 0.5278 C 0 0 0 0 0 0 -2.8126 3.8075 -0.0412 C 0 0 0 0 0 0 -2.6817 7.0931 1.6064 O 0 0 0 0 0 0 -1.7222 8.0122 2.1068 C 0 0 0 0 0 0 4.5805 0.2363 -1.6480 C 0 0 0 0 0 0 3.6577 -0.5722 -1.6850 O 0 0 0 0 0 0 5.6320 0.0289 -0.8654 N 0 0 0 0 0 0 7.5029 1.7803 -4.1077 H 0 0 0 0 0 0 7.7366 1.9501 -2.3750 H 0 0 0 0 0 0 7.0395 0.4799 -3.0628 H 0 0 0 0 0 0 7.0988 6.1510 -5.8578 H 0 0 0 0 0 0 4.2753 7.2668 -6.2311 H 0 0 0 0 0 0 5.6934 7.7274 -7.1729 H 0 0 0 0 0 0 5.0644 6.0865 -7.2730 H 0 0 0 0 0 0 7.0863 7.3420 -3.6561 H 0 0 0 0 0 0 6.9086 8.4895 -4.9770 H 0 0 0 0 0 0 5.5029 8.0247 -4.0191 H 0 0 0 0 0 0 2.0998 0.9160 -1.7570 H 0 0 0 0 0 0 -0.0203 0.6844 -1.7120 H 0 0 0 0 0 0 -1.8434 1.3381 -0.4713 H 0 0 0 0 0 0 0.5538 4.0097 0.4698 H 0 0 0 0 0 0 -0.0855 6.1434 1.4440 H 0 0 0 0 0 0 -4.2311 5.3253 0.5423 H 0 0 0 0 0 0 -3.5735 3.1656 -0.4599 H 0 0 0 0 0 0 -1.1667 7.5906 2.9455 H 0 0 0 0 0 0 -1.0233 8.3222 1.3286 H 0 0 0 0 0 0 -2.2329 8.9056 2.4658 H 0 0 0 0 0 0 6.3424 0.7386 -0.7929 H 0 0 0 0 0 0 5.6700 -0.8242 -0.3320 H 0 0 0 0 0 0 1 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 26 1 0 0 0 4 5 1 0 0 0 4 13 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 12 1 0 0 0 10 32 1 0 0 0 11 33 1 0 0 0 11 34 1 0 0 0 11 35 1 0 0 0 12 36 1 0 0 0 12 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 2 0 0 0 16 40 1 0 0 0 17 18 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 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 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 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 27 2 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03853812 > -3.53969 > 7.35789e-05 > 1 > ZINC03853812-1052 $$$$ ZINC03854219 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 0.7768 1.1817 0.6136 C 0 0 0 0 0 0 -0.1320 1.4454 1.8151 C 0 0 0 0 0 0 -0.4212 0.6535 2.8648 C 0 0 0 0 0 0 -1.2832 1.4136 3.7551 C 0 0 0 0 0 0 -1.9643 1.0936 4.8821 C 0 0 0 0 0 0 -2.1734 -0.2211 5.5003 C 0 0 0 0 0 0 -2.6582 -1.3134 4.7479 C 0 0 0 0 0 0 -2.8757 -2.5623 5.3618 C 0 0 0 0 0 0 -2.6196 -2.7226 6.7377 C 0 0 0 0 0 0 -2.1511 -1.6340 7.4957 C 0 0 0 0 0 0 -1.9335 -0.3864 6.8797 C 0 0 0 0 0 0 -2.8278 -3.9252 7.3448 O 0 0 0 0 0 0 -1.4026 2.7365 3.1735 C 0 0 0 0 0 0 -2.0234 3.7058 3.6124 O 0 0 0 0 0 0 -0.7258 2.6979 2.0082 N 0 0 0 0 0 0 -0.6291 3.8285 1.0794 C 0 0 0 0 0 0 -1.6026 3.6697 -0.0996 C 0 0 0 0 0 0 -1.5101 4.8331 -1.0667 C 0 0 0 0 0 0 -0.7184 4.7312 -2.2253 C 0 0 0 0 0 0 -0.6310 5.8161 -3.1162 C 0 0 0 0 0 0 -1.3332 7.0204 -2.8592 C 0 0 0 0 0 0 -2.1273 7.1270 -1.6935 C 0 0 0 0 0 0 -2.2100 6.0269 -0.8030 C 0 0 0 0 0 0 -2.7862 8.3225 -1.4916 O 0 0 0 0 0 0 -3.5752 8.4723 -0.3213 C 0 0 0 0 0 0 -1.2899 8.1209 -3.6906 O 0 0 0 0 0 0 -0.5051 8.0484 -4.8707 C 0 0 0 0 0 0 0.1710 -0.6846 3.1285 C 0 0 0 0 0 0 0.3893 -1.1285 4.2542 O 0 0 0 0 0 0 0.5012 -1.3447 2.0065 O 0 0 0 0 0 0 1.1107 -2.6202 2.1068 C 0 0 0 0 0 0 1.7698 0.8873 0.9549 H 0 0 0 0 0 0 0.9030 2.0279 -0.0571 H 0 0 0 0 0 0 0.3716 0.3645 0.0163 H 0 0 0 0 0 0 -2.5529 1.8774 5.3411 H 0 0 0 0 0 0 -2.8635 -1.1964 3.6944 H 0 0 0 0 0 0 -3.2403 -3.3866 4.7679 H 0 0 0 0 0 0 -1.9567 -1.7558 8.5512 H 0 0 0 0 0 0 -1.5716 0.4421 7.4706 H 0 0 0 0 0 0 -3.1193 -4.6018 6.7547 H 0 0 0 0 0 0 -0.8559 4.7585 1.6044 H 0 0 0 0 0 0 0.3961 3.9536 0.7341 H 0 0 0 0 0 0 -1.4079 2.7401 -0.6357 H 0 0 0 0 0 0 -2.6273 3.5981 0.2687 H 0 0 0 0 0 0 -0.1736 3.8226 -2.4375 H 0 0 0 0 0 0 -0.0149 5.6993 -3.9937 H 0 0 0 0 0 0 -2.8060 6.0792 0.0950 H 0 0 0 0 0 0 -4.0147 9.4696 -0.3106 H 0 0 0 0 0 0 -4.3938 7.7517 -0.2973 H 0 0 0 0 0 0 -2.9729 8.3684 0.5822 H 0 0 0 0 0 0 0.5484 7.8857 -4.6396 H 0 0 0 0 0 0 -0.8577 7.2595 -5.5363 H 0 0 0 0 0 0 -0.5815 8.9924 -5.4101 H 0 0 0 0 0 0 1.3069 -3.0184 1.1116 H 0 0 0 0 0 0 2.0590 -2.5560 2.6421 H 0 0 0 0 0 0 0.4611 -3.3206 2.6335 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 15 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 13 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 12 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 39 1 0 0 0 12 40 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 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 17 44 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03854219 > 38.2625 > 7.60482e-05 > 1 > ZINC03854219-1053 $$$$ ZINC03854336 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8719 -5.3951 1.1727 C 0 0 0 0 0 0 1.2850 -4.0317 0.8035 C 0 0 0 0 0 0 2.3400 -3.0815 0.7876 O 0 0 0 0 0 0 2.0391 -1.7733 0.4761 C 0 0 0 0 0 0 0.7389 -1.3040 0.1668 C 0 0 0 0 0 0 0.5214 0.0531 -0.1418 C 0 0 0 0 0 0 1.5983 0.9693 -0.1502 C 0 0 0 0 0 0 2.8950 0.5034 0.1630 C 0 0 0 0 0 0 3.1091 -0.8583 0.4710 C 0 0 0 0 0 0 3.9830 1.4257 0.1439 N 0 0 0 0 0 0 4.4675 1.8151 -1.0703 C 0 0 0 0 0 0 4.1979 1.1600 -2.0826 O 0 0 0 0 0 0 5.3580 2.9933 -1.0908 C 0 0 0 0 0 0 5.7241 3.6560 -2.2168 C 0 0 0 0 0 0 5.3003 3.5633 -3.5802 C 0 0 0 0 0 0 5.9653 3.7640 -4.7617 C 0 0 0 0 0 0 5.0325 3.5166 -5.8087 C 0 0 0 0 0 0 3.8714 3.1868 -5.1721 C 0 0 0 0 0 0 4.0030 3.2201 -3.8229 O 0 0 0 0 0 0 2.6561 2.8261 -5.7570 N 0 0 0 0 0 0 2.5298 2.7766 -7.2070 C 0 0 0 0 0 0 1.6445 2.1916 -4.9230 C 0 0 0 0 0 0 5.8641 3.4569 0.2054 C 0 0 0 0 0 0 6.7089 4.3412 0.3483 O 0 0 0 0 0 0 5.3370 2.8906 1.2947 N 0 0 0 0 0 0 4.3981 1.9384 1.3305 C 0 0 0 0 0 0 3.9814 1.5568 2.4229 O 0 0 0 0 0 0 1.4563 2.3106 -0.4351 O 0 0 0 0 0 0 0.3535 2.7011 -1.2367 C 0 0 0 0 0 0 0.6181 4.1233 -1.7332 C 0 0 0 0 0 0 1.0968 -6.1609 1.1981 H 0 0 0 0 0 0 2.6259 -5.7035 0.4482 H 0 0 0 0 0 0 2.3446 -5.3624 2.1545 H 0 0 0 0 0 0 0.5277 -3.7480 1.5360 H 0 0 0 0 0 0 0.8101 -4.0903 -0.1771 H 0 0 0 0 0 0 -0.1131 -1.9659 0.1616 H 0 0 0 0 0 0 -0.4846 0.3746 -0.3614 H 0 0 0 0 0 0 4.1024 -1.2108 0.7054 H 0 0 0 0 0 0 6.3935 4.4931 -2.0777 H 0 0 0 0 0 0 7.0028 4.0462 -4.8614 H 0 0 0 0 0 0 5.1970 3.5642 -6.8742 H 0 0 0 0 0 0 2.8391 3.7224 -7.6535 H 0 0 0 0 0 0 3.1514 1.9801 -7.6179 H 0 0 0 0 0 0 1.4978 2.5915 -7.5068 H 0 0 0 0 0 0 1.0383 2.9495 -4.4277 H 0 0 0 0 0 0 0.9822 1.5573 -5.5125 H 0 0 0 0 0 0 2.1030 1.5659 -4.1546 H 0 0 0 0 0 0 5.6572 3.2342 2.1854 H 0 0 0 0 0 0 0.2379 2.0308 -2.0904 H 0 0 0 0 0 0 -0.5674 2.6735 -0.6529 H 0 0 0 0 0 0 -0.1960 4.4744 -2.3672 H 0 0 0 0 0 0 0.7180 4.8168 -0.8983 H 0 0 0 0 0 0 1.5390 4.1660 -2.3164 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 28 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 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 23 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 15 19 1 0 0 0 15 16 2 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 20 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03854336 > -29.9731 > 4.54987e-05 > 1 > ZINC03854336-1054 $$$$ ZINC03854411 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.4547 1.7112 1.6898 C 0 0 0 0 0 0 -0.0321 1.1809 1.6163 C 0 0 0 0 0 0 0.8474 1.5916 2.3707 O 0 0 0 0 0 0 0.1173 0.2314 0.6825 O 0 0 0 0 0 0 1.4127 -0.3038 0.4644 C 0 0 0 0 0 0 1.4081 -1.4378 -0.5537 C 0 0 0 0 0 0 1.7892 -1.1626 -1.8859 C 0 0 0 0 0 0 1.8339 -2.1944 -2.8366 C 0 0 0 0 0 0 1.5097 -3.5097 -2.4672 C 0 0 0 0 0 0 1.1208 -3.8328 -1.1440 C 0 0 0 0 0 0 1.0623 -2.7661 -0.1879 C 0 0 0 0 0 0 0.6328 -3.3526 1.0132 N 0 0 0 0 0 0 0.4383 -4.7206 0.8305 C 0 0 0 0 0 0 0.7470 -5.0442 -0.4666 C 0 0 0 0 0 0 0.7103 -6.3356 -1.0778 N 0 3 0 0 0 0 -0.0209 -7.1769 -0.5647 O 0 0 0 0 0 0 1.3786 -6.5220 -2.0847 O 0 5 0 0 0 0 0.0904 -5.5639 1.9416 C 0 0 0 0 0 0 -1.0401 -6.2072 2.3072 C 0 0 0 0 0 0 -2.6193 -5.2035 0.5644 C 0 0 0 0 0 0 -2.8032 -7.5684 1.1975 C 0 0 0 0 0 0 0.4212 -2.6896 2.2403 C 0 0 0 0 0 0 1.4624 -2.6037 3.1856 C 0 0 0 0 0 0 1.2409 -1.9621 4.4198 C 0 0 0 0 0 0 -0.0292 -1.4119 4.7236 C 0 0 0 0 0 0 -1.0652 -1.5189 3.7756 C 0 0 0 0 0 0 -0.8449 -2.1475 2.5362 C 0 0 0 0 0 0 -0.3336 -0.7732 5.9031 O 0 0 0 0 0 0 0.7408 -0.3981 6.7541 C 0 0 0 0 0 0 2.1222 0.1018 -2.2682 O 0 0 0 0 0 0 -1.7884 2.0338 0.7039 H 0 0 0 0 0 0 -2.1282 0.9377 2.0556 H 0 0 0 0 0 0 -1.5029 2.5636 2.3675 H 0 0 0 0 0 0 1.8404 -0.6593 1.4005 H 0 0 0 0 0 0 2.0739 0.4965 0.1298 H 0 0 0 0 0 0 2.1294 -1.9920 -3.8574 H 0 0 0 0 0 0 1.5710 -4.2858 -3.2174 H 0 0 0 0 0 0 0.9273 -5.7150 2.6117 H 0 0 0 0 0 0 -1.0464 -6.8065 3.2085 H 0 0 0 0 0 0 -2.0550 -5.4208 -0.3421 H 0 0 0 0 0 0 -3.6755 -5.1817 0.2919 H 0 0 0 0 0 0 -2.3561 -4.2037 0.9080 H 0 0 0 0 0 0 -2.7329 -8.2752 2.0257 H 0 0 0 0 0 0 -3.8411 -7.5638 0.8611 H 0 0 0 0 0 0 -2.1922 -7.9528 0.3814 H 0 0 0 0 0 0 2.4371 -3.0160 2.9668 H 0 0 0 0 0 0 2.0609 -1.9022 5.1195 H 0 0 0 0 0 0 -2.0300 -1.0873 4.0001 H 0 0 0 0 0 0 -1.6419 -2.1803 1.8100 H 0 0 0 0 0 0 1.2295 -1.2715 7.1874 H 0 0 0 0 0 0 1.4801 0.2044 6.2239 H 0 0 0 0 0 0 0.3551 0.2041 7.5767 H 0 0 0 0 0 0 2.3808 0.1900 -3.1739 H 0 0 0 0 0 0 -2.3745 -6.2138 1.6211 N 0 3 0 0 0 0 -3.0455 -5.9653 2.3368 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 5 1 0 0 0 5 6 1 0 0 0 5 34 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 30 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 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 54 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 54 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 54 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 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 3 15 1 17 -1 54 1 M END > ZINC03854411 > 38.1573 > 7.28425e-05 > 1 > ZINC03854411-1055 $$$$ ZINC03855070 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 8.1609 -1.5143 3.7194 C 0 0 0 0 0 0 7.0935 -1.7703 2.6422 C 0 0 2 0 0 0 6.4289 -2.5516 3.0175 H 0 0 0 0 0 0 7.7065 -2.2518 1.3040 C 0 0 0 0 0 0 8.8987 -2.0617 1.0695 O 0 0 0 0 0 0 6.8637 -2.8725 0.4625 N 0 0 0 0 0 0 7.0619 -3.4256 -0.8299 C 0 0 0 0 0 0 8.3019 -3.4473 -1.5122 C 0 0 0 0 0 0 8.4044 -4.0110 -2.8040 C 0 0 0 0 0 0 7.2467 -4.5568 -3.4028 C 0 0 0 0 0 0 6.0118 -4.5419 -2.7281 C 0 0 0 0 0 0 5.9102 -3.9735 -1.4366 C 0 0 0 0 0 0 4.7376 -3.9184 -0.7118 O 0 0 0 0 0 0 3.5357 -4.3583 -1.3276 C 0 0 0 0 0 0 9.6976 -4.0304 -3.5181 N 0 3 0 0 0 0 10.6816 -3.5608 -2.9572 O 0 0 0 0 0 0 9.7257 -4.5153 -4.6451 O 0 5 0 0 0 0 6.3615 -0.5533 2.4606 O 0 0 0 0 0 0 5.1711 -0.5409 1.8323 C 0 0 0 0 0 0 4.5566 -1.5565 1.5032 O 0 0 0 0 0 0 4.6835 0.8310 1.6266 C 0 0 0 0 0 0 3.9466 1.2224 0.5644 C 0 0 0 0 0 0 3.6090 0.4451 -0.6413 C 0 0 0 0 0 0 4.6073 -0.2325 -1.3703 C 0 0 0 0 0 0 4.2781 -0.9523 -2.5312 C 0 0 0 0 0 0 2.9378 -1.0144 -2.9827 C 0 0 0 0 0 0 1.9274 -0.3462 -2.2530 C 0 0 0 0 0 0 2.2752 0.3888 -1.0906 C 0 0 0 0 0 0 0.6381 -0.4495 -2.7340 O 0 0 0 0 0 0 -0.4079 0.1770 -2.0077 C 0 0 0 0 0 0 2.5489 -1.7120 -4.1075 O 0 0 0 0 0 0 3.5573 -2.1815 -4.9894 C 0 0 0 0 0 0 7.7012 -1.2367 4.6675 H 0 0 0 0 0 0 8.7672 -2.4043 3.8908 H 0 0 0 0 0 0 8.8335 -0.7075 3.4253 H 0 0 0 0 0 0 5.8948 -2.8958 0.7691 H 0 0 0 0 0 0 9.1926 -3.0342 -1.0647 H 0 0 0 0 0 0 7.3051 -4.9958 -4.3887 H 0 0 0 0 0 0 5.1561 -4.9766 -3.2217 H 0 0 0 0 0 0 3.3326 -3.8177 -2.2520 H 0 0 0 0 0 0 3.5651 -5.4285 -1.5353 H 0 0 0 0 0 0 2.6998 -4.1747 -0.6525 H 0 0 0 0 0 0 4.9251 1.5508 2.3942 H 0 0 0 0 0 0 3.5997 2.2452 0.5550 H 0 0 0 0 0 0 5.6374 -0.1995 -1.0464 H 0 0 0 0 0 0 5.0752 -1.4586 -3.0521 H 0 0 0 0 0 0 1.5268 0.9132 -0.5179 H 0 0 0 0 0 0 -0.2728 1.2585 -1.9674 H 0 0 0 0 0 0 -1.3571 -0.0173 -2.5068 H 0 0 0 0 0 0 -0.4821 -0.2184 -0.9937 H 0 0 0 0 0 0 3.0882 -2.6034 -5.8780 H 0 0 0 0 0 0 4.2129 -1.3727 -5.3151 H 0 0 0 0 0 0 4.1552 -2.9682 -4.5290 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 18 1 0 0 0 4 5 2 0 0 0 4 6 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 15 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 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 47 1 0 0 0 29 30 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03855070 > 2_R_18_4_1_3 > 0.105336 > 5.97303e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03855070-1056 $$$$ ZINC03855172 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.5060 8.9743 -5.5774 C 0 0 0 0 0 0 -3.2184 8.2052 -5.8943 C 0 0 0 0 0 0 -3.1698 6.8337 -5.2074 C 0 0 0 0 0 0 -1.8922 6.0512 -5.5505 C 0 0 0 0 0 0 -1.9289 4.6990 -5.0123 N 0 0 0 0 0 0 -1.6316 4.3284 -3.7068 C 0 0 0 0 0 0 -1.2298 5.0457 -2.5627 C 0 0 0 0 0 0 -1.0045 4.3428 -1.3594 C 0 0 0 0 0 0 -1.1913 2.9444 -1.3226 C 0 0 0 0 0 0 -1.5826 2.2295 -2.4718 C 0 0 0 0 0 0 -1.8136 2.9140 -3.6792 C 0 0 0 0 0 0 -2.1972 2.4343 -4.9138 N 0 0 0 0 0 0 -2.2589 3.5448 -5.6510 C 0 0 0 0 0 0 -2.6569 3.5181 -7.0979 C 0 0 0 0 0 0 -3.7885 4.3666 -7.2389 O 0 0 0 0 0 0 -4.1804 4.7144 -8.5103 C 0 0 0 0 0 0 -3.7616 4.0399 -9.6836 C 0 0 0 0 0 0 -4.2077 4.4694 -10.9507 C 0 0 0 0 0 0 -5.0741 5.5762 -11.0530 C 0 0 0 0 0 0 -5.5029 6.2471 -9.8909 C 0 0 0 0 0 0 -5.0561 5.8113 -8.6276 C 0 0 0 0 0 0 -6.4350 7.4363 -9.9979 C 0 0 0 0 0 0 -3.7529 3.7440 -12.2007 C 0 0 0 0 0 0 -0.8805 2.0353 0.1834 S 0 0 0 0 0 0 -2.1451 1.4977 0.6979 O 0 0 0 0 0 0 0.0266 2.8219 1.0284 O 0 0 0 0 0 0 0.0191 0.7167 -0.3875 N 0 0 0 0 0 0 -4.5145 9.9425 -6.0787 H 0 0 0 0 0 0 -5.3866 8.4225 -5.9080 H 0 0 0 0 0 0 -4.6060 9.1543 -4.5065 H 0 0 0 0 0 0 -2.3565 8.8003 -5.5899 H 0 0 0 0 0 0 -3.1384 8.0746 -6.9746 H 0 0 0 0 0 0 -4.0454 6.2553 -5.5042 H 0 0 0 0 0 0 -3.2435 6.9593 -4.1263 H 0 0 0 0 0 0 -1.0162 6.5615 -5.1482 H 0 0 0 0 0 0 -1.7497 6.0089 -6.6304 H 0 0 0 0 0 0 -1.1009 6.1163 -2.6091 H 0 0 0 0 0 0 -0.6936 4.8592 -0.4602 H 0 0 0 0 0 0 -1.7152 1.1600 -2.4174 H 0 0 0 0 0 0 -1.8157 3.8585 -7.7033 H 0 0 0 0 0 0 -2.9063 2.4973 -7.3916 H 0 0 0 0 0 0 -3.1039 3.1859 -9.6323 H 0 0 0 0 0 0 -5.4129 5.9096 -12.0237 H 0 0 0 0 0 0 -5.3786 6.3246 -7.7332 H 0 0 0 0 0 0 -5.8598 8.3568 -10.0998 H 0 0 0 0 0 0 -7.0899 7.3413 -10.8644 H 0 0 0 0 0 0 -7.0629 7.5200 -9.1103 H 0 0 0 0 0 0 -2.7977 4.1439 -12.5415 H 0 0 0 0 0 0 -3.6315 2.6775 -12.0087 H 0 0 0 0 0 0 -4.4797 3.8582 -13.0056 H 0 0 0 0 0 0 0.0884 0.0380 0.3662 H 0 0 0 0 0 0 0.9392 1.0569 -0.6543 H 0 0 0 0 0 0 1 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 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 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 39 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 14 40 1 0 0 0 14 41 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 42 1 0 0 0 18 19 1 0 0 0 18 23 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 21 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 2 0 0 0 24 27 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03855172 > -23.2308 > 0.000132698 > 1 > ZINC03855172-1057 $$$$ ZINC03855172 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.2053 10.2429 -4.8091 C 0 0 0 0 0 0 -0.6141 8.9142 -5.2943 C 0 0 0 0 0 0 -1.4798 7.7089 -4.9044 C 0 0 0 0 0 0 -0.8825 6.3814 -5.3934 C 0 0 0 0 0 0 -1.7233 5.2343 -5.0220 N 0 0 0 0 0 0 -1.5946 4.6697 -3.7504 C 0 0 0 0 0 0 -0.7784 4.9838 -2.6634 C 0 0 0 0 0 0 -0.9245 4.1824 -1.5070 C 0 0 0 0 0 0 -1.8553 3.1236 -1.4767 C 0 0 0 0 0 0 -2.6728 2.8040 -2.5783 C 0 0 0 0 0 0 -2.5244 3.6037 -3.7067 C 0 0 0 0 0 0 -2.6802 4.5783 -5.7393 C 0 0 0 0 0 0 -3.1437 4.8644 -7.1288 C 0 0 0 0 0 0 -4.1783 3.9600 -7.4925 O 0 0 0 0 0 0 -4.7344 4.0805 -8.7475 C 0 0 0 0 0 0 -4.3412 5.0477 -9.7073 C 0 0 0 0 0 0 -4.9692 5.0990 -10.9687 C 0 0 0 0 0 0 -5.9908 4.1820 -11.2830 C 0 0 0 0 0 0 -6.3877 3.2161 -10.3387 C 0 0 0 0 0 0 -5.7603 3.1718 -9.0776 C 0 0 0 0 0 0 -7.4905 2.2339 -10.6788 C 0 0 0 0 0 0 -4.5433 6.1347 -11.9900 C 0 0 0 0 0 0 -2.0186 2.1281 -0.0054 S 0 0 0 0 0 0 -3.3882 2.2660 0.4986 O 0 0 0 0 0 0 -0.8413 2.3716 0.8347 O 0 0 0 0 0 0 -1.8732 0.5536 -0.6211 N 0 0 0 0 0 0 -0.5707 11.0805 -5.1015 H 0 0 0 0 0 0 -2.1945 10.4172 -5.2342 H 0 0 0 0 0 0 -1.2987 10.2654 -3.7229 H 0 0 0 0 0 0 0.3897 8.7988 -4.8830 H 0 0 0 0 0 0 -0.4984 8.9507 -6.3787 H 0 0 0 0 0 0 -2.4804 7.8368 -5.3207 H 0 0 0 0 0 0 -1.5997 7.6899 -3.8205 H 0 0 0 0 0 0 0.1242 6.2289 -5.0011 H 0 0 0 0 0 0 -0.7851 6.3916 -6.4803 H 0 0 0 0 0 0 -0.0737 5.8041 -2.6926 H 0 0 0 0 0 0 -0.3280 4.3717 -0.6208 H 0 0 0 0 0 0 -3.3717 1.9822 -2.4944 H 0 0 0 0 0 0 -3.5019 5.8944 -7.1709 H 0 0 0 0 0 0 -2.2947 4.7659 -7.8072 H 0 0 0 0 0 0 -3.5607 5.7650 -9.5060 H 0 0 0 0 0 0 -6.4720 4.2193 -12.2508 H 0 0 0 0 0 0 -6.0706 2.4316 -8.3550 H 0 0 0 0 0 0 -8.4639 2.6614 -10.4365 H 0 0 0 0 0 0 -7.4795 1.9905 -11.7418 H 0 0 0 0 0 0 -7.3752 1.3036 -10.1221 H 0 0 0 0 0 0 -4.2328 7.0602 -11.5044 H 0 0 0 0 0 0 -3.7085 5.7594 -12.5826 H 0 0 0 0 0 0 -5.3627 6.3737 -12.6690 H 0 0 0 0 0 0 -2.2864 -0.0856 0.0581 H 0 0 0 0 0 0 -0.8841 0.3335 -0.7275 H 0 0 0 0 0 0 -3.1666 3.5859 -4.9456 N 0 3 0 0 0 0 -3.8988 2.9673 -5.2745 H 0 0 0 0 0 0 1 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 4 35 1 0 0 0 5 12 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 52 1 0 0 0 12 13 1 0 0 0 12 52 2 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 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 22 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 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03855172 > -9.61761 > 5.77243e-05 > 1 > ZINC03855172-1058 $$$$ ZINC03857156 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 1.9648 -11.8156 -0.9017 C 0 0 0 0 0 0 0.6623 -11.0103 -0.8379 C 0 0 0 0 0 0 0.9127 -9.4972 -0.7464 C 0 0 0 0 0 0 -0.3929 -8.6824 -0.6810 C 0 0 0 0 0 0 -0.1664 -7.1697 -0.6082 C 0 0 0 0 0 0 0.9621 -6.6977 -0.4758 O 0 0 0 0 0 0 -1.2539 -6.3944 -0.6963 N 0 0 0 0 0 0 -1.1369 -5.0102 -0.6574 N 0 0 0 0 0 0 -2.2080 -4.1844 -0.3390 C 0 0 0 0 0 0 -2.1974 -2.8401 -0.1322 C 0 0 0 0 0 0 -3.4239 -2.0783 0.1914 C 0 0 0 0 0 0 -3.4837 -0.8346 0.3963 N 0 0 0 0 0 0 -2.3082 -0.0803 0.3198 C 0 0 0 0 0 0 -2.3637 1.1323 0.5198 O 0 0 0 0 0 0 -1.1152 -0.6957 0.0246 N 0 0 0 0 0 0 -0.9685 -2.0360 -0.2099 C 0 0 0 0 0 0 0.1369 -2.5286 -0.4701 O 0 0 0 0 0 0 0.0557 0.1197 -0.0420 C 0 0 0 0 0 0 0.9172 0.2197 1.0732 C 0 0 0 0 0 0 2.0724 1.0212 1.0040 C 0 0 0 0 0 0 2.3805 1.7314 -0.1768 C 0 0 0 0 0 0 1.5182 1.6304 -1.2893 C 0 0 0 0 0 0 0.3622 0.8292 -1.2245 C 0 0 0 0 0 0 3.6292 2.5988 -0.2560 C 0 0 0 0 0 0 3.5765 3.7537 0.7551 C 0 0 0 0 0 0 4.9065 1.7609 -0.0970 C 0 0 0 0 0 0 -4.5672 -2.8430 0.2609 O 0 0 0 0 0 0 2.5581 -11.5388 -1.7739 H 0 0 0 0 0 0 2.5767 -11.6479 -0.0147 H 0 0 0 0 0 0 1.7600 -12.8846 -0.9658 H 0 0 0 0 0 0 0.0795 -11.3395 0.0235 H 0 0 0 0 0 0 0.0610 -11.2313 -1.7208 H 0 0 0 0 0 0 1.5012 -9.1718 -1.6061 H 0 0 0 0 0 0 1.5199 -9.2816 0.1348 H 0 0 0 0 0 0 -0.9714 -8.9832 0.1928 H 0 0 0 0 0 0 -1.0026 -8.8983 -1.5588 H 0 0 0 0 0 0 -2.1826 -6.7670 -0.8242 H 0 0 0 0 0 0 -0.1795 -4.6478 -0.6558 H 0 0 0 0 0 0 -3.1355 -4.7351 -0.2766 H 0 0 0 0 0 0 0.6982 -0.3188 1.9833 H 0 0 0 0 0 0 2.7230 1.0872 1.8632 H 0 0 0 0 0 0 1.7377 2.1672 -2.2004 H 0 0 0 0 0 0 -0.2878 0.7642 -2.0845 H 0 0 0 0 0 0 3.6604 3.0451 -1.2512 H 0 0 0 0 0 0 3.5541 3.3904 1.7827 H 0 0 0 0 0 0 4.4446 4.4052 0.6537 H 0 0 0 0 0 0 2.6865 4.3647 0.6008 H 0 0 0 0 0 0 4.9503 0.9728 -0.8495 H 0 0 0 0 0 0 5.7983 2.3769 -0.2135 H 0 0 0 0 0 0 4.9587 1.2854 0.8826 H 0 0 0 0 0 0 -5.2483 -2.2223 0.4752 H 0 0 0 0 0 0 1 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 2 0 0 0 5 7 1 0 0 0 7 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 39 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 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 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 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 24 26 1 0 0 0 24 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03857156 > 21.9366 > 6.03997e-05 > 1 > ZINC03857156-1059 $$$$ ZINC03857286 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.2905 12.6617 -6.6040 C 0 0 0 0 0 0 -2.7654 12.2581 -7.8592 O 0 0 0 0 0 0 -2.1616 11.0203 -7.9510 C 0 0 0 0 0 0 -1.9676 10.1542 -6.8478 C 0 0 0 0 0 0 -1.3434 8.9030 -7.0144 C 0 0 0 0 0 0 -0.8834 8.5218 -8.2918 C 0 0 0 0 0 0 -1.0728 9.3660 -9.4120 C 0 0 0 0 0 0 -1.7085 10.6144 -9.2262 C 0 0 0 0 0 0 -1.9053 11.4408 -10.3019 O 0 0 0 0 0 0 -0.8001 12.2893 -10.5580 C 0 0 0 0 0 0 -0.6601 9.0465 -10.6896 O 0 0 0 0 0 0 -0.1936 7.7286 -10.9345 C 0 0 0 0 0 0 -1.1355 8.0454 -5.8351 C 0 0 0 0 0 0 -1.4799 6.7463 -5.6249 C 0 0 0 0 0 0 -2.3008 5.9415 -6.5615 C 0 0 0 0 0 0 -2.8037 6.4157 -7.5776 O 0 0 0 0 0 0 -2.5237 4.5980 -6.2842 N 0 0 0 0 0 0 -2.0672 4.0936 -5.1912 C 0 0 0 0 0 0 -1.3335 4.7817 -4.2121 N 0 0 0 0 0 0 -1.0478 6.1008 -4.3694 C 0 0 0 0 0 0 -0.4364 6.7179 -3.4906 O 0 0 0 0 0 0 -0.8819 4.0608 -2.9984 C 0 0 0 0 0 0 -1.9332 4.1226 -1.8720 C 0 0 0 0 0 0 -1.4716 3.4246 -0.6054 C 0 0 0 0 0 0 -1.0782 4.1141 0.4827 C 0 0 0 0 0 0 -0.6433 3.4719 1.7882 C 0 0 0 0 0 0 -1.0379 1.9877 1.8695 C 0 0 0 0 0 0 -0.7451 1.2655 0.5485 C 0 0 0 0 0 0 -1.5165 1.9009 -0.6224 C 0 0 0 0 0 0 -2.3223 2.7696 -4.9260 O 0 0 0 0 0 0 -4.0517 11.9664 -6.2475 H 0 0 0 0 0 0 -2.5037 12.7546 -5.8544 H 0 0 0 0 0 0 -3.7612 13.6390 -6.7098 H 0 0 0 0 0 0 -2.2951 10.4301 -5.8575 H 0 0 0 0 0 0 -0.3878 7.5691 -8.3908 H 0 0 0 0 0 0 0.0973 11.7143 -10.7903 H 0 0 0 0 0 0 -1.0206 12.9276 -11.4133 H 0 0 0 0 0 0 -0.5914 12.9334 -9.7026 H 0 0 0 0 0 0 -0.9352 6.9818 -10.6469 H 0 0 0 0 0 0 -0.0012 7.6084 -12.0005 H 0 0 0 0 0 0 0.7410 7.5336 -10.4073 H 0 0 0 0 0 0 -0.5484 8.5382 -5.0716 H 0 0 0 0 0 0 0.0542 4.4850 -2.6302 H 0 0 0 0 0 0 -0.6125 3.0290 -3.2232 H 0 0 0 0 0 0 -2.8736 3.6736 -2.1937 H 0 0 0 0 0 0 -2.1551 5.1660 -1.6417 H 0 0 0 0 0 0 -1.0482 5.1942 0.4517 H 0 0 0 0 0 0 0.4385 3.5809 1.8730 H 0 0 0 0 0 0 -1.0831 4.0190 2.6226 H 0 0 0 0 0 0 -2.1022 1.9047 2.0950 H 0 0 0 0 0 0 -0.5103 1.5055 2.6933 H 0 0 0 0 0 0 -0.9963 0.2074 0.6297 H 0 0 0 0 0 0 0.3259 1.3126 0.3456 H 0 0 0 0 0 0 -1.1168 1.5221 -1.5627 H 0 0 0 0 0 0 -2.5634 1.5978 -0.5850 H 0 0 0 0 0 0 -2.8296 2.4820 -5.6696 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 13 1 0 0 0 6 7 2 0 0 0 6 35 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 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 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03857286 > 29.6416 > 0.000105925 > 1 > ZINC03857286-1060 $$$$ ZINC03857287 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.7084 4.2093 -0.5015 C 0 0 0 0 0 0 -8.0280 4.5323 -0.9146 O 0 0 0 0 0 0 -8.3987 4.1945 -2.1999 C 0 0 0 0 0 0 -7.4687 3.8989 -3.2244 C 0 0 0 0 0 0 -7.9033 3.5283 -4.5138 C 0 0 0 0 0 0 -9.2842 3.4889 -4.7896 C 0 0 0 0 0 0 -10.2353 3.7999 -3.7874 C 0 0 0 0 0 0 -9.7797 4.1560 -2.4986 C 0 0 0 0 0 0 -10.6999 4.4423 -1.5232 O 0 0 0 0 0 0 -10.8999 5.8324 -1.3353 C 0 0 0 0 0 0 -11.6000 3.7879 -3.9936 O 0 0 0 0 0 0 -12.0893 3.3346 -5.2461 C 0 0 0 0 0 0 -6.9529 3.2268 -5.6008 C 0 0 0 0 0 0 -5.8657 2.4076 -5.6284 C 0 0 0 0 0 0 -5.0247 2.3921 -6.8458 C 0 0 0 0 0 0 -5.3344 3.0259 -7.8550 O 0 0 0 0 0 0 -3.8343 1.6764 -6.8446 N 0 0 0 0 0 0 -3.5329 0.9614 -5.8173 C 0 0 0 0 0 0 -4.3250 0.7972 -4.6703 N 0 0 0 0 0 0 -5.4866 1.4902 -4.5291 C 0 0 0 0 0 0 -6.1713 1.3299 -3.5165 O 0 0 0 0 0 0 -3.8866 -0.1428 -3.6109 C 0 0 0 0 0 0 -3.0431 0.5670 -2.5321 C 0 0 0 0 0 0 -2.5943 -0.3736 -1.4283 C 0 0 0 0 0 0 -1.3218 -0.8051 -1.3351 C 0 0 0 0 0 0 -0.8076 -1.7128 -0.2316 C 0 0 0 0 0 0 -1.7789 -1.7947 0.9580 C 0 0 0 0 0 0 -3.2273 -1.9504 0.4784 C 0 0 0 0 0 0 -3.6563 -0.7670 -0.4077 C 0 0 0 0 0 0 -2.3304 0.2962 -5.8136 O 0 0 0 0 0 0 -6.4654 3.1658 -0.7098 H 0 0 0 0 0 0 -5.9731 4.8543 -0.9835 H 0 0 0 0 0 0 -6.6221 4.3593 0.5745 H 0 0 0 0 0 0 -6.4082 3.9412 -3.0349 H 0 0 0 0 0 0 -9.5952 3.2154 -5.7855 H 0 0 0 0 0 0 -11.6679 5.9907 -0.5787 H 0 0 0 0 0 0 -9.9891 6.3275 -0.9967 H 0 0 0 0 0 0 -11.2342 6.3088 -2.2581 H 0 0 0 0 0 0 -11.7725 3.9901 -6.0581 H 0 0 0 0 0 0 -11.7659 2.3140 -5.4555 H 0 0 0 0 0 0 -13.1791 3.3371 -5.2274 H 0 0 0 0 0 0 -7.1410 3.8390 -6.4715 H 0 0 0 0 0 0 -3.3342 -0.9906 -4.0180 H 0 0 0 0 0 0 -4.7554 -0.6152 -3.1505 H 0 0 0 0 0 0 -3.6075 1.3843 -2.0806 H 0 0 0 0 0 0 -2.1651 1.0198 -2.9945 H 0 0 0 0 0 0 -0.5992 -0.5123 -2.0833 H 0 0 0 0 0 0 -0.6475 -2.7039 -0.6574 H 0 0 0 0 0 0 0.1641 -1.3528 0.1078 H 0 0 0 0 0 0 -1.5020 -2.6235 1.6106 H 0 0 0 0 0 0 -1.6968 -0.8884 1.5599 H 0 0 0 0 0 0 -3.9026 -2.0411 1.3299 H 0 0 0 0 0 0 -3.3194 -2.8789 -0.0869 H 0 0 0 0 0 0 -3.8623 0.1059 0.2129 H 0 0 0 0 0 0 -4.5910 -1.0156 -0.9100 H 0 0 0 0 0 0 -1.9462 0.5154 -6.6486 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 13 1 0 0 0 6 7 2 0 0 0 6 35 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 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 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03857287 > 30.7532 > 6.2971e-05 > 1 > ZINC03857287-1061 $$$$ ZINC03857520 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.0750 -1.2233 0.5996 C 0 0 0 0 0 0 0.2785 -0.5198 0.4877 C 0 0 0 0 0 0 0.1017 0.8456 0.8360 O 0 0 0 0 0 0 1.1937 1.6843 0.7458 C 0 0 0 0 0 0 2.5071 1.2639 0.4233 C 0 0 0 0 0 0 3.5646 2.1962 0.3467 C 0 0 0 0 0 0 3.3039 3.5643 0.5876 C 0 0 0 0 0 0 2.0035 3.9884 0.9168 C 0 0 0 0 0 0 0.9604 3.0496 0.9956 C 0 0 0 0 0 0 -0.3025 3.4453 1.3094 O 0 0 0 0 0 0 4.9651 1.7063 -0.0207 C 0 0 1 0 0 0 5.0653 0.6395 0.1870 H 0 0 0 0 0 0 5.3206 1.9475 -1.4647 C 0 0 0 0 0 0 6.5250 2.9340 -3.4270 H 0 0 0 0 0 0 6.4116 2.7240 -1.5659 C 0 0 0 0 0 0 7.0657 3.1240 -2.6722 O 0 0 0 0 0 0 6.8690 3.0588 -0.2335 C 0 0 0 0 0 0 7.8208 3.7758 0.0694 O 0 0 0 0 0 0 6.0504 2.4380 0.6389 N 0 0 0 0 0 0 6.1939 2.4876 2.0987 C 0 0 0 0 0 0 5.8701 1.1505 2.7807 C 0 0 0 0 0 0 6.6866 0.1363 2.2180 O 0 0 0 0 0 0 6.4578 -1.1349 2.8013 C 0 0 0 0 0 0 4.5652 1.2527 -2.5368 C 0 0 0 0 0 0 3.9811 0.1908 -2.3155 O 0 0 0 0 0 0 4.5593 1.8061 -3.8932 C 0 0 0 0 0 0 4.3327 1.1915 -5.0946 C 0 0 0 0 0 0 4.4336 2.1972 -6.0958 C 0 0 0 0 0 0 4.7022 3.3633 -5.4376 C 0 0 0 0 0 0 4.7742 3.1385 -4.0976 O 0 0 0 0 0 0 4.9182 4.7707 -5.8759 C 0 0 0 0 0 0 -0.9883 -2.2787 0.3409 H 0 0 0 0 0 0 -1.4669 -1.1579 1.6148 H 0 0 0 0 0 0 -1.8057 -0.7728 -0.0725 H 0 0 0 0 0 0 0.6551 -0.6087 -0.5329 H 0 0 0 0 0 0 0.9950 -0.9945 1.1598 H 0 0 0 0 0 0 2.7246 0.2262 0.2203 H 0 0 0 0 0 0 4.0930 4.2996 0.5227 H 0 0 0 0 0 0 1.8028 5.0331 1.1053 H 0 0 0 0 0 0 -0.8601 2.6786 1.3034 H 0 0 0 0 0 0 7.2146 2.7719 2.3612 H 0 0 0 0 0 0 5.5480 3.2728 2.4915 H 0 0 0 0 0 0 6.0604 1.2320 3.8521 H 0 0 0 0 0 0 4.8143 0.9015 2.6627 H 0 0 0 0 0 0 7.1085 -1.8745 2.3346 H 0 0 0 0 0 0 6.6743 -1.1243 3.8704 H 0 0 0 0 0 0 5.4255 -1.4560 2.6556 H 0 0 0 0 0 0 4.1190 0.1402 -5.2279 H 0 0 0 0 0 0 4.3163 2.0818 -7.1642 H 0 0 0 0 0 0 5.8737 5.1482 -5.5110 H 0 0 0 0 0 0 4.9184 4.8460 -6.9633 H 0 0 0 0 0 0 4.1301 5.4191 -5.4927 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 11 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 40 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 15 2 0 0 0 13 24 1 0 0 0 14 16 1 0 0 0 15 17 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 20 21 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 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 26 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 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03857520 > 11_S_19_13_6_12 > 15.5734 > 0.000105178 > 1 > 11_S_19_13_6_12 > 11_S_19_13_6_12 > ZINC03857520-1062 $$$$ ZINC03857520 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.0212 0.4137 -0.0984 C 0 0 0 0 0 0 -0.5436 0.7892 0.0243 C 0 0 0 0 0 0 -0.4497 1.9894 0.7771 O 0 0 0 0 0 0 0.8031 2.5201 1.0069 C 0 0 0 0 0 0 2.0172 1.9479 0.5535 C 0 0 0 0 0 0 3.2574 2.5625 0.8364 C 0 0 0 0 0 0 3.2793 3.7675 1.5777 C 0 0 0 0 0 0 2.0775 4.3404 2.0320 C 0 0 0 0 0 0 0.8514 3.7164 1.7463 C 0 0 0 0 0 0 -0.3173 4.2606 2.1797 O 0 0 0 0 0 0 4.5340 1.9047 0.3097 C 0 0 1 0 0 0 4.4310 0.8312 0.4742 H 0 0 0 0 0 0 4.7422 2.2298 -1.1895 C 0 0 1 0 0 0 3.8435 2.6419 -1.6469 H 0 0 0 0 0 0 5.8465 3.2680 -1.1413 C 0 0 0 0 0 0 6.1195 4.0561 -2.0497 O 0 0 0 0 0 0 6.5088 3.1994 0.2295 C 0 0 0 0 0 0 7.5327 3.7931 0.5692 O 0 0 0 0 0 0 5.7637 2.3610 0.9674 N 0 0 0 0 0 0 6.1393 1.8497 2.2860 C 0 0 0 0 0 0 6.7325 0.4374 2.1783 C 0 0 0 0 0 0 7.8242 0.4692 1.2759 O 0 0 0 0 0 0 8.3623 -0.8150 1.0138 C 0 0 0 0 0 0 5.2590 1.0477 -2.0213 C 0 0 0 0 0 0 5.7695 0.0679 -1.4739 O 0 0 0 0 0 0 5.0920 1.1026 -3.4708 C 0 0 0 0 0 0 5.4813 0.2263 -4.4465 C 0 0 0 0 0 0 5.0581 0.7839 -5.6852 C 0 0 0 0 0 0 4.4364 1.9617 -5.3799 C 0 0 0 0 0 0 4.4425 2.1618 -4.0337 O 0 0 0 0 0 0 3.7842 3.0254 -6.1935 C 0 0 0 0 0 0 -2.1443 -0.5057 -0.6711 H 0 0 0 0 0 0 -2.4680 0.2587 0.8839 H 0 0 0 0 0 0 -2.5836 1.1999 -0.6025 H 0 0 0 0 0 0 -0.1169 0.9282 -0.9704 H 0 0 0 0 0 0 -0.0007 -0.0163 0.5215 H 0 0 0 0 0 0 2.0169 1.0313 -0.0159 H 0 0 0 0 0 0 4.2060 4.2722 1.8101 H 0 0 0 0 0 0 2.0933 5.2601 2.5990 H 0 0 0 0 0 0 -1.0300 3.7064 1.8910 H 0 0 0 0 0 0 6.8640 2.5165 2.7570 H 0 0 0 0 0 0 5.2645 1.8398 2.9368 H 0 0 0 0 0 0 7.0677 0.0948 3.1584 H 0 0 0 0 0 0 5.9754 -0.2673 1.8310 H 0 0 0 0 0 0 9.2057 -0.7247 0.3292 H 0 0 0 0 0 0 8.7197 -1.2890 1.9288 H 0 0 0 0 0 0 7.6206 -1.4646 0.5468 H 0 0 0 0 0 0 6.0128 -0.6999 -4.2805 H 0 0 0 0 0 0 5.1967 0.3764 -6.6764 H 0 0 0 0 0 0 2.7144 3.0668 -5.9895 H 0 0 0 0 0 0 4.2110 4.0019 -5.9630 H 0 0 0 0 0 0 3.9200 2.8411 -7.2591 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 11 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 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 24 1 0 0 0 15 17 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 20 21 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 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 26 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 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03857520 > 11_R_19_6_13_12 > 13_R_15_24_11_14 > -5.34413 > 0.000123064 > 1 > 11_R_19_6_13_12 > 13_R_15_24_11_14 > 11_R_19_6_13_12 > 13_R_15_24_11_14 > ZINC03857520-1063 $$$$ ZINC03857521 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.3011 -3.7728 0.0982 C 0 0 0 0 0 0 0.9631 -2.3948 0.0655 C 0 0 0 0 0 0 -0.0547 -1.4111 -0.0476 O 0 0 0 0 0 0 0.3220 -0.0840 -0.0154 C 0 0 0 0 0 0 1.6630 0.3707 -0.0163 C 0 0 0 0 0 0 1.9569 1.7503 0.0350 C 0 0 0 0 0 0 0.8990 2.6859 0.0753 C 0 0 0 0 0 0 -0.4363 2.2427 0.0642 C 0 0 0 0 0 0 -0.7162 0.8658 0.0196 C 0 0 0 0 0 0 -2.0019 0.4220 0.0142 O 0 0 0 0 0 0 3.4130 2.2110 0.0577 C 0 0 2 0 0 0 4.0859 1.3931 -0.1999 H 0 0 0 0 0 0 3.8289 2.8436 1.3653 C 0 0 0 0 0 0 4.5221 4.5771 2.9655 H 0 0 0 0 0 0 4.2309 4.1078 1.1801 C 0 0 0 0 0 0 4.6377 4.9847 2.1161 O 0 0 0 0 0 0 4.1553 4.4239 -0.2293 C 0 0 0 0 0 0 4.4669 5.4753 -0.7852 O 0 0 0 0 0 0 3.6870 3.3244 -0.8512 N 0 0 0 0 0 0 3.5536 3.1655 -2.2982 C 0 0 0 0 0 0 4.9123 2.8770 -2.9488 C 0 0 0 0 0 0 5.4095 1.6500 -2.4368 O 0 0 0 0 0 0 6.6828 1.3189 -2.9641 C 0 0 0 0 0 0 3.7602 2.1580 2.6781 C 0 0 0 0 0 0 3.6980 2.8066 3.7252 O 0 0 0 0 0 0 3.7508 0.6943 2.7288 C 0 0 0 0 0 0 3.2275 -0.1513 3.6688 C 0 0 0 0 0 0 3.5148 -1.4755 3.2352 C 0 0 0 0 0 0 4.2076 -1.3500 2.0649 C 0 0 0 0 0 0 4.3642 -0.0350 1.7514 O 0 0 0 0 0 0 4.7989 -2.3248 1.1063 C 0 0 0 0 0 0 1.0475 -4.5624 0.1853 H 0 0 0 0 0 0 -0.3785 -3.8590 0.9463 H 0 0 0 0 0 0 -0.2726 -3.9522 -0.8113 H 0 0 0 0 0 0 1.6464 -2.3364 -0.7831 H 0 0 0 0 0 0 1.5385 -2.2439 0.9801 H 0 0 0 0 0 0 2.4842 -0.3275 -0.0519 H 0 0 0 0 0 0 1.1005 3.7468 0.1152 H 0 0 0 0 0 0 -1.2470 2.9562 0.0935 H 0 0 0 0 0 0 -1.9860 -0.5251 -0.0179 H 0 0 0 0 0 0 2.8541 2.3605 -2.5252 H 0 0 0 0 0 0 3.1247 4.0751 -2.7217 H 0 0 0 0 0 0 4.7952 2.8075 -4.0314 H 0 0 0 0 0 0 5.6135 3.6897 -2.7498 H 0 0 0 0 0 0 7.0182 0.3708 -2.5436 H 0 0 0 0 0 0 6.6460 1.2112 -4.0490 H 0 0 0 0 0 0 7.4242 2.0785 -2.7125 H 0 0 0 0 0 0 2.6995 0.1565 4.5603 H 0 0 0 0 0 0 3.2509 -2.4027 3.7236 H 0 0 0 0 0 0 4.3668 -3.3162 1.2421 H 0 0 0 0 0 0 4.6179 -2.0157 0.0766 H 0 0 0 0 0 0 5.8764 -2.4016 1.2518 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 11 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 40 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 15 2 0 0 0 13 24 1 0 0 0 14 16 1 0 0 0 15 17 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 20 21 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 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 26 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 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03857521 > 11_R_19_13_6_12 > 13.8628 > 0.000128859 > 1 > 11_R_19_13_6_12 > 11_R_19_13_6_12 > ZINC03857521-1064 $$$$ ZINC03857521 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.3517 -2.9833 0.2056 C 0 0 0 0 0 0 -1.2277 -1.9463 0.1805 C 0 0 0 0 0 0 -1.7405 -0.7463 -0.3797 O 0 0 0 0 0 0 -0.8956 0.3404 -0.4761 C 0 0 0 0 0 0 0.4679 0.3382 -0.0920 C 0 0 0 0 0 0 1.2585 1.5008 -0.2258 C 0 0 0 0 0 0 0.6739 2.6819 -0.7397 C 0 0 0 0 0 0 -0.6787 2.6900 -1.1266 C 0 0 0 0 0 0 -1.4523 1.5242 -0.9947 C 0 0 0 0 0 0 -2.7614 1.5194 -1.3635 O 0 0 0 0 0 0 2.7188 1.4458 0.2222 C 0 0 2 0 0 0 3.1203 0.4775 -0.0811 H 0 0 0 0 0 0 2.8233 1.6207 1.7511 C 0 0 2 0 0 0 1.8355 1.6945 2.2053 H 0 0 0 0 0 0 3.5226 2.9588 1.9053 C 0 0 0 0 0 0 3.6393 3.5811 2.9632 O 0 0 0 0 0 0 4.0165 3.4017 0.5296 C 0 0 0 0 0 0 4.7244 4.3806 0.2895 O 0 0 0 0 0 0 3.5709 2.4932 -0.3508 N 0 0 0 0 0 0 3.9202 2.4671 -1.7718 C 0 0 0 0 0 0 5.2203 1.6898 -2.0132 C 0 0 0 0 0 0 5.0049 0.3331 -1.6605 O 0 0 0 0 0 0 6.1366 -0.4857 -1.8983 C 0 0 0 0 0 0 3.5968 0.4895 2.4500 C 0 0 0 0 0 0 2.9503 -0.3000 3.1393 O 0 0 0 0 0 0 5.0401 0.2854 2.2596 C 0 0 0 0 0 0 5.8572 -0.6929 2.7579 C 0 0 0 0 0 0 7.1751 -0.3992 2.3093 C 0 0 0 0 0 0 7.0774 0.7434 1.5685 C 0 0 0 0 0 0 5.7806 1.1491 1.5067 O 0 0 0 0 0 0 8.0702 1.6021 0.8620 C 0 0 0 0 0 0 -2.0038 -3.9254 0.6294 H 0 0 0 0 0 0 -3.1910 -2.6350 0.8081 H 0 0 0 0 0 0 -2.7208 -3.1843 -0.8003 H 0 0 0 0 0 0 -0.3961 -2.3216 -0.4181 H 0 0 0 0 0 0 -0.8680 -1.7709 1.1958 H 0 0 0 0 0 0 0.9278 -0.5510 0.3118 H 0 0 0 0 0 0 1.2444 3.5930 -0.8457 H 0 0 0 0 0 0 -1.1266 3.5900 -1.5224 H 0 0 0 0 0 0 -3.1122 0.6547 -1.1962 H 0 0 0 0 0 0 3.1095 2.0195 -2.3478 H 0 0 0 0 0 0 4.0281 3.4886 -2.1411 H 0 0 0 0 0 0 5.4981 1.7600 -3.0661 H 0 0 0 0 0 0 6.0387 2.1149 -1.4305 H 0 0 0 0 0 0 5.9178 -1.5093 -1.5943 H 0 0 0 0 0 0 6.4001 -0.4978 -2.9566 H 0 0 0 0 0 0 7.0000 -0.1454 -1.3274 H 0 0 0 0 0 0 5.5374 -1.5115 3.3873 H 0 0 0 0 0 0 8.0837 -0.9445 2.5216 H 0 0 0 0 0 0 8.8380 1.9481 1.5539 H 0 0 0 0 0 0 8.5625 1.0525 0.0606 H 0 0 0 0 0 0 7.5931 2.4822 0.4297 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 11 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 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 24 1 0 0 0 15 17 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 20 21 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 23 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 26 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 48 1 0 0 0 28 29 2 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03857521 > 11_S_19_6_13_12 > 13_S_15_24_11_14 > -8.17337 > 6.65728e-05 > 1 > 11_S_19_6_13_12 > 13_S_15_24_11_14 > 11_S_19_6_13_12 > 13_S_15_24_11_14 > ZINC03857521-1065 $$$$ ZINC03857544 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -1.2816 4.4992 13.9409 C 0 0 0 0 0 0 -1.0010 4.6929 12.4462 C 0 0 0 0 0 0 -2.1789 5.3373 11.7044 C 0 0 0 0 0 0 -1.8089 5.5479 9.9392 S 0 0 0 0 0 0 -3.3481 6.2261 9.3930 C 0 0 0 0 0 0 -4.3124 6.6452 10.2216 N 0 0 0 0 0 0 -5.3067 7.0847 9.3581 C 0 0 0 0 0 0 -4.9214 6.9395 8.0705 C 0 0 0 0 0 0 -3.6451 6.3839 8.0786 N 0 0 0 0 0 0 -2.8164 6.0279 6.9306 C 0 0 0 0 0 0 -3.1918 4.6566 6.3329 C 0 0 1 0 0 0 -4.1971 4.7202 5.9131 H 0 0 0 0 0 0 -2.2078 4.2300 5.2304 C 0 0 0 0 0 0 -2.8014 3.1983 4.4568 O 0 0 0 0 0 0 -2.0762 2.6599 3.4167 C 0 0 0 0 0 0 -2.6799 1.6086 2.6992 C 0 0 0 0 0 0 -2.0160 0.9960 1.6192 C 0 0 0 0 0 0 -0.7301 1.4308 1.2421 C 0 0 0 0 0 0 -0.1180 2.4840 1.9505 C 0 0 0 0 0 0 -0.7838 3.0957 3.0308 C 0 0 0 0 0 0 -0.0143 0.7762 0.0767 C 0 0 0 0 0 0 -0.3212 1.4771 -1.2509 C 0 0 0 0 0 0 -3.1985 3.6817 7.3627 O 0 0 0 0 0 0 -5.7766 7.3171 6.9480 C 0 0 0 0 0 0 -5.4341 7.1962 5.7742 O 0 0 0 0 0 0 -6.9684 7.8154 7.3266 N 0 0 0 0 0 0 -7.5984 8.0881 6.5915 H 0 0 0 0 0 0 -7.4195 7.9904 8.5968 C 0 0 0 0 0 0 -8.5393 8.4624 8.7823 O 0 0 0 0 0 0 -6.5906 7.6305 9.6271 N 0 0 0 0 0 0 -7.0263 7.7979 11.0141 C 0 0 0 0 0 0 -1.4803 5.4523 14.4321 H 0 0 0 0 0 0 -2.1460 3.8536 14.0997 H 0 0 0 0 0 0 -0.4283 4.0399 14.4406 H 0 0 0 0 0 0 -0.7707 3.7272 11.9943 H 0 0 0 0 0 0 -0.1109 5.3111 12.3231 H 0 0 0 0 0 0 -2.4092 6.3116 12.1375 H 0 0 0 0 0 0 -3.0727 4.7199 11.8057 H 0 0 0 0 0 0 -1.7681 6.0385 7.2285 H 0 0 0 0 0 0 -2.9084 6.8080 6.1747 H 0 0 0 0 0 0 -1.2573 3.9110 5.6615 H 0 0 0 0 0 0 -2.0111 5.0816 4.5767 H 0 0 0 0 0 0 -3.6654 1.2697 2.9834 H 0 0 0 0 0 0 -2.4999 0.1932 1.0822 H 0 0 0 0 0 0 0.8653 2.8288 1.6656 H 0 0 0 0 0 0 -0.2796 3.8992 3.5441 H 0 0 0 0 0 0 -0.3049 -0.2736 0.0193 H 0 0 0 0 0 0 1.0605 0.7850 0.2630 H 0 0 0 0 0 0 0.2003 0.9938 -2.0772 H 0 0 0 0 0 0 -1.3891 1.4524 -1.4699 H 0 0 0 0 0 0 -0.0103 2.5218 -1.2249 H 0 0 0 0 0 0 -2.3081 3.4777 7.6080 H 0 0 0 0 0 0 -7.2740 8.8414 11.2133 H 0 0 0 0 0 0 -7.9153 7.1963 11.2075 H 0 0 0 0 0 0 -6.2616 7.4979 11.7306 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 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 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 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 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03857544 > 11_S_23_13_10_12 > -32.6698 > 8.16599e-05 > 1 > 11_S_23_13_10_12 > 11_S_23_13_10_12 > ZINC03857544-1066 $$$$ ZINC03857544 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.1445 2.8494 10.1628 C 0 0 0 0 0 0 -0.4350 4.3153 10.5048 C 0 0 0 0 0 0 -1.6910 4.8429 9.8016 C 0 0 0 0 0 0 -1.9957 6.5836 10.2113 S 0 0 0 0 0 0 -3.5914 6.9861 9.5790 C 0 0 0 0 0 0 -5.6999 7.6068 9.5754 C 0 0 0 0 0 0 -5.3021 7.4665 8.2946 C 0 0 0 0 0 0 -3.9884 7.0720 8.2887 N 0 0 0 0 0 0 -3.1414 6.7349 7.1260 C 0 0 0 0 0 0 -3.5409 5.3874 6.4825 C 0 0 1 0 0 0 -4.3974 5.5372 5.8235 H 0 0 0 0 0 0 -2.4042 4.7487 5.6742 C 0 0 0 0 0 0 -2.9650 3.6410 4.9859 O 0 0 0 0 0 0 -2.1338 2.8744 4.1988 C 0 0 0 0 0 0 -2.7165 1.7708 3.5445 C 0 0 0 0 0 0 -1.9443 0.9298 2.7209 C 0 0 0 0 0 0 -0.5705 1.1840 2.5414 C 0 0 0 0 0 0 0.0218 2.2869 3.1877 C 0 0 0 0 0 0 -0.7516 3.1278 4.0114 C 0 0 0 0 0 0 0.2624 0.2831 1.6499 C 0 0 0 0 0 0 0.2794 0.7712 0.1975 C 0 0 0 0 0 0 -3.9200 4.4750 7.4983 O 0 0 0 0 0 0 -6.2711 7.7197 7.1875 C 0 0 0 0 0 0 -5.9574 7.6274 6.0059 O 0 0 0 0 0 0 -7.5016 8.0652 7.6073 N 0 0 0 0 0 0 -8.1873 8.2391 6.8886 H 0 0 0 0 0 0 -7.9289 8.2107 8.8850 C 0 0 0 0 0 0 -9.0887 8.5316 9.1083 O 0 0 0 0 0 0 -7.0293 7.9920 9.8928 N 0 0 0 0 0 0 -7.4568 8.1440 11.2876 C 0 0 0 0 0 0 -0.9667 2.1996 10.4646 H 0 0 0 0 0 0 0.0139 2.7147 9.0922 H 0 0 0 0 0 0 0.7541 2.5021 10.6742 H 0 0 0 0 0 0 0.4256 4.9252 10.2259 H 0 0 0 0 0 0 -0.5460 4.4173 11.5852 H 0 0 0 0 0 0 -2.5622 4.2510 10.0850 H 0 0 0 0 0 0 -1.5740 4.7452 8.7239 H 0 0 0 0 0 0 -2.0991 6.7124 7.4447 H 0 0 0 0 0 0 -3.2117 7.5427 6.3957 H 0 0 0 0 0 0 -1.5859 4.4396 6.3269 H 0 0 0 0 0 0 -2.0138 5.4690 4.9531 H 0 0 0 0 0 0 -3.7692 1.5662 3.6724 H 0 0 0 0 0 0 -2.4112 0.0909 2.2248 H 0 0 0 0 0 0 1.0736 2.4930 3.0496 H 0 0 0 0 0 0 -0.2553 3.9612 4.4833 H 0 0 0 0 0 0 -0.1305 -0.7336 1.6956 H 0 0 0 0 0 0 1.2810 0.2329 2.0373 H 0 0 0 0 0 0 0.8816 0.1121 -0.4282 H 0 0 0 0 0 0 -0.7274 0.7984 -0.2202 H 0 0 0 0 0 0 0.6987 1.7750 0.1241 H 0 0 0 0 0 0 -3.9867 3.6250 7.0740 H 0 0 0 0 0 0 -7.8462 9.1493 11.4623 H 0 0 0 0 0 0 -8.2571 7.4384 11.5206 H 0 0 0 0 0 0 -6.6531 7.9775 12.0037 H 0 0 0 0 0 0 -4.6258 7.3174 10.3715 N 0 3 0 0 0 0 -4.5798 7.3319 11.3819 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 8 1 0 0 0 5 55 2 0 0 0 6 29 1 0 0 0 6 7 2 0 0 0 6 55 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 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 10 12 1 0 0 0 10 22 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 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 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03857544 > 10_S_22_12_9_11 > -27.2953 > 5.62376e-05 > 1 > 10_S_22_12_9_11 > 10_S_22_12_9_11 > ZINC03857544-1067 $$$$ ZINC03857545 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.5244 -9.5671 5.3727 C 0 0 0 0 0 0 3.8340 -8.2654 4.6244 C 0 0 0 0 0 0 3.6574 -8.4020 3.1068 C 0 0 0 0 0 0 4.0309 -6.8410 2.2577 S 0 0 0 0 0 0 3.6708 -7.3162 0.5928 C 0 0 0 0 0 0 3.4504 -8.5802 0.2108 N 0 0 0 0 0 0 3.2146 -8.4653 -1.1525 C 0 0 0 0 0 0 3.3127 -7.1765 -1.5486 C 0 0 0 0 0 0 3.6129 -6.4168 -0.4214 N 0 0 0 0 0 0 3.8020 -4.9715 -0.3403 C 0 0 0 0 0 0 2.4668 -4.2044 -0.2553 C 0 0 2 0 0 0 1.9242 -4.3394 -1.1925 H 0 0 0 0 0 0 2.6904 -2.7024 -0.0106 C 0 0 0 0 0 0 1.5001 -2.0003 -0.3352 O 0 0 0 0 0 0 1.4813 -0.6326 -0.1721 C 0 0 0 0 0 0 0.2684 0.0243 -0.4581 C 0 0 0 0 0 0 0.1531 1.4208 -0.3211 C 0 0 0 0 0 0 1.2591 2.1826 0.1046 C 0 0 0 0 0 0 2.4769 1.5359 0.3948 C 0 0 0 0 0 0 2.5904 0.1385 0.2575 C 0 0 0 0 0 0 1.1370 3.6862 0.2573 C 0 0 0 0 0 0 0.6913 4.0845 1.6682 C 0 0 0 0 0 0 1.6825 -4.7424 0.7966 O 0 0 0 0 0 0 3.1063 -6.7635 -2.9346 C 0 0 0 0 0 0 3.1999 -5.5963 -3.3071 O 0 0 0 0 0 0 2.8125 -7.7855 -3.7599 N 0 0 0 0 0 0 2.6569 -7.5554 -4.7265 H 0 0 0 0 0 0 2.6998 -9.0998 -3.4320 C 0 0 0 0 0 0 2.4254 -9.9206 -4.3051 O 0 0 0 0 0 0 2.9042 -9.4544 -2.1241 N 0 0 0 0 0 0 2.7954 -10.8557 -1.7166 C 0 0 0 0 0 0 3.6582 -9.4394 6.4473 H 0 0 0 0 0 0 2.4955 -9.8853 5.2020 H 0 0 0 0 0 0 4.1828 -10.3742 5.0499 H 0 0 0 0 0 0 4.8562 -7.9560 4.8457 H 0 0 0 0 0 0 3.1843 -7.4722 4.9965 H 0 0 0 0 0 0 2.6335 -8.6953 2.8704 H 0 0 0 0 0 0 4.3139 -9.1825 2.7199 H 0 0 0 0 0 0 4.3730 -4.6420 -1.2086 H 0 0 0 0 0 0 4.4288 -4.7400 0.5206 H 0 0 0 0 0 0 3.4892 -2.3479 -0.6644 H 0 0 0 0 0 0 2.9947 -2.5190 1.0213 H 0 0 0 0 0 0 -0.5837 -0.5537 -0.7847 H 0 0 0 0 0 0 -0.7884 1.9022 -0.5425 H 0 0 0 0 0 0 3.3297 2.1104 0.7260 H 0 0 0 0 0 0 3.5413 -0.3153 0.4881 H 0 0 0 0 0 0 2.0957 4.1512 0.0241 H 0 0 0 0 0 0 0.4271 4.0664 -0.4785 H 0 0 0 0 0 0 0.6079 5.1675 1.7602 H 0 0 0 0 0 0 -0.2808 3.6532 1.9090 H 0 0 0 0 0 0 1.4040 3.7393 2.4176 H 0 0 0 0 0 0 2.0416 -4.4688 1.6277 H 0 0 0 0 0 0 1.7880 -11.2284 -1.9058 H 0 0 0 0 0 0 3.4959 -11.4730 -2.2806 H 0 0 0 0 0 0 3.0080 -10.9997 -0.6572 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 5 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 10 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 13 1 0 0 0 11 23 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 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 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 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 29 2 0 0 0 28 30 1 0 0 0 30 31 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC03857545 > 11_R_23_13_10_12 > -32.6699 > 6.67221e-05 > 1 > 11_R_23_13_10_12 > 11_R_23_13_10_12 > ZINC03857545-1068 $$$$ ZINC03857545 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.8261 -5.3104 4.8307 C 0 0 0 0 0 0 3.8366 -6.2161 4.1174 C 0 0 0 0 0 0 3.5193 -6.3879 2.6274 C 0 0 0 0 0 0 4.7432 -7.4477 1.8090 S 0 0 0 0 0 0 4.1244 -7.7907 0.1942 C 0 0 0 0 0 0 3.3783 -8.9592 -1.5114 C 0 0 0 0 0 0 3.5003 -7.6750 -1.9044 C 0 0 0 0 0 0 3.9589 -6.9377 -0.8425 N 0 0 0 0 0 0 4.1876 -5.4797 -0.7742 C 0 0 0 0 0 0 2.8645 -4.6807 -0.7476 C 0 0 2 0 0 0 2.4791 -4.5787 -1.7631 H 0 0 0 0 0 0 3.0213 -3.2817 -0.1381 C 0 0 0 0 0 0 1.7960 -2.6000 -0.3601 O 0 0 0 0 0 0 1.6672 -1.3170 0.1251 C 0 0 0 0 0 0 0.4295 -0.6777 -0.0871 C 0 0 0 0 0 0 0.2053 0.6328 0.3757 C 0 0 0 0 0 0 1.2243 1.3250 1.0589 C 0 0 0 0 0 0 2.4655 0.6953 1.2772 C 0 0 0 0 0 0 2.6889 -0.6159 0.8138 C 0 0 0 0 0 0 0.9843 2.7356 1.5616 C 0 0 0 0 0 0 0.4241 2.7485 2.9878 C 0 0 0 0 0 0 1.9046 -5.3858 0.0201 O 0 0 0 0 0 0 3.1313 -7.2904 -3.2989 C 0 0 0 0 0 0 3.2422 -6.1425 -3.7149 O 0 0 0 0 0 0 2.6824 -8.3143 -4.0470 N 0 0 0 0 0 0 2.4171 -8.0937 -4.9946 H 0 0 0 0 0 0 2.5473 -9.6112 -3.6780 C 0 0 0 0 0 0 2.1203 -10.4326 -4.4784 O 0 0 0 0 0 0 2.9029 -9.9573 -2.4026 N 0 0 0 0 0 0 2.7729 -11.3528 -1.9705 C 0 0 0 0 0 0 3.0775 -5.2044 5.8868 H 0 0 0 0 0 0 2.8110 -4.3108 4.3947 H 0 0 0 0 0 0 1.8160 -5.7172 4.7722 H 0 0 0 0 0 0 3.8534 -7.1911 4.6064 H 0 0 0 0 0 0 4.8373 -5.7972 4.2339 H 0 0 0 0 0 0 3.5094 -5.4138 2.1419 H 0 0 0 0 0 0 2.5270 -6.8215 2.4976 H 0 0 0 0 0 0 4.7974 -5.1805 -1.6283 H 0 0 0 0 0 0 4.7858 -5.2584 0.1099 H 0 0 0 0 0 0 3.8326 -2.7496 -0.6380 H 0 0 0 0 0 0 3.2562 -3.3429 0.9259 H 0 0 0 0 0 0 -0.3592 -1.1968 -0.6114 H 0 0 0 0 0 0 -0.7520 1.1043 0.2051 H 0 0 0 0 0 0 3.2515 1.2183 1.8030 H 0 0 0 0 0 0 3.6557 -1.0557 1.0017 H 0 0 0 0 0 0 1.9191 3.2966 1.5241 H 0 0 0 0 0 0 0.2959 3.2472 0.8874 H 0 0 0 0 0 0 0.2576 3.7695 3.3318 H 0 0 0 0 0 0 -0.5280 2.2198 3.0413 H 0 0 0 0 0 0 1.1119 2.2700 3.6855 H 0 0 0 0 0 0 1.1798 -4.7819 0.1501 H 0 0 0 0 0 0 1.7307 -11.6742 -2.0263 H 0 0 0 0 0 0 3.3532 -12.0115 -2.6202 H 0 0 0 0 0 0 3.1140 -11.5200 -0.9496 H 0 0 0 0 0 0 3.7800 -9.0274 -0.2055 N 0 3 0 0 0 0 3.8189 -9.8438 0.3905 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 5 8 1 0 0 0 5 55 2 0 0 0 6 29 1 0 0 0 6 7 2 0 0 0 6 55 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 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 10 12 1 0 0 0 10 22 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 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 20 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 51 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC03857545 > 10_R_22_12_9_11 > -27.3036 > 4.68666e-05 > 1 > 10_R_22_12_9_11 > 10_R_22_12_9_11 > ZINC03857545-1069 $$$$ ZINC03857691 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -12.1679 6.0753 1.6070 C 0 0 0 0 0 0 -11.7951 4.8464 2.2115 O 0 0 0 0 0 0 -10.4981 4.4030 2.0514 C 0 0 0 0 0 0 -9.5352 5.0645 1.2526 C 0 0 0 0 0 0 -8.2368 4.5411 1.1251 C 0 0 0 0 0 0 -7.8654 3.3655 1.8087 C 0 0 0 0 0 0 -8.8145 2.6947 2.6115 C 0 0 0 0 0 0 -10.1339 3.2100 2.7176 C 0 0 0 0 0 0 -11.0830 2.5533 3.4579 O 0 0 0 0 0 0 -11.8478 1.6411 2.6885 C 0 0 0 0 0 0 -8.4145 1.5356 3.2398 O 0 0 0 0 0 0 -8.7338 1.4247 4.6198 C 0 0 0 0 0 0 -6.5111 2.8028 1.6576 C 0 0 0 0 0 0 -5.2981 3.3743 1.8829 C 0 0 0 0 0 0 -5.1139 4.7139 2.4908 C 0 0 0 0 0 0 -6.0498 5.3731 2.9388 O 0 0 0 0 0 0 -3.8359 5.2576 2.5522 N 0 0 0 0 0 0 -2.8279 4.5369 2.2018 C 0 0 0 0 0 0 -2.8843 3.2066 1.7583 N 0 0 0 0 0 0 -4.0839 2.6025 1.5525 C 0 0 0 0 0 0 -4.1347 1.4558 1.0952 O 0 0 0 0 0 0 -1.6246 2.4716 1.4985 C 0 0 0 0 0 0 -1.1577 2.6290 0.0371 C 0 0 0 0 0 0 0.1102 1.8476 -0.2565 C 0 0 0 0 0 0 0.0913 0.7045 -0.9685 C 0 0 0 0 0 0 1.3296 -0.0988 -1.3251 C 0 0 0 0 0 0 2.6263 0.6998 -1.1106 C 0 0 0 0 0 0 2.5899 1.4649 0.2181 C 0 0 0 0 0 0 1.4087 2.4509 0.2669 C 0 0 0 0 0 0 -1.5742 5.0980 2.2465 O 0 0 0 0 0 0 -13.2045 6.2988 1.8587 H 0 0 0 0 0 0 -11.5553 6.9013 1.9708 H 0 0 0 0 0 0 -12.0974 6.0220 0.5199 H 0 0 0 0 0 0 -9.7689 5.9717 0.7181 H 0 0 0 0 0 0 -7.5180 5.0515 0.5013 H 0 0 0 0 0 0 -12.3977 2.1516 1.8967 H 0 0 0 0 0 0 -11.2127 0.8775 2.2370 H 0 0 0 0 0 0 -12.5719 1.1394 3.3301 H 0 0 0 0 0 0 -8.7644 2.3946 5.1194 H 0 0 0 0 0 0 -9.6906 0.9222 4.7613 H 0 0 0 0 0 0 -7.9732 0.8222 5.1159 H 0 0 0 0 0 0 -6.5305 1.8045 1.2414 H 0 0 0 0 0 0 -1.7569 1.4096 1.7149 H 0 0 0 0 0 0 -0.8394 2.7714 2.1926 H 0 0 0 0 0 0 -0.9839 3.6782 -0.2042 H 0 0 0 0 0 0 -1.9480 2.2877 -0.6337 H 0 0 0 0 0 0 -0.8515 0.3017 -1.3114 H 0 0 0 0 0 0 1.3344 -1.0001 -0.7110 H 0 0 0 0 0 0 1.2612 -0.4237 -2.3637 H 0 0 0 0 0 0 3.4868 0.0304 -1.1424 H 0 0 0 0 0 0 2.7577 1.4092 -1.9291 H 0 0 0 0 0 0 2.5010 0.7514 1.0386 H 0 0 0 0 0 0 3.5277 1.9989 0.3753 H 0 0 0 0 0 0 1.6344 3.3308 -0.3365 H 0 0 0 0 0 0 1.2760 2.8014 1.2901 H 0 0 0 0 0 0 -1.7289 5.9749 2.5624 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 13 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 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 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03857691 > 31.3114 > 8.52005e-05 > 1 > ZINC03857691-1070 $$$$ ZINC03857692 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.2479 0.8144 -1.2424 C 0 0 0 0 0 0 2.2776 0.7212 -0.2107 O 0 0 0 0 0 0 1.1926 1.5730 -0.2533 C 0 0 0 0 0 0 0.9302 2.4565 -1.3272 C 0 0 0 0 0 0 -0.2063 3.2836 -1.3061 C 0 0 0 0 0 0 -1.0879 3.2676 -0.2063 C 0 0 0 0 0 0 -0.8381 2.3919 0.8738 C 0 0 0 0 0 0 0.2944 1.5359 0.8384 C 0 0 0 0 0 0 0.5297 0.6503 1.8587 O 0 0 0 0 0 0 -0.0076 -0.6369 1.6073 C 0 0 0 0 0 0 -1.7393 2.3866 1.9160 O 0 0 0 0 0 0 -1.1853 2.4906 3.2204 C 0 0 0 0 0 0 -2.2956 4.1142 -0.1866 C 0 0 0 0 0 0 -2.4329 5.4595 -0.3378 C 0 0 0 0 0 0 -3.7970 6.0319 -0.3594 C 0 0 0 0 0 0 -4.7986 5.3240 -0.2513 O 0 0 0 0 0 0 -3.9624 7.4024 -0.5127 N 0 0 0 0 0 0 -2.9228 8.1509 -0.6375 C 0 0 0 0 0 0 -1.5891 7.7134 -0.6362 N 0 0 0 0 0 0 -1.2939 6.4004 -0.4395 C 0 0 0 0 0 0 -0.1151 6.0484 -0.3523 O 0 0 0 0 0 0 -0.4991 8.7011 -0.8218 C 0 0 0 0 0 0 -0.0212 9.2887 0.5219 C 0 0 0 0 0 0 1.0828 10.3167 0.3502 C 0 0 0 0 0 0 0.8565 11.6356 0.5041 C 0 0 0 0 0 0 1.9282 12.7048 0.3840 C 0 0 0 0 0 0 3.3483 12.1167 0.4318 C 0 0 0 0 0 0 3.4529 10.8553 -0.4343 C 0 0 0 0 0 0 2.4698 9.7678 0.0355 C 0 0 0 0 0 0 -3.1072 9.5065 -0.7682 O 0 0 0 0 0 0 3.6768 1.8159 -1.2981 H 0 0 0 0 0 0 4.0610 0.1193 -1.0339 H 0 0 0 0 0 0 2.8256 0.5458 -2.2115 H 0 0 0 0 0 0 1.5817 2.5164 -2.1845 H 0 0 0 0 0 0 -0.3935 3.9477 -2.1367 H 0 0 0 0 0 0 0.4424 -1.0916 0.7237 H 0 0 0 0 0 0 0.1917 -1.2883 2.4579 H 0 0 0 0 0 0 -1.0883 -0.5908 1.4649 H 0 0 0 0 0 0 -1.8938 3.0032 3.8707 H 0 0 0 0 0 0 -1.0038 1.5050 3.6486 H 0 0 0 0 0 0 -0.2541 3.0600 3.2330 H 0 0 0 0 0 0 -3.1926 3.5190 -0.0904 H 0 0 0 0 0 0 0.3399 8.2347 -1.3400 H 0 0 0 0 0 0 -0.7904 9.5053 -1.4985 H 0 0 0 0 0 0 -0.8623 9.7526 1.0386 H 0 0 0 0 0 0 0.3415 8.4964 1.1788 H 0 0 0 0 0 0 -0.1427 11.9874 0.7176 H 0 0 0 0 0 0 1.8017 13.4331 1.1857 H 0 0 0 0 0 0 1.7705 13.2363 -0.5551 H 0 0 0 0 0 0 3.6051 11.8654 1.4621 H 0 0 0 0 0 0 4.0737 12.8637 0.1073 H 0 0 0 0 0 0 4.4718 10.4668 -0.4191 H 0 0 0 0 0 0 3.2382 11.1148 -1.4719 H 0 0 0 0 0 0 2.8504 9.2873 0.9376 H 0 0 0 0 0 0 2.4054 8.9897 -0.7247 H 0 0 0 0 0 0 -4.0458 9.6114 -0.7384 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 13 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 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 2 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 2 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 29 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03857692 > 32.2958 > 8.68526e-05 > 1 > ZINC03857692-1071 $$$$ ZINC03857696 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.3634 -6.2590 -2.8161 C 0 0 0 0 0 0 0.8168 -5.8957 -2.1153 O 0 0 0 0 0 0 0.7233 -4.9152 -1.1520 C 0 0 0 0 0 0 1.9029 -4.5946 -0.4516 C 0 0 0 0 0 0 1.9022 -3.6043 0.5490 C 0 0 0 0 0 0 0.7133 -2.9165 0.8637 C 0 0 0 0 0 0 -0.4717 -3.2288 0.1680 C 0 0 0 0 0 0 -0.4700 -4.2207 -0.8320 C 0 0 0 0 0 0 0.7111 -1.8279 1.9286 C 0 0 0 0 0 0 0.8802 -0.4698 1.3570 N 0 0 0 0 0 0 2.1540 -0.0636 1.0587 C 0 0 0 0 0 0 3.1271 -0.7355 1.4148 O 0 0 0 0 0 0 2.2716 1.2097 0.3296 C 0 0 0 0 0 0 3.4574 1.7278 -0.0934 C 0 0 0 0 0 0 4.8139 1.1517 -0.0442 C 0 0 0 0 0 0 5.0973 -0.0799 -0.6688 C 0 0 0 0 0 0 6.3967 -0.6139 -0.6421 C 0 0 0 0 0 0 7.4417 0.0790 0.0136 C 0 0 0 0 0 0 7.1612 1.3211 0.6304 C 0 0 0 0 0 0 5.8537 1.8773 0.5787 C 0 0 0 0 0 0 5.5206 3.0889 1.1484 O 0 0 0 0 0 0 6.4350 4.1618 0.9696 C 0 0 0 0 0 0 8.1729 1.9716 1.2894 O 0 0 0 0 0 0 8.3591 1.5046 2.6154 C 0 0 0 0 0 0 8.7376 -0.3894 0.0924 O 0 0 0 0 0 0 9.0398 -1.6443 -0.4984 C 0 0 0 0 0 0 0.9895 1.9129 0.0996 C 0 0 0 0 0 0 -0.1512 1.4916 0.4346 N 0 0 0 0 0 0 -0.2542 0.2454 1.0572 C 0 0 0 0 0 0 -1.3718 -0.1887 1.3337 O 0 0 0 0 0 0 1.1064 3.1237 -0.5457 O 0 0 0 0 0 0 -0.7670 -5.4170 -3.3800 H 0 0 0 0 0 0 -0.1298 -7.0504 -3.5280 H 0 0 0 0 0 0 -1.1280 -6.6408 -2.1381 H 0 0 0 0 0 0 2.8190 -5.1161 -0.6865 H 0 0 0 0 0 0 2.8204 -3.3709 1.0697 H 0 0 0 0 0 0 -1.3896 -2.7067 0.3994 H 0 0 0 0 0 0 -1.3993 -4.4286 -1.3390 H 0 0 0 0 0 0 1.4912 -2.0448 2.6609 H 0 0 0 0 0 0 -0.2039 -1.9199 2.5164 H 0 0 0 0 0 0 3.4531 2.6792 -0.6034 H 0 0 0 0 0 0 4.3111 -0.6303 -1.1645 H 0 0 0 0 0 0 6.5614 -1.5640 -1.1257 H 0 0 0 0 0 0 5.8871 5.1038 0.9765 H 0 0 0 0 0 0 7.1572 4.2007 1.7850 H 0 0 0 0 0 0 6.9701 4.0991 0.0205 H 0 0 0 0 0 0 9.1473 2.0818 3.0983 H 0 0 0 0 0 0 7.4481 1.6213 3.2044 H 0 0 0 0 0 0 8.6538 0.4546 2.6339 H 0 0 0 0 0 0 10.0940 -1.8707 -0.3400 H 0 0 0 0 0 0 8.4587 -2.4488 -0.0455 H 0 0 0 0 0 0 8.8642 -1.6308 -1.5749 H 0 0 0 0 0 0 0.2181 3.4423 -0.6096 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 29 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 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 25 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 M END > ZINC03857696 > 8.75872 > 0.00010995 > 1 > ZINC03857696-1072 $$$$ ZINC03857725 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 4.9037 8.7410 0.4474 C 0 0 0 0 0 0 3.5540 8.0147 0.4435 C 0 0 0 0 0 0 3.7099 6.4892 0.3485 C 0 0 0 0 0 0 2.3566 5.7533 0.3458 C 0 0 0 0 0 0 2.4900 4.2333 0.2182 C 0 0 0 0 0 0 3.5752 3.6730 0.3673 O 0 0 0 0 0 0 1.3722 3.5522 -0.0617 N 0 0 0 0 0 0 1.4082 2.1714 -0.2146 N 0 0 0 0 0 0 0.2782 1.3795 -0.0518 C 0 0 0 0 0 0 0.2035 0.0217 -0.0231 C 0 0 0 0 0 0 -1.0778 -0.6978 0.1467 C 0 0 0 0 0 0 -1.2175 -1.9510 0.1843 N 0 0 0 0 0 0 -0.0842 -2.7609 0.0575 C 0 0 0 0 0 0 -0.2205 -3.9829 0.0936 O 0 0 0 0 0 0 1.1551 -2.1880 -0.1048 N 0 0 0 0 0 0 1.3879 -0.8399 -0.1543 C 0 0 0 0 0 0 2.5300 -0.3851 -0.2995 O 0 0 0 0 0 0 2.2840 -3.0621 -0.2305 C 0 0 0 0 0 0 2.6941 -3.5214 -1.5110 C 0 0 0 0 0 0 3.8074 -4.3786 -1.6249 C 0 0 0 0 0 0 4.5187 -4.7826 -0.4797 C 0 0 0 0 0 0 4.1133 -4.3309 0.7900 C 0 0 0 0 0 0 3.0024 -3.4735 0.9241 C 0 0 0 0 0 0 2.5987 -3.0068 2.3125 C 0 0 0 0 0 0 5.7121 -5.7056 -0.6125 C 0 0 0 0 0 0 1.9544 -3.1073 -2.7718 C 0 0 0 0 0 0 -2.1785 0.1209 0.2685 O 0 0 0 0 0 0 4.7658 9.8204 0.5160 H 0 0 0 0 0 0 5.5167 8.4307 1.2944 H 0 0 0 0 0 0 5.4655 8.5358 -0.4644 H 0 0 0 0 0 0 2.9549 8.3767 -0.3930 H 0 0 0 0 0 0 3.0059 8.2724 1.3508 H 0 0 0 0 0 0 4.3151 6.1332 1.1843 H 0 0 0 0 0 0 4.2640 6.2339 -0.5565 H 0 0 0 0 0 0 1.7447 6.1193 -0.4791 H 0 0 0 0 0 0 1.8156 5.9713 1.2669 H 0 0 0 0 0 0 0.4803 4.0006 -0.2069 H 0 0 0 0 0 0 2.3418 1.7512 -0.2083 H 0 0 0 0 0 0 -0.6189 1.9739 0.0432 H 0 0 0 0 0 0 4.1198 -4.7302 -2.5973 H 0 0 0 0 0 0 4.6601 -4.6456 1.6668 H 0 0 0 0 0 0 1.5771 -3.3145 2.5358 H 0 0 0 0 0 0 3.2485 -3.4286 3.0792 H 0 0 0 0 0 0 2.6625 -1.9209 2.3821 H 0 0 0 0 0 0 5.3909 -6.7454 -0.5493 H 0 0 0 0 0 0 6.2144 -5.5575 -1.5688 H 0 0 0 0 0 0 6.4377 -5.5201 0.1798 H 0 0 0 0 0 0 1.9819 -2.0242 -2.8907 H 0 0 0 0 0 0 2.4024 -3.5515 -3.6606 H 0 0 0 0 0 0 0.9143 -3.4302 -2.7262 H 0 0 0 0 0 0 -2.9028 -0.4790 0.3712 H 0 0 0 0 0 0 1 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 2 0 0 0 5 7 1 0 0 0 7 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 39 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 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 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 26 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 22 41 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 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03857725 > 17.733 > 9.53217e-05 > 1 > ZINC03857725-1073 $$$$ ZINC03857734 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.6331 -1.5386 -7.3363 C 0 0 0 0 0 0 2.0609 -0.2415 -6.9483 O 0 0 0 0 0 0 2.1165 0.0473 -5.6023 C 0 0 0 0 0 0 2.5652 1.3337 -5.2435 C 0 0 0 0 0 0 2.6524 1.7176 -3.8917 C 0 0 0 0 0 0 2.2895 0.8134 -2.8737 C 0 0 0 0 0 0 1.8394 -0.4759 -3.2228 C 0 0 0 0 0 0 1.7524 -0.8587 -4.5753 C 0 0 0 0 0 0 2.3644 1.2334 -1.4116 C 0 0 0 0 0 0 1.1492 1.9518 -0.9549 N 0 0 0 0 0 0 0.0755 1.1966 -0.5625 C 0 0 0 0 0 0 0.1614 -0.0331 -0.5019 O 0 0 0 0 0 0 -1.1511 1.9395 -0.2267 C 0 0 0 0 0 0 -2.3126 1.3456 0.1681 C 0 0 0 0 0 0 -2.6123 -0.0675 0.4619 C 0 0 0 0 0 0 -3.6973 -0.6830 -0.1926 C 0 0 0 0 0 0 -4.0452 -2.0272 0.0850 C 0 0 0 0 0 0 -3.2919 -2.7455 1.0398 C 0 0 0 0 0 0 -2.1999 -2.1456 1.7074 C 0 0 0 0 0 0 -1.8811 -0.7965 1.4228 C 0 0 0 0 0 0 -1.5059 -2.9153 2.6180 O 0 0 0 0 0 0 -0.2322 -2.4554 3.0441 C 0 0 0 0 0 0 -3.6174 -4.0517 1.2993 O 0 0 0 0 0 0 -4.4200 -4.2074 2.4565 C 0 0 0 0 0 0 -5.0963 -2.6885 -0.5171 O 0 0 0 0 0 0 -5.7994 -2.0315 -1.5601 C 0 0 0 0 0 0 -1.0488 3.4079 -0.3907 C 0 0 0 0 0 0 -0.0241 4.0373 -0.7689 N 0 0 0 0 0 0 1.1338 3.3205 -1.0782 C 0 0 0 0 0 0 2.1304 3.9375 -1.4510 O 0 0 0 0 0 0 -2.1968 4.1017 -0.0799 O 0 0 0 0 0 0 2.2932 -2.3112 -6.9399 H 0 0 0 0 0 0 0.6103 -1.7344 -7.0117 H 0 0 0 0 0 0 1.6537 -1.6139 -8.4234 H 0 0 0 0 0 0 2.8462 2.0334 -6.0167 H 0 0 0 0 0 0 2.9993 2.7103 -3.6415 H 0 0 0 0 0 0 1.5516 -1.1775 -2.4523 H 0 0 0 0 0 0 1.4006 -1.8543 -4.7966 H 0 0 0 0 0 0 3.2700 1.8253 -1.2671 H 0 0 0 0 0 0 2.5526 0.3501 -0.7984 H 0 0 0 0 0 0 -3.1642 1.9766 0.3744 H 0 0 0 0 0 0 -4.2545 -0.1026 -0.9112 H 0 0 0 0 0 0 -1.0659 -0.3040 1.9284 H 0 0 0 0 0 0 0.4142 -2.2209 2.1967 H 0 0 0 0 0 0 -0.3215 -1.5776 3.6850 H 0 0 0 0 0 0 0.2562 -3.2379 3.6245 H 0 0 0 0 0 0 -3.8992 -3.8720 3.3541 H 0 0 0 0 0 0 -5.3533 -3.6499 2.3648 H 0 0 0 0 0 0 -4.6695 -5.2601 2.5878 H 0 0 0 0 0 0 -5.1331 -1.7544 -2.3782 H 0 0 0 0 0 0 -6.5537 -2.7064 -1.9644 H 0 0 0 0 0 0 -6.3150 -1.1428 -1.1943 H 0 0 0 0 0 0 -1.9738 5.0073 -0.2403 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 29 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 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 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 M END > ZINC03857734 > 9.54617 > 0.000123551 > 1 > ZINC03857734-1074 $$$$ ZINC03857859 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.2301 1.5848 -4.8658 C 0 0 0 0 0 0 -0.5626 1.9317 -3.6007 C 0 0 0 0 0 0 0.1023 1.3943 -2.3255 C 0 0 0 0 0 0 -0.6908 1.7440 -1.0588 C 0 0 0 0 0 0 -0.0238 1.2114 0.2182 C 0 0 0 0 0 0 -0.7760 1.5848 1.4100 N 0 0 0 0 0 0 -1.8406 0.9104 2.0028 C 0 0 0 0 0 0 -2.5050 -0.3324 1.6118 C 0 0 0 0 0 0 -2.1821 -0.9903 0.6258 O 0 0 0 0 0 0 -3.5089 -0.6860 2.4359 N 0 0 0 0 0 0 -3.9983 -1.5352 2.2114 H 0 0 0 0 0 0 -3.9396 -0.0212 3.5399 C 0 0 0 0 0 0 -4.8767 -0.4765 4.1930 O 0 0 0 0 0 0 -3.3012 1.1424 3.8782 N 0 0 0 0 0 0 -2.2226 1.6251 3.0893 C 0 0 0 0 0 0 -1.4441 2.7687 3.2294 N 0 0 0 0 0 0 -0.6139 2.6789 2.1914 C 0 0 0 0 0 0 0.3487 3.6235 1.8913 N 0 0 0 0 0 0 0.7152 4.8619 2.5417 C 0 0 0 0 0 0 1.7960 5.5943 1.7758 C 0 0 0 0 0 0 3.0927 5.7164 2.3121 C 0 0 0 0 0 0 4.1007 6.3832 1.5877 C 0 0 0 0 0 0 3.8222 6.9355 0.3123 C 0 0 0 0 0 0 2.5220 6.8050 -0.2150 C 0 0 0 0 0 0 1.5135 6.1395 0.5078 C 0 0 0 0 0 0 4.7452 7.6007 -0.4644 O 0 0 0 0 0 0 6.0581 7.7668 0.0504 C 0 0 0 0 0 0 -3.7281 1.8991 5.0559 C 0 0 0 0 0 0 -0.2650 1.9770 -5.7547 H 0 0 0 0 0 0 1.2344 2.0083 -4.8325 H 0 0 0 0 0 0 0.3250 0.5055 -4.9893 H 0 0 0 0 0 0 -1.5718 1.5262 -3.6873 H 0 0 0 0 0 0 -0.6713 3.0150 -3.5313 H 0 0 0 0 0 0 1.1132 1.7967 -2.2464 H 0 0 0 0 0 0 0.2059 0.3105 -2.3996 H 0 0 0 0 0 0 -1.6988 1.3335 -1.1376 H 0 0 0 0 0 0 -0.8044 2.8268 -0.9872 H 0 0 0 0 0 0 0.0696 0.1261 0.1799 H 0 0 0 0 0 0 0.9949 1.5898 0.3051 H 0 0 0 0 0 0 0.8986 3.4390 1.0669 H 0 0 0 0 0 0 -0.1672 5.4981 2.6250 H 0 0 0 0 0 0 1.0461 4.6476 3.5588 H 0 0 0 0 0 0 3.3210 5.2967 3.2813 H 0 0 0 0 0 0 5.0808 6.4562 2.0331 H 0 0 0 0 0 0 2.2988 7.2232 -1.1857 H 0 0 0 0 0 0 0.5216 6.0505 0.0880 H 0 0 0 0 0 0 6.6605 8.3174 -0.6720 H 0 0 0 0 0 0 6.0528 8.3390 0.9791 H 0 0 0 0 0 0 6.5443 6.8052 0.2199 H 0 0 0 0 0 0 -3.6496 1.2841 5.9532 H 0 0 0 0 0 0 -3.1272 2.7944 5.2161 H 0 0 0 0 0 0 -4.7673 2.2128 4.9499 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 17 1 0 0 0 6 7 1 0 0 0 7 15 2 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 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 16 17 2 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 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 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03857859 > -44.4122 > 0.000108774 > 1 > ZINC03857859-1075 $$$$ ZINC03857859 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1599 1.4872 -4.9374 C 0 0 0 0 0 0 -0.6026 1.8763 -3.6660 C 0 0 0 0 0 0 0.0512 1.3139 -2.3957 C 0 0 0 0 0 0 -0.7097 1.7041 -1.1218 C 0 0 0 0 0 0 -0.0485 1.1432 0.1453 C 0 0 0 0 0 0 -0.7772 1.5427 1.3626 N 0 0 0 0 0 0 -1.8324 0.9128 1.9726 C 0 0 0 0 0 0 -2.5826 -0.3329 1.6313 C 0 0 0 0 0 0 -2.3117 -1.0196 0.6536 O 0 0 0 0 0 0 -3.5760 -0.6239 2.4904 N 0 0 0 0 0 0 -4.1052 -1.4596 2.2933 H 0 0 0 0 0 0 -3.9522 0.0747 3.5887 C 0 0 0 0 0 0 -4.8841 -0.3215 4.2757 O 0 0 0 0 0 0 -3.2626 1.2174 3.8911 N 0 0 0 0 0 0 -2.1885 1.6307 3.0588 C 0 0 0 0 0 0 -0.5071 2.6521 2.0820 C 0 0 0 0 0 0 0.4394 3.5420 1.7893 N 0 0 0 0 0 0 0.7798 4.7522 2.5154 C 0 0 0 0 0 0 1.8401 5.5440 1.7857 C 0 0 0 0 0 0 3.1179 5.7214 2.3529 C 0 0 0 0 0 0 4.1071 6.4478 1.6606 C 0 0 0 0 0 0 3.8293 7.0052 0.3877 C 0 0 0 0 0 0 2.5493 6.8199 -0.1702 C 0 0 0 0 0 0 1.5589 6.0952 0.5194 C 0 0 0 0 0 0 4.7335 7.7264 -0.3594 O 0 0 0 0 0 0 6.0263 7.9527 0.1836 C 0 0 0 0 0 0 -3.6454 1.9992 5.0717 C 0 0 0 0 0 0 -0.3253 1.8979 -5.8236 H 0 0 0 0 0 0 1.1833 1.8636 -4.9183 H 0 0 0 0 0 0 0.2038 0.4042 -5.0586 H 0 0 0 0 0 0 -1.6300 1.5176 -3.7430 H 0 0 0 0 0 0 -0.6594 2.9639 -3.6035 H 0 0 0 0 0 0 1.0808 1.6698 -2.3323 H 0 0 0 0 0 0 0.1060 0.2264 -2.4693 H 0 0 0 0 0 0 -1.7357 1.3399 -1.1934 H 0 0 0 0 0 0 -0.7690 2.7917 -1.0589 H 0 0 0 0 0 0 -0.0069 0.0537 0.1062 H 0 0 0 0 0 0 0.9873 1.4777 0.2234 H 0 0 0 0 0 0 1.0233 3.4092 0.9700 H 0 0 0 0 0 0 -0.1029 5.3834 2.6317 H 0 0 0 0 0 0 1.1346 4.4987 3.5159 H 0 0 0 0 0 0 3.3534 5.3022 3.3203 H 0 0 0 0 0 0 5.0741 6.5637 2.1261 H 0 0 0 0 0 0 2.3300 7.2434 -1.1400 H 0 0 0 0 0 0 0.5848 5.9695 0.0697 H 0 0 0 0 0 0 6.6133 8.5437 -0.5195 H 0 0 0 0 0 0 5.9741 8.5109 1.1193 H 0 0 0 0 0 0 6.5587 7.0153 0.3501 H 0 0 0 0 0 0 -3.5745 1.3890 5.9746 H 0 0 0 0 0 0 -3.0236 2.8805 5.2238 H 0 0 0 0 0 0 -4.6802 2.3379 4.9869 H 0 0 0 0 0 0 -1.3568 2.7176 3.1245 N 0 3 0 0 0 0 -1.3686 3.4534 3.8173 H 0 0 0 0 0 0 1 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 5 37 1 0 0 0 5 38 1 0 0 0 6 16 1 0 0 0 6 7 1 0 0 0 7 15 2 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 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 52 1 0 0 0 16 17 1 0 0 0 16 52 2 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 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 25 26 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC03857859 > -19.523 > 9.76518e-05 > 1 > ZINC03857859-1076 $$$$ ZINC03857871 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.4241 5.5240 -6.9660 C 0 0 0 0 0 0 -0.5014 4.1103 -6.3870 C 0 0 0 0 0 0 -0.1316 4.1680 -5.0172 O 0 0 0 0 0 0 -0.1290 2.9972 -4.2909 C 0 0 0 0 0 0 0.2452 3.0912 -2.9359 C 0 0 0 0 0 0 0.2766 1.9495 -2.1133 C 0 0 0 0 0 0 -0.0686 0.6869 -2.6427 C 0 0 0 0 0 0 -0.4440 0.5824 -4.0001 C 0 0 0 0 0 0 -0.4747 1.7281 -4.8185 C 0 0 0 0 0 0 -0.0414 -0.4745 -1.8105 N 0 0 0 0 0 0 -1.2225 -0.8847 -1.2521 C 0 0 0 0 0 0 -2.2758 -0.2934 -1.5085 O 0 0 0 0 0 0 -1.1424 -2.0598 -0.3686 C 0 0 0 0 0 0 -2.2182 -2.5974 0.2699 C 0 0 0 0 0 0 -3.6150 -2.1300 0.3396 C 0 0 0 0 0 0 -3.9293 -0.8552 0.8526 C 0 0 0 0 0 0 -5.2654 -0.4273 0.9385 C 0 0 0 0 0 0 -6.3188 -1.2832 0.5381 C 0 0 0 0 0 0 -6.0065 -2.5748 0.0525 C 0 0 0 0 0 0 -4.6548 -2.9959 -0.0658 C 0 0 0 0 0 0 -4.2961 -4.2417 -0.5346 O 0 0 0 0 0 0 -4.9310 -4.6750 -1.7301 C 0 0 0 0 0 0 -7.0309 -3.4180 -0.2951 O 0 0 0 0 0 0 -7.5865 -4.1048 0.8137 C 0 0 0 0 0 0 -7.6528 -0.9361 0.6058 O 0 0 0 0 0 0 -7.9856 0.3935 0.9750 C 0 0 0 0 0 0 0.2082 -2.6568 -0.2512 C 0 0 0 0 0 0 1.2526 -2.2339 -0.8185 N 0 0 0 0 0 0 1.1677 -1.1014 -1.6322 C 0 0 0 0 0 0 2.1858 -0.6814 -2.1805 O 0 0 0 0 0 0 0.2788 -3.7611 0.5681 O 0 0 0 0 0 0 -1.0980 6.1985 -6.4374 H 0 0 0 0 0 0 0.5861 5.9249 -6.8804 H 0 0 0 0 0 0 -0.7004 5.5305 -8.0203 H 0 0 0 0 0 0 0.1732 3.4517 -6.9363 H 0 0 0 0 0 0 -1.5174 3.7263 -6.4915 H 0 0 0 0 0 0 0.5120 4.0536 -2.5252 H 0 0 0 0 0 0 0.5694 2.0485 -1.0787 H 0 0 0 0 0 0 -0.7139 -0.3760 -4.4183 H 0 0 0 0 0 0 -0.7689 1.6050 -5.8489 H 0 0 0 0 0 0 -2.0713 -3.4791 0.8753 H 0 0 0 0 0 0 -3.1405 -0.1889 1.1685 H 0 0 0 0 0 0 -5.4543 0.5631 1.3217 H 0 0 0 0 0 0 -4.2546 -5.3309 -2.2775 H 0 0 0 0 0 0 -5.8318 -5.2476 -1.5095 H 0 0 0 0 0 0 -5.1897 -3.8441 -2.3890 H 0 0 0 0 0 0 -8.3672 -4.7824 0.4688 H 0 0 0 0 0 0 -6.8289 -4.6988 1.3270 H 0 0 0 0 0 0 -8.0343 -3.4154 1.5304 H 0 0 0 0 0 0 -7.5336 1.1210 0.2992 H 0 0 0 0 0 0 -9.0666 0.5211 0.9203 H 0 0 0 0 0 0 -7.6801 0.6107 1.9992 H 0 0 0 0 0 0 1.1861 -4.0251 0.5276 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 29 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 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 25 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 29 30 2 0 0 0 31 53 1 0 0 0 M END > ZINC03857871 > 30.8627 > 7.65897e-05 > 1 > ZINC03857871-1077 $$$$ ZINC03857915 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.3166 0.8548 -15.0330 C 0 0 0 0 0 0 -2.9040 0.4639 -13.7313 O 0 0 0 0 0 0 -3.8780 0.2005 -12.7930 C 0 0 0 0 0 0 -5.2674 0.2941 -13.0393 C 0 0 0 0 0 0 -6.1913 0.0102 -12.0177 C 0 0 0 0 0 0 -5.7450 -0.3765 -10.7322 C 0 0 0 0 0 0 -4.3584 -0.4778 -10.4741 C 0 0 0 0 0 0 -3.4397 -0.1830 -11.5113 C 0 0 0 0 0 0 -3.9648 -0.8545 -9.2039 O 0 0 0 0 0 0 -2.6524 -1.3865 -9.0579 C 0 0 0 0 0 0 -6.6134 -0.6751 -9.6481 N 0 0 0 0 0 0 -7.9525 -0.7473 -9.5855 C 0 0 0 0 0 0 -8.7170 -0.5655 -10.5293 O 0 0 0 0 0 0 -8.5280 -1.1018 -8.2148 C 0 0 0 0 0 0 -8.6726 0.1389 -7.3027 C 0 0 0 0 0 0 -7.5894 0.2220 -6.2228 C 0 0 0 0 0 0 -7.9320 0.3197 -5.0438 O 0 0 0 0 0 0 -6.3138 0.1819 -6.7665 N 0 0 0 0 0 0 -5.2716 0.3380 -6.0158 C 0 0 0 0 0 0 -4.0051 0.2856 -6.5646 N 0 0 0 0 0 0 -3.8859 0.1097 -7.5584 H 0 0 0 0 0 0 -2.9423 0.4381 -5.7853 N 0 0 0 0 0 0 -3.2848 0.6326 -4.5639 C 0 0 0 0 0 0 -5.0291 0.6414 -4.2431 S 0 0 0 0 0 0 -2.3304 0.8465 -3.4142 C 0 0 0 0 0 0 -1.4268 -0.3872 -3.2001 C 0 0 0 0 0 0 -0.4472 -0.1693 -2.0344 C 0 0 0 0 0 0 0.3957 1.0987 -2.2451 C 0 0 0 0 0 0 -0.4970 2.3319 -2.4578 C 0 0 0 0 0 0 -1.4767 2.1161 -3.6237 C 0 0 0 0 0 0 -3.8870 1.7843 -15.0082 H 0 0 0 0 0 0 -2.4367 1.0253 -15.6533 H 0 0 0 0 0 0 -3.9122 0.0771 -15.5130 H 0 0 0 0 0 0 -5.6556 0.5850 -14.0031 H 0 0 0 0 0 0 -7.2407 0.1017 -12.2498 H 0 0 0 0 0 0 -2.3749 -0.2368 -11.3477 H 0 0 0 0 0 0 -2.4465 -2.1641 -9.7952 H 0 0 0 0 0 0 -1.8965 -0.6043 -9.1379 H 0 0 0 0 0 0 -2.5523 -1.8378 -8.0705 H 0 0 0 0 0 0 -6.1439 -0.8173 -8.7638 H 0 0 0 0 0 0 -7.9310 -1.8879 -7.7497 H 0 0 0 0 0 0 -9.5130 -1.5407 -8.3765 H 0 0 0 0 0 0 -9.6445 0.1046 -6.8091 H 0 0 0 0 0 0 -8.6684 1.0655 -7.8798 H 0 0 0 0 0 0 -2.9180 0.9887 -2.5061 H 0 0 0 0 0 0 -0.8614 -0.5992 -4.1093 H 0 0 0 0 0 0 -2.0364 -1.2709 -3.0051 H 0 0 0 0 0 0 -1.0021 -0.0893 -1.0986 H 0 0 0 0 0 0 0.2061 -1.0367 -1.9309 H 0 0 0 0 0 0 1.0512 1.2570 -1.3877 H 0 0 0 0 0 0 1.0479 0.9655 -3.1096 H 0 0 0 0 0 0 0.1214 3.2096 -2.6498 H 0 0 0 0 0 0 -1.0545 2.5429 -1.5441 H 0 0 0 0 0 0 -0.9140 2.0393 -4.5559 H 0 0 0 0 0 0 -2.1214 2.9904 -3.7264 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 9 1 0 0 0 8 36 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 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 15 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 2 0 0 0 19 24 1 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 23 24 1 0 0 0 23 25 1 0 0 0 25 30 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 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03857915 > -6.43129 > 8.22444e-05 > 1 > ZINC03857915-1078 $$$$ ZINC03857936 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 4.6374 6.1173 1.5733 C 0 0 0 0 0 0 4.5812 4.9160 0.8118 O 0 0 0 0 0 0 3.5761 4.0184 1.1170 C 0 0 0 0 0 0 2.9154 3.9989 2.3706 C 0 0 0 0 0 0 1.9000 3.0602 2.6301 C 0 0 0 0 0 0 1.5357 2.1286 1.6428 C 0 0 0 0 0 0 2.1874 2.1332 0.3963 C 0 0 0 0 0 0 3.2093 3.0756 0.1263 C 0 0 0 0 0 0 3.9188 3.1441 -1.1028 N 0 0 0 0 0 0 3.7685 2.4589 -2.2475 C 0 0 0 0 0 0 2.9190 1.5956 -2.4514 O 0 0 0 0 0 0 4.7442 2.8256 -3.3653 C 0 0 0 0 0 0 6.0890 2.0721 -3.2383 C 0 0 0 0 0 0 7.2228 2.9501 -2.6998 C 0 0 0 0 0 0 8.2644 3.0414 -3.3508 O 0 0 0 0 0 0 6.8910 3.5358 -1.4870 N 0 0 0 0 0 0 7.7610 4.2335 -0.8311 C 0 0 0 0 0 0 7.4171 4.8215 0.3705 N 0 0 0 0 0 0 6.4744 4.7201 0.7366 H 0 0 0 0 0 0 8.3131 5.5427 1.0318 N 0 0 0 0 0 0 9.4359 5.5726 0.4110 C 0 0 0 0 0 0 9.4964 4.6786 -1.1196 S 0 0 0 0 0 0 10.6731 6.2984 0.8812 C 0 0 0 0 0 0 11.1680 5.7430 2.2344 C 0 0 0 0 0 0 12.4237 6.4866 2.7203 C 0 0 0 0 0 0 12.1758 8.0013 2.8059 C 0 0 0 0 0 0 11.6841 8.5619 1.4617 C 0 0 0 0 0 0 10.4277 7.8201 0.9747 C 0 0 0 0 0 0 5.3192 6.8190 1.0923 H 0 0 0 0 0 0 3.6616 6.6014 1.6381 H 0 0 0 0 0 0 5.0157 5.9316 2.5792 H 0 0 0 0 0 0 3.1755 4.6918 3.1557 H 0 0 0 0 0 0 1.4018 3.0523 3.5889 H 0 0 0 0 0 0 0.7577 1.4049 1.8392 H 0 0 0 0 0 0 1.8849 1.3985 -0.3336 H 0 0 0 0 0 0 4.6964 3.7903 -1.0999 H 0 0 0 0 0 0 4.2741 2.5563 -4.3117 H 0 0 0 0 0 0 4.8800 3.9075 -3.4044 H 0 0 0 0 0 0 5.9962 1.1872 -2.6060 H 0 0 0 0 0 0 6.3818 1.7015 -4.2213 H 0 0 0 0 0 0 11.4634 6.1346 0.1471 H 0 0 0 0 0 0 10.3826 5.8352 2.9867 H 0 0 0 0 0 0 11.3849 4.6772 2.1471 H 0 0 0 0 0 0 13.2536 6.2888 2.0404 H 0 0 0 0 0 0 12.7279 6.1042 3.6954 H 0 0 0 0 0 0 13.0906 8.5117 3.1099 H 0 0 0 0 0 0 11.4367 8.2080 3.5813 H 0 0 0 0 0 0 12.4752 8.4726 0.7159 H 0 0 0 0 0 0 11.4724 9.6274 1.5587 H 0 0 0 0 0 0 10.1247 8.2129 0.0029 H 0 0 0 0 0 0 9.6023 8.0245 1.6590 H 0 0 0 0 0 0 1 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 13 39 1 0 0 0 13 40 1 0 0 0 14 15 2 0 0 0 14 16 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 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 1 0 0 0 23 24 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 27 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03857936 > -6.51697 > 5.56602e-05 > 1 > ZINC03857936-1079 $$$$ ZINC03858023 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.4069 -2.0993 -1.5078 C 0 0 0 0 0 0 2.9038 -1.4586 -0.3451 O 0 0 0 0 0 0 1.9239 -0.5020 -0.4977 C 0 0 0 0 0 0 1.3735 -0.1202 -1.7434 C 0 0 0 0 0 0 0.3708 0.8646 -1.8069 C 0 0 0 0 0 0 -0.1013 1.4932 -0.6300 C 0 0 0 0 0 0 0.4440 1.1154 0.6188 C 0 0 0 0 0 0 1.4502 0.1205 0.6731 C 0 0 0 0 0 0 -0.0827 1.7750 1.7628 N 0 0 0 0 0 0 0.2982 1.7452 3.0497 C 0 0 0 0 0 0 1.2471 1.1047 3.4932 O 0 0 0 0 0 0 -0.5307 2.6091 3.9998 C 0 0 0 0 0 0 -1.8412 1.9117 4.4343 C 0 0 0 0 0 0 -3.0822 2.4708 3.7317 C 0 0 0 0 0 0 -4.0175 2.8855 4.4174 O 0 0 0 0 0 0 -2.9629 2.4145 2.3508 N 0 0 0 0 0 0 -3.9512 2.7559 1.5887 C 0 0 0 0 0 0 -3.8185 2.7062 0.2148 N 0 0 0 0 0 0 -2.9388 2.4150 -0.2022 H 0 0 0 0 0 0 -4.8341 3.0664 -0.5590 N 0 0 0 0 0 0 -5.8503 3.4187 0.1412 C 0 0 0 0 0 0 -5.6402 3.3414 1.9007 S 0 0 0 0 0 0 -7.1742 3.8832 -0.4156 C 0 0 0 0 0 0 -7.8444 2.7789 -1.2616 C 0 0 0 0 0 0 -9.1898 3.2524 -1.8375 C 0 0 0 0 0 0 -9.0225 4.5442 -2.6537 C 0 0 0 0 0 0 -8.3569 5.6490 -1.8175 C 0 0 0 0 0 0 -7.0108 5.1776 -1.2416 C 0 0 0 0 0 0 -1.0872 2.4609 -0.6389 O 0 0 0 0 0 0 -1.2944 3.1708 -1.8552 C 0 0 0 0 0 0 4.1729 -2.8186 -1.2182 H 0 0 0 0 0 0 2.6226 -2.6467 -2.0322 H 0 0 0 0 0 0 3.8681 -1.3835 -2.1895 H 0 0 0 0 0 0 1.7008 -0.5719 -2.6670 H 0 0 0 0 0 0 -0.0283 1.1155 -2.7771 H 0 0 0 0 0 0 1.8794 -0.1943 1.6115 H 0 0 0 0 0 0 -0.9021 2.3395 1.5819 H 0 0 0 0 0 0 0.0784 2.8030 4.8833 H 0 0 0 0 0 0 -0.7130 3.5868 3.5508 H 0 0 0 0 0 0 -1.7971 0.8335 4.2697 H 0 0 0 0 0 0 -1.9710 2.0394 5.5096 H 0 0 0 0 0 0 -7.8364 4.1061 0.4223 H 0 0 0 0 0 0 -7.1868 2.4843 -2.0814 H 0 0 0 0 0 0 -8.0000 1.8839 -0.6571 H 0 0 0 0 0 0 -9.8978 3.4213 -1.0249 H 0 0 0 0 0 0 -9.6217 2.4706 -2.4635 H 0 0 0 0 0 0 -9.9937 4.8847 -3.0151 H 0 0 0 0 0 0 -8.4189 4.3418 -3.5398 H 0 0 0 0 0 0 -9.0214 5.9433 -1.0038 H 0 0 0 0 0 0 -8.2079 6.5395 -2.4295 H 0 0 0 0 0 0 -6.5811 5.9671 -0.6230 H 0 0 0 0 0 0 -6.3081 5.0127 -2.0604 H 0 0 0 0 0 0 -1.8057 2.5516 -2.5933 H 0 0 0 0 0 0 -1.9251 4.0394 -1.6644 H 0 0 0 0 0 0 -0.3558 3.5343 -2.2768 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 29 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 38 1 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 1 0 0 0 14 15 2 0 0 0 14 16 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 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 1 0 0 0 23 24 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 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 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03858023 > -4.38801 > 0.000103659 > 1 > ZINC03858023-1080 $$$$ ZINC03858415 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -0.6006 -2.7980 4.2528 C 0 0 0 0 0 0 -0.7744 -2.1841 2.8740 C 0 0 0 0 0 0 0.0177 -2.8082 1.7049 C 0 0 2 0 0 0 -0.4550 -2.3086 0.3081 C 0 0 2 0 0 0 0.4187 -2.4132 -0.3375 H 0 0 0 0 0 0 -0.8521 -0.8134 0.3142 C 0 0 1 0 0 0 -1.4722 -0.6221 -0.5623 H 0 0 0 0 0 0 -1.6560 -0.4477 1.5643 C 0 0 0 0 0 0 -2.5837 0.5238 1.5465 C 0 0 0 0 0 0 -1.5165 -1.1529 2.7615 N 0 0 0 0 0 0 0.3502 0.1414 0.1825 C 0 0 0 0 0 0 1.5083 -0.2273 0.3906 O 0 0 0 0 0 0 -0.0148 1.3863 -0.1863 O 0 0 0 0 0 0 0.9536 2.4174 -0.3180 C 0 0 0 0 0 0 1.4122 2.5034 -1.7806 C 0 0 0 0 0 0 0.3099 3.7230 0.1629 C 0 0 0 0 0 0 -1.5340 -3.1513 -0.3835 C 0 0 0 0 0 0 -2.7677 -3.4172 0.2519 C 0 0 0 0 0 0 -3.7587 -4.1702 -0.4054 C 0 0 0 0 0 0 -3.5337 -4.6503 -1.7088 C 0 0 0 0 0 0 -2.3128 -4.3798 -2.3551 C 0 0 0 0 0 0 -1.3129 -3.6430 -1.6897 C 0 0 0 0 0 0 -2.1060 -4.8159 -3.6048 N 0 0 0 0 0 0 0.2065 -4.3396 1.7518 C 0 0 0 0 0 0 -0.5429 -5.1002 2.3692 O 0 0 0 0 0 0 1.2650 -4.7354 1.0252 O 0 0 0 0 0 0 1.5743 -6.1180 0.9136 C 0 0 0 0 0 0 0.6998 -6.8033 -0.1473 C 0 0 0 0 0 0 1.1216 -6.3876 -1.4365 O 0 0 0 0 0 0 0.3862 -7.0205 -2.4698 C 0 0 0 0 0 0 0.4038 -3.2012 4.3799 H 0 0 0 0 0 0 -0.7590 -2.0469 5.0273 H 0 0 0 0 0 0 -1.3262 -3.5972 4.4047 H 0 0 0 0 0 0 -2.7735 1.1009 0.6533 H 0 0 0 0 0 0 -3.1666 0.7590 2.4254 H 0 0 0 0 0 0 1.0237 -2.4088 1.8336 H 0 0 0 0 0 0 1.8172 2.2137 0.3177 H 0 0 0 0 0 0 2.1453 3.2990 -1.9148 H 0 0 0 0 0 0 1.8788 1.5705 -2.0985 H 0 0 0 0 0 0 0.5739 2.7024 -2.4486 H 0 0 0 0 0 0 -0.0060 3.6391 1.2032 H 0 0 0 0 0 0 1.0116 4.5546 0.0967 H 0 0 0 0 0 0 -0.5682 3.9756 -0.4320 H 0 0 0 0 0 0 -2.9653 -3.0460 1.2471 H 0 0 0 0 0 0 -4.6964 -4.3737 0.0901 H 0 0 0 0 0 0 -4.3060 -5.2211 -2.2029 H 0 0 0 0 0 0 -0.3728 -3.4468 -2.1847 H 0 0 0 0 0 0 -1.3325 -4.4392 -4.1332 H 0 0 0 0 0 0 -2.8937 -5.1221 -4.1569 H 0 0 0 0 0 0 2.6267 -6.2258 0.6513 H 0 0 0 0 0 0 1.4449 -6.6066 1.8806 H 0 0 0 0 0 0 0.8194 -7.8842 -0.0621 H 0 0 0 0 0 0 -0.3577 -6.5824 0.0078 H 0 0 0 0 0 0 -0.6858 -6.8598 -2.3524 H 0 0 0 0 0 0 0.6837 -6.6139 -3.4363 H 0 0 0 0 0 0 0.5742 -8.0947 -2.4835 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 2 0 0 0 2 3 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 9 34 1 0 0 0 9 35 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 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 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 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 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 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03858415 > 4_R_17_6_3_5 > 6_S_11_8_4_7 > 7.81868 > 8.3618e-05 > 1 > 3_S_24_2_4_36 > 4_R_17_6_3_5 > 6_S_11_8_4_7 > 3_S_24_2_4_36 > 4_R_17_6_3_5 > 6_S_11_8_4_7 > ZINC03858415-1081 $$$$ ZINC03858415 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -0.6690 -2.5145 4.3635 C 0 0 0 0 0 0 -0.9007 -2.1718 2.9000 C 0 0 0 0 0 0 -0.4278 -2.8926 1.8417 C 0 0 0 0 0 0 -0.7250 -2.4321 0.4050 C 0 0 2 0 0 0 0.1792 -2.6110 -0.1800 H 0 0 0 0 0 0 -1.0095 -0.9050 0.3412 C 0 0 1 0 0 0 -1.5893 -0.6911 -0.5565 H 0 0 0 0 0 0 -1.7908 -0.4509 1.5767 C 0 0 0 0 0 0 -2.7138 0.7350 1.3856 C 0 0 0 0 0 0 -1.7099 -1.0390 2.7056 N 0 0 0 0 0 0 0.2765 -0.0608 0.2402 C 0 0 0 0 0 0 1.3943 -0.5226 0.4781 O 0 0 0 0 0 0 0.0337 1.2078 -0.1558 O 0 0 0 0 0 0 1.0947 2.1460 -0.2754 C 0 0 0 0 0 0 1.5924 2.1705 -1.7273 C 0 0 0 0 0 0 0.5603 3.5103 0.1753 C 0 0 0 0 0 0 -1.8304 -3.2286 -0.2904 C 0 0 0 0 0 0 -3.0700 -3.4579 0.3468 C 0 0 0 0 0 0 -4.0750 -4.1983 -0.3042 C 0 0 0 0 0 0 -3.8503 -4.7132 -1.5950 C 0 0 0 0 0 0 -2.6173 -4.4884 -2.2367 C 0 0 0 0 0 0 -1.6102 -3.7506 -1.5842 C 0 0 0 0 0 0 -2.4030 -4.9730 -3.4668 N 0 0 0 0 0 0 0.4603 -4.0882 1.9943 C 0 0 0 0 0 0 1.0885 -4.3859 3.0121 O 0 0 0 0 0 0 0.5154 -4.8184 0.8707 O 0 0 0 0 0 0 1.3105 -5.9874 0.8084 C 0 0 0 0 0 0 0.9333 -6.7475 -0.4664 C 0 0 0 0 0 0 1.4251 -6.0435 -1.5972 O 0 0 0 0 0 0 1.0115 -6.6297 -2.8190 C 0 0 0 0 0 0 0.3827 -2.3886 4.6224 H 0 0 0 0 0 0 -1.2522 -1.8690 5.0211 H 0 0 0 0 0 0 -0.9579 -3.5451 4.5712 H 0 0 0 0 0 0 -3.1173 0.7550 0.3734 H 0 0 0 0 0 0 -3.5493 0.6835 2.0844 H 0 0 0 0 0 0 -2.1724 1.6638 1.5647 H 0 0 0 0 0 0 1.9219 1.8744 0.3830 H 0 0 0 0 0 0 2.3976 2.8946 -1.8526 H 0 0 0 0 0 0 1.9806 1.1953 -2.0232 H 0 0 0 0 0 0 0.7918 2.4355 -2.4183 H 0 0 0 0 0 0 0.2172 3.4707 1.2096 H 0 0 0 0 0 0 1.3355 4.2744 0.1145 H 0 0 0 0 0 0 -0.2783 3.8330 -0.4423 H 0 0 0 0 0 0 -3.2559 -3.0727 1.3398 H 0 0 0 0 0 0 -5.0196 -4.3740 0.1889 H 0 0 0 0 0 0 -4.6297 -5.2815 -2.0807 H 0 0 0 0 0 0 -0.6575 -3.5929 -2.0695 H 0 0 0 0 0 0 -1.6141 -4.6396 -4.0011 H 0 0 0 0 0 0 -3.1798 -5.3195 -4.0105 H 0 0 0 0 0 0 2.3707 -5.7318 0.8161 H 0 0 0 0 0 0 1.1123 -6.6135 1.6796 H 0 0 0 0 0 0 1.3751 -7.7445 -0.4435 H 0 0 0 0 0 0 -0.1502 -6.8701 -0.5216 H 0 0 0 0 0 0 -0.0760 -6.6393 -2.9041 H 0 0 0 0 0 0 1.4077 -6.0532 -3.6549 H 0 0 0 0 0 0 1.3784 -7.6527 -2.9110 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 3 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 9 1 0 0 0 8 10 2 0 0 0 9 34 1 0 0 0 9 35 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 14 15 1 0 0 0 14 16 1 0 0 0 14 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 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 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 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 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03858415 > 4_R_3_17_6_5 > 6_S_11_8_4_7 > 17.5761 > 6.09644e-05 > 1 > 4_R_3_17_6_5 > 6_S_11_8_4_7 > 4_R_3_17_6_5 > 6_S_11_8_4_7 > ZINC03858415-1082 $$$$ ZINC03858415 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -0.2390 -2.2332 4.0586 C 0 0 0 0 0 0 -0.5905 -2.0698 2.7713 C 0 0 0 0 0 0 0.1478 -2.7745 1.6170 C 0 0 2 0 0 0 -0.3372 -2.3163 0.2057 C 0 0 2 0 0 0 0.5453 -2.3890 -0.4321 H 0 0 0 0 0 0 -0.8059 -0.8390 0.1983 C 0 0 1 0 0 0 -1.3615 -0.6596 -0.7219 H 0 0 0 0 0 0 -1.7190 -0.5638 1.3954 C 0 0 0 0 0 0 -2.8463 0.4171 1.1461 C 0 0 0 0 0 0 -1.5988 -1.1321 2.5288 N 0 0 0 0 0 0 0.3587 0.1708 0.1863 C 0 0 0 0 0 0 1.5300 -0.1661 0.3717 O 0 0 0 0 0 0 -0.0475 1.4304 -0.0845 O 0 0 0 0 0 0 0.8831 2.5041 -0.1094 C 0 0 0 0 0 0 1.3571 2.7349 -1.5511 C 0 0 0 0 0 0 0.1833 3.7375 0.4730 C 0 0 0 0 0 0 -1.3785 -3.2065 -0.4875 C 0 0 0 0 0 0 -2.5397 -3.6402 0.1918 C 0 0 0 0 0 0 -3.5003 -4.4269 -0.4708 C 0 0 0 0 0 0 -3.3172 -4.7769 -1.8213 C 0 0 0 0 0 0 -2.1668 -4.3452 -2.5084 C 0 0 0 0 0 0 -1.1985 -3.5693 -1.8409 C 0 0 0 0 0 0 -1.9935 -4.6730 -3.7957 N 0 0 0 0 0 0 0.2648 -4.3054 1.7661 C 0 0 0 0 0 0 -0.4432 -4.9622 2.5324 O 0 0 0 0 0 0 1.2147 -4.8178 0.9670 O 0 0 0 0 0 0 1.4283 -6.2217 0.9306 C 0 0 0 0 0 0 0.4402 -6.9047 -0.0264 C 0 0 0 0 0 0 0.8317 -6.6366 -1.3635 O 0 0 0 0 0 0 -0.0232 -7.2548 -2.3099 C 0 0 0 0 0 0 -2.4764 1.4405 1.2041 H 0 0 0 0 0 0 -0.7469 -1.7012 4.8501 H 0 0 0 0 0 0 0.5547 -2.9073 4.3451 H 0 0 0 0 0 0 -3.2858 0.2568 0.1618 H 0 0 0 0 0 0 -3.6323 0.2940 1.8920 H 0 0 0 0 0 0 1.1697 -2.4082 1.7188 H 0 0 0 0 0 0 1.7456 2.2778 0.5202 H 0 0 0 0 0 0 2.0613 3.5654 -1.6032 H 0 0 0 0 0 0 1.8634 1.8515 -1.9416 H 0 0 0 0 0 0 0.5211 2.9614 -2.2134 H 0 0 0 0 0 0 -0.1411 3.5524 1.4975 H 0 0 0 0 0 0 0.8534 4.5972 0.4898 H 0 0 0 0 0 0 -0.6964 4.0088 -0.1113 H 0 0 0 0 0 0 -2.6971 -3.3796 1.2295 H 0 0 0 0 0 0 -4.3802 -4.7601 0.0592 H 0 0 0 0 0 0 -4.0640 -5.3786 -2.3178 H 0 0 0 0 0 0 -0.3132 -3.2458 -2.3687 H 0 0 0 0 0 0 -1.2309 -4.2797 -4.3279 H 0 0 0 0 0 0 -2.7457 -5.0798 -4.3318 H 0 0 0 0 0 0 2.4514 -6.4188 0.6108 H 0 0 0 0 0 0 1.3323 -6.6408 1.9335 H 0 0 0 0 0 0 0.4654 -7.9819 0.1435 H 0 0 0 0 0 0 -0.5827 -6.5715 0.1583 H 0 0 0 0 0 0 -1.0615 -6.9547 -2.1660 H 0 0 0 0 0 0 0.2731 -6.9647 -3.3178 H 0 0 0 0 0 0 0.0352 -8.3416 -2.2404 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 10 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 17 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 11 1 0 0 0 8 10 2 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 9 31 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 37 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 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 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 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 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03858415 > 4_R_17_6_3_5 > 6_S_11_8_4_7 > 7.86523 > 7.47998e-05 > 1 > 3_S_24_2_4_36 > 4_R_17_6_3_5 > 6_S_11_8_4_7 > 3_S_24_2_4_36 > 4_R_17_6_3_5 > 6_S_11_8_4_7 > ZINC03858415-1083 $$$$ ZINC03858518 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.6900 7.1419 1.7313 C 0 0 0 0 0 0 -2.2868 5.8352 1.0806 C 0 0 0 0 0 0 -3.2629 4.9947 0.5102 C 0 0 0 0 0 0 -2.8833 3.7819 -0.0970 C 0 0 0 0 0 0 -1.5288 3.3885 -0.1423 C 0 0 0 0 0 0 -0.5572 4.2367 0.4356 C 0 0 0 0 0 0 -0.9321 5.4509 1.0426 C 0 0 0 0 0 0 -1.1950 2.1052 -0.7932 C 0 0 0 0 0 0 -0.1248 1.7346 -1.5326 C 0 0 0 0 0 0 0.9521 2.6111 -1.9639 C 0 0 0 0 0 0 0.8399 3.8090 -2.2124 O 0 0 0 0 0 0 2.0956 1.9155 -2.0800 N 0 0 0 0 0 0 3.3323 2.3214 -2.4841 C 0 0 0 0 0 0 4.5077 1.6066 -2.3329 C 0 0 0 0 0 0 5.6546 2.2425 -2.9430 C 0 0 0 0 0 0 5.3440 3.4809 -3.4662 C 0 0 0 0 0 0 3.6462 3.8365 -3.2991 S 0 0 0 0 0 0 6.1966 4.4935 -4.1094 C 0 0 0 0 0 0 7.4260 4.4136 -4.1230 O 0 0 0 0 0 0 5.5008 5.5067 -4.6703 O 0 0 0 0 0 0 6.1631 6.5696 -5.3413 C 0 0 0 0 0 0 5.2856 6.9903 -6.5263 C 0 0 0 0 0 0 6.3959 7.7271 -4.3594 C 0 0 0 0 0 0 7.0379 1.6409 -3.0267 C 0 0 0 0 0 0 4.5278 0.2846 -1.6219 C 0 0 0 0 0 0 3.6167 -0.5346 -1.6939 O 0 0 0 0 0 0 5.5533 0.0877 -0.8029 N 0 0 0 0 0 0 -2.8781 6.9903 2.7943 H 0 0 0 0 0 0 -1.9021 7.8879 1.6234 H 0 0 0 0 0 0 -3.5955 7.5418 1.2742 H 0 0 0 0 0 0 -4.3054 5.2768 0.5309 H 0 0 0 0 0 0 -3.6427 3.1525 -0.5370 H 0 0 0 0 0 0 0.4868 3.9635 0.4221 H 0 0 0 0 0 0 -0.1716 6.0850 1.4741 H 0 0 0 0 0 0 -1.9216 1.3283 -0.6073 H 0 0 0 0 0 0 -0.0911 0.7042 -1.8552 H 0 0 0 0 0 0 2.0441 0.9425 -1.8082 H 0 0 0 0 0 0 7.1236 6.2336 -5.7357 H 0 0 0 0 0 0 4.3035 7.3267 -6.1920 H 0 0 0 0 0 0 5.7459 7.8034 -7.0878 H 0 0 0 0 0 0 5.1347 6.1575 -7.2135 H 0 0 0 0 0 0 5.4553 8.0859 -3.9402 H 0 0 0 0 0 0 7.0325 7.4154 -3.5310 H 0 0 0 0 0 0 6.8859 8.5669 -4.8523 H 0 0 0 0 0 0 7.5121 1.8588 -3.9839 H 0 0 0 0 0 0 7.6895 2.0310 -2.2447 H 0 0 0 0 0 0 7.0285 0.5541 -2.9534 H 0 0 0 0 0 0 6.2513 0.8063 -0.7029 H 0 0 0 0 0 0 5.5820 -0.7657 -0.2694 H 0 0 0 0 0 0 1 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 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 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 2 0 0 0 15 24 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 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03858518 > -4.10664 > 7.68176e-05 > 1 > ZINC03858518-1084 $$$$ ZINC03858563 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 6.1598 6.9082 -6.3188 C 0 0 0 0 0 0 5.1493 7.4277 -5.2828 C 0 0 0 0 0 0 4.4442 6.3291 -4.6038 N 0 0 0 0 0 0 3.1918 5.9179 -5.2614 C 0 0 0 0 0 0 2.0201 6.8620 -4.9376 C 0 0 0 0 0 0 5.0098 5.7104 -3.5324 C 0 0 0 0 0 0 6.1303 6.0080 -3.1163 O 0 0 0 0 0 0 4.3090 4.5845 -2.8729 C 0 0 0 0 0 0 4.6696 3.2697 -2.6967 C 0 0 0 0 0 0 3.7120 2.5438 -1.8955 C 0 0 0 0 0 0 2.6147 3.3035 -1.5264 C 0 0 0 0 0 0 2.8257 4.9608 -2.0514 S 0 0 0 0 0 0 1.5257 2.8489 -0.8432 N 0 0 0 0 0 0 0.4625 3.5146 -0.3615 C 0 0 0 0 0 0 0.2885 4.7248 -0.4810 O 0 0 0 0 0 0 -0.4615 2.5894 0.2742 C 0 0 0 0 0 0 -1.2931 2.8864 1.2987 C 0 0 0 0 0 0 -1.4358 4.1133 2.1087 C 0 0 0 0 0 0 -0.3411 4.9310 2.4701 C 0 0 0 0 0 0 -0.5350 6.0919 3.2432 C 0 0 0 0 0 0 -1.8291 6.4526 3.6673 C 0 0 0 0 0 0 -2.9260 5.6418 3.3151 C 0 0 0 0 0 0 -2.7275 4.4823 2.5406 C 0 0 0 0 0 0 -2.0380 7.7021 4.4970 C 0 0 0 0 0 0 3.8360 1.1002 -1.5056 C 0 0 0 0 0 0 2.8753 0.3421 -1.4153 O 0 0 0 0 0 0 5.0500 0.7006 -1.1489 N 0 0 0 0 0 0 5.9273 2.6988 -3.3034 C 0 0 0 0 0 0 6.9284 6.2942 -5.8477 H 0 0 0 0 0 0 5.6736 6.3074 -7.0874 H 0 0 0 0 0 0 6.6632 7.7377 -6.8158 H 0 0 0 0 0 0 4.4366 8.0866 -5.7783 H 0 0 0 0 0 0 5.6598 8.0582 -4.5518 H 0 0 0 0 0 0 3.3485 5.9051 -6.3407 H 0 0 0 0 0 0 2.9181 4.8923 -5.0126 H 0 0 0 0 0 0 1.8364 6.9337 -3.8661 H 0 0 0 0 0 0 2.1979 7.8720 -5.3060 H 0 0 0 0 0 0 1.1004 6.5055 -5.4019 H 0 0 0 0 0 0 1.5200 1.8499 -0.6835 H 0 0 0 0 0 0 -0.5185 1.5859 -0.1216 H 0 0 0 0 0 0 -1.9457 2.0859 1.6141 H 0 0 0 0 0 0 0.6606 4.6748 2.1605 H 0 0 0 0 0 0 0.3162 6.7037 3.5040 H 0 0 0 0 0 0 -3.9240 5.9064 3.6325 H 0 0 0 0 0 0 -3.5799 3.8757 2.2723 H 0 0 0 0 0 0 -1.9394 7.4702 5.5575 H 0 0 0 0 0 0 -1.3022 8.4650 4.2410 H 0 0 0 0 0 0 -3.0297 8.1220 4.3263 H 0 0 0 0 0 0 5.8112 1.3596 -1.1513 H 0 0 0 0 0 0 5.1669 -0.2491 -0.8347 H 0 0 0 0 0 0 6.2375 3.2524 -4.1904 H 0 0 0 0 0 0 6.7584 2.7372 -2.5991 H 0 0 0 0 0 0 5.7946 1.6647 -3.6215 H 0 0 0 0 0 0 1 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 7 2 0 0 0 6 8 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 13 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 2 0 0 0 16 40 1 0 0 0 17 18 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 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 24 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC03858563 > 15.9877 > 9.20214e-05 > 1 > ZINC03858563-1085 $$$$ ZINC03858576 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 6.3169 -1.5474 0.6120 C 0 0 0 0 0 0 6.2143 -1.7393 -0.9064 C 0 0 0 0 0 0 5.9743 -0.4977 -1.5550 O 0 0 0 0 0 0 4.7195 -0.0533 -1.7672 C 0 0 0 0 0 0 3.7327 -0.6935 -1.3902 O 0 0 0 0 0 0 4.6482 1.2663 -2.4306 C 0 0 0 0 0 0 5.7191 1.8992 -3.1777 C 0 0 0 0 0 0 5.3748 3.1540 -3.6312 C 0 0 0 0 0 0 3.7472 3.5670 -3.1856 S 0 0 0 0 0 0 3.4900 2.0321 -2.3869 C 0 0 0 0 0 0 2.3087 1.6833 -1.7974 N 0 0 0 0 0 0 1.1416 2.3460 -1.7200 C 0 0 0 0 0 0 0.9254 3.4372 -2.2415 O 0 0 0 0 0 0 0.1665 1.5586 -0.9825 C 0 0 0 0 0 0 -0.8663 2.0569 -0.2653 C 0 0 0 0 0 0 -1.2356 3.4485 0.0633 C 0 0 0 0 0 0 -0.2831 4.4580 0.3251 C 0 0 0 0 0 0 -0.6887 5.7721 0.6290 C 0 0 0 0 0 0 -2.0642 6.1046 0.6805 C 0 0 0 0 0 0 -3.0119 5.0958 0.4234 C 0 0 0 0 0 0 -2.6040 3.7834 0.1172 C 0 0 0 0 0 0 -2.5505 7.3607 0.9695 O 0 0 0 0 0 0 -1.6137 8.4057 1.1850 C 0 0 0 0 0 0 6.1328 4.1974 -4.3642 C 0 0 0 0 0 0 7.3484 4.3056 -4.2599 O 0 0 0 0 0 0 5.4568 4.9868 -5.1914 N 0 0 0 0 0 0 7.0723 1.2910 -3.4649 C 0 0 0 0 0 0 6.5425 -2.4922 1.1065 H 0 0 0 0 0 0 7.1074 -0.8407 0.8656 H 0 0 0 0 0 0 5.3819 -1.1709 1.0278 H 0 0 0 0 0 0 5.4451 -2.4726 -1.1542 H 0 0 0 0 0 0 7.1548 -2.1402 -1.2847 H 0 0 0 0 0 0 2.3152 0.7753 -1.3521 H 0 0 0 0 0 0 0.2462 0.4825 -1.0334 H 0 0 0 0 0 0 -1.5211 1.3222 0.1797 H 0 0 0 0 0 0 0.7724 4.2347 0.2979 H 0 0 0 0 0 0 0.0790 6.5062 0.8167 H 0 0 0 0 0 0 -4.0644 5.3354 0.4571 H 0 0 0 0 0 0 -3.3537 3.0324 -0.0837 H 0 0 0 0 0 0 -2.1495 9.3349 1.3784 H 0 0 0 0 0 0 -0.9829 8.2026 2.0513 H 0 0 0 0 0 0 -0.9847 8.5643 0.3080 H 0 0 0 0 0 0 4.4576 4.8910 -5.2785 H 0 0 0 0 0 0 5.9699 5.6871 -5.7014 H 0 0 0 0 0 0 7.5888 1.7835 -4.2878 H 0 0 0 0 0 0 7.7250 1.3517 -2.5937 H 0 0 0 0 0 0 6.9914 0.2444 -3.7568 H 0 0 0 0 0 0 1 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 10 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 24 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 2 0 0 0 14 34 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 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 2 0 0 0 24 26 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 27 47 1 0 0 0 M END > ZINC03858576 > 0.600826 > 0.000118178 > 1 > ZINC03858576-1086 $$$$ ZINC03859216 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 -4.2062 2.0685 2.2048 C 0 0 0 0 0 0 -3.2442 1.8338 3.3284 C 0 0 0 0 0 0 -3.3593 1.0192 4.4420 C 0 0 0 0 0 0 -2.2303 1.1438 5.1801 N 0 0 0 0 0 0 -1.5505 0.7571 6.3203 C 0 0 0 0 0 0 -0.3813 1.4231 6.2752 C 0 0 0 0 0 0 -0.2566 2.2477 5.1544 N 0 0 0 0 0 0 -1.3974 2.0208 4.5464 C 0 0 0 0 0 0 -1.9766 2.4620 3.4068 N 0 0 0 0 0 0 -1.4035 3.3632 2.4852 C 0 0 0 0 0 0 -1.1653 4.6939 2.8817 C 0 0 0 0 0 0 -0.5953 5.6116 1.9814 C 0 0 0 0 0 0 -0.2559 5.2033 0.6693 C 0 0 0 0 0 0 -0.4940 3.8683 0.2852 C 0 0 0 0 0 0 -1.0642 2.9308 1.1827 C 0 0 0 0 0 0 -1.3083 1.6108 0.8591 O 0 0 0 0 0 0 -0.9033 1.1433 -0.4186 C 0 0 0 0 0 0 0.3026 6.0319 -0.2791 O 0 0 0 0 0 0 0.5931 7.3727 0.0884 C 0 0 0 0 0 0 0.5293 1.2070 7.3387 N 0 0 0 0 0 0 0.2297 0.3474 8.3671 C 0 0 0 0 0 0 1.0437 0.1655 9.2793 O 0 0 0 0 0 0 -0.9921 -0.3005 8.3572 N 0 0 0 0 0 0 -1.9334 -0.1548 7.3776 C 0 0 0 0 0 0 -3.0243 -0.7254 7.3558 O 0 0 0 0 0 0 -1.3057 -1.2260 9.4707 C 0 0 0 0 0 0 -0.8364 -2.6652 9.1768 C 0 0 0 0 0 0 -1.1491 -3.6305 10.3262 C 0 0 0 0 0 0 -0.7025 -4.9235 9.9782 O 0 0 0 0 0 0 1.8158 1.9094 7.3268 C 0 0 0 0 0 0 -4.5394 0.1480 4.7602 C 0 0 0 0 0 0 -4.0965 1.3001 1.4393 H 0 0 0 0 0 0 -5.2370 2.0501 2.5579 H 0 0 0 0 0 0 -4.0438 3.0370 1.7318 H 0 0 0 0 0 0 -1.4147 5.0116 3.8835 H 0 0 0 0 0 0 -0.4272 6.6209 2.3240 H 0 0 0 0 0 0 -0.2213 3.5876 -0.7198 H 0 0 0 0 0 0 -1.1339 0.0813 -0.5016 H 0 0 0 0 0 0 0.1717 1.2591 -0.5640 H 0 0 0 0 0 0 -1.4355 1.6592 -1.2188 H 0 0 0 0 0 0 1.0432 7.8886 -0.7597 H 0 0 0 0 0 0 -0.3123 7.9163 0.3616 H 0 0 0 0 0 0 1.3043 7.4148 0.9145 H 0 0 0 0 0 0 -0.8573 -0.8790 10.4034 H 0 0 0 0 0 0 -2.3765 -1.2300 9.6834 H 0 0 0 0 0 0 -1.3128 -3.0288 8.2648 H 0 0 0 0 0 0 0.2384 -2.6714 8.9878 H 0 0 0 0 0 0 -0.6524 -3.3090 11.2430 H 0 0 0 0 0 0 -2.2217 -3.6585 10.5241 H 0 0 0 0 0 0 -0.8825 -5.5155 10.6936 H 0 0 0 0 0 0 1.9271 2.5160 8.2264 H 0 0 0 0 0 0 2.6380 1.1934 7.2975 H 0 0 0 0 0 0 1.9285 2.5725 6.4693 H 0 0 0 0 0 0 -4.2302 -0.8859 4.9169 H 0 0 0 0 0 0 -5.0361 0.4787 5.6728 H 0 0 0 0 0 0 -5.2815 0.1434 3.9627 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 2 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 5 6 2 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 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 18 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 38 1 0 0 0 17 39 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 21 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03859216 > 23.9029 > 9.75028e-05 > 1 > ZINC03859216-1087 $$$$ ZINC03859216 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -4.5279 2.6438 2.6826 C 0 0 0 0 0 0 -3.3901 2.2938 3.6238 C 0 0 0 0 0 0 -3.5351 1.4621 4.8117 C 0 0 0 0 0 0 -2.2766 1.4002 5.2814 N 0 0 0 0 0 0 -1.5847 0.8296 6.2860 C 0 0 0 0 0 0 -0.2511 1.2149 6.0918 C 0 0 0 0 0 0 -1.4189 2.1052 4.5120 C 0 0 0 0 0 0 -2.0683 2.6886 3.4882 N 0 0 0 0 0 0 -1.4919 3.5187 2.4948 C 0 0 0 0 0 0 -2.1181 4.7389 2.1679 C 0 0 0 0 0 0 -1.5670 5.5865 1.1907 C 0 0 0 0 0 0 -0.3690 5.2268 0.5309 C 0 0 0 0 0 0 0.2595 4.0137 0.8712 C 0 0 0 0 0 0 -0.2856 3.1467 1.8490 C 0 0 0 0 0 0 0.3298 1.9666 2.2192 O 0 0 0 0 0 0 1.1429 1.3303 1.2381 C 0 0 0 0 0 0 0.2477 5.9945 -0.4312 O 0 0 0 0 0 0 -0.3917 7.1927 -0.8494 C 0 0 0 0 0 0 0.7411 0.7466 6.9836 N 0 0 0 0 0 0 0.4084 -0.0870 8.0209 C 0 0 0 0 0 0 1.2977 -0.4876 8.7700 O 0 0 0 0 0 0 -0.9087 -0.4605 8.1978 N 0 0 0 0 0 0 -1.9544 -0.0687 7.4097 C 0 0 0 0 0 0 -3.1234 -0.4101 7.5700 O 0 0 0 0 0 0 -1.2195 -1.3896 9.3121 C 0 0 0 0 0 0 -1.1068 -2.8638 8.8740 C 0 0 0 0 0 0 -1.4207 -3.8519 10.0036 C 0 0 0 0 0 0 -1.2882 -5.1572 9.4876 O 0 0 0 0 0 0 2.1473 1.1361 6.8051 C 0 0 0 0 0 0 -4.7965 0.8237 5.3600 C 0 0 0 0 0 0 -5.2265 1.8119 2.5936 H 0 0 0 0 0 0 -5.0743 3.5123 3.0506 H 0 0 0 0 0 0 -4.1595 2.8637 1.6806 H 0 0 0 0 0 0 -3.0289 5.0388 2.6650 H 0 0 0 0 0 0 -2.0810 6.5095 0.9674 H 0 0 0 0 0 0 1.1794 3.7748 0.3597 H 0 0 0 0 0 0 1.3536 0.3070 1.5490 H 0 0 0 0 0 0 2.0998 1.8403 1.1204 H 0 0 0 0 0 0 0.6431 1.2809 0.2688 H 0 0 0 0 0 0 0.2015 7.6621 -1.6344 H 0 0 0 0 0 0 -1.3827 6.9948 -1.2604 H 0 0 0 0 0 0 -0.4760 7.9073 -0.0296 H 0 0 0 0 0 0 -0.5649 -1.2139 10.1683 H 0 0 0 0 0 0 -2.2189 -1.2078 9.7132 H 0 0 0 0 0 0 -1.7865 -3.0558 8.0419 H 0 0 0 0 0 0 -0.0999 -3.0643 8.5036 H 0 0 0 0 0 0 -0.7345 -3.7186 10.8416 H 0 0 0 0 0 0 -2.4356 -3.7083 10.3782 H 0 0 0 0 0 0 -1.4771 -5.7854 10.1714 H 0 0 0 0 0 0 2.5288 1.6194 7.7077 H 0 0 0 0 0 0 2.7669 0.2548 6.6234 H 0 0 0 0 0 0 2.3108 1.8257 5.9786 H 0 0 0 0 0 0 -4.7213 -0.2637 5.3276 H 0 0 0 0 0 0 -4.9610 1.1268 6.3943 H 0 0 0 0 0 0 -5.6755 1.1180 4.7873 H 0 0 0 0 0 0 -0.1519 2.0167 4.9836 N 0 3 0 0 0 0 0.6997 2.3725 4.5713 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 30 1 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 56 1 0 0 0 7 8 1 0 0 0 7 56 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 35 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 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 29 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 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03859216 > 37.9735 > 6.66228e-05 > 1 > ZINC03859216-1088 $$$$ ZINC03859312 3D Structure written by MMmdl. 53 56 0 0 1 0 999 V2000 2.3940 2.5161 7.4861 C 0 0 0 0 0 0 1.7089 2.3707 6.1659 C 0 0 0 0 0 0 0.3729 2.4808 5.8410 C 0 0 0 0 0 0 0.2145 2.2707 4.5186 N 0 0 0 0 0 0 -0.6678 2.1981 3.4619 C 0 0 0 0 0 0 0.0931 1.9241 2.3862 C 0 0 0 0 0 0 1.4542 1.8113 2.6872 N 0 0 0 0 0 0 1.4463 2.0260 3.9825 C 0 0 0 0 0 0 2.3874 2.0750 4.9570 N 0 0 0 0 0 0 3.7699 1.8609 4.7837 C 0 0 0 0 0 0 4.5282 2.8111 4.0724 C 0 0 0 0 0 0 5.9092 2.6214 3.8868 C 0 0 0 0 0 0 6.5463 1.4724 4.4136 C 0 0 0 0 0 0 5.7762 0.5261 5.1194 C 0 0 0 0 0 0 4.3826 0.7016 5.3114 C 0 0 0 0 0 0 3.5820 -0.1994 5.9854 O 0 0 0 0 0 0 4.1692 -1.4037 6.4542 C 0 0 0 0 0 0 7.8916 1.2051 4.2836 O 0 0 0 0 0 0 8.6889 2.1188 3.5441 C 0 0 0 0 0 0 -0.5735 1.7984 1.1420 N 0 0 0 0 0 0 -1.9355 1.9556 1.0459 C 0 0 0 0 0 0 -2.4953 1.8516 -0.0511 O 0 0 0 0 0 0 -2.6564 2.2314 2.1945 N 0 0 0 0 0 0 -2.1020 2.3716 3.4349 C 0 0 0 0 0 0 -2.7186 2.6242 4.4715 O 0 0 0 0 0 0 -4.1232 2.4031 2.0819 C 0 0 0 0 0 0 -4.5146 3.8669 1.7959 C 0 0 0 0 0 0 -6.0308 4.0547 1.6680 C 0 0 0 0 0 0 -6.3082 5.4168 1.4229 O 0 0 0 0 0 0 0.2139 1.5030 -0.0582 C 0 0 0 0 0 0 3.2895 3.1319 7.3977 H 0 0 0 0 0 0 1.7381 2.9843 8.2202 H 0 0 0 0 0 0 2.6929 1.5429 7.8765 H 0 0 0 0 0 0 -0.4742 2.6955 6.4770 H 0 0 0 0 0 0 4.0476 3.6871 3.6620 H 0 0 0 0 0 0 6.4547 3.3712 3.3349 H 0 0 0 0 0 0 6.2903 -0.3398 5.5053 H 0 0 0 0 0 0 4.5949 -1.9856 5.6355 H 0 0 0 0 0 0 4.9411 -1.2069 7.1994 H 0 0 0 0 0 0 3.4023 -2.0157 6.9287 H 0 0 0 0 0 0 8.3452 2.2039 2.5123 H 0 0 0 0 0 0 8.6957 3.1068 4.0064 H 0 0 0 0 0 0 9.7178 1.7600 3.5195 H 0 0 0 0 0 0 -4.5311 1.7566 1.3027 H 0 0 0 0 0 0 -4.6246 2.0643 2.9906 H 0 0 0 0 0 0 -4.1405 4.5105 2.5939 H 0 0 0 0 0 0 -4.0344 4.2042 0.8758 H 0 0 0 0 0 0 -6.4244 3.4505 0.8490 H 0 0 0 0 0 0 -6.5361 3.7406 2.5826 H 0 0 0 0 0 0 -7.2425 5.5293 1.3268 H 0 0 0 0 0 0 -0.1407 0.5863 -0.5310 H 0 0 0 0 0 0 1.2747 1.3711 0.1544 H 0 0 0 0 0 0 0.1216 2.3145 -0.7810 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 8 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 5 6 2 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 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 18 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 38 1 0 0 0 17 39 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 21 1 0 0 0 20 30 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 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 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03859312 > 25.0666 > 6.76404e-05 > 1 > ZINC03859312-1089 $$$$ ZINC03859312 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 2.5904 3.5303 7.3077 C 0 0 0 0 0 0 1.9212 3.0528 6.0346 C 0 0 0 0 0 0 0.5088 3.1851 5.7500 C 0 0 0 0 0 0 0.3501 2.6055 4.5562 N 0 0 0 0 0 0 -0.6193 2.3216 3.6756 C 0 0 0 0 0 0 0.0126 1.6446 2.6256 C 0 0 0 0 0 0 1.5271 2.1405 4.0874 C 0 0 0 0 0 0 2.5236 2.4076 4.9616 N 0 0 0 0 0 0 3.8919 2.0776 4.7940 C 0 0 0 0 0 0 4.8738 3.0529 5.0629 C 0 0 0 0 0 0 6.2391 2.7577 4.9020 C 0 0 0 0 0 0 6.6423 1.4771 4.4581 C 0 0 0 0 0 0 5.6571 0.5108 4.1787 C 0 0 0 0 0 0 4.2785 0.7905 4.3408 C 0 0 0 0 0 0 3.2953 -0.1346 4.0461 O 0 0 0 0 0 0 3.6505 -1.5091 4.1586 C 0 0 0 0 0 0 7.9519 1.0996 4.2644 O 0 0 0 0 0 0 8.9766 2.0277 4.5935 C 0 0 0 0 0 0 -0.7686 1.1911 1.5370 N 0 0 0 0 0 0 -2.1213 1.4257 1.5033 C 0 0 0 0 0 0 -2.7689 1.0327 0.5345 O 0 0 0 0 0 0 -2.7237 2.0973 2.5501 N 0 0 0 0 0 0 -2.0790 2.5695 3.6580 C 0 0 0 0 0 0 -2.6019 3.1639 4.5997 O 0 0 0 0 0 0 -4.1810 2.3570 2.4621 C 0 0 0 0 0 0 -4.4806 3.6911 1.7495 C 0 0 0 0 0 0 -5.9806 3.9883 1.6370 C 0 0 0 0 0 0 -6.1298 5.2279 0.9822 O 0 0 0 0 0 0 -0.1402 0.4759 0.4174 C 0 0 0 0 0 0 3.0038 4.5300 7.1728 H 0 0 0 0 0 0 1.8753 3.5666 8.1300 H 0 0 0 0 0 0 3.3980 2.8576 7.5981 H 0 0 0 0 0 0 -0.2699 3.6354 6.3653 H 0 0 0 0 0 0 4.5901 4.0414 5.3920 H 0 0 0 0 0 0 6.9578 3.5328 5.1223 H 0 0 0 0 0 0 5.9971 -0.4519 3.8288 H 0 0 0 0 0 0 4.2661 -1.8326 3.3184 H 0 0 0 0 0 0 4.1811 -1.7148 5.0902 H 0 0 0 0 0 0 2.7471 -2.1190 4.1562 H 0 0 0 0 0 0 8.9175 2.9237 3.9743 H 0 0 0 0 0 0 8.9358 2.3118 5.6460 H 0 0 0 0 0 0 9.9490 1.5686 4.4148 H 0 0 0 0 0 0 -4.6966 1.5448 1.9456 H 0 0 0 0 0 0 -4.6417 2.3656 3.4524 H 0 0 0 0 0 0 -3.9997 4.5123 2.2838 H 0 0 0 0 0 0 -4.0500 3.6803 0.7466 H 0 0 0 0 0 0 -6.4916 3.2099 1.0678 H 0 0 0 0 0 0 -6.4448 4.0383 2.6235 H 0 0 0 0 0 0 -7.0519 5.4275 0.8947 H 0 0 0 0 0 0 -0.5930 -0.5101 0.2905 H 0 0 0 0 0 0 0.9313 0.3264 0.5393 H 0 0 0 0 0 0 -0.2887 1.0232 -0.5164 H 0 0 0 0 0 0 1.3585 1.5359 2.8841 N 0 3 0 0 0 0 2.0402 1.0368 2.3297 H 0 0 0 0 0 0 1 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 7 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 5 6 2 0 0 0 6 19 1 0 0 0 6 53 1 0 0 0 7 8 1 0 0 0 7 53 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 35 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 1 0 0 0 15 16 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 29 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 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03859312 > 50.5673 > 6.41617e-05 > 1 > ZINC03859312-1090 $$$$ ZINC03859486 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 10.4257 0.4789 0.2883 C 0 0 0 0 0 0 9.1127 1.1540 -0.1245 C 0 0 0 0 0 0 7.8839 0.4762 0.4998 C 0 0 0 0 0 0 6.5672 1.1474 0.0904 C 0 0 0 0 0 0 5.1425 0.3117 0.8534 S 0 0 0 0 0 0 3.6703 1.2155 0.2867 C 0 0 0 0 0 0 3.8740 2.2505 -0.5472 N 0 0 0 0 0 0 4.8236 2.4701 -0.8033 H 0 0 0 0 0 0 2.7834 3.0166 -1.0456 C 0 0 0 0 0 0 3.0726 3.9401 -1.7926 O 0 0 0 0 0 0 1.4495 2.5986 -0.5812 C 0 0 0 0 0 0 1.3423 1.5473 0.2728 C 0 0 0 0 0 0 2.4503 0.8156 0.7220 N 0 3 0 0 0 0 2.3301 -0.3445 1.6418 C 0 0 0 0 0 0 0.1818 1.1141 0.7997 O 0 0 0 0 0 0 0.1751 3.3415 -1.0248 C 0 0 2 0 0 0 -0.5547 2.5996 -1.3513 H 0 0 0 0 0 0 0.2267 4.4085 -2.0869 C 0 0 0 0 0 0 0.5827 4.2981 -3.4403 C 0 0 0 0 0 0 0.5137 5.4607 -4.2362 C 0 0 0 0 0 0 0.0848 6.7094 -3.6965 C 0 0 0 0 0 0 -0.2756 6.7887 -2.3168 C 0 0 0 0 0 0 -0.2115 5.6064 -1.5509 C 0 0 0 0 0 0 -0.5781 5.3625 -0.1447 C 0 0 0 0 0 0 -0.9809 6.1652 0.6900 O 0 0 0 0 0 0 -0.3706 4.0357 0.0926 O 0 0 0 0 0 0 -0.7291 7.9320 -1.6959 O 0 0 0 0 0 0 -0.1066 9.1651 -2.0281 C 0 0 0 0 0 0 -0.0259 7.8464 -4.4697 O 0 0 0 0 0 0 0.2452 7.7686 -5.8618 C 0 0 0 0 0 0 10.5667 0.5088 1.3695 H 0 0 0 0 0 0 10.4522 -0.5660 -0.0232 H 0 0 0 0 0 0 11.2814 0.9788 -0.1676 H 0 0 0 0 0 0 9.0337 1.1389 -1.2126 H 0 0 0 0 0 0 9.1474 2.2044 0.1684 H 0 0 0 0 0 0 7.9783 0.4895 1.5871 H 0 0 0 0 0 0 7.8647 -0.5753 0.2081 H 0 0 0 0 0 0 6.4666 1.1177 -0.9954 H 0 0 0 0 0 0 6.5815 2.1936 0.3991 H 0 0 0 0 0 0 2.7818 -1.2291 1.1925 H 0 0 0 0 0 0 2.8506 -0.1362 2.5770 H 0 0 0 0 0 0 1.3065 -0.6139 1.8997 H 0 0 0 0 0 0 -0.5114 1.7320 0.6019 H 0 0 0 0 0 0 0.9013 3.3590 -3.8679 H 0 0 0 0 0 0 0.7887 5.3663 -5.2753 H 0 0 0 0 0 0 -0.6132 9.6464 -2.8648 H 0 0 0 0 0 0 -0.1764 9.8408 -1.1759 H 0 0 0 0 0 0 0.9512 9.0455 -2.2677 H 0 0 0 0 0 0 1.2831 7.4924 -6.0521 H 0 0 0 0 0 0 -0.4182 7.0605 -6.3602 H 0 0 0 0 0 0 0.0787 8.7465 -6.3135 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 6 13 2 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 9 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 26 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 44 1 0 0 0 20 21 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 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 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M CHG 1 13 1 M END > ZINC03859486 > 16_S_26_11_18_17 > 62.7544 > 7.06597e-05 > 1 > 16_S_26_11_18_17 > 16_S_26_11_18_17 > ZINC03859486-1091 $$$$ ZINC03859904 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.1426 7.6834 -4.3699 C 0 0 0 0 0 0 3.7498 6.2820 -4.4963 N 0 0 0 0 0 0 4.1768 5.6473 -5.7410 C 0 0 0 0 0 0 3.0530 5.6219 -3.5346 C 0 0 0 0 0 0 2.9478 6.1441 -2.2235 C 0 0 0 0 0 0 2.2288 5.4589 -1.2255 C 0 0 0 0 0 0 1.5981 4.2330 -1.5146 C 0 0 0 0 0 0 1.6846 3.7101 -2.8222 C 0 0 0 0 0 0 2.4091 4.3940 -3.8167 C 0 0 0 0 0 0 0.8021 3.5175 -0.4268 C 0 0 1 0 0 0 1.0326 3.9314 0.5567 H 0 0 0 0 0 0 -0.6830 3.5835 -0.6605 C 0 0 0 0 0 0 -3.0269 2.7975 -1.0273 H 0 0 0 0 0 0 -1.2159 2.3571 -0.7632 C 0 0 0 0 0 0 -2.5086 2.0135 -0.9206 O 0 0 0 0 0 0 -0.1585 1.3809 -0.6044 C 0 0 0 0 0 0 -0.2640 0.1566 -0.6115 O 0 0 0 0 0 0 0.9873 2.0646 -0.4004 N 0 0 0 0 0 0 2.2770 1.4702 -0.0403 C 0 0 0 0 0 0 3.0002 0.8431 -1.2464 C 0 0 0 0 0 0 4.3157 0.1623 -0.8519 C 0 0 0 0 0 0 4.9318 -0.3556 -2.0113 O 0 0 0 0 0 0 -1.3850 4.8863 -0.6551 C 0 0 0 0 0 0 -1.0369 5.7756 0.1212 O 0 0 0 0 0 0 -2.5508 5.0752 -1.5672 C 0 0 0 0 0 0 -2.6349 4.4211 -2.8187 C 0 0 0 0 0 0 -3.7555 4.6070 -3.6519 C 0 0 0 0 0 0 -4.8144 5.4585 -3.2518 C 0 0 0 0 0 0 -4.7211 6.1175 -2.0109 C 0 0 0 0 0 0 -3.6016 5.9332 -1.1768 C 0 0 0 0 0 0 -5.9458 5.6957 -4.0003 O 0 0 0 0 0 0 -6.0601 5.0580 -5.2640 C 0 0 0 0 0 0 5.0068 7.7793 -3.7114 H 0 0 0 0 0 0 4.4027 8.1232 -5.3335 H 0 0 0 0 0 0 3.3270 8.2793 -3.9579 H 0 0 0 0 0 0 4.5586 4.6427 -5.5532 H 0 0 0 0 0 0 3.3412 5.5739 -6.4381 H 0 0 0 0 0 0 4.9762 6.2048 -6.2307 H 0 0 0 0 0 0 3.4239 7.0752 -1.9580 H 0 0 0 0 0 0 2.1608 5.8879 -0.2360 H 0 0 0 0 0 0 1.2031 2.7767 -3.0751 H 0 0 0 0 0 0 2.4511 3.9604 -4.8039 H 0 0 0 0 0 0 2.9118 2.2315 0.4146 H 0 0 0 0 0 0 2.1099 0.7106 0.7256 H 0 0 0 0 0 0 2.3505 0.1115 -1.7298 H 0 0 0 0 0 0 3.2109 1.6101 -1.9912 H 0 0 0 0 0 0 4.9895 0.8736 -0.3718 H 0 0 0 0 0 0 4.1318 -0.6482 -0.1449 H 0 0 0 0 0 0 5.7305 -0.7996 -1.7666 H 0 0 0 0 0 0 -1.8359 3.7783 -3.1613 H 0 0 0 0 0 0 -3.7765 4.0879 -4.5981 H 0 0 0 0 0 0 -5.5193 6.7753 -1.6983 H 0 0 0 0 0 0 -3.5543 6.4556 -0.2309 H 0 0 0 0 0 0 -5.2541 5.3566 -5.9356 H 0 0 0 0 0 0 -6.0645 3.9718 -5.1636 H 0 0 0 0 0 0 -7.0014 5.3491 -5.7298 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 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 14 2 0 0 0 12 23 1 0 0 0 13 15 1 0 0 0 14 16 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 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 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 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 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03859904 > 10_S_18_12_7_11 > 42.1815 > 5.46932e-05 > 1 > 10_S_18_12_7_11 > 10_S_18_12_7_11 > ZINC03859904-1092 $$$$ ZINC03859904 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 3.4564 6.6782 -5.8292 C 0 0 0 0 0 0 3.5221 5.2693 -5.4484 N 0 0 0 0 0 0 4.4810 4.4828 -6.2215 C 0 0 0 0 0 0 2.7701 4.7365 -4.4504 C 0 0 0 0 0 0 2.1058 5.5668 -3.5170 C 0 0 0 0 0 0 1.3278 5.0157 -2.4811 C 0 0 0 0 0 0 1.1961 3.6187 -2.3518 C 0 0 0 0 0 0 1.8467 2.7812 -3.2829 C 0 0 0 0 0 0 2.6271 3.3353 -4.3152 C 0 0 0 0 0 0 0.3267 3.0472 -1.2364 C 0 0 1 0 0 0 0.2069 3.8142 -0.4677 H 0 0 0 0 0 0 -1.0479 2.6051 -1.7873 C 0 0 1 0 0 0 -1.1797 2.8551 -2.8381 H 0 0 0 0 0 0 -0.9840 1.0932 -1.6710 C 0 0 0 0 0 0 -1.7379 0.3106 -2.2542 O 0 0 0 0 0 0 0.2053 0.7261 -0.7930 C 0 0 0 0 0 0 0.4682 -0.3948 -0.3567 O 0 0 0 0 0 0 0.8906 1.8611 -0.5798 N 0 0 0 0 0 0 2.0509 1.9750 0.3083 C 0 0 0 0 0 0 3.3547 1.5122 -0.3662 C 0 0 0 0 0 0 4.5533 1.5439 0.5890 C 0 0 0 0 0 0 5.7106 1.1500 -0.1156 O 0 0 0 0 0 0 -2.2016 3.1459 -0.9279 C 0 0 0 0 0 0 -2.4102 2.6756 0.1926 O 0 0 0 0 0 0 -2.9840 4.2980 -1.4666 C 0 0 0 0 0 0 -2.5264 5.0923 -2.5460 C 0 0 0 0 0 0 -3.2888 6.1832 -3.0090 C 0 0 0 0 0 0 -4.5231 6.5105 -2.3970 C 0 0 0 0 0 0 -4.9686 5.7286 -1.3148 C 0 0 0 0 0 0 -4.2088 4.6379 -0.8504 C 0 0 0 0 0 0 -5.3298 7.5572 -2.7849 O 0 0 0 0 0 0 -4.9216 8.3435 -3.8947 C 0 0 0 0 0 0 4.0051 7.2924 -5.1142 H 0 0 0 0 0 0 3.8801 6.8543 -6.8187 H 0 0 0 0 0 0 2.4225 7.0245 -5.8603 H 0 0 0 0 0 0 5.0535 3.8202 -5.5707 H 0 0 0 0 0 0 3.9647 3.8739 -6.9646 H 0 0 0 0 0 0 5.2011 5.1132 -6.7447 H 0 0 0 0 0 0 2.1926 6.6410 -3.5725 H 0 0 0 0 0 0 0.8368 5.6807 -1.7851 H 0 0 0 0 0 0 1.7633 1.7061 -3.2175 H 0 0 0 0 0 0 3.1065 2.6599 -5.0073 H 0 0 0 0 0 0 2.1570 3.0072 0.6440 H 0 0 0 0 0 0 1.8688 1.3802 1.2057 H 0 0 0 0 0 0 3.2337 0.4985 -0.7522 H 0 0 0 0 0 0 3.5714 2.1473 -1.2253 H 0 0 0 0 0 0 4.7002 2.5466 0.9932 H 0 0 0 0 0 0 4.3918 0.8683 1.4306 H 0 0 0 0 0 0 6.4448 1.1247 0.4808 H 0 0 0 0 0 0 -1.5850 4.8968 -3.0366 H 0 0 0 0 0 0 -2.9015 6.7581 -3.8362 H 0 0 0 0 0 0 -5.9063 5.9704 -0.8354 H 0 0 0 0 0 0 -4.5780 4.0582 -0.0152 H 0 0 0 0 0 0 -3.9740 8.8470 -3.6992 H 0 0 0 0 0 0 -4.8320 7.7405 -4.7993 H 0 0 0 0 0 0 -5.6700 9.1128 -4.0847 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 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 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 14 1 0 0 0 12 23 1 0 0 0 14 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 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 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 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 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03859904 > 10_R_18_7_12_11 > 12_R_14_23_10_13 > 28.7994 > 7.44195e-05 > 1 > 10_R_18_7_12_11 > 12_R_14_23_10_13 > 10_R_18_7_12_11 > 12_R_14_23_10_13 > ZINC03859904-1093 $$$$ ZINC03859905 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -4.8092 -3.0374 4.1433 C 0 0 0 0 0 0 -3.6822 -2.1618 4.4570 N 0 0 0 0 0 0 -3.5435 -1.8459 5.8769 C 0 0 0 0 0 0 -2.8393 -1.6764 3.5075 C 0 0 0 0 0 0 -2.8268 -2.2168 2.1995 C 0 0 0 0 0 0 -1.9555 -1.7139 1.2144 C 0 0 0 0 0 0 -1.0764 -0.6546 1.5126 C 0 0 0 0 0 0 -1.0709 -0.1163 2.8168 C 0 0 0 0 0 0 -1.9458 -0.6182 3.7987 C 0 0 0 0 0 0 -0.1215 -0.1401 0.4390 C 0 0 2 0 0 0 -0.4212 -0.4970 -0.5481 H 0 0 0 0 0 0 1.3069 -0.5350 0.6998 C 0 0 0 0 0 0 3.7607 -0.2908 1.1068 H 0 0 0 0 0 0 2.0987 0.5418 0.8100 C 0 0 0 0 0 0 3.4327 0.5886 0.9900 O 0 0 0 0 0 0 1.2894 1.7287 0.6306 C 0 0 0 0 0 0 1.6660 2.8984 0.6369 O 0 0 0 0 0 0 0.0232 1.3174 0.4075 N 0 0 0 0 0 0 -1.0943 2.1829 0.0221 C 0 0 0 0 0 0 -1.6758 2.9685 1.2119 C 0 0 0 0 0 0 -2.7985 3.9235 0.7908 C 0 0 0 0 0 0 -3.2980 4.5801 1.9359 O 0 0 0 0 0 0 1.7001 -1.9617 0.7090 C 0 0 0 0 0 0 1.1762 -2.7547 -0.0728 O 0 0 0 0 0 0 2.7776 -2.4015 1.6431 C 0 0 0 0 0 0 2.9846 -1.7749 2.8943 C 0 0 0 0 0 0 4.0203 -2.2021 3.7484 C 0 0 0 0 0 0 4.8677 -3.2721 3.3700 C 0 0 0 0 0 0 4.6503 -3.9015 2.1293 C 0 0 0 0 0 0 3.6155 -3.4760 1.2743 C 0 0 0 0 0 0 5.9039 -3.7522 4.1398 O 0 0 0 0 0 0 6.1372 -3.1474 5.4032 C 0 0 0 0 0 0 -4.4595 -4.0500 3.9385 H 0 0 0 0 0 0 -5.5297 -3.0894 4.9604 H 0 0 0 0 0 0 -5.3487 -2.6751 3.2671 H 0 0 0 0 0 0 -3.8931 -0.8324 6.0777 H 0 0 0 0 0 0 -4.1134 -2.5290 6.5079 H 0 0 0 0 0 0 -2.5012 -1.9197 6.1900 H 0 0 0 0 0 0 -3.4761 -3.0357 1.9312 H 0 0 0 0 0 0 -1.9611 -2.1577 0.2292 H 0 0 0 0 0 0 -0.4041 0.6934 3.0756 H 0 0 0 0 0 0 -1.9227 -0.1648 4.7776 H 0 0 0 0 0 0 -0.7491 2.8778 -0.7456 H 0 0 0 0 0 0 -1.8772 1.5793 -0.4386 H 0 0 0 0 0 0 -2.0646 2.2761 1.9581 H 0 0 0 0 0 0 -0.8857 3.5404 1.7013 H 0 0 0 0 0 0 -2.4270 4.6637 0.0804 H 0 0 0 0 0 0 -3.6085 3.3768 0.3056 H 0 0 0 0 0 0 -3.9742 5.1883 1.6752 H 0 0 0 0 0 0 2.3446 -0.9669 3.2206 H 0 0 0 0 0 0 4.1409 -1.6946 4.6935 H 0 0 0 0 0 0 5.2857 -4.7237 1.8331 H 0 0 0 0 0 0 3.4685 -3.9808 0.3289 H 0 0 0 0 0 0 6.9812 -3.6391 5.8868 H 0 0 0 0 0 0 6.3871 -2.0906 5.2994 H 0 0 0 0 0 0 5.2736 -3.2527 6.0612 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 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 18 1 0 0 0 10 12 1 0 0 0 12 14 2 0 0 0 12 23 1 0 0 0 13 15 1 0 0 0 14 16 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 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 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 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 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03859905 > 10_R_18_12_7_11 > 42.2643 > 6.83e-05 > 1 > 10_R_18_12_7_11 > 10_R_18_12_7_11 > ZINC03859905-1094 $$$$ ZINC03859905 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -3.5981 -4.9476 3.2616 C 0 0 0 0 0 0 -2.9912 -3.6771 3.6524 N 0 0 0 0 0 0 -3.1334 -3.3540 5.0704 C 0 0 0 0 0 0 -2.3310 -2.8750 2.7766 C 0 0 0 0 0 0 -2.4436 -3.0716 1.3801 C 0 0 0 0 0 0 -1.7529 -2.2458 0.4725 C 0 0 0 0 0 0 -0.9328 -1.1970 0.9358 C 0 0 0 0 0 0 -0.8143 -0.9966 2.3272 C 0 0 0 0 0 0 -1.5038 -1.8229 3.2337 C 0 0 0 0 0 0 -0.1845 -0.3335 -0.0845 C 0 0 2 0 0 0 -0.8979 -0.2071 -0.9020 H 0 0 0 0 0 0 1.0846 -0.9704 -0.7094 C 0 0 1 0 0 0 0.8184 -1.4890 -1.6299 H 0 0 0 0 0 0 1.9059 0.2536 -1.0488 C 0 0 0 0 0 0 2.8837 0.2674 -1.7982 O 0 0 0 0 0 0 1.3045 1.4576 -0.3253 C 0 0 0 0 0 0 1.7723 2.5957 -0.3291 O 0 0 0 0 0 0 0.1830 1.0409 0.2904 N 0 0 0 0 0 0 -0.7757 1.9498 0.9349 C 0 0 0 0 0 0 -0.2147 2.6247 2.2047 C 0 0 0 0 0 0 -1.2640 3.4788 2.9257 C 0 0 0 0 0 0 -0.6877 4.0199 4.0944 O 0 0 0 0 0 0 1.9139 -1.9534 0.1489 C 0 0 0 0 0 0 2.1682 -3.0536 -0.3400 O 0 0 0 0 0 0 2.2742 -1.6388 1.5661 C 0 0 0 0 0 0 2.9535 -0.4622 1.9609 C 0 0 0 0 0 0 3.2472 -0.2230 3.3177 C 0 0 0 0 0 0 2.8967 -1.1720 4.3084 C 0 0 0 0 0 0 2.2767 -2.3696 3.9060 C 0 0 0 0 0 0 1.9817 -2.6083 2.5503 C 0 0 0 0 0 0 3.1335 -1.0124 5.6556 O 0 0 0 0 0 0 3.7026 0.2127 6.0941 C 0 0 0 0 0 0 -2.9272 -5.5144 2.6144 H 0 0 0 0 0 0 -3.8175 -5.5803 4.1225 H 0 0 0 0 0 0 -4.5317 -4.7754 2.7247 H 0 0 0 0 0 0 -3.3966 -2.3040 5.2046 H 0 0 0 0 0 0 -3.9178 -3.9416 5.5490 H 0 0 0 0 0 0 -2.1993 -3.5453 5.6003 H 0 0 0 0 0 0 -3.0660 -3.8573 0.9801 H 0 0 0 0 0 0 -1.8593 -2.4308 -0.5865 H 0 0 0 0 0 0 -0.1626 -0.2355 2.7238 H 0 0 0 0 0 0 -1.3619 -1.6445 4.2886 H 0 0 0 0 0 0 -1.0646 2.7181 0.2155 H 0 0 0 0 0 0 -1.6924 1.4121 1.1782 H 0 0 0 0 0 0 0.1727 1.8795 2.8977 H 0 0 0 0 0 0 0.6346 3.2590 1.9465 H 0 0 0 0 0 0 -1.6113 4.2877 2.2810 H 0 0 0 0 0 0 -2.1323 2.8767 3.1982 H 0 0 0 0 0 0 -1.3200 4.5778 4.5240 H 0 0 0 0 0 0 3.2854 0.2709 1.2434 H 0 0 0 0 0 0 3.7541 0.6956 3.5721 H 0 0 0 0 0 0 2.0197 -3.1118 4.6478 H 0 0 0 0 0 0 1.4965 -3.5338 2.2709 H 0 0 0 0 0 0 3.7913 0.1997 7.1803 H 0 0 0 0 0 0 4.7031 0.3561 5.6838 H 0 0 0 0 0 0 3.0752 1.0637 5.8249 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 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 8 41 1 0 0 0 9 42 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 14 1 0 0 0 12 23 1 0 0 0 14 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 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 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 49 1 0 0 0 23 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 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 31 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03859905 > 10_S_18_7_12_11 > 12_R_14_23_10_13 > 38.1176 > 7.17467e-05 > 1 > 10_S_18_7_12_11 > 12_R_14_23_10_13 > 10_S_18_7_12_11 > 12_R_14_23_10_13 > ZINC03859905-1095 $$$$ ZINC03859928 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 0.1502 -0.4093 -0.0425 C 0 0 0 0 0 0 0.1187 1.1187 -0.1033 C 0 0 0 0 0 0 1.4021 1.5758 -0.5047 O 0 0 0 0 0 0 1.6133 2.9375 -0.5745 C 0 0 0 0 0 0 0.6162 3.9194 -0.3560 C 0 0 0 0 0 0 0.9265 5.2944 -0.4392 C 0 0 0 0 0 0 2.2501 5.6908 -0.7393 C 0 0 0 0 0 0 3.2438 4.7212 -0.9663 C 0 0 0 0 0 0 2.9210 3.3557 -0.8839 C 0 0 0 0 0 0 3.8727 2.4075 -1.0958 O 0 0 0 0 0 0 -0.1720 6.3224 -0.1683 C 0 0 1 0 0 0 -1.1530 5.9039 -0.4011 H 0 0 0 0 0 0 -0.1626 6.8234 1.2521 C 0 0 0 0 0 0 -0.0248 8.4366 3.1594 H 0 0 0 0 0 0 0.0172 8.1524 1.2985 C 0 0 0 0 0 0 0.0290 8.9626 2.3744 O 0 0 0 0 0 0 0.1397 8.6490 -0.0558 C 0 0 0 0 0 0 0.3207 9.8101 -0.4149 O 0 0 0 0 0 0 -0.0080 7.5913 -0.8803 N 0 0 0 0 0 0 -0.0544 7.6509 -2.3420 C 0 0 0 0 0 0 -1.4922 7.8427 -2.8517 C 0 0 0 0 0 0 -1.5691 7.9148 -4.3798 C 0 0 0 0 0 0 -2.9295 8.0490 -4.7513 O 0 0 0 0 0 0 -3.1056 8.1442 -6.1546 C 0 0 0 0 0 0 -0.4443 5.9000 2.3752 C 0 0 0 0 0 0 -1.2281 4.9620 2.2274 O 0 0 0 0 0 0 0.2004 6.1583 3.6943 C 0 0 0 0 0 0 1.4988 6.7126 3.7927 C 0 0 0 0 0 0 2.0738 6.9636 5.0532 C 0 0 0 0 0 0 1.3617 6.6574 6.2297 C 0 0 0 0 0 0 0.0754 6.0893 6.1395 C 0 0 0 0 0 0 -0.5000 5.8388 4.8787 C 0 0 0 0 0 0 1.9828 6.9227 7.5855 C 0 0 0 0 0 0 0.3960 -0.8343 -1.0158 H 0 0 0 0 0 0 0.8952 -0.7561 0.6738 H 0 0 0 0 0 0 -0.8179 -0.8071 0.2623 H 0 0 0 0 0 0 -0.6409 1.4415 -0.8170 H 0 0 0 0 0 0 -0.1407 1.5197 0.8781 H 0 0 0 0 0 0 -0.3967 3.6368 -0.1115 H 0 0 0 0 0 0 2.5187 6.7356 -0.7995 H 0 0 0 0 0 0 4.2549 5.0216 -1.2000 H 0 0 0 0 0 0 3.4675 1.5566 -0.9924 H 0 0 0 0 0 0 0.5794 8.4666 -2.6951 H 0 0 0 0 0 0 0.3675 6.7362 -2.7594 H 0 0 0 0 0 0 -2.1213 7.0231 -2.5029 H 0 0 0 0 0 0 -1.9142 8.7572 -2.4319 H 0 0 0 0 0 0 -0.9911 8.7652 -4.7459 H 0 0 0 0 0 0 -1.1482 7.0106 -4.8228 H 0 0 0 0 0 0 -2.5911 9.0169 -6.5593 H 0 0 0 0 0 0 -2.7344 7.2524 -6.6613 H 0 0 0 0 0 0 -4.1664 8.2439 -6.3847 H 0 0 0 0 0 0 2.0719 6.9419 2.9047 H 0 0 0 0 0 0 3.0672 7.3862 5.1130 H 0 0 0 0 0 0 -0.4746 5.8397 7.0359 H 0 0 0 0 0 0 -1.4872 5.4000 4.8238 H 0 0 0 0 0 0 2.5515 6.0529 7.9151 H 0 0 0 0 0 0 2.6570 7.7788 7.5450 H 0 0 0 0 0 0 1.2162 7.1347 8.3314 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 39 1 0 0 0 6 7 1 0 0 0 6 11 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 42 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 15 2 0 0 0 13 25 1 0 0 0 14 16 1 0 0 0 15 17 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 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 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 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 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03859928 > 11_S_19_13_6_12 > 28.2552 > 7.15895e-05 > 1 > 11_S_19_13_6_12 > 11_S_19_13_6_12 > ZINC03859928-1096 $$$$ ZINC03859928 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.2422 -0.4833 0.7295 C 0 0 0 0 0 0 -0.3387 1.0275 0.5119 C 0 0 0 0 0 0 0.9634 1.5222 0.2344 O 0 0 0 0 0 0 1.1263 2.8869 0.1160 C 0 0 0 0 0 0 0.0640 3.8223 0.0674 C 0 0 0 0 0 0 0.3201 5.2089 -0.0315 C 0 0 0 0 0 0 1.6610 5.6560 -0.1005 C 0 0 0 0 0 0 2.7211 4.7321 -0.0681 C 0 0 0 0 0 0 2.4494 3.3581 0.0391 C 0 0 0 0 0 0 3.4651 2.4544 0.0769 O 0 0 0 0 0 0 -0.8710 6.1773 -0.0562 C 0 0 1 0 0 0 -1.5792 5.7559 -0.7719 H 0 0 0 0 0 0 -1.6302 6.3596 1.2878 C 0 0 2 0 0 0 -2.6645 6.0550 1.1298 H 0 0 0 0 0 0 -1.6782 7.8618 1.4877 C 0 0 0 0 0 0 -2.2320 8.4415 2.4235 O 0 0 0 0 0 0 -0.9812 8.5202 0.3018 C 0 0 0 0 0 0 -0.8485 9.7310 0.1268 O 0 0 0 0 0 0 -0.5828 7.5390 -0.5266 N 0 0 0 0 0 0 -0.0888 7.7742 -1.8879 C 0 0 0 0 0 0 -1.2425 7.9987 -2.8809 C 0 0 0 0 0 0 -0.7493 8.2448 -4.3102 C 0 0 0 0 0 0 -1.8813 8.3877 -5.1490 O 0 0 0 0 0 0 -1.5327 8.6435 -6.4991 C 0 0 0 0 0 0 -1.1534 5.6025 2.5466 C 0 0 0 0 0 0 -1.8146 4.6087 2.8547 O 0 0 0 0 0 0 0.0509 6.0142 3.3475 C 0 0 0 0 0 0 1.0440 6.9147 2.8890 C 0 0 0 0 0 0 2.1571 7.2356 3.6893 C 0 0 0 0 0 0 2.3039 6.6575 4.9640 C 0 0 0 0 0 0 1.3335 5.7506 5.4295 C 0 0 0 0 0 0 0.2219 5.4318 4.6262 C 0 0 0 0 0 0 3.5034 6.9993 5.8231 C 0 0 0 0 0 0 0.1524 -0.9818 -0.1561 H 0 0 0 0 0 0 0.4157 -0.7156 1.5672 H 0 0 0 0 0 0 -1.2220 -0.9094 0.9457 H 0 0 0 0 0 0 -1.0100 1.2353 -0.3226 H 0 0 0 0 0 0 -0.7467 1.5017 1.4066 H 0 0 0 0 0 0 -0.9622 3.4919 0.1216 H 0 0 0 0 0 0 1.9017 6.7063 -0.1740 H 0 0 0 0 0 0 3.7445 5.0744 -0.1187 H 0 0 0 0 0 0 3.0877 1.5898 0.1707 H 0 0 0 0 0 0 0.5782 8.6388 -1.8887 H 0 0 0 0 0 0 0.5108 6.9281 -2.2236 H 0 0 0 0 0 0 -1.9060 7.1334 -2.8808 H 0 0 0 0 0 0 -1.8458 8.8519 -2.5663 H 0 0 0 0 0 0 -0.1339 9.1455 -4.3468 H 0 0 0 0 0 0 -0.1362 7.4081 -4.6496 H 0 0 0 0 0 0 -0.9655 9.5707 -6.5921 H 0 0 0 0 0 0 -0.9411 7.8275 -6.9165 H 0 0 0 0 0 0 -2.4376 8.7427 -7.0988 H 0 0 0 0 0 0 0.9907 7.3716 1.9174 H 0 0 0 0 0 0 2.9020 7.9250 3.3180 H 0 0 0 0 0 0 1.4367 5.2926 6.4029 H 0 0 0 0 0 0 -0.5078 4.7299 5.0063 H 0 0 0 0 0 0 4.3282 6.3210 5.6038 H 0 0 0 0 0 0 3.8379 8.0202 5.6362 H 0 0 0 0 0 0 3.2610 6.9146 6.8829 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 39 1 0 0 0 6 7 1 0 0 0 6 11 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 42 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 25 1 0 0 0 15 17 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 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 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 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 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03859928 > 11_R_19_6_13_12 > 13_S_15_25_11_14 > 25.9335 > 9.98367e-05 > 1 > 11_R_19_6_13_12 > 13_S_15_25_11_14 > 11_R_19_6_13_12 > 13_S_15_25_11_14 > ZINC03859928-1097 $$$$ ZINC03859929 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.5473 -5.2616 0.7058 C 0 0 0 0 0 0 -3.5799 -4.0770 0.7169 C 0 0 0 0 0 0 -3.6601 -3.4476 1.9873 O 0 0 0 0 0 0 -2.8271 -2.3759 2.2351 C 0 0 0 0 0 0 -1.9509 -1.7994 1.2829 C 0 0 0 0 0 0 -1.1291 -0.7050 1.6304 C 0 0 0 0 0 0 -1.1738 -0.1917 2.9460 C 0 0 0 0 0 0 -2.0479 -0.7529 3.8945 C 0 0 0 0 0 0 -2.8672 -1.8368 3.5347 C 0 0 0 0 0 0 -3.7130 -2.3941 4.4425 O 0 0 0 0 0 0 -0.1714 -0.1291 0.5903 C 0 0 2 0 0 0 -0.4586 -0.4427 -0.4151 H 0 0 0 0 0 0 1.2593 -0.5214 0.8439 C 0 0 0 0 0 0 3.7057 -0.2674 1.2978 H 0 0 0 0 0 0 2.0385 0.5581 1.0074 C 0 0 0 0 0 0 3.3710 0.6122 1.1966 O 0 0 0 0 0 0 1.2178 1.7435 0.8738 C 0 0 0 0 0 0 1.5820 2.9155 0.9318 O 0 0 0 0 0 0 -0.0423 1.3295 0.6228 N 0 0 0 0 0 0 -1.1616 2.1975 0.2481 C 0 0 0 0 0 0 -1.7575 2.9549 1.4488 C 0 0 0 0 0 0 -2.8889 3.9033 1.0406 C 0 0 0 0 0 0 -3.3905 4.5297 2.2079 O 0 0 0 0 0 0 -4.4428 5.4384 1.9325 C 0 0 0 0 0 0 1.6656 -1.9441 0.7849 C 0 0 0 0 0 0 1.1147 -2.7145 -0.0018 O 0 0 0 0 0 0 2.7839 -2.4063 1.6556 C 0 0 0 0 0 0 3.0047 -1.8544 2.9399 C 0 0 0 0 0 0 4.0817 -2.2973 3.7314 C 0 0 0 0 0 0 4.9446 -3.3033 3.2535 C 0 0 0 0 0 0 4.7233 -3.8665 1.9810 C 0 0 0 0 0 0 3.6465 -3.4231 1.1891 C 0 0 0 0 0 0 6.1033 -3.7790 4.1054 C 0 0 0 0 0 0 -5.5715 -4.9316 0.8807 H 0 0 0 0 0 0 -4.5207 -5.7779 -0.2538 H 0 0 0 0 0 0 -4.2897 -5.9831 1.4814 H 0 0 0 0 0 0 -3.8505 -3.3753 -0.0735 H 0 0 0 0 0 0 -2.5646 -4.4307 0.5288 H 0 0 0 0 0 0 -1.8860 -2.1918 0.2795 H 0 0 0 0 0 0 -0.5454 0.6371 3.2391 H 0 0 0 0 0 0 -2.0900 -0.3561 4.8984 H 0 0 0 0 0 0 -4.1727 -3.1057 4.0174 H 0 0 0 0 0 0 -0.8145 2.9110 -0.5015 H 0 0 0 0 0 0 -1.9380 1.6010 -0.2323 H 0 0 0 0 0 0 -2.1447 2.2485 2.1821 H 0 0 0 0 0 0 -0.9792 3.5301 1.9524 H 0 0 0 0 0 0 -2.5173 4.6535 0.3405 H 0 0 0 0 0 0 -3.6854 3.3480 0.5425 H 0 0 0 0 0 0 -4.7898 5.8893 2.8623 H 0 0 0 0 0 0 -4.1093 6.2415 1.2739 H 0 0 0 0 0 0 -5.2903 4.9328 1.4677 H 0 0 0 0 0 0 2.3465 -1.0935 3.3366 H 0 0 0 0 0 0 4.2388 -1.8654 4.7100 H 0 0 0 0 0 0 5.3761 -4.6428 1.6073 H 0 0 0 0 0 0 3.4856 -3.8669 0.2158 H 0 0 0 0 0 0 6.9892 -3.1752 3.9077 H 0 0 0 0 0 0 5.8643 -3.7016 5.1665 H 0 0 0 0 0 0 6.3428 -4.8211 3.8916 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 39 1 0 0 0 6 7 1 0 0 0 6 11 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 42 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 13 1 0 0 0 13 15 2 0 0 0 13 25 1 0 0 0 14 16 1 0 0 0 15 17 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 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 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 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 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03859929 > 11_R_19_13_6_12 > 29.1058 > 0.000127374 > 1 > 11_R_19_13_6_12 > 11_R_19_13_6_12 > ZINC03859929-1098 $$$$ ZINC03859929 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.7803 -6.2799 -0.4232 C 0 0 0 0 0 0 -3.0060 -4.9647 -0.3230 C 0 0 0 0 0 0 -3.0271 -4.5372 1.0308 O 0 0 0 0 0 0 -2.3373 -3.3895 1.3634 C 0 0 0 0 0 0 -1.6766 -2.5477 0.4347 C 0 0 0 0 0 0 -0.9887 -1.3914 0.8670 C 0 0 0 0 0 0 -0.9574 -1.0858 2.2460 C 0 0 0 0 0 0 -1.6152 -1.9122 3.1743 C 0 0 0 0 0 0 -2.3014 -3.0542 2.7294 C 0 0 0 0 0 0 -2.9374 -3.8665 3.6157 O 0 0 0 0 0 0 -0.2779 -0.5237 -0.1772 C 0 0 2 0 0 0 -0.9728 -0.4934 -1.0193 H 0 0 0 0 0 0 1.0543 -1.0926 -0.7314 C 0 0 1 0 0 0 0.8594 -1.6713 -1.6336 H 0 0 0 0 0 0 1.7966 0.1709 -1.1044 C 0 0 0 0 0 0 2.7927 0.2208 -1.8279 O 0 0 0 0 0 0 1.0879 1.3594 -0.4567 C 0 0 0 0 0 0 1.4728 2.5272 -0.5032 O 0 0 0 0 0 0 -0.0266 0.8922 0.1355 N 0 0 0 0 0 0 -1.0833 1.7601 0.6751 C 0 0 0 0 0 0 -0.6391 2.5660 1.9143 C 0 0 0 0 0 0 -1.7889 3.3667 2.5335 C 0 0 0 0 0 0 -1.2956 4.0469 3.6737 O 0 0 0 0 0 0 -2.2886 4.8262 4.3185 C 0 0 0 0 0 0 1.9163 -1.9719 0.2032 C 0 0 0 0 0 0 2.2180 -3.0947 -0.2004 O 0 0 0 0 0 0 2.2415 -1.5387 1.5964 C 0 0 0 0 0 0 2.8962 -0.3218 1.9042 C 0 0 0 0 0 0 3.1673 0.0261 3.2415 C 0 0 0 0 0 0 2.8171 -0.8497 4.2873 C 0 0 0 0 0 0 2.2182 -2.0882 3.9868 C 0 0 0 0 0 0 1.9478 -2.4344 2.6493 C 0 0 0 0 0 0 3.1075 -0.4726 5.7251 C 0 0 0 0 0 0 -4.8140 -6.1507 -0.1018 H 0 0 0 0 0 0 -3.7920 -6.6490 -1.4489 H 0 0 0 0 0 0 -3.3274 -7.0483 0.2036 H 0 0 0 0 0 0 -3.4707 -4.2158 -0.9661 H 0 0 0 0 0 0 -1.9791 -5.1173 -0.6597 H 0 0 0 0 0 0 -1.6843 -2.7784 -0.6192 H 0 0 0 0 0 0 -0.4031 -0.2386 2.6162 H 0 0 0 0 0 0 -1.5815 -1.6786 4.2286 H 0 0 0 0 0 0 -3.3284 -4.5834 3.1344 H 0 0 0 0 0 0 -1.4008 2.4506 -0.1083 H 0 0 0 0 0 0 -1.9640 1.1660 0.9201 H 0 0 0 0 0 0 -0.2194 1.9098 2.6749 H 0 0 0 0 0 0 0.1594 3.2588 1.6462 H 0 0 0 0 0 0 -2.1844 4.0808 1.8091 H 0 0 0 0 0 0 -2.6023 2.6983 2.8211 H 0 0 0 0 0 0 -1.8563 5.3255 5.1857 H 0 0 0 0 0 0 -2.6835 5.5939 3.6516 H 0 0 0 0 0 0 -3.1150 4.2049 4.6662 H 0 0 0 0 0 0 3.2269 0.3578 1.1346 H 0 0 0 0 0 0 3.6582 0.9642 3.4599 H 0 0 0 0 0 0 1.9631 -2.7791 4.7779 H 0 0 0 0 0 0 1.4841 -3.3877 2.4342 H 0 0 0 0 0 0 3.0387 0.6066 5.8655 H 0 0 0 0 0 0 2.3968 -0.9453 6.4036 H 0 0 0 0 0 0 4.1123 -0.7924 6.0021 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 39 1 0 0 0 6 7 1 0 0 0 6 11 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 42 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 25 1 0 0 0 15 17 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 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 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 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 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 32 55 1 0 0 0 33 56 1 0 0 0 33 57 1 0 0 0 33 58 1 0 0 0 M END > ZINC03859929 > 11_S_19_6_13_12 > 13_R_15_25_11_14 > 25.9839 > 6.76297e-05 > 1 > 11_S_19_6_13_12 > 13_R_15_25_11_14 > 11_S_19_6_13_12 > 13_R_15_25_11_14 > ZINC03859929-1099 $$$$ ZINC03859956 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -6.7974 9.4697 2.4691 C 0 0 0 0 0 0 -6.2300 8.0710 2.7172 C 0 0 0 0 0 0 -4.8958 8.0378 2.2322 O 0 0 0 0 0 0 -4.1790 6.8695 2.3711 C 0 0 0 0 0 0 -2.8474 6.8818 1.9126 C 0 0 0 0 0 0 -2.0378 5.7345 2.0137 C 0 0 0 0 0 0 -2.5512 4.5482 2.5804 C 0 0 0 0 0 0 -3.8852 4.5292 3.0376 C 0 0 0 0 0 0 -4.6940 5.6776 2.9377 C 0 0 0 0 0 0 -1.7908 3.4343 2.6657 N 0 0 0 0 0 0 -1.2297 2.9749 1.3960 C 0 0 0 0 0 0 -1.0149 1.4499 1.4037 C 0 0 2 0 0 0 -2.0012 0.9864 1.4672 H 0 0 0 0 0 0 -0.2180 1.0140 2.6501 C 0 0 0 0 0 0 -0.6999 1.6951 3.8444 N 0 0 0 0 0 0 -1.4339 2.8306 3.8739 C 0 0 0 0 0 0 -1.7474 3.2608 5.0987 N 0 0 0 0 0 0 -1.1297 2.3206 5.9158 C 0 0 0 0 0 0 -0.4910 1.3835 5.1835 C 0 0 0 0 0 0 0.2585 0.2848 5.7801 C 0 0 0 0 0 0 0.8385 -0.5407 5.0709 O 0 0 0 0 0 0 0.2515 0.2680 7.1468 N 0 0 0 0 0 0 -0.3883 1.2063 7.9355 C 0 0 0 0 0 0 -0.3484 1.1397 9.1676 O 0 0 0 0 0 0 -1.0757 2.2246 7.3260 N 0 0 0 0 0 0 -1.7620 3.2367 8.1339 C 0 0 0 0 0 0 0.9974 -0.8222 7.8189 C 0 0 0 0 0 0 2.4651 -0.4359 8.0920 C 0 0 0 0 0 0 3.2452 -1.5517 8.7971 C 0 0 0 0 0 0 4.5766 -1.1269 8.9941 O 0 0 0 0 0 0 -0.3583 0.9609 0.1064 C 0 0 0 0 0 0 -7.8244 9.5441 2.8265 H 0 0 0 0 0 0 -6.2062 10.2265 2.9850 H 0 0 0 0 0 0 -6.7931 9.7087 1.4055 H 0 0 0 0 0 0 -6.8418 7.3301 2.2002 H 0 0 0 0 0 0 -6.2529 7.8501 3.7856 H 0 0 0 0 0 0 -2.4425 7.7853 1.4817 H 0 0 0 0 0 0 -1.0180 5.7762 1.6623 H 0 0 0 0 0 0 -4.2911 3.6295 3.4756 H 0 0 0 0 0 0 -5.7058 5.6157 3.3057 H 0 0 0 0 0 0 -0.2785 3.4834 1.2316 H 0 0 0 0 0 0 -1.8860 3.2497 0.5679 H 0 0 0 0 0 0 -0.2983 -0.0643 2.7880 H 0 0 0 0 0 0 0.8395 1.2543 2.5359 H 0 0 0 0 0 0 -2.5053 2.7694 8.7811 H 0 0 0 0 0 0 -1.0483 3.7664 8.7663 H 0 0 0 0 0 0 -2.2775 3.9809 7.5267 H 0 0 0 0 0 0 0.5145 -1.1056 8.7560 H 0 0 0 0 0 0 0.9680 -1.7382 7.2255 H 0 0 0 0 0 0 2.9630 -0.1914 7.1522 H 0 0 0 0 0 0 2.5015 0.4662 8.7052 H 0 0 0 0 0 0 2.7921 -1.7873 9.7614 H 0 0 0 0 0 0 3.2405 -2.4637 8.1981 H 0 0 0 0 0 0 5.0549 -1.8068 9.4457 H 0 0 0 0 0 0 -0.2496 -0.1242 0.1059 H 0 0 0 0 0 0 0.6333 1.3948 -0.0260 H 0 0 0 0 0 0 -0.9583 1.2313 -0.7631 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 16 1 0 0 0 10 11 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 14 1 0 0 0 12 31 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 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 25 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 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03859956 > 12_S_11_14_31_13 > -1.38436 > 0.000104275 > 1 > 12_S_11_14_31_13 > 12_S_11_14_31_13 > ZINC03859956-1100 $$$$ ZINC03859956 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -6.7280 9.4994 2.5297 C 0 0 0 0 0 0 -6.2236 8.0609 2.6548 C 0 0 0 0 0 0 -4.8079 8.0718 2.5331 O 0 0 0 0 0 0 -4.1353 6.8716 2.5588 C 0 0 0 0 0 0 -2.7473 6.9186 2.3242 C 0 0 0 0 0 0 -1.9729 5.7437 2.3323 C 0 0 0 0 0 0 -2.5828 4.4998 2.5908 C 0 0 0 0 0 0 -3.9732 4.4399 2.8172 C 0 0 0 0 0 0 -4.7461 5.6171 2.8031 C 0 0 0 0 0 0 -1.8451 3.3718 2.6190 N 0 0 0 0 0 0 -1.2534 2.9124 1.3607 C 0 0 0 0 0 0 -1.0544 1.3837 1.3449 C 0 0 2 0 0 0 -2.0447 0.9237 1.3727 H 0 0 0 0 0 0 -0.2823 0.9238 2.5991 C 0 0 0 0 0 0 -0.7441 1.6307 3.8081 N 0 0 0 0 0 0 -1.4599 2.7718 3.7556 C 0 0 0 0 0 0 -1.1285 2.2934 5.8738 C 0 0 0 0 0 0 -0.5291 1.3446 5.1318 C 0 0 0 0 0 0 0.2167 0.2373 5.7924 C 0 0 0 0 0 0 0.7642 -0.6202 5.0996 O 0 0 0 0 0 0 0.2309 0.2811 7.1578 N 0 0 0 0 0 0 -0.3869 1.2524 7.9188 C 0 0 0 0 0 0 -0.3345 1.2416 9.1470 O 0 0 0 0 0 0 -1.0713 2.2559 7.2846 N 0 0 0 0 0 0 -1.7294 3.2983 8.0824 C 0 0 0 0 0 0 0.9945 -0.7772 7.8611 C 0 0 0 0 0 0 2.4658 -0.3704 8.0771 C 0 0 0 0 0 0 3.2831 -1.4393 8.8122 C 0 0 0 0 0 0 4.6063 -0.9676 8.9317 O 0 0 0 0 0 0 -0.3725 0.9144 0.0538 C 0 0 0 0 0 0 -7.8138 9.5428 2.6167 H 0 0 0 0 0 0 -6.3040 10.1325 3.3094 H 0 0 0 0 0 0 -6.4527 9.9275 1.5655 H 0 0 0 0 0 0 -6.6700 7.4469 1.8708 H 0 0 0 0 0 0 -6.5202 7.6520 3.6217 H 0 0 0 0 0 0 -2.2765 7.8715 2.1270 H 0 0 0 0 0 0 -0.9116 5.8121 2.1400 H 0 0 0 0 0 0 -4.4631 3.4919 2.9879 H 0 0 0 0 0 0 -5.8088 5.5334 2.9747 H 0 0 0 0 0 0 -0.2948 3.4149 1.2194 H 0 0 0 0 0 0 -1.8866 3.2099 0.5220 H 0 0 0 0 0 0 -0.3952 -0.1518 2.7470 H 0 0 0 0 0 0 0.7847 1.1279 2.4916 H 0 0 0 0 0 0 -2.4495 2.8554 8.7739 H 0 0 0 0 0 0 -0.9948 3.8422 8.6802 H 0 0 0 0 0 0 -2.2667 4.0295 7.4800 H 0 0 0 0 0 0 0.5393 -1.0194 8.8238 H 0 0 0 0 0 0 0.9571 -1.7209 7.3125 H 0 0 0 0 0 0 2.9390 -0.1680 7.1146 H 0 0 0 0 0 0 2.5134 0.5594 8.6468 H 0 0 0 0 0 0 2.8717 -1.6315 9.8046 H 0 0 0 0 0 0 3.2801 -2.3819 8.2623 H 0 0 0 0 0 0 5.1259 -1.6064 9.4006 H 0 0 0 0 0 0 -0.2693 -0.1714 0.0328 H 0 0 0 0 0 0 0.6244 1.3438 -0.0539 H 0 0 0 0 0 0 -0.9515 1.2025 -0.8247 H 0 0 0 0 0 0 -1.7135 3.1848 5.0123 N 0 3 0 0 0 0 -2.2314 4.0220 5.2465 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 16 1 0 0 0 10 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 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 57 2 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 17 57 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 26 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 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 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03859956 > 12_S_11_14_30_13 > 24.8079 > 6.70865e-05 > 1 > 12_S_11_14_30_13 > 12_S_11_14_30_13 > ZINC03859956-1101 $$$$ ZINC03859957 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -3.8902 5.7278 -0.7001 C 0 0 0 0 0 0 -2.5377 5.0497 -0.9247 C 0 0 0 0 0 0 -2.2794 4.1929 0.1778 O 0 0 0 0 0 0 -1.1120 3.4614 0.1788 C 0 0 0 0 0 0 -0.1269 3.5259 -0.8375 C 0 0 0 0 0 0 1.0387 2.7399 -0.7515 C 0 0 0 0 0 0 1.2402 1.8749 0.3454 C 0 0 0 0 0 0 0.2616 1.8121 1.3582 C 0 0 0 0 0 0 -0.9027 2.5984 1.2719 C 0 0 0 0 0 0 2.3646 1.1328 0.4438 N 0 0 0 0 0 0 3.6090 1.8999 0.4372 C 0 0 0 0 0 0 4.7109 1.1752 1.2327 C 0 0 1 0 0 0 4.3921 1.1533 2.2766 H 0 0 0 0 0 0 4.8564 -0.2871 0.7637 C 0 0 0 0 0 0 3.5526 -0.9098 0.5769 N 0 0 0 0 0 0 2.3747 -0.2637 0.4226 C 0 0 0 0 0 0 1.3166 -1.0621 0.2614 N 0 0 0 0 0 0 1.8873 -2.3295 0.2975 C 0 0 0 0 0 0 3.2242 -2.2569 0.4709 C 0 0 0 0 0 0 4.0827 -3.4336 0.5241 C 0 0 0 0 0 0 5.3019 -3.3180 0.6696 O 0 0 0 0 0 0 3.4235 -4.6243 0.3981 N 0 0 0 0 0 0 2.0561 -4.7456 0.2325 C 0 0 0 0 0 0 1.5197 -5.8535 0.1373 O 0 0 0 0 0 0 1.2935 -3.6073 0.1732 N 0 0 0 0 0 0 -0.1575 -3.7016 -0.0104 C 0 0 0 0 0 0 4.2355 -5.8628 0.4585 C 0 0 0 0 0 0 4.3772 -6.3913 1.9001 C 0 0 0 0 0 0 5.2054 -7.6794 1.9753 C 0 0 0 0 0 0 5.3017 -8.0850 3.3237 O 0 0 0 0 0 0 6.0454 1.9293 1.1741 C 0 0 0 0 0 0 -3.8846 6.3131 0.2196 H 0 0 0 0 0 0 -4.1333 6.3985 -1.5242 H 0 0 0 0 0 0 -4.6878 4.9887 -0.6217 H 0 0 0 0 0 0 -1.7571 5.8074 -1.0092 H 0 0 0 0 0 0 -2.5637 4.4780 -1.8537 H 0 0 0 0 0 0 -0.2409 4.1688 -1.6959 H 0 0 0 0 0 0 1.7738 2.7981 -1.5399 H 0 0 0 0 0 0 0.3988 1.1540 2.2033 H 0 0 0 0 0 0 -1.6465 2.5372 2.0522 H 0 0 0 0 0 0 3.9267 2.0389 -0.5972 H 0 0 0 0 0 0 3.4455 2.8943 0.8574 H 0 0 0 0 0 0 5.3866 -0.3365 -0.1878 H 0 0 0 0 0 0 5.4318 -0.8586 1.4922 H 0 0 0 0 0 0 -0.3921 -4.2273 -0.9369 H 0 0 0 0 0 0 -0.6102 -4.2526 0.8150 H 0 0 0 0 0 0 -0.6399 -2.7251 -0.0570 H 0 0 0 0 0 0 3.8073 -6.6419 -0.1750 H 0 0 0 0 0 0 5.2276 -5.7000 0.0328 H 0 0 0 0 0 0 4.8436 -5.6301 2.5277 H 0 0 0 0 0 0 3.3889 -6.5784 2.3236 H 0 0 0 0 0 0 4.7373 -8.4721 1.3895 H 0 0 0 0 0 0 6.2067 -7.5182 1.5729 H 0 0 0 0 0 0 5.7960 -8.8903 3.3702 H 0 0 0 0 0 0 5.9393 2.9447 1.5573 H 0 0 0 0 0 0 6.8056 1.4293 1.7752 H 0 0 0 0 0 0 6.4202 1.9968 0.1522 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 16 1 0 0 0 10 11 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 14 1 0 0 0 12 31 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 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 25 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 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M END > ZINC03859957 > 12_R_11_14_31_13 > -1.22412 > 9.44648e-05 > 1 > 12_R_11_14_31_13 > 12_R_11_14_31_13 > ZINC03859957-1102 $$$$ ZINC03859957 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -3.9823 5.5235 -0.6732 C 0 0 0 0 0 0 -2.6255 4.8636 -0.9241 C 0 0 0 0 0 0 -2.3278 4.0200 0.1801 O 0 0 0 0 0 0 -1.1228 3.3556 0.1940 C 0 0 0 0 0 0 -0.1817 3.3817 -0.8642 C 0 0 0 0 0 0 1.0249 2.6627 -0.7622 C 0 0 0 0 0 0 1.3058 1.9034 0.3929 C 0 0 0 0 0 0 0.3782 1.8880 1.4547 C 0 0 0 0 0 0 -0.8273 2.6059 1.3488 C 0 0 0 0 0 0 2.4526 1.1985 0.4885 N 0 0 0 0 0 0 3.7177 1.9345 0.4277 C 0 0 0 0 0 0 4.8357 1.2193 1.2119 C 0 0 1 0 0 0 4.5534 1.2278 2.2671 H 0 0 0 0 0 0 4.9555 -0.2523 0.7645 C 0 0 0 0 0 0 3.6298 -0.8679 0.5701 N 0 0 0 0 0 0 2.5011 -0.1422 0.4399 C 0 0 0 0 0 0 1.9508 -2.2627 0.2702 C 0 0 0 0 0 0 3.2821 -2.1889 0.4498 C 0 0 0 0 0 0 4.1021 -3.4318 0.4898 C 0 0 0 0 0 0 5.3206 -3.3472 0.6429 O 0 0 0 0 0 0 3.3992 -4.5952 0.3529 N 0 0 0 0 0 0 2.0330 -4.6709 0.1739 C 0 0 0 0 0 0 1.4545 -5.7499 0.0635 O 0 0 0 0 0 0 1.3060 -3.5105 0.1221 N 0 0 0 0 0 0 -0.1483 -3.5767 -0.0703 C 0 0 0 0 0 0 4.1648 -5.8622 0.4335 C 0 0 0 0 0 0 4.2625 -6.3774 1.8833 C 0 0 0 0 0 0 5.0397 -7.6938 2.0021 C 0 0 0 0 0 0 5.0811 -8.0516 3.3651 O 0 0 0 0 0 0 6.1737 1.9598 1.0944 C 0 0 0 0 0 0 -3.9643 6.1190 0.2399 H 0 0 0 0 0 0 -4.2549 6.1835 -1.4969 H 0 0 0 0 0 0 -4.7687 4.7756 -0.5693 H 0 0 0 0 0 0 -1.8593 5.6327 -1.0352 H 0 0 0 0 0 0 -2.6659 4.2836 -1.8473 H 0 0 0 0 0 0 -0.3626 3.9492 -1.7648 H 0 0 0 0 0 0 1.7276 2.7001 -1.5824 H 0 0 0 0 0 0 0.5851 1.3425 2.3644 H 0 0 0 0 0 0 -1.5343 2.5967 2.1666 H 0 0 0 0 0 0 4.0097 2.0471 -0.6179 H 0 0 0 0 0 0 3.5799 2.9432 0.8231 H 0 0 0 0 0 0 5.4898 -0.3251 -0.1845 H 0 0 0 0 0 0 5.5161 -0.8325 1.4999 H 0 0 0 0 0 0 -0.3892 -4.1007 -0.9978 H 0 0 0 0 0 0 -0.6170 -4.1284 0.7475 H 0 0 0 0 0 0 -0.6233 -2.5977 -0.1183 H 0 0 0 0 0 0 3.7190 -6.6342 -0.1973 H 0 0 0 0 0 0 5.1701 -5.7421 0.0239 H 0 0 0 0 0 0 4.7464 -5.6271 2.5110 H 0 0 0 0 0 0 3.2614 -6.5243 2.2927 H 0 0 0 0 0 0 4.5548 -8.4865 1.4297 H 0 0 0 0 0 0 6.0570 -7.5839 1.6228 H 0 0 0 0 0 0 5.5417 -8.8743 3.4596 H 0 0 0 0 0 0 6.0899 2.9846 1.4590 H 0 0 0 0 0 0 6.9504 1.4689 1.6823 H 0 0 0 0 0 0 6.5195 2.0054 0.0610 H 0 0 0 0 0 0 1.4622 -0.9821 0.2661 N 0 3 0 0 0 0 0.5013 -0.6875 0.1475 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 16 1 0 0 0 10 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 1 0 0 0 12 14 1 0 0 0 12 30 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 57 2 0 0 0 17 24 1 0 0 0 17 18 2 0 0 0 17 57 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 26 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 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 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 57 58 1 0 0 0 M CHG 1 57 1 M END > ZINC03859957 > 12_R_11_14_30_13 > 24.56 > 8.439e-05 > 1 > 12_R_11_14_30_13 > 12_R_11_14_30_13 > ZINC03859957-1103 $$$$ ZINC03860072 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.0723 -0.4269 4.8270 C 0 0 0 0 0 0 4.2504 0.7669 4.3279 C 0 0 0 0 0 0 4.1566 0.8164 2.7967 C 0 0 0 0 0 0 3.3307 2.0142 2.2993 C 0 0 0 0 0 0 3.2420 2.0332 0.8390 N 0 0 0 0 0 0 2.1331 1.3810 0.1398 C 0 0 2 0 0 0 2.1385 0.3151 0.3750 H 0 0 0 0 0 0 2.5747 1.5862 -1.2854 C 0 0 0 0 0 0 3.9789 2.3521 -3.2091 H 0 0 0 0 0 0 3.7231 2.2775 -1.3451 C 0 0 0 0 0 0 4.4509 2.6073 -2.4294 O 0 0 0 0 0 0 4.1457 2.5873 0.0044 C 0 0 0 0 0 0 5.1455 3.2119 0.3512 O 0 0 0 0 0 0 1.8275 0.9599 -2.4002 C 0 0 0 0 0 0 1.2826 -0.1336 -2.2466 O 0 0 0 0 0 0 1.7920 1.6547 -3.7187 C 0 0 0 0 0 0 1.7845 3.0666 -3.8163 C 0 0 0 0 0 0 1.7707 3.6946 -5.0764 C 0 0 0 0 0 0 1.7572 2.9201 -6.2532 C 0 0 0 0 0 0 1.7472 1.5139 -6.1636 C 0 0 0 0 0 0 1.7616 0.8857 -4.9032 C 0 0 0 0 0 0 1.7370 3.5963 -7.6084 C 0 0 0 0 0 0 0.7576 1.9849 0.4238 C 0 0 0 0 0 0 0.6033 3.3552 0.7361 C 0 0 0 0 0 0 -0.6775 3.8861 0.9740 C 0 0 0 0 0 0 -1.8069 3.0536 0.8911 C 0 0 0 0 0 0 -1.6792 1.6889 0.5705 C 0 0 0 0 0 0 -0.3855 1.1599 0.3408 C 0 0 0 0 0 0 -2.8474 0.9583 0.5011 O 0 0 0 0 0 0 -2.7582 -0.3986 0.0905 C 0 0 0 0 0 0 -3.0514 3.5555 1.1135 O 0 0 0 0 0 0 4.6315 -1.3722 4.5091 H 0 0 0 0 0 0 6.0942 -0.3888 4.4482 H 0 0 0 0 0 0 5.1238 -0.4353 5.9161 H 0 0 0 0 0 0 4.6987 1.6906 4.6971 H 0 0 0 0 0 0 3.2486 0.7182 4.7570 H 0 0 0 0 0 0 3.7149 -0.1116 2.4311 H 0 0 0 0 0 0 5.1623 0.8680 2.3756 H 0 0 0 0 0 0 3.7757 2.9481 2.6481 H 0 0 0 0 0 0 2.3280 1.9771 2.7265 H 0 0 0 0 0 0 1.7787 3.6832 -2.9279 H 0 0 0 0 0 0 1.7637 4.7741 -5.1355 H 0 0 0 0 0 0 1.7250 0.9106 -7.0602 H 0 0 0 0 0 0 1.7513 -0.1946 -4.8488 H 0 0 0 0 0 0 0.7089 3.7752 -7.9240 H 0 0 0 0 0 0 2.2575 4.5539 -7.5743 H 0 0 0 0 0 0 2.2245 2.9763 -8.3615 H 0 0 0 0 0 0 1.4588 4.0124 0.7977 H 0 0 0 0 0 0 -0.7971 4.9319 1.2171 H 0 0 0 0 0 0 -0.2486 0.1192 0.0879 H 0 0 0 0 0 0 -3.7591 -0.8276 0.0429 H 0 0 0 0 0 0 -2.3142 -0.4877 -0.9022 H 0 0 0 0 0 0 -2.1794 -0.9920 0.7996 H 0 0 0 0 0 0 -3.6770 2.8509 1.0108 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 8 1 0 0 0 8 10 2 0 0 0 8 14 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 14 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 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 22 45 1 0 0 0 22 46 1 0 0 0 22 47 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03860072 > 6_S_5_8_23_7 > 31.351 > 5.96589e-05 > 1 > 6_S_5_8_23_7 > 6_S_5_8_23_7 > ZINC03860072-1104 $$$$ ZINC03860072 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.8539 0.9838 5.2445 C 0 0 0 0 0 0 4.1153 1.8699 4.2350 C 0 0 0 0 0 0 4.1347 1.2851 2.8160 C 0 0 0 0 0 0 3.3915 2.1772 1.8061 C 0 0 0 0 0 0 3.3963 1.5956 0.4595 N 0 0 0 0 0 0 2.2851 0.7498 0.0030 C 0 0 2 0 0 0 2.2013 -0.0543 0.7363 H 0 0 0 0 0 0 2.7747 0.1104 -1.3264 C 0 0 2 0 0 0 2.9244 -0.9543 -1.1492 H 0 0 0 0 0 0 4.1621 0.6876 -1.5275 C 0 0 0 0 0 0 4.9300 0.3983 -2.4470 O 0 0 0 0 0 0 4.4592 1.6267 -0.3634 C 0 0 0 0 0 0 5.5025 2.2580 -0.1980 O 0 0 0 0 0 0 1.8978 0.2102 -2.5938 C 0 0 0 0 0 0 1.2675 -0.8073 -2.8893 O 0 0 0 0 0 0 1.7849 1.4621 -3.4188 C 0 0 0 0 0 0 2.1751 2.7486 -2.9720 C 0 0 0 0 0 0 2.0179 3.8803 -3.7949 C 0 0 0 0 0 0 1.4607 3.7499 -5.0807 C 0 0 0 0 0 0 1.0548 2.4811 -5.5346 C 0 0 0 0 0 0 1.2130 1.3517 -4.7088 C 0 0 0 0 0 0 1.2878 4.9679 -5.9641 C 0 0 0 0 0 0 0.9026 1.4168 -0.0396 C 0 0 0 0 0 0 0.7378 2.8214 0.0082 C 0 0 0 0 0 0 -0.5485 3.3885 -0.0400 C 0 0 0 0 0 0 -1.6769 2.5580 -0.1419 C 0 0 0 0 0 0 -1.5414 1.1587 -0.1976 C 0 0 0 0 0 0 -0.2438 0.5950 -0.1332 C 0 0 0 0 0 0 -2.7060 0.4285 -0.3118 O 0 0 0 0 0 0 -2.5928 -0.9640 -0.5686 C 0 0 0 0 0 0 -2.9256 3.0945 -0.1947 O 0 0 0 0 0 0 4.4026 -0.0067 5.3083 H 0 0 0 0 0 0 5.9015 0.8582 4.9682 H 0 0 0 0 0 0 4.8264 1.4246 6.2416 H 0 0 0 0 0 0 4.5703 2.8616 4.2289 H 0 0 0 0 0 0 3.0843 2.0065 4.5643 H 0 0 0 0 0 0 3.6861 0.2909 2.8302 H 0 0 0 0 0 0 5.1708 1.1536 2.4986 H 0 0 0 0 0 0 3.8496 3.1679 1.7733 H 0 0 0 0 0 0 2.3673 2.3272 2.1480 H 0 0 0 0 0 0 2.5895 2.9076 -1.9929 H 0 0 0 0 0 0 2.3227 4.8518 -3.4323 H 0 0 0 0 0 0 0.6177 2.3666 -6.5163 H 0 0 0 0 0 0 0.8903 0.3885 -5.0800 H 0 0 0 0 0 0 0.3216 5.4357 -5.7741 H 0 0 0 0 0 0 2.0701 5.7027 -5.7715 H 0 0 0 0 0 0 1.3364 4.6948 -7.0186 H 0 0 0 0 0 0 1.5860 3.4862 0.0782 H 0 0 0 0 0 0 -0.6729 4.4611 -0.0049 H 0 0 0 0 0 0 -0.1073 -0.4751 -0.1709 H 0 0 0 0 0 0 -3.5864 -1.3834 -0.7267 H 0 0 0 0 0 0 -2.0061 -1.1590 -1.4679 H 0 0 0 0 0 0 -2.1449 -1.4889 0.2760 H 0 0 0 0 0 0 -3.5500 2.3865 -0.2804 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 14 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 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 22 45 1 0 0 0 22 46 1 0 0 0 22 47 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03860072 > 6_R_5_23_8_7 > 8_S_10_14_6_9 > 28.9605 > 8.64127e-05 > 1 > 6_R_5_23_8_7 > 8_S_10_14_6_9 > 6_R_5_23_8_7 > 8_S_10_14_6_9 > ZINC03860072-1105 $$$$ ZINC03860073 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.4450 4.6815 2.0549 C 0 0 0 0 0 0 -2.8201 3.9237 0.8780 C 0 0 0 0 0 0 -1.6993 2.9736 1.3217 C 0 0 0 0 0 0 -1.0812 2.2061 0.1394 C 0 0 0 0 0 0 0.0135 1.3233 0.5484 N 0 0 0 0 0 0 -0.1416 -0.1328 0.5247 C 0 0 1 0 0 0 -0.4130 -0.4503 -0.4839 H 0 0 0 0 0 0 1.2755 -0.5487 0.8137 C 0 0 0 0 0 0 3.7147 -0.3352 1.3229 H 0 0 0 0 0 0 2.0694 0.5179 0.9910 C 0 0 0 0 0 0 3.3976 0.5498 1.2126 O 0 0 0 0 0 0 1.2731 1.7169 0.8324 C 0 0 0 0 0 0 1.6559 2.8826 0.9017 O 0 0 0 0 0 0 1.6569 -1.9788 0.7721 C 0 0 0 0 0 0 1.1079 -2.7448 -0.0203 O 0 0 0 0 0 0 2.7486 -2.4555 1.6684 C 0 0 0 0 0 0 2.9510 -1.9016 2.9549 C 0 0 0 0 0 0 4.0033 -2.3588 3.7712 C 0 0 0 0 0 0 4.8593 -3.3811 3.3160 C 0 0 0 0 0 0 4.6559 -3.9463 2.0414 C 0 0 0 0 0 0 3.6038 -3.4886 1.2248 C 0 0 0 0 0 0 5.9915 -3.8722 4.1944 C 0 0 0 0 0 0 -1.1319 -0.6788 1.5505 C 0 0 0 0 0 0 -1.1731 -0.1685 2.8675 C 0 0 0 0 0 0 -2.0788 -0.6997 3.8033 C 0 0 0 0 0 0 -2.9346 -1.7500 3.4294 C 0 0 0 0 0 0 -2.8994 -2.2858 2.1280 C 0 0 0 0 0 0 -1.9899 -1.7401 1.1888 C 0 0 0 0 0 0 -3.7696 -3.3234 1.8641 O 0 0 0 0 0 0 -3.6993 -3.9409 0.5869 C 0 0 0 0 0 0 -3.8123 -2.2761 4.3256 O 0 0 0 0 0 0 -4.2361 5.3490 1.7122 H 0 0 0 0 0 0 -3.8822 3.9945 2.7803 H 0 0 0 0 0 0 -2.7016 5.2879 2.5735 H 0 0 0 0 0 0 -2.4279 4.6418 0.1563 H 0 0 0 0 0 0 -3.5976 3.3595 0.3613 H 0 0 0 0 0 0 -2.1004 2.2704 2.0510 H 0 0 0 0 0 0 -0.9250 3.5461 1.8352 H 0 0 0 0 0 0 -0.7025 2.9120 -0.6021 H 0 0 0 0 0 0 -1.8513 1.6187 -0.3620 H 0 0 0 0 0 0 2.2972 -1.1281 3.3341 H 0 0 0 0 0 0 4.1467 -1.9252 4.7511 H 0 0 0 0 0 0 5.3035 -4.7349 1.6849 H 0 0 0 0 0 0 3.4563 -3.9340 0.2501 H 0 0 0 0 0 0 6.8918 -3.2850 4.0120 H 0 0 0 0 0 0 5.7319 -3.7848 5.2499 H 0 0 0 0 0 0 6.2171 -4.9195 3.9909 H 0 0 0 0 0 0 -0.5176 0.6355 3.1701 H 0 0 0 0 0 0 -2.1176 -0.3057 4.8085 H 0 0 0 0 0 0 -1.9283 -2.1305 0.1845 H 0 0 0 0 0 0 -2.7089 -4.3584 0.3991 H 0 0 0 0 0 0 -4.4157 -4.7611 0.5431 H 0 0 0 0 0 0 -3.9529 -3.2395 -0.2090 H 0 0 0 0 0 0 -4.2939 -2.9697 3.8950 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 8 1 0 0 0 8 10 2 0 0 0 8 14 1 0 0 0 9 11 1 0 0 0 10 12 1 0 0 0 10 11 1 0 0 0 12 13 2 0 0 0 14 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 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 22 45 1 0 0 0 22 46 1 0 0 0 22 47 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03860073 > 6_R_5_8_23_7 > 31.8908 > 9.79664e-05 > 1 > 6_R_5_8_23_7 > 6_R_5_8_23_7 > ZINC03860073-1106 $$$$ ZINC03860073 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.3164 3.9301 4.1252 C 0 0 0 0 0 0 -1.7429 3.2276 2.8312 C 0 0 0 0 0 0 -0.5806 2.4868 2.1560 C 0 0 0 0 0 0 -1.0140 1.7862 0.8512 C 0 0 0 0 0 0 0.0442 0.9580 0.2560 N 0 0 0 0 0 0 -0.2179 -0.4212 -0.1856 C 0 0 1 0 0 0 -0.9049 -0.3091 -1.0274 H 0 0 0 0 0 0 1.1146 -0.9524 -0.7753 C 0 0 1 0 0 0 0.9246 -1.4454 -1.7281 H 0 0 0 0 0 0 1.8739 0.3311 -1.0239 C 0 0 0 0 0 0 2.8780 0.4353 -1.7305 O 0 0 0 0 0 0 1.1745 1.4623 -0.2726 C 0 0 0 0 0 0 1.5793 2.6223 -0.2011 O 0 0 0 0 0 0 1.9556 -1.9212 0.0871 C 0 0 0 0 0 0 2.2333 -3.0154 -0.4030 O 0 0 0 0 0 0 2.2886 -1.6054 1.5098 C 0 0 0 0 0 0 2.9921 -0.4429 1.9072 C 0 0 0 0 0 0 3.2748 -0.2078 3.2665 C 0 0 0 0 0 0 2.8863 -1.1442 4.2443 C 0 0 0 0 0 0 2.2363 -2.3302 3.8524 C 0 0 0 0 0 0 1.9552 -2.5640 2.4929 C 0 0 0 0 0 0 3.1912 -0.8908 5.7059 C 0 0 0 0 0 0 -0.9446 -1.3730 0.7711 C 0 0 0 0 0 0 -0.9366 -1.1831 2.1711 C 0 0 0 0 0 0 -1.6065 -2.0853 3.0165 C 0 0 0 0 0 0 -2.2816 -3.1878 2.4673 C 0 0 0 0 0 0 -2.2954 -3.4078 1.0773 C 0 0 0 0 0 0 -1.6227 -2.4900 0.2330 C 0 0 0 0 0 0 -2.9758 -4.5243 0.6373 O 0 0 0 0 0 0 -2.9318 -4.8290 -0.7491 C 0 0 0 0 0 0 -2.9280 -4.0721 3.2736 O 0 0 0 0 0 0 -2.1594 4.4486 4.5828 H 0 0 0 0 0 0 -0.9311 3.2167 4.8545 H 0 0 0 0 0 0 -0.5370 4.6690 3.9353 H 0 0 0 0 0 0 -2.1579 3.9649 2.1425 H 0 0 0 0 0 0 -2.5475 2.5254 3.0538 H 0 0 0 0 0 0 -0.1581 1.7686 2.8575 H 0 0 0 0 0 0 0.2164 3.2015 1.9462 H 0 0 0 0 0 0 -1.3185 2.5387 0.1215 H 0 0 0 0 0 0 -1.9008 1.1795 1.0361 H 0 0 0 0 0 0 3.3524 0.2772 1.1890 H 0 0 0 0 0 0 3.8055 0.6893 3.5535 H 0 0 0 0 0 0 1.9514 -3.0676 4.5896 H 0 0 0 0 0 0 1.4538 -3.4790 2.2070 H 0 0 0 0 0 0 3.2007 0.1778 5.9229 H 0 0 0 0 0 0 2.4420 -1.3570 6.3464 H 0 0 0 0 0 0 4.1674 -1.3027 5.9629 H 0 0 0 0 0 0 -0.3931 -0.3673 2.6191 H 0 0 0 0 0 0 -1.5914 -1.9400 4.0869 H 0 0 0 0 0 0 -1.6131 -2.6318 -0.8366 H 0 0 0 0 0 0 -1.9070 -4.9764 -1.0932 H 0 0 0 0 0 0 -3.4764 -5.7554 -0.9317 H 0 0 0 0 0 0 -3.4048 -4.0467 -1.3441 H 0 0 0 0 0 0 -3.3129 -4.7464 2.7299 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 14 1 0 0 0 10 12 1 0 0 0 10 11 2 0 0 0 12 13 2 0 0 0 14 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 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 22 45 1 0 0 0 22 46 1 0 0 0 22 47 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 31 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03860073 > 6_S_5_23_8_7 > 8_R_10_14_6_9 > 28.7646 > 9.66576e-05 > 1 > 6_S_5_23_8_7 > 8_R_10_14_6_9 > 6_S_5_23_8_7 > 8_R_10_14_6_9 > ZINC03860073-1107 $$$$ ZINC03860081 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 5.3407 -3.2254 13.1371 C 0 0 0 0 0 0 5.4653 -2.4207 11.8422 C 0 0 0 0 0 0 4.2281 -1.7664 11.6024 O 0 0 0 0 0 0 4.1059 -0.9930 10.4689 C 0 0 0 0 0 0 2.8547 -0.3868 10.2439 C 0 0 0 0 0 0 2.6371 0.4209 9.1119 C 0 0 0 0 0 0 3.6729 0.6352 8.1800 C 0 0 0 0 0 0 4.9304 0.0337 8.4006 C 0 0 0 0 0 0 5.1473 -0.7752 9.5331 C 0 0 0 0 0 0 3.4637 1.4273 7.1060 N 0 0 0 0 0 0 4.3619 2.5772 7.0068 C 0 0 0 0 0 0 3.6817 3.7416 6.2693 C 0 0 0 0 0 0 3.0770 3.2866 4.9294 C 0 0 0 0 0 0 2.3916 2.0089 5.0760 N 0 0 0 0 0 0 2.5604 1.1226 6.0843 C 0 0 0 0 0 0 1.8183 0.0169 5.9860 N 0 0 0 0 0 0 1.1358 0.2173 4.7912 C 0 0 0 0 0 0 1.4737 1.3974 4.2291 C 0 0 0 0 0 0 0.9249 1.8579 2.9597 C 0 0 0 0 0 0 1.2739 2.9378 2.4771 O 0 0 0 0 0 0 0.0251 1.0037 2.3862 N 0 0 0 0 0 0 -0.3489 -0.2132 2.9255 C 0 0 0 0 0 0 -1.1605 -0.9447 2.3506 O 0 0 0 0 0 0 0.1995 -0.6037 4.1203 N 0 0 0 0 0 0 -0.1750 -1.8887 4.7176 C 0 0 0 0 0 0 -0.5697 1.4095 1.0907 C 0 0 0 0 0 0 0.2660 0.9184 -0.1086 C 0 0 0 0 0 0 -0.3453 1.3219 -1.4556 C 0 0 0 0 0 0 0.4851 0.8520 -2.4955 O 0 0 0 0 0 0 5.1064 -2.5742 13.9793 H 0 0 0 0 0 0 4.5474 -3.9691 13.0581 H 0 0 0 0 0 0 6.2699 -3.7479 13.3640 H 0 0 0 0 0 0 5.7087 -3.0907 11.0160 H 0 0 0 0 0 0 6.2698 -1.6902 11.9405 H 0 0 0 0 0 0 2.0514 -0.5467 10.9475 H 0 0 0 0 0 0 1.6681 0.8717 8.9570 H 0 0 0 0 0 0 5.7344 0.1810 7.6954 H 0 0 0 0 0 0 6.1224 -1.2186 9.6584 H 0 0 0 0 0 0 4.6800 2.9056 7.9982 H 0 0 0 0 0 0 5.2602 2.2738 6.4673 H 0 0 0 0 0 0 2.8862 4.1391 6.9016 H 0 0 0 0 0 0 4.3853 4.5597 6.1120 H 0 0 0 0 0 0 3.8604 3.1620 4.1815 H 0 0 0 0 0 0 2.3805 4.0378 4.5571 H 0 0 0 0 0 0 -1.2508 -1.9297 4.8927 H 0 0 0 0 0 0 0.0906 -2.7098 4.0506 H 0 0 0 0 0 0 0.3192 -2.0686 5.6726 H 0 0 0 0 0 0 -0.6806 2.4943 1.0355 H 0 0 0 0 0 0 -1.5927 1.0400 0.9981 H 0 0 0 0 0 0 0.3611 -0.1682 -0.0721 H 0 0 0 0 0 0 1.2784 1.3200 -0.0416 H 0 0 0 0 0 0 -1.3440 0.8967 -1.5672 H 0 0 0 0 0 0 -0.4379 2.4067 -1.5277 H 0 0 0 0 0 0 0.0994 1.0829 -3.3279 H 0 0 0 0 0 0 1 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 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 24 1 0 0 0 17 18 2 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 26 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 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03860081 > -0.0249689 > 0.000111786 > 1 > ZINC03860081-1108 $$$$ ZINC03860081 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 5.2382 -3.3636 12.9900 C 0 0 0 0 0 0 5.3734 -2.5574 11.6973 C 0 0 0 0 0 0 4.1540 -1.8625 11.4744 O 0 0 0 0 0 0 4.0617 -1.0296 10.3829 C 0 0 0 0 0 0 2.8695 -0.2921 10.2490 C 0 0 0 0 0 0 2.6794 0.5823 9.1632 C 0 0 0 0 0 0 3.6847 0.7230 8.1845 C 0 0 0 0 0 0 4.8879 -0.0010 8.3172 C 0 0 0 0 0 0 5.0756 -0.8742 9.4061 C 0 0 0 0 0 0 3.4922 1.5476 7.1336 N 0 0 0 0 0 0 4.4137 2.6754 6.9681 C 0 0 0 0 0 0 3.7430 3.8544 6.2422 C 0 0 0 0 0 0 3.0885 3.3981 4.9261 C 0 0 0 0 0 0 2.4029 2.1022 5.0902 N 0 0 0 0 0 0 2.6375 1.2790 6.1327 C 0 0 0 0 0 0 1.1632 0.2992 4.8311 C 0 0 0 0 0 0 1.4928 1.4792 4.2754 C 0 0 0 0 0 0 0.8871 1.8912 2.9784 C 0 0 0 0 0 0 1.2028 2.9716 2.4800 O 0 0 0 0 0 0 0.0100 0.9946 2.4370 N 0 0 0 0 0 0 -0.3304 -0.2144 3.0088 C 0 0 0 0 0 0 -1.1229 -0.9841 2.4694 O 0 0 0 0 0 0 0.2363 -0.5642 4.2063 N 0 0 0 0 0 0 -0.1159 -1.8484 4.8250 C 0 0 0 0 0 0 -0.5886 1.3406 1.1256 C 0 0 0 0 0 0 0.2748 0.8334 -0.0466 C 0 0 0 0 0 0 -0.3219 1.1648 -1.4196 C 0 0 0 0 0 0 0.5590 0.6756 -2.4056 O 0 0 0 0 0 0 5.0362 -2.7099 13.8389 H 0 0 0 0 0 0 4.4218 -4.0827 12.9199 H 0 0 0 0 0 0 6.1533 -3.9160 13.2042 H 0 0 0 0 0 0 5.5858 -3.2315 10.8662 H 0 0 0 0 0 0 6.2028 -1.8542 11.7894 H 0 0 0 0 0 0 2.0994 -0.3941 11.0007 H 0 0 0 0 0 0 1.7628 1.1513 9.1025 H 0 0 0 0 0 0 5.6771 0.1011 7.5860 H 0 0 0 0 0 0 6.0087 -1.4135 9.4722 H 0 0 0 0 0 0 4.7831 3.0060 7.9412 H 0 0 0 0 0 0 5.2843 2.3405 6.4015 H 0 0 0 0 0 0 2.9840 4.2897 6.8950 H 0 0 0 0 0 0 4.4664 4.6500 6.0529 H 0 0 0 0 0 0 3.8445 3.2732 4.1486 H 0 0 0 0 0 0 2.3743 4.1436 4.5716 H 0 0 0 0 0 0 -1.1939 -1.9134 4.9875 H 0 0 0 0 0 0 0.1663 -2.6769 4.1717 H 0 0 0 0 0 0 0.3668 -2.0115 5.7877 H 0 0 0 0 0 0 -0.7309 2.4192 1.0299 H 0 0 0 0 0 0 -1.5993 0.9371 1.0339 H 0 0 0 0 0 0 0.4019 -0.2482 0.0276 H 0 0 0 0 0 0 1.2743 1.2674 0.0151 H 0 0 0 0 0 0 -1.3023 0.7010 -1.5413 H 0 0 0 0 0 0 -0.4457 2.2420 -1.5432 H 0 0 0 0 0 0 0.1984 0.8527 -3.2638 H 0 0 0 0 0 0 1.8778 0.1752 5.9941 N 0 3 0 0 0 0 1.8696 -0.5999 6.6446 H 0 0 0 0 0 0 1 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 15 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 11 39 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 42 1 0 0 0 13 43 1 0 0 0 14 17 1 0 0 0 14 15 1 0 0 0 15 54 2 0 0 0 16 23 1 0 0 0 16 17 2 0 0 0 16 54 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 25 1 0 0 0 21 22 2 0 0 0 21 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 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03860081 > 26.7071 > 6.43423e-05 > 1 > ZINC03860081-1109 $$$$ ZINC03864014 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.4691 4.3077 -1.8092 C 0 0 0 0 0 0 -1.0077 3.8563 -1.7193 C 0 0 0 0 0 0 -0.8491 2.4428 -2.0354 N 0 0 0 0 0 0 0.3895 1.8143 -2.0195 C 0 0 0 0 0 0 0.3917 0.4597 -2.3473 N 0 0 0 0 0 0 -0.4580 -0.0064 -2.6006 H 0 0 0 0 0 0 1.5202 -0.3417 -2.3863 C 0 0 0 0 0 0 1.5529 -1.6031 -2.6882 N 0 0 0 0 0 0 0.3257 -2.3117 -3.0011 C 0 0 0 0 0 0 -0.0587 -2.1286 -4.4772 C 0 0 0 0 0 0 2.6778 0.4385 -2.0437 N 0 0 0 0 0 0 2.6735 1.7574 -1.7255 C 0 0 0 0 0 0 1.4845 2.4563 -1.7154 N 0 0 0 0 0 0 3.8994 2.2019 -1.4542 N 0 0 0 0 0 0 4.5924 1.0446 -1.6430 C 0 0 0 0 0 0 3.9385 -0.0501 -1.9931 N 0 0 0 0 0 0 6.3312 1.0038 -1.4188 S 0 0 0 0 0 0 6.7336 2.7105 -0.9396 C 0 0 0 0 0 0 8.2306 2.9527 -0.7300 C 0 0 0 0 0 0 9.0503 2.1657 -1.2067 O 0 0 0 0 0 0 8.6064 4.1727 0.0611 C 0 0 0 0 0 0 7.7199 5.2796 0.0745 C 0 0 0 0 0 0 8.0322 6.4570 0.7778 C 0 0 0 0 0 0 9.2457 6.5563 1.4798 C 0 0 0 0 0 0 10.1438 5.4735 1.4687 C 0 0 0 0 0 0 9.8406 4.2852 0.7684 C 0 0 0 0 0 0 10.8631 3.1579 0.8219 C 0 0 0 0 0 0 9.5906 7.8234 2.2346 C 0 0 0 0 0 0 -2.5552 5.3679 -1.5679 H 0 0 0 0 0 0 -2.8701 4.1686 -2.8137 H 0 0 0 0 0 0 -3.1008 3.7616 -1.1079 H 0 0 0 0 0 0 -0.6223 4.0441 -0.7152 H 0 0 0 0 0 0 -0.3941 4.4470 -2.4024 H 0 0 0 0 0 0 -1.7186 1.9831 -2.2554 H 0 0 0 0 0 0 0.4853 -3.3742 -2.8100 H 0 0 0 0 0 0 -0.4968 -2.0274 -2.3421 H 0 0 0 0 0 0 -0.2617 -1.0879 -4.7286 H 0 0 0 0 0 0 0.7430 -2.4753 -5.1312 H 0 0 0 0 0 0 -0.9494 -2.7088 -4.7203 H 0 0 0 0 0 0 6.3728 3.3809 -1.7189 H 0 0 0 0 0 0 6.1940 2.9487 -0.0233 H 0 0 0 0 0 0 6.7841 5.2542 -0.4643 H 0 0 0 0 0 0 7.3376 7.2848 0.7694 H 0 0 0 0 0 0 11.0780 5.5577 2.0055 H 0 0 0 0 0 0 11.3221 3.0130 -0.1566 H 0 0 0 0 0 0 11.6609 3.3713 1.5333 H 0 0 0 0 0 0 10.3954 2.2216 1.1278 H 0 0 0 0 0 0 10.1883 8.4837 1.6060 H 0 0 0 0 0 0 8.6891 8.3576 2.5358 H 0 0 0 0 0 0 10.1619 7.5946 3.1346 H 0 0 0 0 0 0 1 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 4 13 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 11 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 37 1 0 0 0 10 38 1 0 0 0 10 39 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 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 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 28 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 27 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 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03864014 > 3.62281 > 0.000129989 > 1 > ZINC03864014-1110 $$$$ ZINC03864015 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.2470 -2.8245 1.3447 C 0 0 0 0 0 0 -0.9795 -2.3090 0.6552 C 0 0 0 0 0 0 -0.8276 -0.8665 0.7927 N 0 0 0 0 0 0 0.2500 -0.1795 0.2481 C 0 0 0 0 0 0 0.2684 1.1975 0.4625 N 0 0 0 0 0 0 -0.4501 1.6406 1.0019 H 0 0 0 0 0 0 1.2521 2.0557 0.0010 C 0 0 0 0 0 0 1.2960 3.3391 0.1852 N 0 0 0 0 0 0 0.2346 4.0097 0.9132 C 0 0 0 0 0 0 0.4740 3.9413 2.4292 C 0 0 0 0 0 0 2.2440 1.3076 -0.7222 N 0 0 0 0 0 0 2.2246 -0.0328 -0.9289 C 0 0 0 0 0 0 1.1881 -0.7896 -0.4238 N 0 0 0 0 0 0 3.2796 -0.4365 -1.6341 N 0 0 0 0 0 0 3.8937 0.7666 -1.8106 C 0 0 0 0 0 0 3.3400 1.8531 -1.2981 N 0 0 0 0 0 0 5.4014 0.8859 -2.7049 S 0 0 0 0 0 0 5.7731 -0.8065 -3.2692 C 0 0 1 0 0 0 5.4126 -1.4694 -2.4853 H 0 0 0 0 0 0 5.0398 -1.1123 -4.5881 C 0 0 0 0 0 0 7.2869 -1.0477 -3.3964 C 0 0 0 0 0 0 8.0402 -0.0958 -3.6112 O 0 0 0 0 0 0 7.7928 -2.4535 -3.2901 C 0 0 0 0 0 0 6.9388 -3.5645 -3.0754 C 0 0 0 0 0 0 7.4657 -4.8677 -2.9826 C 0 0 0 0 0 0 8.8521 -5.0837 -3.1035 C 0 0 0 0 0 0 9.7104 -3.9876 -3.3149 C 0 0 0 0 0 0 9.1835 -2.6851 -3.4077 C 0 0 0 0 0 0 9.4176 -6.4849 -2.9999 C 0 0 0 0 0 0 -2.2338 -2.6155 2.4149 H 0 0 0 0 0 0 -3.1452 -2.3772 0.9178 H 0 0 0 0 0 0 -2.3325 -3.9052 1.2247 H 0 0 0 0 0 0 -1.0028 -2.5671 -0.4054 H 0 0 0 0 0 0 -0.1012 -2.8032 1.0754 H 0 0 0 0 0 0 -1.5765 -0.4337 1.3100 H 0 0 0 0 0 0 0.2187 5.0573 0.6081 H 0 0 0 0 0 0 -0.7534 3.6255 0.6532 H 0 0 0 0 0 0 -0.2955 4.4949 2.9682 H 0 0 0 0 0 0 0.4719 2.9185 2.8054 H 0 0 0 0 0 0 1.4359 4.3861 2.6891 H 0 0 0 0 0 0 5.3243 -0.4026 -5.3658 H 0 0 0 0 0 0 5.2632 -2.1138 -4.9557 H 0 0 0 0 0 0 3.9600 -1.0453 -4.4548 H 0 0 0 0 0 0 5.8699 -3.4489 -2.9801 H 0 0 0 0 0 0 6.7982 -5.7014 -2.8172 H 0 0 0 0 0 0 10.7767 -4.1381 -3.4060 H 0 0 0 0 0 0 9.8592 -1.8562 -3.5702 H 0 0 0 0 0 0 9.6667 -6.7136 -1.9635 H 0 0 0 0 0 0 8.6968 -7.2234 -3.3519 H 0 0 0 0 0 0 10.3216 -6.5850 -3.6011 H 0 0 0 0 0 0 1 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 4 13 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 11 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 38 1 0 0 0 10 39 1 0 0 0 10 40 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 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 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 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 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03864015 > 18_S_17_21_20_19 > 7.22591 > 8.94209e-05 > 1 > 18_S_17_21_20_19 > 18_S_17_21_20_19 > ZINC03864015-1111 $$$$ ZINC03866737 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 11.9818 -8.6443 2.8629 C 0 0 0 0 0 0 11.8047 -8.2689 1.3862 C 0 0 0 0 0 0 10.8063 -7.2704 1.2391 O 0 0 0 0 0 0 9.5175 -7.6122 1.0551 C 0 0 0 0 0 0 9.1188 -8.7776 0.9999 O 0 0 0 0 0 0 8.6115 -6.4273 0.9217 C 0 0 0 0 0 0 8.8874 -5.0150 1.0245 C 0 0 0 0 0 0 7.7020 -4.3479 0.8063 C 0 0 0 0 0 0 6.7365 -5.3098 0.5906 N 0 0 0 0 0 0 5.7612 -5.1232 0.4032 H 0 0 0 0 0 0 7.2686 -6.5759 0.6573 C 0 0 0 0 0 0 6.3910 -7.7722 0.4492 C 0 0 0 0 0 0 7.3385 -2.9198 0.7690 C 0 0 0 0 0 0 8.1708 -2.0274 0.9349 O 0 0 0 0 0 0 5.8727 -2.5526 0.5113 C 0 0 0 0 0 0 5.6908 -1.1432 0.5176 O 0 0 0 0 0 0 4.4728 -0.6518 0.2975 C 0 0 0 0 0 0 3.4891 -1.3558 0.0723 O 0 0 0 0 0 0 4.4943 0.8232 0.3159 C 0 0 0 0 0 0 3.4243 1.6472 0.2595 C 0 0 0 0 0 0 1.9844 1.3341 0.2614 C 0 0 0 0 0 0 1.4152 0.4472 1.2012 C 0 0 0 0 0 0 0.0337 0.1820 1.1842 C 0 0 0 0 0 0 -0.7851 0.8080 0.2290 C 0 0 0 0 0 0 -0.2438 1.7010 -0.7150 C 0 0 0 0 0 0 1.1490 1.9618 -0.6879 C 0 0 0 0 0 0 -1.1310 2.2650 -1.6094 O 0 0 0 0 0 0 -0.6128 3.1493 -2.5921 C 0 0 0 0 0 0 -2.1231 0.5636 0.1997 O 0 0 0 0 0 0 10.2375 -4.3939 1.3181 C 0 0 0 0 0 0 12.7754 -9.3818 2.9822 H 0 0 0 0 0 0 12.2428 -7.7708 3.4607 H 0 0 0 0 0 0 11.0665 -9.0722 3.2730 H 0 0 0 0 0 0 11.5747 -9.1512 0.7866 H 0 0 0 0 0 0 12.7414 -7.8682 0.9988 H 0 0 0 0 0 0 6.7465 -8.3709 -0.3901 H 0 0 0 0 0 0 6.3900 -8.4090 1.3346 H 0 0 0 0 0 0 5.3591 -7.4889 0.2420 H 0 0 0 0 0 0 5.2503 -3.0089 1.2821 H 0 0 0 0 0 0 5.5691 -2.9605 -0.4537 H 0 0 0 0 0 0 5.4739 1.2770 0.3585 H 0 0 0 0 0 0 3.6418 2.7051 0.2476 H 0 0 0 0 0 0 2.0358 -0.0360 1.9411 H 0 0 0 0 0 0 -0.3975 -0.5004 1.9015 H 0 0 0 0 0 0 1.6013 2.6397 -1.3945 H 0 0 0 0 0 0 -1.4267 3.4994 -3.2270 H 0 0 0 0 0 0 -0.1510 4.0259 -2.1357 H 0 0 0 0 0 0 0.1143 2.6501 -3.2343 H 0 0 0 0 0 0 -2.4989 1.0665 -0.5101 H 0 0 0 0 0 0 10.6571 -4.8202 2.2292 H 0 0 0 0 0 0 10.9270 -4.5919 0.4975 H 0 0 0 0 0 0 10.1897 -3.3167 1.4605 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 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 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 36 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 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 17 18 2 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 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 29 1 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 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC03866737 > 20.3408 > 8.59712e-05 > 1 > ZINC03866737-1112 $$$$ ZINC03866911 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.8671 3.5976 -4.7544 C 0 0 0 0 0 0 -4.7871 2.2283 -5.1164 O 0 0 0 0 0 0 -3.6969 1.4969 -4.6904 C 0 0 0 0 0 0 -2.6379 2.0330 -3.9171 C 0 0 0 0 0 0 -1.5509 1.2289 -3.5148 C 0 0 0 0 0 0 -1.5171 -0.1271 -3.9045 C 0 0 0 0 0 0 -2.5733 -0.6907 -4.6572 C 0 0 0 0 0 0 -3.6457 0.1326 -5.0483 C 0 0 0 0 0 0 -4.6426 -0.4347 -5.7839 O 0 0 0 0 0 0 -2.6290 -2.0132 -5.0487 O 0 0 0 0 0 0 -1.7206 -2.9185 -4.4366 C 0 0 0 0 0 0 -0.4797 1.8468 -2.7101 C 0 0 0 0 0 0 0.1801 1.3888 -1.6207 C 0 0 0 0 0 0 1.3178 2.1322 -0.9552 C 0 0 0 0 0 0 1.8469 1.2170 0.1567 C 0 0 0 0 0 0 0.8877 0.0500 0.2475 C 0 0 0 0 0 0 0.9792 -0.9253 1.1814 C 0 0 0 0 0 0 0.1032 -2.0811 1.4527 C 0 0 0 0 0 0 -1.3041 -1.9763 1.4656 C 0 0 0 0 0 0 -2.1125 -3.1111 1.7076 C 0 0 0 0 0 0 -1.4912 -4.3452 1.9753 C 0 0 0 0 0 0 -0.0860 -4.4761 1.9888 C 0 0 0 0 0 0 0.7022 -3.3297 1.7216 C 0 0 0 0 0 0 0.4365 -5.7246 2.2596 O 0 0 0 0 0 0 1.8463 -5.8825 2.2623 C 0 0 0 0 0 0 -2.2953 -5.4183 2.2175 O 0 0 0 0 0 0 -3.4928 -3.0967 1.7052 O 0 0 0 0 0 0 -4.1371 -1.9510 1.1651 C 0 0 0 0 0 0 -0.0855 0.1550 -0.8564 C 0 0 0 0 0 0 -0.9755 -0.6559 -1.1004 O 0 0 0 0 0 0 -5.7834 4.0231 -5.1634 H 0 0 0 0 0 0 -4.9009 3.7222 -3.6713 H 0 0 0 0 0 0 -4.0299 4.1668 -5.1603 H 0 0 0 0 0 0 -2.6437 3.0685 -3.6153 H 0 0 0 0 0 0 -0.6705 -0.7276 -3.6123 H 0 0 0 0 0 0 -4.4291 -1.3482 -5.9085 H 0 0 0 0 0 0 -1.9710 -3.9370 -4.7332 H 0 0 0 0 0 0 -0.6949 -2.7266 -4.7536 H 0 0 0 0 0 0 -1.7763 -2.8693 -3.3476 H 0 0 0 0 0 0 -0.1344 2.7901 -3.1071 H 0 0 0 0 0 0 2.0965 2.3753 -1.6793 H 0 0 0 0 0 0 0.9397 3.0671 -0.5393 H 0 0 0 0 0 0 1.9099 1.7406 1.1115 H 0 0 0 0 0 0 2.8419 0.8441 -0.0901 H 0 0 0 0 0 0 1.7843 -0.8204 1.8939 H 0 0 0 0 0 0 -1.7521 -1.0127 1.2825 H 0 0 0 0 0 0 1.7791 -3.3895 1.7135 H 0 0 0 0 0 0 2.2756 -5.6472 1.2876 H 0 0 0 0 0 0 2.3155 -5.2613 3.0262 H 0 0 0 0 0 0 2.0898 -6.9208 2.4872 H 0 0 0 0 0 0 -3.1941 -5.1292 2.1541 H 0 0 0 0 0 0 -5.2089 -2.1371 1.0991 H 0 0 0 0 0 0 -3.9937 -1.0776 1.8024 H 0 0 0 0 0 0 -3.7792 -1.7254 0.1588 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 12 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 29 1 0 0 0 13 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 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 M END > ZINC03866911 > 37.5499 > 0.000118027 > 1 > ZINC03866911-1113 $$$$ ZINC03866912 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 2.3774 -0.9387 2.3883 C 0 0 0 0 0 0 1.6631 -0.5469 1.2250 O 0 0 0 0 0 0 2.1632 0.4991 0.4747 C 0 0 0 0 0 0 3.3429 1.2166 0.7851 C 0 0 0 0 0 0 3.7864 2.2720 -0.0428 C 0 0 0 0 0 0 3.0324 2.6077 -1.1874 C 0 0 0 0 0 0 1.8485 1.9047 -1.5185 C 0 0 0 0 0 0 1.4310 0.8550 -0.6735 C 0 0 0 0 0 0 0.2985 0.1481 -0.9470 O 0 0 0 0 0 0 1.0683 2.1850 -2.6219 O 0 0 0 0 0 0 1.4794 3.2245 -3.4957 C 0 0 0 0 0 0 4.9877 3.0757 0.2535 C 0 0 0 0 0 0 5.5496 3.3453 1.4520 C 0 0 0 0 0 0 5.0709 2.9784 2.8438 C 0 0 0 0 0 0 5.8595 3.8790 3.8074 C 0 0 0 0 0 0 7.0081 4.4458 2.9949 C 0 0 0 0 0 0 8.1437 5.0434 3.4170 C 0 0 0 0 0 0 8.5481 5.3893 4.7931 C 0 0 0 0 0 0 9.9273 5.4110 5.0908 C 0 0 0 0 0 0 10.3916 5.6999 6.3972 C 0 0 0 0 0 0 9.4413 5.9649 7.4055 C 0 0 0 0 0 0 8.0597 5.9494 7.1368 C 0 0 0 0 0 0 7.6198 5.6575 5.8237 C 0 0 0 0 0 0 7.2220 6.2278 8.1990 O 0 0 0 0 0 0 5.8211 6.2268 7.9658 C 0 0 0 0 0 0 9.8359 6.2475 8.6788 O 0 0 0 0 0 0 11.7251 5.7358 6.7512 O 0 0 0 0 0 0 12.6989 5.4909 5.7487 C 0 0 0 0 0 0 6.7555 4.1689 1.5779 C 0 0 0 0 0 0 7.4480 4.5659 0.6402 O 0 0 0 0 0 0 3.3836 -1.2805 2.1419 H 0 0 0 0 0 0 2.4383 -0.1249 3.1123 H 0 0 0 0 0 0 1.8571 -1.7675 2.8682 H 0 0 0 0 0 0 3.9277 0.9450 1.6457 H 0 0 0 0 0 0 3.3788 3.4225 -1.8040 H 0 0 0 0 0 0 0.1898 -0.5116 -0.2777 H 0 0 0 0 0 0 1.5068 4.1876 -2.9845 H 0 0 0 0 0 0 2.4574 3.0161 -3.9314 H 0 0 0 0 0 0 0.7652 3.3072 -4.3149 H 0 0 0 0 0 0 5.4920 3.4636 -0.6223 H 0 0 0 0 0 0 3.9932 3.1100 2.9488 H 0 0 0 0 0 0 5.3168 1.9345 3.0401 H 0 0 0 0 0 0 6.2138 3.3323 4.6823 H 0 0 0 0 0 0 5.2224 4.6983 4.1412 H 0 0 0 0 0 0 8.8489 5.3490 2.6547 H 0 0 0 0 0 0 10.6232 5.1940 4.2954 H 0 0 0 0 0 0 6.5694 5.6627 5.5940 H 0 0 0 0 0 0 5.4732 5.2492 7.6290 H 0 0 0 0 0 0 5.3012 6.4586 8.8953 H 0 0 0 0 0 0 5.5385 6.9840 7.2331 H 0 0 0 0 0 0 9.0637 6.4019 9.2031 H 0 0 0 0 0 0 12.5996 4.4872 5.3333 H 0 0 0 0 0 0 12.6370 6.2251 4.9444 H 0 0 0 0 0 0 13.6930 5.5678 6.1888 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 12 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 29 1 0 0 0 13 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 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 M END > ZINC03866912 > 29.7812 > 8.48547e-05 > 1 > ZINC03866912-1114 $$$$ ZINC03867013 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.5563 -4.0167 0.6455 C 0 0 0 0 0 0 3.8132 -3.3382 -0.5139 C 0 0 0 0 0 0 4.4155 -3.7147 -1.8758 C 0 0 0 0 0 0 2.3190 -3.6288 -0.4578 C 0 0 0 0 0 0 1.8338 -4.9458 -0.6671 C 0 0 0 0 0 0 0.4506 -5.2279 -0.6233 C 0 0 0 0 0 0 -0.4407 -4.1742 -0.3602 C 0 0 0 0 0 0 0.0329 -2.8760 -0.1432 C 0 0 0 0 0 0 1.4107 -2.5777 -0.1915 C 0 0 0 0 0 0 -1.1435 -2.0528 0.1067 C 0 0 0 0 0 0 -1.3291 -0.8045 0.3781 N 0 0 0 0 0 0 -0.2463 0.0026 0.4791 N 0 0 0 0 0 0 -0.2720 1.2992 0.8153 C 0 0 0 0 0 0 -1.2981 1.9580 0.9695 O 0 0 0 0 0 0 1.0828 1.9357 0.9110 C 0 0 0 0 0 0 2.1781 1.2257 1.4522 C 0 0 0 0 0 0 3.4586 1.8225 1.5260 C 0 0 0 0 0 0 3.6230 3.1495 1.0700 C 0 0 0 0 0 0 2.5325 3.8842 0.5487 C 0 0 0 0 0 0 1.2609 3.2658 0.4806 C 0 0 0 0 0 0 2.7787 5.1751 0.1279 O 0 0 0 0 0 0 1.6951 5.9372 -0.3830 C 0 0 0 0 0 0 4.8679 3.7206 1.1265 O 0 0 0 0 0 0 5.0500 4.5512 2.2605 C 0 0 0 0 0 0 4.5737 1.1826 2.0278 O 0 0 0 0 0 0 4.4366 -0.1429 2.5172 C 0 0 0 0 0 0 -2.1835 -3.0744 -0.0213 C 0 0 0 0 0 0 -1.8304 -4.2628 -0.2801 N 0 0 0 0 0 0 -3.4804 -2.6650 0.1553 O 0 0 0 0 0 0 4.1536 -3.6995 1.6078 H 0 0 0 0 0 0 4.4752 -5.1028 0.5946 H 0 0 0 0 0 0 5.6170 -3.7642 0.6340 H 0 0 0 0 0 0 3.9501 -2.2620 -0.3969 H 0 0 0 0 0 0 3.9036 -3.1948 -2.6863 H 0 0 0 0 0 0 5.4699 -3.4419 -1.9270 H 0 0 0 0 0 0 4.3443 -4.7848 -2.0713 H 0 0 0 0 0 0 2.5255 -5.7516 -0.8661 H 0 0 0 0 0 0 0.0851 -6.2313 -0.7877 H 0 0 0 0 0 0 1.7824 -1.5788 -0.0359 H 0 0 0 0 0 0 0.6435 -0.4301 0.3041 H 0 0 0 0 0 0 2.0193 0.2240 1.8189 H 0 0 0 0 0 0 0.4007 3.7898 0.0905 H 0 0 0 0 0 0 2.0526 6.9291 -0.6589 H 0 0 0 0 0 0 1.2723 5.4791 -1.2781 H 0 0 0 0 0 0 0.9105 6.0660 0.3638 H 0 0 0 0 0 0 4.3636 5.3987 2.2526 H 0 0 0 0 0 0 4.9026 3.9912 3.1851 H 0 0 0 0 0 0 6.0664 4.9441 2.2649 H 0 0 0 0 0 0 5.4043 -0.4948 2.8746 H 0 0 0 0 0 0 3.7400 -0.1883 3.3554 H 0 0 0 0 0 0 4.1075 -0.8265 1.7338 H 0 0 0 0 0 0 -3.9841 -3.4527 0.0330 H 0 0 0 0 0 0 1 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 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 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 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 12 40 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 41 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 52 1 0 0 0 M END > ZINC03867013 > 47.8316 > 9.12822e-05 > 1 > ZINC03867013-1115 $$$$ ZINC03867409 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 9.0831 -2.1769 -5.0485 C 0 0 0 0 0 0 8.2190 -1.1427 -4.3428 C 0 0 0 0 0 0 8.6908 -0.6019 -3.1278 C 0 0 0 0 0 0 7.9285 0.3375 -2.4112 C 0 0 0 0 0 0 6.6727 0.7583 -2.9032 C 0 0 0 0 0 0 6.1997 0.2137 -4.1137 C 0 0 0 0 0 0 6.9567 -0.7250 -4.8521 C 0 0 0 0 0 0 6.3931 -1.2354 -6.1203 N 0 3 0 0 0 0 5.1737 -1.3572 -6.1876 O 0 0 0 0 0 0 7.1507 -1.4794 -7.0529 O 0 5 0 0 0 0 5.8295 1.6864 -2.2322 N 0 0 0 0 0 0 6.1089 2.5543 -1.2426 C 0 0 0 0 0 0 7.2180 2.6934 -0.7332 O 0 0 0 0 0 0 4.9468 3.4213 -0.7477 C 0 0 0 0 0 0 3.7783 3.1840 -1.5341 O 0 0 0 0 0 0 2.6465 3.8397 -1.2398 C 0 0 0 0 0 0 2.5517 4.6544 -0.3247 O 0 0 0 0 0 0 1.5742 3.4788 -2.1873 C 0 0 0 0 0 0 0.2716 3.8328 -2.1116 C 0 0 0 0 0 0 -0.4608 4.5671 -1.0638 C 0 0 0 0 0 0 -0.3124 4.2712 0.3058 C 0 0 0 0 0 0 -1.0371 4.9885 1.2741 C 0 0 0 0 0 0 -1.9332 6.0157 0.8895 C 0 0 0 0 0 0 -2.0958 6.3148 -0.4825 C 0 0 0 0 0 0 -1.3576 5.5841 -1.4478 C 0 0 0 0 0 0 -2.9844 7.3214 -0.8022 O 0 0 0 0 0 0 -3.1374 7.6841 -2.1655 C 0 0 0 0 0 0 -2.6754 6.7567 1.7861 O 0 0 0 0 0 0 -2.4942 6.5187 3.1734 C 0 0 0 0 0 0 9.5367 -1.7485 -5.9430 H 0 0 0 0 0 0 9.8884 -2.5316 -4.4046 H 0 0 0 0 0 0 8.4923 -3.0456 -5.3410 H 0 0 0 0 0 0 9.6462 -0.9101 -2.7276 H 0 0 0 0 0 0 8.3277 0.7114 -1.4799 H 0 0 0 0 0 0 5.2403 0.5231 -4.5024 H 0 0 0 0 0 0 4.8765 1.7546 -2.5575 H 0 0 0 0 0 0 5.2405 4.4710 -0.8068 H 0 0 0 0 0 0 4.7582 3.1868 0.3017 H 0 0 0 0 0 0 1.8769 2.8878 -3.0386 H 0 0 0 0 0 0 -0.3554 3.5006 -2.9261 H 0 0 0 0 0 0 0.3611 3.4898 0.6250 H 0 0 0 0 0 0 -0.8854 4.7291 2.3098 H 0 0 0 0 0 0 -1.4626 5.7942 -2.5002 H 0 0 0 0 0 0 -3.8521 8.5035 -2.2401 H 0 0 0 0 0 0 -2.1957 8.0285 -2.5949 H 0 0 0 0 0 0 -3.5254 6.8542 -2.7574 H 0 0 0 0 0 0 -2.7796 5.5012 3.4437 H 0 0 0 0 0 0 -1.4626 6.7000 3.4781 H 0 0 0 0 0 0 -3.1291 7.1998 3.7398 H 0 0 0 0 0 0 1 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 11 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 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 16 1 0 0 0 16 17 2 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 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 28 1 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 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03867409 > 20.6573 > 8.94222e-05 > 1 > ZINC03867409-1116 $$$$ ZINC03867480 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.6987 4.8855 2.5168 C 0 0 0 0 0 0 1.8308 3.4956 1.8861 C 0 0 0 0 0 0 0.8680 3.2987 0.7040 C 0 0 0 0 0 0 0.9818 1.9732 0.1170 N 0 0 0 0 0 0 0.0793 0.9217 0.2585 C 0 0 0 0 0 0 -1.1322 0.7676 0.9611 C 0 0 0 0 0 0 -1.8190 -0.4612 0.8874 C 0 0 0 0 0 0 -1.2951 -1.5201 0.1163 C 0 0 0 0 0 0 -0.0817 -1.3589 -0.5859 C 0 0 0 0 0 0 0.6244 -0.1391 -0.5254 C 0 0 0 0 0 0 1.8072 0.2366 -1.1274 N 0 0 0 0 0 0 1.9631 1.4812 -0.6780 C 0 0 0 0 0 0 3.0583 2.3065 -1.0374 N 0 0 0 0 0 0 4.3290 1.9343 -1.2683 C 0 0 0 0 0 0 4.7760 0.8046 -1.0862 O 0 0 0 0 0 0 5.2874 3.0330 -1.7367 C 0 0 0 0 0 0 5.7954 3.9231 -0.5736 C 0 0 0 0 0 0 5.4722 5.3512 -0.7372 N 0 0 0 0 0 0 4.2294 5.8467 -0.7791 C 0 0 0 0 0 0 3.1957 5.1768 -0.7903 O 0 0 0 0 0 0 4.2216 7.3760 -0.7770 C 0 0 1 0 0 0 3.5974 7.7522 -1.5880 H 0 0 0 0 0 0 3.6862 7.8672 0.5956 C 0 0 0 0 0 0 4.2700 9.2128 1.0380 C 0 0 0 0 0 0 5.7989 9.1381 1.0627 C 0 0 0 0 0 0 6.3339 8.9015 -0.3536 C 0 0 0 0 0 0 5.7114 7.6746 -1.0637 C 0 0 1 0 0 0 5.8293 7.8357 -2.1364 H 0 0 0 0 0 0 6.3843 6.3289 -0.8095 C 0 0 0 0 0 0 7.6035 6.1948 -0.7252 O 0 0 0 0 0 0 1.8923 5.6690 1.7843 H 0 0 0 0 0 0 0.6972 5.0429 2.9181 H 0 0 0 0 0 0 2.4080 5.0107 3.3354 H 0 0 0 0 0 0 1.6412 2.7348 2.6448 H 0 0 0 0 0 0 2.8611 3.3510 1.5593 H 0 0 0 0 0 0 1.0397 4.0401 -0.0753 H 0 0 0 0 0 0 -0.1602 3.4476 1.0340 H 0 0 0 0 0 0 -1.5282 1.5785 1.5520 H 0 0 0 0 0 0 -2.7494 -0.5955 1.4234 H 0 0 0 0 0 0 -1.8248 -2.4616 0.0633 H 0 0 0 0 0 0 0.3263 -2.1648 -1.1765 H 0 0 0 0 0 0 2.8837 3.3048 -1.0371 H 0 0 0 0 0 0 6.1393 2.5491 -2.2172 H 0 0 0 0 0 0 4.8056 3.6140 -2.5236 H 0 0 0 0 0 0 5.3838 3.5930 0.3827 H 0 0 0 0 0 0 6.8732 3.7811 -0.4740 H 0 0 0 0 0 0 2.5980 7.9346 0.5556 H 0 0 0 0 0 0 3.9040 7.1381 1.3796 H 0 0 0 0 0 0 3.9405 10.0086 0.3681 H 0 0 0 0 0 0 3.8947 9.4691 2.0299 H 0 0 0 0 0 0 6.2112 10.0665 1.4607 H 0 0 0 0 0 0 6.1306 8.3426 1.7322 H 0 0 0 0 0 0 6.1312 9.7890 -0.9543 H 0 0 0 0 0 0 7.4216 8.8139 -0.3253 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 3 36 1 0 0 0 3 37 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 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 2 0 0 0 12 13 1 0 0 0 13 14 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 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03867480 > 21_S_19_27_23_22 > 27_R_29_21_26_28 > 28.3657 > 0.000129808 > 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 > ZINC03867480-1117 $$$$ ZINC03867480 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 0.8656 5.0500 2.3856 C 0 0 0 0 0 0 1.2446 3.6523 1.8875 C 0 0 0 0 0 0 0.5612 3.3060 0.5573 C 0 0 0 0 0 0 0.9973 1.9997 0.0449 N 0 0 0 0 0 0 0.2986 0.8384 0.3973 C 0 0 0 0 0 0 -0.8153 0.6247 1.2062 C 0 0 0 0 0 0 -1.2630 -0.7079 1.3405 C 0 0 0 0 0 0 -0.6080 -1.7731 0.6846 C 0 0 0 0 0 0 0.5246 -1.5508 -0.1315 C 0 0 0 0 0 0 0.9584 -0.2320 -0.2566 C 0 0 0 0 0 0 2.0373 1.6710 -0.7661 C 0 0 0 0 0 0 2.9750 2.5864 -1.2910 N 0 0 0 0 0 0 4.0354 2.2808 -2.0528 C 0 0 0 0 0 0 4.2798 1.1276 -2.4112 O 0 0 0 0 0 0 4.9468 3.4333 -2.4887 C 0 0 0 0 0 0 5.7228 4.0847 -1.3135 C 0 0 0 0 0 0 5.3742 5.4984 -1.0781 N 0 0 0 0 0 0 4.1852 5.9288 -0.6390 C 0 0 0 0 0 0 3.1943 5.2148 -0.4687 O 0 0 0 0 0 0 4.1918 7.4253 -0.3252 C 0 0 1 0 0 0 3.3605 7.9216 -0.8269 H 0 0 0 0 0 0 4.0838 7.6095 1.2136 C 0 0 0 0 0 0 4.8005 8.8587 1.7363 C 0 0 0 0 0 0 6.2680 8.8439 1.3011 C 0 0 0 0 0 0 6.3605 8.9296 -0.2258 C 0 0 0 0 0 0 5.5334 7.8513 -0.9674 C 0 0 1 0 0 0 5.3289 8.2415 -1.9657 H 0 0 0 0 0 0 6.2317 6.5181 -1.2191 C 0 0 0 0 0 0 7.4135 6.4275 -1.5427 O 0 0 0 0 0 0 1.1530 5.8163 1.6646 H 0 0 0 0 0 0 -0.2083 5.1351 2.5545 H 0 0 0 0 0 0 1.3677 5.2783 3.3264 H 0 0 0 0 0 0 0.9826 2.9152 2.6476 H 0 0 0 0 0 0 2.3283 3.6038 1.7709 H 0 0 0 0 0 0 0.7998 4.0559 -0.1983 H 0 0 0 0 0 0 -0.5251 3.3148 0.6538 H 0 0 0 0 0 0 -1.3177 1.4360 1.7151 H 0 0 0 0 0 0 -2.1275 -0.9157 1.9616 H 0 0 0 0 0 0 -0.9837 -2.7822 0.8141 H 0 0 0 0 0 0 1.0216 -2.3740 -0.6274 H 0 0 0 0 0 0 2.8729 3.5619 -1.0106 H 0 0 0 0 0 0 5.6634 3.0376 -3.2108 H 0 0 0 0 0 0 4.3573 4.1667 -3.0403 H 0 0 0 0 0 0 5.5671 3.5366 -0.3821 H 0 0 0 0 0 0 6.7923 3.9864 -1.5110 H 0 0 0 0 0 0 3.0318 7.6467 1.5002 H 0 0 0 0 0 0 4.4974 6.7460 1.7396 H 0 0 0 0 0 0 4.3074 9.7611 1.3709 H 0 0 0 0 0 0 4.7367 8.8931 2.8251 H 0 0 0 0 0 0 6.7971 9.6872 1.7480 H 0 0 0 0 0 0 6.7653 7.9428 1.6636 H 0 0 0 0 0 0 6.0088 9.9133 -0.5399 H 0 0 0 0 0 0 7.4072 8.8868 -0.5332 H 0 0 0 0 0 0 2.0253 0.3265 -0.9629 N 0 3 0 0 0 0 2.7307 -0.1207 -1.5428 H 0 0 0 0 0 0 1 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 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 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 54 1 0 0 0 11 12 1 0 0 0 11 54 2 0 0 0 12 13 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 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 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 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03867480 > 20_S_18_26_22_21 > 26_R_28_20_25_27 > 38.8934 > 0.000127521 > 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 > ZINC03867480-1118 $$$$ ZINC03867481 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -6.2753 1.5793 -2.5722 C 0 0 0 0 0 0 -5.0240 2.1852 -1.9279 C 0 0 0 0 0 0 -4.6198 1.4559 -0.6362 C 0 0 0 0 0 0 -3.4379 2.0400 -0.0219 N 0 0 0 0 0 0 -2.1513 1.5066 -0.0220 C 0 0 0 0 0 0 -1.5811 0.3421 -0.5734 C 0 0 0 0 0 0 -0.2080 0.0898 -0.3792 C 0 0 0 0 0 0 0.5808 0.9957 0.3608 C 0 0 0 0 0 0 0.0034 2.1598 0.9114 C 0 0 0 0 0 0 -1.3682 2.4345 0.7284 C 0 0 0 0 0 0 -2.1325 3.4919 1.1759 N 0 0 0 0 0 0 -3.3302 3.2005 0.6701 C 0 0 0 0 0 0 -4.4768 4.0090 0.8720 N 0 0 0 0 0 0 -4.5365 5.3493 0.9479 C 0 0 0 0 0 0 -3.5933 6.1084 0.7397 O 0 0 0 0 0 0 -5.9085 5.9563 1.2570 C 0 0 0 0 0 0 -6.8037 6.0891 -0.0023 C 0 0 0 0 0 0 -8.0561 5.3165 0.0672 N 0 0 0 0 0 0 -8.1320 3.9837 0.2220 C 0 0 0 0 0 0 -7.2028 3.2216 0.4897 O 0 0 0 0 0 0 -9.5547 3.5199 -0.0451 C 0 0 1 0 0 0 -9.5818 3.2989 -1.1144 H 0 0 0 0 0 0 -10.1938 2.3450 0.6984 C 0 0 0 0 0 0 -11.6357 2.1917 0.1434 C 0 0 0 0 0 0 -12.4540 3.5172 0.1307 C 0 0 0 0 0 0 -11.6855 4.7293 -0.4622 C 0 0 0 0 0 0 -10.3300 4.7872 0.2461 C 0 0 2 0 0 0 -10.5133 4.8801 1.3188 H 0 0 0 0 0 0 -9.2851 5.8493 -0.0653 C 0 0 0 0 0 0 -9.5637 7.0143 -0.3391 O 0 0 0 0 0 0 -7.1285 1.6221 -1.8947 H 0 0 0 0 0 0 -6.5442 2.1184 -3.4810 H 0 0 0 0 0 0 -6.1136 0.5352 -2.8418 H 0 0 0 0 0 0 -5.2072 3.2405 -1.7226 H 0 0 0 0 0 0 -4.1981 2.1522 -2.6402 H 0 0 0 0 0 0 -4.4203 0.4057 -0.8499 H 0 0 0 0 0 0 -5.4285 1.4611 0.0933 H 0 0 0 0 0 0 -2.1868 -0.3467 -1.1410 H 0 0 0 0 0 0 0.2448 -0.7991 -0.7985 H 0 0 0 0 0 0 1.6342 0.7987 0.5066 H 0 0 0 0 0 0 0.6006 2.8582 1.4772 H 0 0 0 0 0 0 -5.3691 3.5278 0.8664 H 0 0 0 0 0 0 -6.3888 5.3834 2.0507 H 0 0 0 0 0 0 -5.7398 6.9474 1.6812 H 0 0 0 0 0 0 -7.0192 7.1475 -0.1610 H 0 0 0 0 0 0 -6.2659 5.7775 -0.9003 H 0 0 0 0 0 0 -10.2081 2.5265 1.7741 H 0 0 0 0 0 0 -9.6208 1.4305 0.5383 H 0 0 0 0 0 0 -12.1726 1.4317 0.7129 H 0 0 0 0 0 0 -11.5796 1.8100 -0.8773 H 0 0 0 0 0 0 -12.7446 3.7547 1.1553 H 0 0 0 0 0 0 -13.3881 3.3699 -0.4134 H 0 0 0 0 0 0 -12.2421 5.6539 -0.3019 H 0 0 0 0 0 0 -11.5570 4.6204 -1.5401 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 3 36 1 0 0 0 3 37 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 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 2 0 0 0 12 13 1 0 0 0 13 14 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 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03867481 > 21_S_19_27_23_22 > 27_S_29_21_26_28 > 36.3532 > 7.00244e-05 > 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 > ZINC03867481-1119 $$$$ ZINC03867481 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -6.2140 0.6876 -2.3206 C 0 0 0 0 0 0 -5.0050 1.5126 -1.8700 C 0 0 0 0 0 0 -4.5935 1.1957 -0.4256 C 0 0 0 0 0 0 -3.4878 2.0510 0.0271 N 0 0 0 0 0 0 -2.1626 1.6573 -0.1949 C 0 0 0 0 0 0 -1.6099 0.5387 -0.8145 C 0 0 0 0 0 0 -0.2004 0.4625 -0.8590 C 0 0 0 0 0 0 0.6086 1.4763 -0.3007 C 0 0 0 0 0 0 0.0419 2.6109 0.3237 C 0 0 0 0 0 0 -1.3500 2.6765 0.3612 C 0 0 0 0 0 0 -3.5003 3.2490 0.6693 C 0 0 0 0 0 0 -4.6638 3.9612 1.0338 N 0 0 0 0 0 0 -4.6991 5.1509 1.6520 C 0 0 0 0 0 0 -3.6761 5.7499 1.9877 O 0 0 0 0 0 0 -6.0764 5.7523 1.9529 C 0 0 0 0 0 0 -6.8453 6.2077 0.6854 C 0 0 0 0 0 0 -8.0815 5.4453 0.4384 N 0 0 0 0 0 0 -8.1280 4.1561 0.0646 C 0 0 0 0 0 0 -7.1738 3.3771 0.0215 O 0 0 0 0 0 0 -9.5431 3.7963 -0.3579 C 0 0 1 0 0 0 -9.5794 4.0043 -1.4296 H 0 0 0 0 0 0 -10.1493 2.4108 -0.1240 C 0 0 0 0 0 0 -11.5931 2.4506 -0.6940 C 0 0 0 0 0 0 -12.4395 3.6598 -0.1953 C 0 0 0 0 0 0 -11.7026 5.0245 -0.2740 C 0 0 0 0 0 0 -10.3427 4.8350 0.4015 C 0 0 2 0 0 0 -10.5207 4.5010 1.4260 H 0 0 0 0 0 0 -9.3232 5.9585 0.5286 C 0 0 0 0 0 0 -9.6219 7.1299 0.7431 O 0 0 0 0 0 0 -7.0829 0.8864 -1.6919 H 0 0 0 0 0 0 -6.4893 0.9285 -3.3479 H 0 0 0 0 0 0 -6.0058 -0.3819 -2.2762 H 0 0 0 0 0 0 -5.2492 2.5720 -1.9616 H 0 0 0 0 0 0 -4.1705 1.3287 -2.5479 H 0 0 0 0 0 0 -4.3098 0.1485 -0.3134 H 0 0 0 0 0 0 -5.4347 1.3519 0.2514 H 0 0 0 0 0 0 -2.2253 -0.2379 -1.2478 H 0 0 0 0 0 0 0.2686 -0.3930 -1.3330 H 0 0 0 0 0 0 1.6874 1.3795 -0.3558 H 0 0 0 0 0 0 0.6702 3.3837 0.7462 H 0 0 0 0 0 0 -5.5561 3.5621 0.7433 H 0 0 0 0 0 0 -6.6569 5.0434 2.5447 H 0 0 0 0 0 0 -5.9262 6.6155 2.6040 H 0 0 0 0 0 0 -7.0754 7.2710 0.7817 H 0 0 0 0 0 0 -6.2170 6.1423 -0.2052 H 0 0 0 0 0 0 -10.1591 2.1629 0.9384 H 0 0 0 0 0 0 -9.5606 1.6413 -0.6254 H 0 0 0 0 0 0 -12.1098 1.5183 -0.4608 H 0 0 0 0 0 0 -11.5401 2.4923 -1.7832 H 0 0 0 0 0 0 -12.7284 3.4771 0.8410 H 0 0 0 0 0 0 -13.3746 3.7123 -0.7552 H 0 0 0 0 0 0 -12.2783 5.8017 0.2315 H 0 0 0 0 0 0 -11.5832 5.3438 -1.3103 H 0 0 0 0 0 0 -2.2161 3.6383 0.8843 N 0 3 0 0 0 0 -2.0107 4.5154 1.3559 H 0 0 0 0 0 0 1 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 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 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 54 1 0 0 0 11 12 1 0 0 0 11 54 2 0 0 0 12 13 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 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 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 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03867481 > 20_S_18_26_22_21 > 26_S_28_20_25_27 > 46.8037 > 0.000106735 > 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 > ZINC03867481-1120 $$$$ ZINC03867482 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 4.1219 4.1937 -1.7151 C 0 0 0 0 0 0 2.9172 3.2575 -1.5743 C 0 0 0 0 0 0 2.8100 2.6499 -0.1672 C 0 0 0 0 0 0 1.6278 1.8129 -0.0333 N 0 0 0 0 0 0 1.4934 0.5020 -0.4817 C 0 0 0 0 0 0 2.3551 -0.3853 -1.1553 C 0 0 0 0 0 0 1.8961 -1.6791 -1.4756 C 0 0 0 0 0 0 0.5879 -2.0732 -1.1232 C 0 0 0 0 0 0 -0.2704 -1.1780 -0.4494 C 0 0 0 0 0 0 0.1677 0.1213 -0.1176 C 0 0 0 0 0 0 -0.4908 1.1490 0.5248 N 0 0 0 0 0 0 0.4400 2.1021 0.5534 C 0 0 0 0 0 0 0.2313 3.3922 1.1040 N 0 0 0 0 0 0 -0.6463 3.7778 2.0470 C 0 0 0 0 0 0 -1.3874 3.0257 2.6744 O 0 0 0 0 0 0 -0.6559 5.2709 2.3951 C 0 0 0 0 0 0 -1.2144 6.1649 1.2577 C 0 0 0 0 0 0 -0.2425 7.1480 0.7505 N 0 0 0 0 0 0 -0.3866 8.4830 0.8429 C 0 0 0 0 0 0 -1.3611 9.0967 1.2711 O 0 0 0 0 0 0 0.9024 9.1586 0.3958 C 0 0 2 0 0 0 1.4953 9.2601 1.3073 H 0 0 0 0 0 0 0.9209 10.5050 -0.3316 C 0 0 0 0 0 0 2.4099 10.8489 -0.6070 C 0 0 0 0 0 0 3.2122 9.6981 -1.2845 C 0 0 0 0 0 0 3.0080 8.3092 -0.6212 C 0 0 0 0 0 0 1.4978 8.0928 -0.5001 C 0 0 1 0 0 0 1.0651 8.1572 -1.5008 H 0 0 0 0 0 0 0.8950 6.8366 0.1074 C 0 0 0 0 0 0 1.3775 5.7115 -0.0216 O 0 0 0 0 0 0 5.0574 3.6648 -1.5307 H 0 0 0 0 0 0 4.1707 4.6159 -2.7191 H 0 0 0 0 0 0 4.0593 5.0224 -1.0094 H 0 0 0 0 0 0 2.9895 2.4615 -2.3167 H 0 0 0 0 0 0 2.0060 3.8090 -1.8091 H 0 0 0 0 0 0 2.7949 3.4312 0.5930 H 0 0 0 0 0 0 3.6870 2.0377 0.0469 H 0 0 0 0 0 0 3.3535 -0.0753 -1.4220 H 0 0 0 0 0 0 2.5462 -2.3729 -1.9921 H 0 0 0 0 0 0 0.2396 -3.0670 -1.3700 H 0 0 0 0 0 0 -1.2720 -1.4724 -0.1758 H 0 0 0 0 0 0 0.8167 4.1263 0.7194 H 0 0 0 0 0 0 -1.2725 5.4021 3.2859 H 0 0 0 0 0 0 0.3494 5.5685 2.6945 H 0 0 0 0 0 0 -1.5600 5.5612 0.4158 H 0 0 0 0 0 0 -2.1106 6.6713 1.6214 H 0 0 0 0 0 0 0.4537 11.2783 0.2802 H 0 0 0 0 0 0 0.3540 10.4524 -1.2622 H 0 0 0 0 0 0 2.8925 11.0969 0.3397 H 0 0 0 0 0 0 2.4740 11.7522 -1.2154 H 0 0 0 0 0 0 4.2740 9.9480 -1.3009 H 0 0 0 0 0 0 2.9085 9.6345 -2.3307 H 0 0 0 0 0 0 3.4868 8.2711 0.3583 H 0 0 0 0 0 0 3.4616 7.5242 -1.2279 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 3 36 1 0 0 0 3 37 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 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 2 0 0 0 12 13 1 0 0 0 13 14 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 16 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 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 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 29 30 2 0 0 0 M END > ZINC03867482 > 21_R_19_27_23_22 > 27_R_29_21_26_28 > 36.4303 > 0.000152243 > 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 > ZINC03867482-1121 $$$$ ZINC03867482 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.7763 4.1075 -2.3199 C 0 0 0 0 0 0 2.6419 3.1703 -1.8955 C 0 0 0 0 0 0 2.7981 2.6915 -0.4455 C 0 0 0 0 0 0 1.6627 1.8618 -0.0193 N 0 0 0 0 0 0 1.6858 0.4790 -0.2374 C 0 0 0 0 0 0 2.6266 -0.3591 -0.8315 C 0 0 0 0 0 0 2.3169 -1.7361 -0.8805 C 0 0 0 0 0 0 1.1073 -2.2368 -0.3513 C 0 0 0 0 0 0 0.1546 -1.3808 0.2471 C 0 0 0 0 0 0 0.4700 -0.0237 0.2894 C 0 0 0 0 0 0 0.4977 2.2020 0.5929 C 0 0 0 0 0 0 0.1206 3.5165 0.9448 N 0 0 0 0 0 0 -1.0296 3.8762 1.5334 C 0 0 0 0 0 0 -1.8931 3.0560 1.8494 O 0 0 0 0 0 0 -1.2403 5.3660 1.8254 C 0 0 0 0 0 0 -1.4367 6.2269 0.5504 C 0 0 0 0 0 0 -0.3603 7.2079 0.3282 N 0 0 0 0 0 0 -0.5178 8.5427 0.4113 C 0 0 0 0 0 0 -1.5684 9.1498 0.5978 O 0 0 0 0 0 0 0.8440 9.2169 0.3168 C 0 0 2 0 0 0 1.1878 9.2996 1.3502 H 0 0 0 0 0 0 1.0494 10.5754 -0.3569 C 0 0 0 0 0 0 2.5608 10.9125 -0.2409 C 0 0 0 0 0 0 3.5057 9.7675 -0.7131 C 0 0 0 0 0 0 3.1361 8.3688 -0.1489 C 0 0 0 0 0 0 1.6442 8.1627 -0.4200 C 0 0 1 0 0 0 1.4811 8.2518 -1.4964 H 0 0 0 0 0 0 0.9018 6.9003 -0.0132 C 0 0 0 0 0 0 1.3920 5.7697 -0.0411 O 0 0 0 0 0 0 4.7471 3.6157 -2.2498 H 0 0 0 0 0 0 3.6456 4.4356 -3.3516 H 0 0 0 0 0 0 3.8061 4.9992 -1.6924 H 0 0 0 0 0 0 2.6085 2.3157 -2.5724 H 0 0 0 0 0 0 1.6919 3.6938 -2.0124 H 0 0 0 0 0 0 2.8601 3.5450 0.2312 H 0 0 0 0 0 0 3.7252 2.1333 -0.3086 H 0 0 0 0 0 0 3.5523 0.0202 -1.2425 H 0 0 0 0 0 0 3.0238 -2.4217 -1.3351 H 0 0 0 0 0 0 0.9077 -3.3013 -0.4089 H 0 0 0 0 0 0 -0.7706 -1.7737 0.6474 H 0 0 0 0 0 0 0.7550 4.2655 0.6685 H 0 0 0 0 0 0 -2.1279 5.4584 2.4541 H 0 0 0 0 0 0 -0.4152 5.7327 2.4373 H 0 0 0 0 0 0 -1.5226 5.6024 -0.3411 H 0 0 0 0 0 0 -2.3991 6.7383 0.6213 H 0 0 0 0 0 0 0.4460 11.3424 0.1317 H 0 0 0 0 0 0 0.7359 10.5450 -1.4014 H 0 0 0 0 0 0 2.7891 11.1432 0.8010 H 0 0 0 0 0 0 2.7793 11.8252 -0.7975 H 0 0 0 0 0 0 4.5373 10.0110 -0.4543 H 0 0 0 0 0 0 3.4787 9.7252 -1.8032 H 0 0 0 0 0 0 3.3504 8.3132 0.9194 H 0 0 0 0 0 0 3.7284 7.5914 -0.6337 H 0 0 0 0 0 0 -0.2322 1.0731 0.7922 N 0 3 0 0 0 0 -1.1437 1.1157 1.2409 H 0 0 0 0 0 0 1 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 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 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 54 1 0 0 0 11 12 1 0 0 0 11 54 2 0 0 0 12 13 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 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 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 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 54 55 1 0 0 0 M CHG 1 54 1 M END > ZINC03867482 > 20_R_18_26_22_21 > 26_R_28_20_25_27 > 46.8037 > 0.000114958 > 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 > ZINC03867482-1122 $$$$ ZINC03867495 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.0686 -13.9706 -0.4346 C 0 0 0 0 0 0 1.0168 -12.9813 -0.0629 C 0 0 0 0 0 0 2.1729 -13.4280 0.6152 C 0 0 0 0 0 0 3.1903 -12.5173 0.9629 C 0 0 0 0 0 0 3.0338 -11.1627 0.6222 C 0 0 0 0 0 0 1.8786 -10.6858 -0.0633 C 0 0 0 0 0 0 0.8741 -11.6165 -0.4006 C 0 0 0 0 0 0 1.9544 -9.3212 -0.2866 N 0 0 0 0 0 0 3.1293 -9.0047 0.2533 C 0 0 0 0 0 0 3.8022 -10.0271 0.7985 N 0 0 0 0 0 0 4.7007 -9.9283 1.2390 H 0 0 0 0 0 0 3.8096 -7.3913 0.2951 S 0 0 0 0 0 0 2.5775 -6.5549 -0.7571 C 0 0 0 0 0 0 2.8620 -5.0580 -0.9477 C 0 0 0 0 0 0 4.0194 -4.6659 -0.7514 O 0 0 0 0 0 0 1.7385 -4.1296 -1.3300 C 0 0 0 0 0 0 1.7718 -2.8015 -0.9641 C 0 0 0 0 0 0 0.7360 -1.9145 -1.2802 N 0 0 0 0 0 0 -0.4205 -2.3655 -1.9590 C 0 0 0 0 0 0 -1.3475 -1.5987 -2.2337 O 0 0 0 0 0 0 -0.4634 -3.7198 -2.3189 N 0 0 0 0 0 0 0.5706 -4.6421 -2.0713 C 0 0 0 0 0 0 0.4635 -5.7970 -2.4948 O 0 0 0 0 0 0 -1.6249 -4.2124 -3.0391 C 0 0 0 0 0 0 0.7460 -0.4935 -0.9542 C 0 0 0 0 0 0 -0.0634 -0.1179 0.3105 C 0 0 0 0 0 0 -0.0218 1.3985 0.5441 C 0 0 0 0 0 0 0.3962 -0.8729 1.5688 C 0 0 0 0 0 0 2.8216 -2.2635 -0.2231 N 0 0 0 0 0 0 0.1475 -14.4203 -1.4041 H 0 0 0 0 0 0 -0.1384 -14.7683 0.3056 H 0 0 0 0 0 0 -1.0419 -13.4823 -0.4920 H 0 0 0 0 0 0 2.2818 -14.4741 0.8697 H 0 0 0 0 0 0 4.0728 -12.8601 1.4810 H 0 0 0 0 0 0 -0.0014 -11.2622 -0.9219 H 0 0 0 0 0 0 1.5929 -6.6839 -0.3073 H 0 0 0 0 0 0 2.5600 -7.0442 -1.7311 H 0 0 0 0 0 0 -1.3291 -4.3169 -4.0838 H 0 0 0 0 0 0 -1.9132 -5.1733 -2.6085 H 0 0 0 0 0 0 -2.4686 -3.5296 -2.9388 H 0 0 0 0 0 0 0.3791 0.0397 -1.8344 H 0 0 0 0 0 0 1.7833 -0.1750 -0.8747 H 0 0 0 0 0 0 -1.1075 -0.3835 0.1373 H 0 0 0 0 0 0 0.9940 1.7461 0.7343 H 0 0 0 0 0 0 -0.4018 1.9392 -0.3236 H 0 0 0 0 0 0 -0.6365 1.6829 1.3987 H 0 0 0 0 0 0 -0.2007 -0.5893 2.4361 H 0 0 0 0 0 0 0.2925 -1.9513 1.4482 H 0 0 0 0 0 0 1.4398 -0.6625 1.8026 H 0 0 0 0 0 0 2.8945 -1.2776 -0.0227 H 0 0 0 0 0 0 3.6778 -2.8047 -0.1129 H 0 0 0 0 0 0 1 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 10 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 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 36 1 0 0 0 13 37 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 22 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 25 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 38 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 28 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 28 47 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 > ZINC03867495 > 9.79608 > 0.000107648 > 1 > ZINC03867495-1123 $$$$ ZINC03867495 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.4111 -14.4968 -0.9423 C 0 0 0 0 0 0 1.3132 -13.4046 -0.4000 C 0 0 0 0 0 0 2.4628 -13.7617 0.3391 C 0 0 0 0 0 0 3.3382 -12.7871 0.8646 C 0 0 0 0 0 0 3.0113 -11.4579 0.6158 C 0 0 0 0 0 0 1.8650 -11.0965 -0.1241 C 0 0 0 0 0 0 0.9953 -12.0496 -0.6467 C 0 0 0 0 0 0 2.9296 -9.2188 0.4920 C 0 0 0 0 0 0 3.6394 -10.2688 0.9774 N 0 0 0 0 0 0 4.4914 -10.1600 1.5136 H 0 0 0 0 0 0 3.3658 -7.5346 0.7149 S 0 0 0 0 0 0 2.1452 -6.5649 -0.2281 C 0 0 0 0 0 0 2.4978 -5.0732 -0.3738 C 0 0 0 0 0 0 3.6400 -4.7467 -0.0349 O 0 0 0 0 0 0 1.4663 -4.1004 -0.9073 C 0 0 0 0 0 0 1.6455 -2.7384 -0.7750 C 0 0 0 0 0 0 0.7090 -1.8118 -1.2470 N 0 0 0 0 0 0 -0.4940 -2.2427 -1.8500 C 0 0 0 0 0 0 -1.3390 -1.4450 -2.2638 O 0 0 0 0 0 0 -0.6918 -3.6232 -1.9725 N 0 0 0 0 0 0 0.2347 -4.5999 -1.5593 C 0 0 0 0 0 0 -0.0085 -5.7960 -1.7617 O 0 0 0 0 0 0 -1.9257 -4.0446 -2.6149 C 0 0 0 0 0 0 0.8754 -0.3645 -1.1732 C 0 0 0 0 0 0 0.1273 0.3096 0.0019 C 0 0 0 0 0 0 0.3330 1.8302 -0.0330 C 0 0 0 0 0 0 0.5198 -0.2581 1.3761 C 0 0 0 0 0 0 2.7547 -2.1901 -0.1375 N 0 0 0 0 0 0 0.7889 -14.8618 -1.8982 H 0 0 0 0 0 0 0.3612 -15.3409 -0.2529 H 0 0 0 0 0 0 -0.6066 -14.1354 -1.0941 H 0 0 0 0 0 0 2.6803 -14.8102 0.5073 H 0 0 0 0 0 0 4.2127 -13.0845 1.4281 H 0 0 0 0 0 0 0.1145 -11.7867 -1.2173 H 0 0 0 0 0 0 1.1753 -6.6616 0.2600 H 0 0 0 0 0 0 2.0721 -6.9924 -1.2279 H 0 0 0 0 0 0 -1.8067 -3.8580 -3.6833 H 0 0 0 0 0 0 -2.1355 -5.0959 -2.4211 H 0 0 0 0 0 0 -2.7468 -3.4552 -2.2013 H 0 0 0 0 0 0 0.5552 0.0454 -2.1341 H 0 0 0 0 0 0 1.9416 -0.1485 -1.1466 H 0 0 0 0 0 0 -0.9415 0.1326 -0.1288 H 0 0 0 0 0 0 1.3822 2.0962 0.0992 H 0 0 0 0 0 0 0.0011 2.2496 -0.9837 H 0 0 0 0 0 0 -0.2367 2.3242 0.7549 H 0 0 0 0 0 0 -0.0351 0.2351 2.1749 H 0 0 0 0 0 0 0.3022 -1.3237 1.4466 H 0 0 0 0 0 0 1.5817 -0.1178 1.5781 H 0 0 0 0 0 0 2.8875 -1.1945 -0.0278 H 0 0 0 0 0 0 3.5344 -2.7798 0.1470 H 0 0 0 0 0 0 1.8492 -9.7034 -0.1786 N 0 3 0 0 0 0 1.1552 -9.1275 -0.6367 H 0 0 0 0 0 0 1 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 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 51 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 51 2 0 0 0 9 10 1 0 0 0 11 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 21 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 24 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 37 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 27 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 27 46 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 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03867495 > 46.1937 > 0.000161083 > 1 > ZINC03867495-1124 $$$$ ZINC03867555 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 7.7669 5.7581 5.4452 C 0 0 0 0 0 0 6.9048 4.7544 4.6944 C 0 0 0 0 0 0 7.3997 4.2319 3.4806 C 0 0 0 0 0 0 6.6412 3.3215 2.7237 C 0 0 0 0 0 0 5.3659 2.9118 3.1730 C 0 0 0 0 0 0 4.8703 3.4379 4.3827 C 0 0 0 0 0 0 5.6228 4.3474 5.1612 C 0 0 0 0 0 0 5.0340 4.8398 6.4250 N 0 3 0 0 0 0 3.8153 4.9805 6.4630 O 0 0 0 0 0 0 5.7704 5.0512 7.3823 O 0 5 0 0 0 0 4.5250 2.0128 2.4606 N 0 0 0 0 0 0 4.8117 1.1704 1.4512 C 0 0 0 0 0 0 5.9278 1.0319 0.9575 O 0 0 0 0 0 0 3.6489 0.3309 0.9120 C 0 0 0 0 0 0 2.4496 0.6195 1.6322 O 0 0 0 0 0 0 1.3146 -0.0078 1.2925 C 0 0 0 0 0 0 1.2425 -0.8401 0.3914 O 0 0 0 0 0 0 0.2046 0.4121 2.1705 C 0 0 0 0 0 0 -1.1019 0.0865 2.0456 C 0 0 0 0 0 0 -1.8076 -0.6722 0.9957 C 0 0 0 0 0 0 -1.5685 -0.4586 -0.3778 C 0 0 0 0 0 0 -2.2600 -1.2036 -1.3626 C 0 0 0 0 0 0 -3.2245 -2.1509 -0.9507 C 0 0 0 0 0 0 -3.4832 -2.3767 0.4191 C 0 0 0 0 0 0 -2.7668 -1.6285 1.3846 C 0 0 0 0 0 0 -4.4402 -3.3204 0.7334 O 0 0 0 0 0 0 -4.6501 -3.6411 2.0997 C 0 0 0 0 0 0 -3.9065 -2.8848 -1.8867 O 0 0 0 0 0 0 -5.0111 -2.1926 -2.4423 C 0 0 0 0 0 0 -2.0524 -1.0491 -2.7180 O 0 0 0 0 0 0 -0.8853 -0.3581 -3.1375 C 0 0 0 0 0 0 8.1893 5.3028 6.3417 H 0 0 0 0 0 0 8.5949 6.1127 4.8306 H 0 0 0 0 0 0 7.1831 6.6304 5.7411 H 0 0 0 0 0 0 8.3704 4.5323 3.1125 H 0 0 0 0 0 0 7.0594 2.9612 1.7954 H 0 0 0 0 0 0 3.8960 3.1366 4.7395 H 0 0 0 0 0 0 3.5646 1.9502 2.7641 H 0 0 0 0 0 0 3.9060 -0.7260 1.0047 H 0 0 0 0 0 0 3.5217 0.5508 -0.1496 H 0 0 0 0 0 0 0.4799 1.0285 3.0131 H 0 0 0 0 0 0 -1.7556 0.4671 2.8169 H 0 0 0 0 0 0 -0.8464 0.2894 -0.6627 H 0 0 0 0 0 0 -2.9396 -1.7754 2.4391 H 0 0 0 0 0 0 -3.7356 -4.0062 2.5692 H 0 0 0 0 0 0 -5.0271 -2.7826 2.6568 H 0 0 0 0 0 0 -5.3955 -4.4330 2.1715 H 0 0 0 0 0 0 -5.7227 -1.9033 -1.6676 H 0 0 0 0 0 0 -4.6954 -1.2971 -2.9789 H 0 0 0 0 0 0 -5.5292 -2.8408 -3.1486 H 0 0 0 0 0 0 -0.7766 -0.4598 -4.2172 H 0 0 0 0 0 0 -0.9525 0.7068 -2.9125 H 0 0 0 0 0 0 0.0135 -0.7697 -2.6752 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 11 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 8 10 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 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC03867555 > 30.0338 > 8.82548e-05 > 1 > ZINC03867555-1125 $$$$ ZINC03867742 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.8494 9.8987 1.0361 C 0 0 0 0 0 0 3.5360 9.1891 2.2094 C 0 0 0 0 0 0 4.0964 7.9082 1.8085 N 0 0 0 0 0 0 5.3585 7.6378 1.3930 C 0 0 0 0 0 0 5.6140 6.3678 1.0850 N 0 0 0 0 0 0 4.4031 5.7513 1.3267 C 0 0 0 0 0 0 3.4293 6.6881 1.7768 C 0 0 0 0 0 0 2.1140 6.2924 2.0832 C 0 0 0 0 0 0 1.7528 4.9369 1.9385 C 0 0 0 0 0 0 2.7005 3.9879 1.4762 C 0 0 0 0 0 0 4.0202 4.4035 1.1874 C 0 0 0 0 0 0 2.3353 2.5411 1.3039 C 0 0 0 0 0 0 3.1632 1.6497 1.4804 O 0 0 0 0 0 0 1.0918 2.3412 0.8501 N 0 0 0 0 0 0 0.5637 1.1389 0.5039 N 0 0 0 0 0 0 -0.5569 1.0941 -0.1340 C 0 0 0 0 0 0 -1.3015 2.2535 -0.6664 C 0 0 0 0 0 0 -2.6985 2.3105 -0.4819 C 0 0 0 0 0 0 -3.4485 3.4104 -0.9658 C 0 0 0 0 0 0 -2.7685 4.4480 -1.6404 C 0 0 0 0 0 0 -1.3765 4.4050 -1.8484 C 0 0 0 0 0 0 -0.6492 3.2905 -1.3717 C 0 0 0 0 0 0 -0.8135 5.4746 -2.5149 O 0 0 0 0 0 0 0.6035 5.5276 -2.6177 C 0 0 0 0 0 0 -3.4461 5.5309 -2.1132 O 0 0 0 0 0 0 -4.8139 3.5376 -0.8126 O 0 0 0 0 0 0 -5.5239 2.4980 -0.1576 C 0 0 0 0 0 0 6.3990 8.7035 1.2843 C 0 0 0 0 0 0 2.4277 10.8532 1.3524 H 0 0 0 0 0 0 3.5517 10.0988 0.2264 H 0 0 0 0 0 0 2.0361 9.2957 0.6309 H 0 0 0 0 0 0 2.8210 9.0177 3.0151 H 0 0 0 0 0 0 4.3226 9.8164 2.6294 H 0 0 0 0 0 0 1.3994 7.0207 2.4349 H 0 0 0 0 0 0 0.7495 4.6307 2.2033 H 0 0 0 0 0 0 4.7513 3.6795 0.8574 H 0 0 0 0 0 0 0.5134 3.1476 0.6777 H 0 0 0 0 0 0 -1.0037 0.1115 -0.2911 H 0 0 0 0 0 0 -3.1798 1.5021 0.0471 H 0 0 0 0 0 0 0.4137 3.2106 -1.5448 H 0 0 0 0 0 0 0.8950 6.4582 -3.1046 H 0 0 0 0 0 0 1.0788 5.5081 -1.6354 H 0 0 0 0 0 0 0.9902 4.7062 -3.2223 H 0 0 0 0 0 0 -2.8361 6.1054 -2.5532 H 0 0 0 0 0 0 -5.4215 1.5496 -0.6866 H 0 0 0 0 0 0 -5.1918 2.3767 0.8742 H 0 0 0 0 0 0 -6.5845 2.7485 -0.1342 H 0 0 0 0 0 0 6.0350 9.5283 0.6721 H 0 0 0 0 0 0 6.6564 9.0786 2.2745 H 0 0 0 0 0 0 7.3021 8.3045 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 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 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 34 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 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 16 2 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 26 1 0 0 0 20 21 2 0 0 0 20 25 1 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 41 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 25 44 1 0 0 0 26 27 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 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03867742 > 18.084 > 7.36084e-05 > 1 > ZINC03867742-1126 $$$$ ZINC03867777 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.7570 1.8075 0.3107 C 0 0 0 0 0 0 -7.1426 0.9154 -0.7741 C 0 0 0 0 0 0 -6.0010 1.6103 -1.5286 C 0 0 0 0 0 0 -5.3853 0.7147 -2.6143 C 0 0 0 0 0 0 -4.3134 1.3938 -3.3255 N 0 0 0 0 0 0 -4.4446 2.1593 -4.4772 C 0 0 0 0 0 0 -5.5409 2.5171 -5.2877 C 0 0 0 0 0 0 -5.3172 3.3314 -6.4188 C 0 0 0 0 0 0 -4.0102 3.7753 -6.7121 C 0 0 0 0 0 0 -2.9158 3.4078 -5.9050 C 0 0 0 0 0 0 -3.1203 2.5984 -4.7716 C 0 0 0 0 0 0 -2.2183 2.1236 -3.8435 N 0 0 0 0 0 0 -2.9945 1.4264 -3.0126 C 0 0 0 0 0 0 -2.3692 0.5830 -1.5960 S 0 0 0 0 0 0 -0.8005 1.4773 -1.3905 C 0 0 0 0 0 0 -0.0710 1.0550 -0.1096 C 0 0 1 0 0 0 0.0428 -0.0308 -0.1138 H 0 0 0 0 0 0 1.3149 1.7156 0.0149 C 0 0 0 0 0 0 1.9785 1.3332 1.3439 C 0 0 0 0 0 0 1.0250 1.6423 2.5041 C 0 0 0 0 0 0 -0.3478 0.9977 2.2574 C 0 0 0 0 0 0 -0.8660 1.4438 1.0090 O 0 0 0 0 0 0 -3.7028 4.7820 -8.1554 S 0 0 0 0 0 0 -4.8090 4.5966 -9.1026 O 0 0 0 0 0 0 -3.2608 6.1155 -7.7319 O 0 0 0 0 0 0 -2.3552 4.0088 -8.8330 N 0 0 0 0 0 0 -8.5625 1.2889 0.8314 H 0 0 0 0 0 0 -7.0125 2.0934 1.0547 H 0 0 0 0 0 0 -8.1721 2.7211 -0.1158 H 0 0 0 0 0 0 -7.9209 0.6167 -1.4776 H 0 0 0 0 0 0 -6.7721 -0.0027 -0.3159 H 0 0 0 0 0 0 -5.2263 1.9055 -0.8186 H 0 0 0 0 0 0 -6.3713 2.5316 -1.9809 H 0 0 0 0 0 0 -6.1462 0.4166 -3.3362 H 0 0 0 0 0 0 -5.0011 -0.2093 -2.1803 H 0 0 0 0 0 0 -6.5357 2.1755 -5.0439 H 0 0 0 0 0 0 -6.1340 3.6255 -7.0659 H 0 0 0 0 0 0 -1.9270 3.7604 -6.1562 H 0 0 0 0 0 0 -0.9993 2.5495 -1.3716 H 0 0 0 0 0 0 -0.1736 1.2806 -2.2606 H 0 0 0 0 0 0 1.9516 1.4193 -0.8194 H 0 0 0 0 0 0 1.2092 2.7999 -0.0424 H 0 0 0 0 0 0 2.2196 0.2694 1.3407 H 0 0 0 0 0 0 2.9195 1.8695 1.4696 H 0 0 0 0 0 0 1.4448 1.2874 3.4459 H 0 0 0 0 0 0 0.9031 2.7217 2.6032 H 0 0 0 0 0 0 -0.2783 -0.0912 2.2687 H 0 0 0 0 0 0 -1.0429 1.2799 3.0484 H 0 0 0 0 0 0 -2.6662 3.1248 -9.2275 H 0 0 0 0 0 0 -1.9813 4.6153 -9.5584 H 0 0 0 0 0 0 1 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 4 35 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 38 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 39 1 0 0 0 15 40 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 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 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03867777 > 16_R_22_15_18_17 > -38.0771 > 7.97695e-05 > 1 > 16_R_22_15_18_17 > 16_R_22_15_18_17 > ZINC03867777-1127 $$$$ ZINC03867777 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.9280 0.6501 -0.6332 C 0 0 0 0 0 0 -7.8566 0.0002 -1.5163 C 0 0 0 0 0 0 -6.6119 0.8829 -1.6762 C 0 0 0 0 0 0 -5.5431 0.2256 -2.5625 C 0 0 0 0 0 0 -4.3542 1.0768 -2.7142 N 0 0 0 0 0 0 -4.3569 2.1027 -3.6625 C 0 0 0 0 0 0 -5.3226 2.5394 -4.5706 C 0 0 0 0 0 0 -4.9739 3.6403 -5.3879 C 0 0 0 0 0 0 -3.7072 4.2501 -5.2745 C 0 0 0 0 0 0 -2.7311 3.8021 -4.3631 C 0 0 0 0 0 0 -3.0884 2.7228 -3.5612 C 0 0 0 0 0 0 -3.1635 1.0503 -2.0539 C 0 0 0 0 0 0 -2.7033 -0.0573 -0.7672 S 0 0 0 0 0 0 -0.8942 -0.2490 -0.8288 C 0 0 0 0 0 0 -0.1264 0.9377 -0.2161 C 0 0 1 0 0 0 -0.5338 1.1363 0.7775 H 0 0 0 0 0 0 1.3781 0.6285 -0.0922 C 0 0 0 0 0 0 2.1387 1.8319 0.4764 C 0 0 0 0 0 0 1.8219 3.0813 -0.3510 C 0 0 0 0 0 0 0.3031 3.2712 -0.4666 C 0 0 0 0 0 0 -0.2870 2.1009 -1.0365 O 0 0 0 0 0 0 -3.2919 5.6378 -6.3155 S 0 0 0 0 0 0 -4.2826 5.7033 -7.3949 O 0 0 0 0 0 0 -2.9842 6.7853 -5.4567 O 0 0 0 0 0 0 -1.8291 5.1348 -7.0125 N 0 0 0 0 0 0 -9.7977 -0.0008 -0.5349 H 0 0 0 0 0 0 -8.5498 0.8453 0.3710 H 0 0 0 0 0 0 -9.2711 1.5965 -1.0523 H 0 0 0 0 0 0 -8.2849 -0.2194 -2.4953 H 0 0 0 0 0 0 -7.5728 -0.9605 -1.0836 H 0 0 0 0 0 0 -6.1905 1.0889 -0.6907 H 0 0 0 0 0 0 -6.9072 1.8469 -2.0916 H 0 0 0 0 0 0 -5.9366 -0.0149 -3.5511 H 0 0 0 0 0 0 -5.2248 -0.7218 -2.1234 H 0 0 0 0 0 0 -6.2957 2.0711 -4.6429 H 0 0 0 0 0 0 -5.6773 4.0393 -6.1112 H 0 0 0 0 0 0 -1.7774 4.3118 -4.3184 H 0 0 0 0 0 0 -0.5812 -0.4289 -1.8577 H 0 0 0 0 0 0 -0.6551 -1.1553 -0.2708 H 0 0 0 0 0 0 1.5353 -0.2401 0.5494 H 0 0 0 0 0 0 1.7862 0.3682 -1.0699 H 0 0 0 0 0 0 1.8476 1.9944 1.5153 H 0 0 0 0 0 0 3.2123 1.6387 0.4807 H 0 0 0 0 0 0 2.2796 3.9603 0.1054 H 0 0 0 0 0 0 2.2583 2.9858 -1.3462 H 0 0 0 0 0 0 -0.1385 3.4817 0.5093 H 0 0 0 0 0 0 0.0832 4.1283 -1.1036 H 0 0 0 0 0 0 -2.0351 4.5271 -7.8039 H 0 0 0 0 0 0 -1.3424 5.9661 -7.3483 H 0 0 0 0 0 0 -2.3959 2.0426 -2.5602 N 0 3 0 0 0 0 -1.4694 2.2234 -2.1627 H 0 0 0 0 0 0 1 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 12 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 22 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 50 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 1 0 0 0 15 21 1 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 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03867777 > 15_R_21_14_17_16 > -32.0625 > 6.84772e-05 > 1 > 15_R_21_14_17_16 > 15_R_21_14_17_16 > ZINC03867777-1128 $$$$ ZINC03867778 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -4.6729 0.4244 8.4904 C 0 0 0 0 0 0 -3.5383 1.3850 8.1165 C 0 0 0 0 0 0 -2.3418 0.6628 7.4822 C 0 0 0 0 0 0 -1.2062 1.6276 7.1087 C 0 0 0 0 0 0 -0.0763 0.9253 6.5203 N 0 0 0 0 0 0 1.0063 0.3888 7.2057 C 0 0 0 0 0 0 1.3616 0.3289 8.5684 C 0 0 0 0 0 0 2.5668 -0.3093 8.9326 C 0 0 0 0 0 0 3.3917 -0.8667 7.9324 C 0 0 0 0 0 0 3.0270 -0.8154 6.5728 C 0 0 0 0 0 0 1.8292 -0.1821 6.1910 C 0 0 0 0 0 0 1.2733 -0.0102 4.9412 N 0 0 0 0 0 0 0.1485 0.6544 5.2106 C 0 0 0 0 0 0 -1.0035 1.1389 3.9659 S 0 0 0 0 0 0 0.0465 0.9450 2.4949 C 0 0 0 0 0 0 -0.6674 1.4170 1.2224 C 0 0 2 0 0 0 -1.6252 0.8986 1.1464 H 0 0 0 0 0 0 0.1646 1.1459 -0.0453 C 0 0 0 0 0 0 -0.5447 1.7019 -1.2865 C 0 0 0 0 0 0 -0.8928 3.1783 -1.0633 C 0 0 0 0 0 0 -1.6619 3.3554 0.2551 C 0 0 0 0 0 0 -0.8957 2.8208 1.3290 O 0 0 0 0 0 0 4.9058 -1.7044 8.3762 S 0 0 0 0 0 0 6.0496 -0.9501 7.8511 O 0 0 0 0 0 0 4.8245 -2.1081 9.7853 O 0 0 0 0 0 0 4.7923 -3.1268 7.4614 N 0 0 0 0 0 0 -5.5087 0.9644 8.9364 H 0 0 0 0 0 0 -5.0500 -0.1020 7.6129 H 0 0 0 0 0 0 -4.3385 -0.3223 9.2113 H 0 0 0 0 0 0 -3.2132 1.9222 9.0085 H 0 0 0 0 0 0 -3.9190 2.1383 7.4250 H 0 0 0 0 0 0 -2.6735 0.1295 6.5896 H 0 0 0 0 0 0 -1.9663 -0.0943 8.1722 H 0 0 0 0 0 0 -0.8582 2.1636 7.9922 H 0 0 0 0 0 0 -1.5596 2.3898 6.4130 H 0 0 0 0 0 0 0.7200 0.7633 9.3203 H 0 0 0 0 0 0 2.8720 -0.3771 9.9692 H 0 0 0 0 0 0 3.6757 -1.2555 5.8307 H 0 0 0 0 0 0 0.3201 -0.1063 2.4012 H 0 0 0 0 0 0 0.9700 1.5076 2.6368 H 0 0 0 0 0 0 0.3381 0.0756 -0.1623 H 0 0 0 0 0 0 1.1457 1.6123 0.0550 H 0 0 0 0 0 0 0.0842 1.5871 -2.1698 H 0 0 0 0 0 0 -1.4571 1.1340 -1.4728 H 0 0 0 0 0 0 0.0220 3.7714 -1.0287 H 0 0 0 0 0 0 -1.4815 3.5604 -1.8979 H 0 0 0 0 0 0 -1.8437 4.4135 0.4447 H 0 0 0 0 0 0 -2.6373 2.8684 0.2094 H 0 0 0 0 0 0 4.0720 -3.7110 7.8781 H 0 0 0 0 0 0 5.6965 -3.5906 7.4950 H 0 0 0 0 0 0 1 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 4 35 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 11 1 0 0 0 10 38 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 39 1 0 0 0 15 40 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 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 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 23 24 2 0 0 0 23 25 2 0 0 0 23 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 M END > ZINC03867778 > 16_S_22_15_18_17 > -38.0489 > 9.74993e-05 > 1 > 16_S_22_15_18_17 > 16_S_22_15_18_17 > ZINC03867778-1129 $$$$ ZINC03867778 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -4.3128 -0.9639 9.2628 C 0 0 0 0 0 0 -3.6700 0.3505 8.8053 C 0 0 0 0 0 0 -2.5394 0.1307 7.7917 C 0 0 0 0 0 0 -1.9005 1.4521 7.3385 C 0 0 0 0 0 0 -0.8170 1.2359 6.3687 N 0 0 0 0 0 0 0.4601 0.8999 6.8246 C 0 0 0 0 0 0 0.9778 0.7019 8.1055 C 0 0 0 0 0 0 2.3508 0.3717 8.1912 C 0 0 0 0 0 0 3.1379 0.2518 7.0270 C 0 0 0 0 0 0 2.6104 0.4410 5.7348 C 0 0 0 0 0 0 1.2604 0.7700 5.6642 C 0 0 0 0 0 0 -0.8256 1.3123 5.0091 C 0 0 0 0 0 0 -2.2054 1.7019 3.9901 S 0 0 0 0 0 0 -1.9616 0.8610 2.3944 C 0 0 0 0 0 0 -0.9568 1.5730 1.4687 C 0 0 2 0 0 0 -1.2433 2.6241 1.3924 H 0 0 0 0 0 0 -0.9511 0.9478 0.0604 C 0 0 0 0 0 0 0.0835 1.6344 -0.8386 C 0 0 0 0 0 0 1.4502 1.6341 -0.1473 C 0 0 0 0 0 0 1.3308 2.2199 1.2665 C 0 0 0 0 0 0 0.3641 1.4796 2.0150 O 0 0 0 0 0 0 4.8671 -0.1653 7.1618 S 0 0 0 0 0 0 5.6528 0.9175 6.5626 O 0 0 0 0 0 0 5.1074 -0.6545 8.5233 O 0 0 0 0 0 0 4.9930 -1.5013 6.1236 N 0 0 0 0 0 0 -5.1139 -0.7757 9.9788 H 0 0 0 0 0 0 -4.7459 -1.5078 8.4225 H 0 0 0 0 0 0 -3.5860 -1.6170 9.7467 H 0 0 0 0 0 0 -3.2892 0.8849 9.6767 H 0 0 0 0 0 0 -4.4383 0.9892 8.3663 H 0 0 0 0 0 0 -2.9356 -0.3983 6.9232 H 0 0 0 0 0 0 -1.7853 -0.5223 8.2322 H 0 0 0 0 0 0 -1.5113 2.0191 8.1854 H 0 0 0 0 0 0 -2.6517 2.0886 6.8671 H 0 0 0 0 0 0 0.3658 0.7977 8.9930 H 0 0 0 0 0 0 2.8236 0.2098 9.1543 H 0 0 0 0 0 0 3.2630 0.3366 4.8778 H 0 0 0 0 0 0 -2.9358 0.8265 1.9048 H 0 0 0 0 0 0 -1.6676 -0.1744 2.5691 H 0 0 0 0 0 0 -1.9402 1.0265 -0.3936 H 0 0 0 0 0 0 -0.7258 -0.1176 0.1273 H 0 0 0 0 0 0 0.1441 1.1321 -1.8050 H 0 0 0 0 0 0 -0.2272 2.6608 -1.0403 H 0 0 0 0 0 0 1.8364 0.6154 -0.0929 H 0 0 0 0 0 0 2.1687 2.2074 -0.7350 H 0 0 0 0 0 0 2.2942 2.1645 1.7742 H 0 0 0 0 0 0 1.0540 3.2751 1.2288 H 0 0 0 0 0 0 4.6921 -2.3356 6.6251 H 0 0 0 0 0 0 5.9747 -1.6034 5.8655 H 0 0 0 0 0 0 0.4264 1.0343 4.5785 N 0 3 0 0 0 0 0.6432 1.0810 3.5786 H 0 0 0 0 0 0 1 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 12 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 22 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 50 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 1 0 0 0 15 21 1 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 18 42 1 0 0 0 18 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 22 23 2 0 0 0 22 24 2 0 0 0 22 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC03867778 > 15_S_21_14_17_16 > -32.0998 > 5.57107e-05 > 1 > 15_S_21_14_17_16 > 15_S_21_14_17_16 > ZINC03867778-1130 $$$$ ZINC03867808 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -7.0107 1.1687 4.8703 C 0 0 0 0 0 0 -5.4934 0.9126 4.8788 C 0 0 2 0 0 0 -5.2435 0.4236 3.9346 H 0 0 0 0 0 0 -5.0516 -0.0221 6.0268 C 0 0 0 0 0 0 -5.8863 -0.4555 6.8217 O 0 0 0 0 0 0 -3.7457 -0.3287 6.0971 N 0 0 0 0 0 0 -3.1019 -1.1895 7.0236 C 0 0 0 0 0 0 -3.7188 -2.3671 7.5082 C 0 0 0 0 0 0 -3.0426 -3.2252 8.4023 C 0 0 0 0 0 0 -1.7289 -2.8915 8.7983 C 0 0 0 0 0 0 -1.1037 -1.7289 8.3092 C 0 0 0 0 0 0 -1.7837 -0.8651 7.4153 C 0 0 0 0 0 0 -1.2342 0.2935 6.9051 O 0 0 0 0 0 0 0.0549 0.6788 7.3663 C 0 0 0 0 0 0 -3.6920 -4.4523 8.9062 N 0 3 0 0 0 0 -4.8029 -4.7431 8.4755 O 0 0 0 0 0 0 -3.0836 -5.1305 9.7285 O 0 5 0 0 0 0 -4.8523 2.1871 4.9788 O 0 0 0 0 0 0 -3.6397 2.4061 4.4379 C 0 0 0 0 0 0 -2.9579 1.5165 3.9300 O 0 0 0 0 0 0 -3.2845 3.8358 4.5163 C 0 0 0 0 0 0 -2.1294 4.4134 4.1158 C 0 0 0 0 0 0 -0.8862 3.8182 3.5862 C 0 0 0 0 0 0 -0.2924 2.6959 4.2014 C 0 0 0 0 0 0 0.8983 2.1282 3.7128 C 0 0 0 0 0 0 1.5089 2.7105 2.5781 C 0 0 0 0 0 0 0.9326 3.8356 1.9593 C 0 0 0 0 0 0 -0.2669 4.4030 2.4568 C 0 0 0 0 0 0 -0.8758 5.5087 1.8979 O 0 0 0 0 0 0 -0.3034 6.0791 0.7304 C 0 0 0 0 0 0 1.3951 1.0348 4.3883 O 0 0 0 0 0 0 2.5421 0.3863 3.8601 C 0 0 0 0 0 0 -7.2963 1.8007 4.0299 H 0 0 0 0 0 0 -7.5667 0.2343 4.7864 H 0 0 0 0 0 0 -7.3325 1.6641 5.7872 H 0 0 0 0 0 0 -3.1333 0.1916 5.4773 H 0 0 0 0 0 0 -4.7193 -2.6258 7.1931 H 0 0 0 0 0 0 -1.1912 -3.5351 9.4797 H 0 0 0 0 0 0 -0.0964 -1.5248 8.6378 H 0 0 0 0 0 0 0.3259 1.6473 6.9487 H 0 0 0 0 0 0 0.0784 0.7825 8.4519 H 0 0 0 0 0 0 0.8164 -0.0368 7.0534 H 0 0 0 0 0 0 -4.0489 4.4853 4.9166 H 0 0 0 0 0 0 -2.0787 5.4872 4.2202 H 0 0 0 0 0 0 -0.7619 2.2555 5.0662 H 0 0 0 0 0 0 2.4234 2.3160 2.1637 H 0 0 0 0 0 0 1.4369 4.2473 1.0995 H 0 0 0 0 0 0 -0.2699 5.3606 -0.0897 H 0 0 0 0 0 0 -0.9150 6.9206 0.4053 H 0 0 0 0 0 0 0.7012 6.4578 0.9231 H 0 0 0 0 0 0 2.7809 -0.4796 4.4773 H 0 0 0 0 0 0 3.4108 1.0458 3.8669 H 0 0 0 0 0 0 2.3660 0.0289 2.8445 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 18 1 0 0 0 4 5 2 0 0 0 4 6 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 15 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 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 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 31 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 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC03867808 > 2_R_18_4_1_3 > -1.96322 > 8.10782e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC03867808-1131 $$$$ ZINC03867810 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.6441 3.6127 -1.3037 C 0 0 0 0 0 0 4.1380 3.9082 -1.2905 C 0 0 0 0 0 0 3.3877 2.9739 -2.2557 C 0 0 0 0 0 0 3.5860 3.8585 0.1507 C 0 0 0 0 0 0 2.1508 4.0937 0.2233 N 0 0 0 0 0 0 1.1551 3.1296 0.3354 C 0 0 0 0 0 0 1.1627 1.7229 0.4044 C 0 0 0 0 0 0 -0.0619 1.0337 0.5131 C 0 0 0 0 0 0 -1.2763 1.7507 0.5517 C 0 0 0 0 0 0 -1.2754 3.1603 0.4815 C 0 0 0 0 0 0 -0.0608 3.8698 0.3722 C 0 0 0 0 0 0 0.1750 5.2260 0.2908 N 0 0 0 0 0 0 1.5035 5.2838 0.2045 C 0 0 0 0 0 0 2.3846 6.8040 0.0834 S 0 0 0 0 0 0 0.9788 7.9127 -0.2600 C 0 0 0 0 0 0 1.4017 9.3706 -0.4913 C 0 0 0 0 0 0 2.5759 9.5814 -0.8206 O 0 0 0 0 0 0 0.4004 10.4775 -0.2887 C 0 0 0 0 0 0 0.8171 11.7415 0.0685 C 0 0 0 0 0 0 -0.0846 12.7877 0.2831 N 0 0 0 0 0 0 -1.4790 12.5713 0.2154 C 0 0 0 0 0 0 -2.2804 13.4769 0.4606 O 0 0 0 0 0 0 -1.9069 11.2870 -0.1502 N 0 0 0 0 0 0 -1.0437 10.2130 -0.4384 C 0 0 0 0 0 0 -1.5241 9.1369 -0.8074 O 0 0 0 0 0 0 -3.3304 11.0275 -0.2736 C 0 0 0 0 0 0 0.2973 14.1450 0.6285 C 0 0 0 0 0 0 2.1577 12.0516 0.2823 N 0 0 0 0 0 0 5.8557 2.6024 -0.9518 H 0 0 0 0 0 0 6.0557 3.7075 -2.3090 H 0 0 0 0 0 0 6.1868 4.3090 -0.6633 H 0 0 0 0 0 0 4.0088 4.9260 -1.6626 H 0 0 0 0 0 0 3.4296 1.9377 -1.9194 H 0 0 0 0 0 0 2.3377 3.2512 -2.3514 H 0 0 0 0 0 0 3.8190 3.0154 -3.2563 H 0 0 0 0 0 0 4.0920 4.5940 0.7779 H 0 0 0 0 0 0 3.7983 2.8881 0.6003 H 0 0 0 0 0 0 2.0952 1.1810 0.3697 H 0 0 0 0 0 0 -0.0727 -0.0473 0.5658 H 0 0 0 0 0 0 -2.2136 1.2171 0.6346 H 0 0 0 0 0 0 -2.2027 3.7119 0.5097 H 0 0 0 0 0 0 0.4547 7.5490 -1.1440 H 0 0 0 0 0 0 0.2841 7.8624 0.5785 H 0 0 0 0 0 0 -3.5574 10.1392 0.3189 H 0 0 0 0 0 0 -3.9243 11.8616 0.0991 H 0 0 0 0 0 0 -3.5332 10.8601 -1.3326 H 0 0 0 0 0 0 -0.3064 14.8397 0.0404 H 0 0 0 0 0 0 0.1186 14.2639 1.6983 H 0 0 0 0 0 0 1.3407 14.3214 0.3804 H 0 0 0 0 0 0 2.8604 11.3857 -0.0366 H 0 0 0 0 0 0 2.4761 13.0054 0.3577 H 0 0 0 0 0 0 1 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 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 38 1 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 11 1 0 0 0 10 41 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 42 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 24 25 2 0 0 0 26 44 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 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03867810 > 29.6666 > 0.000126396 > 1 > ZINC03867810-1132 $$$$ ZINC03867810 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.6649 3.4909 -1.0898 C 0 0 0 0 0 0 4.1737 3.8427 -1.1705 C 0 0 0 0 0 0 3.4697 2.9985 -2.2466 C 0 0 0 0 0 0 3.5160 3.7346 0.2208 C 0 0 0 0 0 0 2.0712 4.0204 0.2008 N 0 0 0 0 0 0 1.1459 2.9728 0.1976 C 0 0 0 0 0 0 1.2897 1.5865 0.1985 C 0 0 0 0 0 0 0.1054 0.8184 0.1904 C 0 0 0 0 0 0 -1.1661 1.4314 0.1815 C 0 0 0 0 0 0 -1.3052 2.8383 0.1780 C 0 0 0 0 0 0 -0.1275 3.5863 0.1850 C 0 0 0 0 0 0 1.4275 5.2173 0.1898 C 0 0 0 0 0 0 2.1991 6.7963 0.1890 S 0 0 0 0 0 0 0.8557 8.0127 0.0306 C 0 0 0 0 0 0 1.3310 9.4510 -0.2398 C 0 0 0 0 0 0 2.5185 9.5923 -0.5484 O 0 0 0 0 0 0 0.3531 10.5995 -0.1229 C 0 0 0 0 0 0 0.8014 11.9012 -0.0378 C 0 0 0 0 0 0 -0.0731 12.9837 0.0834 N 0 0 0 0 0 0 -1.4657 12.7852 0.2054 C 0 0 0 0 0 0 -2.2365 13.7249 0.4116 O 0 0 0 0 0 0 -1.9323 11.4683 0.0876 N 0 0 0 0 0 0 -1.1033 10.3421 -0.0707 C 0 0 0 0 0 0 -1.6209 9.2196 -0.1447 O 0 0 0 0 0 0 -3.3636 11.2309 0.1708 C 0 0 0 0 0 0 0.3580 14.3695 0.1427 C 0 0 0 0 0 0 2.1535 12.2308 -0.0201 N 0 0 0 0 0 0 5.8178 2.4544 -0.7871 H 0 0 0 0 0 0 6.1564 3.6296 -2.0537 H 0 0 0 0 0 0 6.1822 4.1265 -0.3699 H 0 0 0 0 0 0 4.1105 4.8853 -1.4877 H 0 0 0 0 0 0 3.4664 1.9405 -1.9845 H 0 0 0 0 0 0 2.4384 3.3140 -2.4012 H 0 0 0 0 0 0 3.9767 3.0951 -3.2076 H 0 0 0 0 0 0 3.9796 4.4502 0.9028 H 0 0 0 0 0 0 3.6903 2.7541 0.6632 H 0 0 0 0 0 0 2.2602 1.1090 0.1976 H 0 0 0 0 0 0 0.1767 -0.2641 0.1895 H 0 0 0 0 0 0 -2.0514 0.8046 0.1753 H 0 0 0 0 0 0 -2.2874 3.2920 0.1689 H 0 0 0 0 0 0 0.2187 7.7073 -0.7990 H 0 0 0 0 0 0 0.2648 7.9931 0.9462 H 0 0 0 0 0 0 -3.5616 10.8252 1.1637 H 0 0 0 0 0 0 -3.9241 12.1523 0.0096 H 0 0 0 0 0 0 -3.6429 10.5265 -0.6146 H 0 0 0 0 0 0 -0.3750 15.0059 -0.3574 H 0 0 0 0 0 0 0.4598 14.6268 1.1978 H 0 0 0 0 0 0 1.2985 14.4827 -0.3928 H 0 0 0 0 0 0 2.8528 11.5205 -0.2298 H 0 0 0 0 0 0 2.4826 13.1854 -0.0381 H 0 0 0 0 0 0 0.0904 4.9668 0.1807 N 0 3 0 0 0 0 -0.6071 5.6962 0.1734 H 0 0 0 0 0 0 1 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 12 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 37 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 51 1 0 0 0 12 13 1 0 0 0 12 51 2 0 0 0 13 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 2 0 0 0 15 17 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 1 0 0 0 19 26 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 43 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 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03867810 > 54.8451 > 5.9541e-05 > 1 > ZINC03867810-1133 $$$$ ZINC03868161 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 1.5807 1.2451 0.4932 C 0 0 0 0 0 0 0.1273 1.1823 -0.0008 C 0 0 0 0 0 0 -0.1521 -0.0606 -0.7393 N 0 0 0 0 0 0 -0.4068 -1.2758 0.0529 C 0 0 0 0 0 0 -1.8824 -1.3505 0.4629 C 0 0 0 0 0 0 0.1204 -0.1561 -2.4522 S 0 0 0 0 0 0 -0.5186 -1.3901 -2.9318 O 0 0 0 0 0 0 -0.2431 1.1484 -3.0257 O 0 0 0 0 0 0 1.8987 -0.3580 -2.5892 C 0 0 0 0 0 0 2.6394 0.5299 -3.3934 C 0 0 0 0 0 0 4.0398 0.3978 -3.4741 C 0 0 0 0 0 0 4.6950 -0.6196 -2.7505 C 0 0 0 0 0 0 3.9519 -1.5207 -1.9488 C 0 0 0 0 0 0 2.5498 -1.3769 -1.8687 C 0 0 0 0 0 0 4.6285 -2.5928 -1.1460 C 0 0 0 0 0 0 4.1606 -2.9612 -0.0695 O 0 0 0 0 0 0 5.7113 -3.1316 -1.7215 N 0 0 0 0 0 0 6.4856 -4.1029 -1.1727 N 0 0 0 0 0 0 7.5316 -4.4837 -1.8220 C 0 0 0 0 0 0 7.9554 -3.9039 -3.1160 C 0 0 0 0 0 0 7.5665 -4.5201 -4.3351 C 0 0 0 0 0 0 7.9415 -3.9409 -5.5649 C 0 0 0 0 0 0 8.6958 -2.7538 -5.5958 C 0 0 0 0 0 0 9.0847 -2.1421 -4.3901 C 0 0 0 0 0 0 8.7202 -2.7063 -3.1502 C 0 0 0 0 0 0 9.1648 -2.0048 -1.8738 C 0 0 0 0 0 0 9.0955 -2.1425 -6.9231 C 0 0 0 0 0 0 6.7382 -5.7975 -4.3547 C 0 0 0 0 0 0 1.7470 2.1528 1.0736 H 0 0 0 0 0 0 1.8319 0.3988 1.1323 H 0 0 0 0 0 0 2.2866 1.2601 -0.3363 H 0 0 0 0 0 0 -0.0860 2.0391 -0.6415 H 0 0 0 0 0 0 -0.5563 1.2623 0.8446 H 0 0 0 0 0 0 -0.1600 -2.1602 -0.5347 H 0 0 0 0 0 0 0.2380 -1.2989 0.9314 H 0 0 0 0 0 0 -2.5295 -1.3503 -0.4153 H 0 0 0 0 0 0 -2.0835 -2.2649 1.0211 H 0 0 0 0 0 0 -2.1703 -0.5082 1.0915 H 0 0 0 0 0 0 2.1283 1.3117 -3.9369 H 0 0 0 0 0 0 4.6104 1.0834 -4.0843 H 0 0 0 0 0 0 5.7724 -0.6906 -2.8085 H 0 0 0 0 0 0 1.9718 -2.0472 -1.2513 H 0 0 0 0 0 0 6.0029 -2.8058 -2.6312 H 0 0 0 0 0 0 8.1457 -5.2804 -1.4014 H 0 0 0 0 0 0 7.6482 -4.4088 -6.4941 H 0 0 0 0 0 0 9.6700 -1.2339 -4.4196 H 0 0 0 0 0 0 9.7734 -1.1264 -2.0897 H 0 0 0 0 0 0 8.3025 -1.6770 -1.2922 H 0 0 0 0 0 0 9.7617 -2.6760 -1.2554 H 0 0 0 0 0 0 10.0440 -2.5618 -7.2595 H 0 0 0 0 0 0 8.3424 -2.3413 -7.6862 H 0 0 0 0 0 0 9.2089 -1.0614 -6.8381 H 0 0 0 0 0 0 5.7808 -5.6430 -3.8554 H 0 0 0 0 0 0 6.5312 -6.1260 -5.3735 H 0 0 0 0 0 0 7.2662 -6.6052 -3.8468 H 0 0 0 0 0 0 1 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 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 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 40 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 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 28 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 27 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC03868161 > 16.2534 > 0.000103672 > 1 > ZINC03868161-1134 $$$$ ZINC03868162 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 -0.7787 -0.4801 -3.6454 C 0 0 0 0 0 0 -1.7364 -1.3335 -4.4943 C 0 0 0 0 0 0 -1.4261 -2.7769 -4.4286 N 0 0 0 0 0 0 -1.4245 -3.4208 -3.0974 C 0 0 0 0 0 0 -2.7191 -3.1595 -2.3112 C 0 0 0 0 0 0 -0.4744 -3.4874 -5.6998 S 0 0 0 0 0 0 -0.5171 -4.9465 -5.5258 O 0 0 0 0 0 0 -0.8985 -2.8728 -6.9668 O 0 0 0 0 0 0 1.1863 -2.9286 -5.3227 C 0 0 0 0 0 0 1.8034 -1.9549 -6.1319 C 0 0 0 0 0 0 3.0983 -1.5014 -5.8114 C 0 0 0 0 0 0 3.7701 -2.0234 -4.6866 C 0 0 0 0 0 0 3.1567 -3.0138 -3.8807 C 0 0 0 0 0 0 1.8571 -3.4592 -4.2057 C 0 0 0 0 0 0 3.8385 -3.5615 -2.6618 C 0 0 0 0 0 0 3.1852 -3.8848 -1.6710 O 0 0 0 0 0 0 5.1653 -3.7130 -2.7736 N 0 0 0 0 0 0 5.9758 -4.1978 -1.7976 N 0 0 0 0 0 0 7.2465 -4.2550 -2.0085 C 0 0 0 0 0 0 7.9363 -3.7249 -3.2034 C 0 0 0 0 0 0 7.8029 -2.3551 -3.5271 C 0 0 0 0 0 0 8.4402 -1.8184 -4.6607 C 0 0 0 0 0 0 9.2258 -2.6478 -5.4831 C 0 0 0 0 0 0 9.3762 -4.0110 -5.1608 C 0 0 0 0 0 0 8.7394 -4.5572 -4.0254 C 0 0 0 0 0 0 8.9235 -6.0370 -3.7224 C 0 0 0 0 0 0 9.9187 -2.0758 -6.7028 C 0 0 0 0 0 0 -0.8566 -0.7113 -2.5834 H 0 0 0 0 0 0 0.2595 -0.6202 -3.9440 H 0 0 0 0 0 0 -1.0099 0.5789 -3.7613 H 0 0 0 0 0 0 -1.6977 -1.0005 -5.5321 H 0 0 0 0 0 0 -2.7672 -1.1697 -4.1805 H 0 0 0 0 0 0 -1.3153 -4.4987 -3.2224 H 0 0 0 0 0 0 -0.5551 -3.0924 -2.5272 H 0 0 0 0 0 0 -2.7293 -3.7426 -1.3901 H 0 0 0 0 0 0 -2.8272 -2.1127 -2.0295 H 0 0 0 0 0 0 -3.5953 -3.4491 -2.8923 H 0 0 0 0 0 0 1.2760 -1.5573 -6.9872 H 0 0 0 0 0 0 3.5709 -0.7472 -6.4245 H 0 0 0 0 0 0 4.7535 -1.6459 -4.4436 H 0 0 0 0 0 0 1.3662 -4.2084 -3.6003 H 0 0 0 0 0 0 5.6196 -3.4753 -3.6424 H 0 0 0 0 0 0 7.8665 -4.7386 -1.2529 H 0 0 0 0 0 0 7.2137 -1.7055 -2.8946 H 0 0 0 0 0 0 8.3299 -0.7681 -4.8904 H 0 0 0 0 0 0 9.9865 -4.6415 -5.7921 H 0 0 0 0 0 0 7.9589 -6.5445 -3.6816 H 0 0 0 0 0 0 9.5244 -6.5301 -4.4870 H 0 0 0 0 0 0 9.4274 -6.1724 -2.7649 H 0 0 0 0 0 0 10.9387 -1.7826 -6.4530 H 0 0 0 0 0 0 9.9601 -2.8116 -7.5065 H 0 0 0 0 0 0 9.3918 -1.1983 -7.0789 H 0 0 0 0 0 0 1 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 6 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 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 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 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 42 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 27 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03868162 > 14.1725 > 4.40498e-05 > 1 > ZINC03868162-1135 $$$$ ZINC03868163 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 10.7538 1.1842 -3.2945 C 0 0 0 0 0 0 9.2721 1.3063 -2.9212 C 0 0 0 0 0 0 8.7892 0.0477 -2.3336 N 0 0 0 0 0 0 8.1156 -0.9106 -3.2271 C 0 0 0 0 0 0 6.7034 -0.4500 -3.6219 C 0 0 0 0 0 0 8.7635 -0.1595 -0.6100 S 0 0 0 0 0 0 9.8322 0.6861 -0.0571 O 0 0 0 0 0 0 8.7283 -1.6038 -0.3389 O 0 0 0 0 0 0 7.1864 0.5537 -0.1439 C 0 0 0 0 0 0 7.0927 1.9402 0.0815 C 0 0 0 0 0 0 5.8556 2.5054 0.4477 C 0 0 0 0 0 0 4.7170 1.6841 0.5784 C 0 0 0 0 0 0 4.8046 0.2898 0.3396 C 0 0 0 0 0 0 6.0549 -0.2722 -0.0031 C 0 0 0 0 0 0 3.6052 -0.6037 0.4780 C 0 0 0 0 0 0 3.7301 -1.7839 0.7988 O 0 0 0 0 0 0 2.4366 -0.0362 0.1480 N 0 0 0 0 0 0 1.2313 -0.6609 0.1769 N 0 0 0 0 0 0 0.1786 -0.0122 -0.1893 C 0 0 0 0 0 0 0.1676 1.3597 -0.7421 C 0 0 0 0 0 0 0.9543 1.6566 -1.8796 C 0 0 0 0 0 0 0.9768 2.9555 -2.4240 C 0 0 0 0 0 0 0.1995 3.9698 -1.8337 C 0 0 0 0 0 0 -0.5998 3.6826 -0.7120 C 0 0 0 0 0 0 -0.6252 2.3834 -0.1607 C 0 0 0 0 0 0 -1.4977 2.1217 1.0584 C 0 0 0 0 0 0 1.8319 3.2576 -3.6376 C 0 0 0 0 0 0 11.3606 0.9535 -2.4178 H 0 0 0 0 0 0 10.9151 0.3945 -4.0283 H 0 0 0 0 0 0 11.1275 2.1161 -3.7189 H 0 0 0 0 0 0 8.6869 1.5706 -3.8011 H 0 0 0 0 0 0 9.1388 2.1163 -2.2034 H 0 0 0 0 0 0 8.7257 -1.0539 -4.1195 H 0 0 0 0 0 0 8.0641 -1.8861 -2.7414 H 0 0 0 0 0 0 6.2292 -1.1925 -4.2640 H 0 0 0 0 0 0 6.0629 -0.3217 -2.7513 H 0 0 0 0 0 0 6.7159 0.4908 -4.1706 H 0 0 0 0 0 0 7.9752 2.5559 -0.0159 H 0 0 0 0 0 0 5.7835 3.5671 0.6367 H 0 0 0 0 0 0 3.7820 2.1361 0.8785 H 0 0 0 0 0 0 6.1515 -1.3368 -0.1690 H 0 0 0 0 0 0 2.4215 0.9271 -0.1500 H 0 0 0 0 0 0 -0.7868 -0.5058 -0.0732 H 0 0 0 0 0 0 1.5414 0.8751 -2.3428 H 0 0 0 0 0 0 0.2065 4.9711 -2.2412 H 0 0 0 0 0 0 -1.1953 4.4720 -0.2758 H 0 0 0 0 0 0 -0.8995 1.7365 1.8851 H 0 0 0 0 0 0 -1.9884 3.0328 1.4018 H 0 0 0 0 0 0 -2.2750 1.3938 0.8241 H 0 0 0 0 0 0 2.8417 3.5300 -3.3299 H 0 0 0 0 0 0 1.8948 2.3900 -4.2953 H 0 0 0 0 0 0 1.4144 4.0839 -4.2140 H 0 0 0 0 0 0 1 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 6 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 5 36 1 0 0 0 5 37 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 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 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 42 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 27 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 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03868163 > 17.3092 > 9.54084e-05 > 1 > ZINC03868163-1136 $$$$ ZINC03868243 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -1.4667 3.7622 -4.1771 C 0 0 0 0 0 0 -0.7255 3.8088 -2.8566 C 0 0 0 0 0 0 -1.2579 3.1633 -1.7233 C 0 0 0 0 0 0 -0.5719 3.2149 -0.4956 C 0 0 0 0 0 0 0.6489 3.9123 -0.3912 C 0 0 0 0 0 0 1.1903 4.5577 -1.5252 C 0 0 0 0 0 0 0.4949 4.5069 -2.7546 C 0 0 0 0 0 0 2.3663 5.2518 -1.3916 O 0 0 0 0 0 0 3.3662 4.9642 -2.3658 C 0 0 0 0 0 0 4.6769 5.6090 -1.9183 C 0 0 0 0 0 0 5.7504 5.0420 -2.1161 O 0 0 0 0 0 0 4.5614 6.8059 -1.3252 N 0 0 0 0 0 0 5.5874 7.4989 -0.7704 N 0 0 0 0 0 0 5.3856 8.6578 -0.2418 C 0 0 0 0 0 0 4.0944 9.3631 -0.1075 C 0 0 0 0 0 0 4.0605 10.7425 -0.3960 C 0 0 0 0 0 0 2.8595 11.4814 -0.2745 C 0 0 0 0 0 0 1.6901 10.8168 0.1593 C 0 0 0 0 0 0 1.6993 9.4322 0.4428 C 0 0 0 0 0 0 2.9148 8.7149 0.3246 C 0 0 0 0 0 0 0.5051 8.8619 0.8345 O 0 0 0 0 0 0 0.4401 7.4508 0.9677 C 0 0 0 0 0 0 0.5149 11.5169 0.2625 O 0 0 0 0 0 0 0.2222 12.1186 1.4285 C 0 0 0 0 0 0 0.9141 12.1168 2.4478 O 0 0 0 0 0 0 -1.1121 12.8458 1.3834 C 0 0 0 0 0 0 2.7548 12.8280 -0.5599 O 0 0 0 0 0 0 3.9350 13.5455 -0.8886 C 0 0 0 0 0 0 1.3858 3.9334 0.9350 C 0 0 0 0 0 0 -0.7690 3.7620 -5.0151 H 0 0 0 0 0 0 -2.0783 2.8624 -4.2505 H 0 0 0 0 0 0 -2.1197 4.6299 -4.2728 H 0 0 0 0 0 0 -2.1935 2.6264 -1.7893 H 0 0 0 0 0 0 -0.9863 2.7113 0.3658 H 0 0 0 0 0 0 0.8843 5.0154 -3.6234 H 0 0 0 0 0 0 3.5061 3.8866 -2.4684 H 0 0 0 0 0 0 3.0985 5.3682 -3.3421 H 0 0 0 0 0 0 3.6392 7.2047 -1.2307 H 0 0 0 0 0 0 6.2645 9.1892 0.1257 H 0 0 0 0 0 0 4.9723 11.2196 -0.7222 H 0 0 0 0 0 0 2.9611 7.6677 0.5825 H 0 0 0 0 0 0 -0.5838 7.1555 1.1962 H 0 0 0 0 0 0 0.7255 6.9528 0.0411 H 0 0 0 0 0 0 1.0737 7.0982 1.7822 H 0 0 0 0 0 0 -1.9146 12.1429 1.1621 H 0 0 0 0 0 0 -1.3170 13.3192 2.3432 H 0 0 0 0 0 0 -1.0945 13.6142 0.6112 H 0 0 0 0 0 0 3.6870 14.5972 -1.0318 H 0 0 0 0 0 0 4.6738 13.4880 -0.0880 H 0 0 0 0 0 0 4.3766 13.1826 -1.8176 H 0 0 0 0 0 0 2.0809 3.0952 0.9856 H 0 0 0 0 0 0 1.9564 4.8528 1.0623 H 0 0 0 0 0 0 0.6897 3.8535 1.7702 H 0 0 0 0 0 0 1 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 9 10 1 0 0 0 9 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 14 2 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 27 1 0 0 0 18 19 2 0 0 0 18 23 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 22 42 1 0 0 0 22 43 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 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC03868243 > 19.9466 > 0.000107113 > 1 > ZINC03868243-1137 $$$$ ZINC03868280 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.6010 1.2652 7.7241 C 0 0 0 0 0 0 -1.3221 0.3582 6.7797 C 0 0 0 0 0 0 -2.4442 0.5967 6.0374 C 0 0 0 0 0 0 -2.7068 -0.5803 5.2943 C 0 0 0 0 0 0 -1.7585 -1.5225 5.5819 C 0 0 0 0 0 0 -0.9019 -0.9462 6.5180 N 0 0 0 0 0 0 0.2520 -1.5996 7.1254 C 0 0 0 0 0 0 1.5427 -1.3279 6.3459 C 0 0 0 0 0 0 2.6105 -2.0206 6.9730 O 0 0 0 0 0 0 3.8569 -1.7811 6.3420 C 0 0 0 0 0 0 -1.5684 -2.9189 5.0709 C 0 0 0 0 0 0 -3.8214 -0.7260 4.3454 C 0 0 0 0 0 0 -3.7004 -0.6507 3.0610 N 0 0 0 0 0 0 -2.4884 -0.3370 2.4979 N 0 0 0 0 0 0 -1.9717 0.8997 2.4336 C 0 0 0 0 0 0 -2.4916 1.9465 2.8320 O 0 0 0 0 0 0 -0.6231 0.8270 1.7091 C 0 0 1 0 0 0 -0.7084 -0.5547 1.2685 N 0 0 0 0 0 0 -1.7374 -1.2112 1.8091 C 0 0 0 0 0 0 -1.9426 -2.4147 1.6642 O 0 0 0 0 0 0 -0.5712 1.7806 0.5018 C 0 0 0 0 0 0 0.5587 1.0678 2.6662 C 0 0 0 0 0 0 0.5885 2.2050 3.5068 C 0 0 0 0 0 0 1.6726 2.4388 4.3741 C 0 0 0 0 0 0 2.7710 1.5472 4.4047 C 0 0 0 0 0 0 2.7574 0.4308 3.5486 C 0 0 0 0 0 0 1.6667 0.1875 2.6932 C 0 0 0 0 0 0 3.8678 1.6916 5.2248 O 0 0 0 0 0 0 3.8636 2.7575 6.1627 C 0 0 0 0 0 0 0.4369 1.4033 7.4220 H 0 0 0 0 0 0 -1.0697 2.2491 7.7478 H 0 0 0 0 0 0 -0.6162 0.8676 8.7389 H 0 0 0 0 0 0 -3.0045 1.5207 6.0137 H 0 0 0 0 0 0 0.3562 -1.2585 8.1548 H 0 0 0 0 0 0 0.0702 -2.6719 7.1867 H 0 0 0 0 0 0 1.4362 -1.6582 5.3116 H 0 0 0 0 0 0 1.7487 -0.2577 6.3307 H 0 0 0 0 0 0 4.1240 -0.7246 6.3830 H 0 0 0 0 0 0 4.6397 -2.3435 6.8508 H 0 0 0 0 0 0 3.8398 -2.0981 5.2985 H 0 0 0 0 0 0 -0.5862 -3.0379 4.6135 H 0 0 0 0 0 0 -1.6640 -3.6470 5.8760 H 0 0 0 0 0 0 -2.3117 -3.1719 4.3147 H 0 0 0 0 0 0 -4.8111 -0.9104 4.7630 H 0 0 0 0 0 0 -0.0097 -1.0058 0.7037 H 0 0 0 0 0 0 -1.4250 1.6386 -0.1622 H 0 0 0 0 0 0 0.3365 1.6297 -0.0824 H 0 0 0 0 0 0 -0.5832 2.8219 0.8267 H 0 0 0 0 0 0 -0.2292 2.9119 3.5001 H 0 0 0 0 0 0 1.6365 3.3153 5.0024 H 0 0 0 0 0 0 3.5946 -0.2513 3.5540 H 0 0 0 0 0 0 1.7046 -0.6824 2.0557 H 0 0 0 0 0 0 4.7730 2.7132 6.7616 H 0 0 0 0 0 0 3.8447 3.7271 5.6633 H 0 0 0 0 0 0 3.0155 2.6845 6.8450 H 0 0 0 0 0 0 1 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 12 1 0 0 0 5 6 1 0 0 0 5 11 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 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 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 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 45 1 0 0 0 19 20 2 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03868280 > 17_R_18_15_22_21 > 34.56 > 0.000103786 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC03868280-1138 $$$$ ZINC03868327 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -1.5065 13.8548 3.0729 C 0 0 0 0 0 0 -1.7725 12.3761 2.7679 C 0 0 0 0 0 0 -2.1792 12.2085 1.3636 N 0 0 0 0 0 0 -3.6227 12.2097 1.0707 C 0 0 0 0 0 0 -4.3017 10.8939 1.4838 C 0 0 0 0 0 0 -1.0238 11.7079 0.1693 S 0 0 0 0 0 0 0.3009 12.1478 0.6291 O 0 0 0 0 0 0 -1.5411 12.1213 -1.1434 O 0 0 0 0 0 0 -1.0899 9.9281 0.2642 C 0 0 0 0 0 0 -1.7415 9.1835 -0.7326 C 0 0 0 0 0 0 -1.7728 7.7789 -0.6110 C 0 0 0 0 0 0 -1.1438 7.1836 0.4963 C 0 0 0 0 0 0 -0.5051 7.9005 1.4502 N 0 0 0 0 0 0 -0.4743 9.2479 1.3262 C 0 0 0 0 0 0 -1.1708 5.8457 0.6338 N 0 0 0 0 0 0 -0.2909 5.2661 1.5600 N 0 0 0 0 0 0 -0.1714 3.8991 1.7546 C 0 0 0 0 0 0 -0.8892 2.9676 1.0923 C 0 0 0 0 0 0 -0.7755 1.4617 1.3048 C 0 0 0 0 0 0 0.0848 1.1409 2.5536 C 0 0 0 0 0 0 1.3155 2.0548 2.6871 C 0 0 1 0 0 0 1.9175 1.9525 1.7836 H 0 0 0 0 0 0 0.8695 3.5242 2.7962 C 0 0 0 0 0 0 2.1998 1.6476 3.8748 C 0 0 0 0 0 0 -0.1485 0.8320 0.0465 C 0 0 0 0 0 0 -2.1839 0.8726 1.5023 C 0 0 0 0 0 0 -0.7171 14.2504 2.4323 H 0 0 0 0 0 0 -2.3989 14.4613 2.9173 H 0 0 0 0 0 0 -1.1897 13.9879 4.1074 H 0 0 0 0 0 0 -2.5373 11.9859 3.4387 H 0 0 0 0 0 0 -0.8689 11.7967 2.9591 H 0 0 0 0 0 0 -4.0909 13.0493 1.5854 H 0 0 0 0 0 0 -3.7760 12.3878 0.0054 H 0 0 0 0 0 0 -3.8760 10.0387 0.9611 H 0 0 0 0 0 0 -4.2176 10.7064 2.5537 H 0 0 0 0 0 0 -5.3648 10.9228 1.2437 H 0 0 0 0 0 0 -2.2161 9.6761 -1.5684 H 0 0 0 0 0 0 -2.2754 7.1861 -1.3607 H 0 0 0 0 0 0 0.0472 9.7876 2.1022 H 0 0 0 0 0 0 -1.4911 5.2837 -0.1394 H 0 0 0 0 0 0 0.2379 5.9360 2.1125 H 0 0 0 0 0 0 -1.6210 3.2699 0.3597 H 0 0 0 0 0 0 -0.5209 1.2580 3.4539 H 0 0 0 0 0 0 0.3898 0.0935 2.5389 H 0 0 0 0 0 0 0.4261 3.6991 3.7776 H 0 0 0 0 0 0 1.7338 4.1856 2.7186 H 0 0 0 0 0 0 2.5488 0.6199 3.7708 H 0 0 0 0 0 0 3.0801 2.2871 3.9461 H 0 0 0 0 0 0 1.6581 1.7208 4.8184 H 0 0 0 0 0 0 -0.0430 -0.2484 0.1506 H 0 0 0 0 0 0 0.8423 1.2392 -0.1566 H 0 0 0 0 0 0 -0.7592 1.0158 -0.8381 H 0 0 0 0 0 0 -2.1439 -0.2044 1.6694 H 0 0 0 0 0 0 -2.6840 1.3194 2.3628 H 0 0 0 0 0 0 -2.8179 1.0455 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 3 1 0 0 0 2 30 1 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 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 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 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 23 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 26 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 23 1 0 0 0 21 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 47 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 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 M END > ZINC03868327 > 21_S_23_20_24_22 > -47.9432 > 0.000121877 > 1 > 21_S_23_20_24_22 > 21_S_23_20_24_22 > ZINC03868327-1139 $$$$ ZINC03868453 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -4.4351 1.5310 0.0398 C 0 0 0 0 0 0 -3.3245 2.3554 -0.6164 C 0 0 0 0 0 0 -2.0680 1.8022 -0.2688 O 0 0 0 0 0 0 -0.9438 2.3726 -0.7401 C 0 0 0 0 0 0 -0.9183 3.3628 -1.4670 O 0 0 0 0 0 0 0.1841 1.6965 -0.2993 N 0 0 0 0 0 0 0.1641 0.5831 0.4869 N 0 0 0 0 0 0 1.2748 0.0355 0.8461 C 0 0 0 0 0 0 2.6210 0.5678 0.5705 C 0 0 0 0 0 0 2.9611 1.8978 0.8999 C 0 0 0 0 0 0 4.2392 2.3954 0.5939 C 0 0 0 0 0 0 5.1822 1.5742 -0.0568 C 0 0 0 0 0 0 4.8785 0.2250 -0.3368 C 0 0 0 0 0 0 3.5905 -0.2716 -0.0176 C 0 0 0 0 0 0 5.8738 -0.5367 -0.9065 O 0 0 0 0 0 0 5.5072 -1.7573 -1.5311 C 0 0 0 0 0 0 6.3948 2.0905 -0.4242 O 0 0 0 0 0 0 6.5427 2.6214 -2.0263 S 0 0 0 0 0 0 7.8715 3.2391 -2.1617 O 0 0 0 0 0 0 6.1274 1.5304 -2.9236 O 0 0 0 0 0 0 5.2703 3.9086 -2.0335 C 0 0 0 0 0 0 4.0598 3.6188 -2.7006 C 0 0 0 0 0 0 2.9972 4.5438 -2.6882 C 0 0 0 0 0 0 3.1529 5.7716 -2.0162 C 0 0 0 0 0 0 4.3592 6.0703 -1.3548 C 0 0 0 0 0 0 5.4257 5.1444 -1.3488 C 0 0 0 0 0 0 6.6986 5.5035 -0.5997 C 0 0 0 0 0 0 1.6975 4.2189 -3.3961 C 0 0 0 0 0 0 -4.4013 0.4943 -0.2956 H 0 0 0 0 0 0 -4.3357 1.5368 1.1253 H 0 0 0 0 0 0 -5.4166 1.9335 -0.2102 H 0 0 0 0 0 0 -3.3766 3.3928 -0.2830 H 0 0 0 0 0 0 -3.4422 2.3523 -1.7010 H 0 0 0 0 0 0 1.0796 2.0474 -0.6040 H 0 0 0 0 0 0 1.2203 -0.9090 1.3889 H 0 0 0 0 0 0 2.2409 2.5435 1.3838 H 0 0 0 0 0 0 4.4845 3.4204 0.8323 H 0 0 0 0 0 0 3.3250 -1.2957 -0.2324 H 0 0 0 0 0 0 6.3672 -2.1562 -2.0691 H 0 0 0 0 0 0 5.2021 -2.5041 -0.7974 H 0 0 0 0 0 0 4.7050 -1.6109 -2.2560 H 0 0 0 0 0 0 3.9473 2.6728 -3.2115 H 0 0 0 0 0 0 2.3460 6.4912 -2.0052 H 0 0 0 0 0 0 4.4565 7.0188 -0.8457 H 0 0 0 0 0 0 7.5114 5.6957 -1.3012 H 0 0 0 0 0 0 6.5649 6.4014 0.0042 H 0 0 0 0 0 0 7.0036 4.7007 0.0718 H 0 0 0 0 0 0 1.7921 4.4053 -4.4660 H 0 0 0 0 0 0 1.4268 3.1725 -3.2522 H 0 0 0 0 0 0 0.8768 4.8280 -3.0149 H 0 0 0 0 0 0 1 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 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 17 1 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 16 39 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 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 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 27 45 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 28 50 1 0 0 0 M END > ZINC03868453 > 25.7954 > 0.000104792 > 1 > ZINC03868453-1140 $$$$ ZINC03873755 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.0630 1.4939 4.8126 C 0 0 0 0 0 0 -0.6833 1.1536 4.2732 C 0 0 0 0 0 0 0.3331 1.3474 4.9384 O 0 0 0 0 0 0 -0.7263 0.6147 3.0468 O 0 0 0 0 0 0 0.4964 0.3086 2.3964 C 0 0 0 0 0 0 0.2947 -0.4808 1.1078 C 0 0 0 0 0 0 0.4621 0.1794 -0.1308 C 0 0 0 0 0 0 0.3142 -0.5255 -1.3356 C 0 0 0 0 0 0 0.0078 -1.8953 -1.3184 C 0 0 0 0 0 0 -0.1646 -2.5990 -0.1019 C 0 0 0 0 0 0 -0.0272 -1.8661 1.1212 C 0 0 0 0 0 0 -0.2692 -2.7939 2.1489 N 0 0 0 0 0 0 -0.5316 -4.0538 1.6045 C 0 0 0 0 0 0 -0.4714 -3.9597 0.2352 C 0 0 0 0 0 0 -0.7009 -4.9823 -0.7352 N 0 3 0 0 0 0 -0.0545 -4.9432 -1.7733 O 0 0 0 0 0 0 -1.5096 -5.8620 -0.4532 O 0 5 0 0 0 0 -0.7386 -5.1968 2.4582 C 0 0 0 0 0 0 -0.4540 -6.4891 2.2171 C 0 0 0 0 0 0 0.3977 -8.0836 3.9040 C 0 0 0 0 0 0 -1.6086 -8.6362 2.5947 C 0 0 0 0 0 0 -0.2626 -2.5235 3.5331 C 0 0 0 0 0 0 0.9499 -2.5101 4.2507 C 0 0 0 0 0 0 0.9433 -2.2558 5.6360 C 0 0 0 0 0 0 -0.2790 -2.0362 6.3180 C 0 0 0 0 0 0 -1.4866 -2.0877 5.5948 C 0 0 0 0 0 0 -1.4832 -2.3199 4.2070 C 0 0 0 0 0 0 -0.3695 -1.7811 7.6657 O 0 0 0 0 0 0 0.7887 -1.2772 8.3171 C 0 0 0 0 0 0 0.7732 1.5049 -0.1801 O 0 0 0 0 0 0 -2.7669 0.6923 4.5925 H 0 0 0 0 0 0 -2.0206 1.6337 5.8927 H 0 0 0 0 0 0 -2.4256 2.4148 4.3568 H 0 0 0 0 0 0 1.1534 -0.2542 3.0567 H 0 0 0 0 0 0 1.0238 1.2411 2.1946 H 0 0 0 0 0 0 0.4409 -0.0268 -2.2870 H 0 0 0 0 0 0 -0.0927 -2.4169 -2.2600 H 0 0 0 0 0 0 -1.2122 -4.9653 3.4021 H 0 0 0 0 0 0 0.0232 -6.8450 1.3131 H 0 0 0 0 0 0 0.9392 -7.2760 4.3998 H 0 0 0 0 0 0 0.1080 -8.8048 4.6700 H 0 0 0 0 0 0 1.0861 -8.5772 3.2156 H 0 0 0 0 0 0 -1.0561 -9.1732 1.8215 H 0 0 0 0 0 0 -1.9218 -9.3573 3.3514 H 0 0 0 0 0 0 -2.5103 -8.2254 2.1366 H 0 0 0 0 0 0 1.8893 -2.6691 3.7412 H 0 0 0 0 0 0 1.8877 -2.2284 6.1583 H 0 0 0 0 0 0 -2.4206 -1.9165 6.1107 H 0 0 0 0 0 0 -2.4168 -2.3254 3.6631 H 0 0 0 0 0 0 1.5519 -2.0484 8.4254 H 0 0 0 0 0 0 1.2107 -0.4242 7.7826 H 0 0 0 0 0 0 0.5204 -0.9381 9.3177 H 0 0 0 0 0 0 0.8242 1.8676 -1.0521 H 0 0 0 0 0 0 -0.7880 -7.5567 3.1908 N 0 3 0 0 0 0 -1.3731 -7.1455 3.9063 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 5 1 0 0 0 5 6 1 0 0 0 5 34 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 30 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 14 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 22 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 2 0 0 0 18 38 1 0 0 0 19 39 1 0 0 0 19 54 1 0 0 0 20 40 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 20 54 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 54 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 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 54 55 1 0 0 0 M CHG 3 15 1 17 -1 54 1 M END > ZINC03873755 > 32.7588 > 5.32991e-05 > 1 > ZINC03873755-1141 $$$$ ZINC03887128 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -9.5068 9.2047 -2.3859 C 0 0 0 0 0 0 -8.0892 8.7435 -2.0298 C 0 0 0 0 0 0 -7.9138 8.7189 -0.5693 N 0 0 0 0 0 0 -7.2964 9.8986 0.0593 C 0 0 0 0 0 0 -5.7792 9.9570 -0.1790 C 0 0 0 0 0 0 -8.1299 7.2422 0.3167 S 0 0 0 0 0 0 -9.0674 6.4072 -0.4485 O 0 0 0 0 0 0 -8.4094 7.6028 1.7146 O 0 0 0 0 0 0 -6.5130 6.4825 0.2379 C 0 0 0 0 0 0 -5.6571 6.5316 1.3551 C 0 0 0 0 0 0 -4.3787 5.9447 1.2789 C 0 0 0 0 0 0 -3.9537 5.3124 0.0895 C 0 0 0 0 0 0 -4.8357 5.2549 -1.0215 C 0 0 0 0 0 0 -6.1143 5.8366 -0.9462 C 0 0 0 0 0 0 -4.4561 4.6082 -2.1330 N 0 0 0 0 0 0 -2.7229 4.7565 0.0175 N 0 0 0 0 0 0 -1.6908 5.3281 -0.8525 C 0 0 0 0 0 0 -0.7084 4.2588 -1.3668 C 0 0 0 0 0 0 -0.1654 3.4520 -0.2743 N 0 0 0 0 0 0 -1.1947 2.8609 0.5794 C 0 0 0 0 0 0 -2.1893 3.9216 1.0948 C 0 0 0 0 0 0 1.1590 3.3044 -0.0323 C 0 0 0 0 0 0 1.6537 2.0076 0.2313 C 0 0 0 0 0 0 3.0203 1.7918 0.4804 C 0 0 0 0 0 0 3.9103 2.8783 0.4722 C 0 0 0 0 0 0 3.4311 4.1772 0.2211 C 0 0 0 0 0 0 2.0538 4.4116 -0.0290 C 0 0 0 0 0 0 1.5396 5.6771 -0.2426 O 0 0 0 0 0 0 2.4185 6.7902 -0.2003 C 0 0 0 0 0 0 -9.7038 10.2096 -2.0123 H 0 0 0 0 0 0 -9.6535 9.2151 -3.4659 H 0 0 0 0 0 0 -10.2546 8.5363 -1.9569 H 0 0 0 0 0 0 -7.3544 9.4002 -2.4946 H 0 0 0 0 0 0 -7.9159 7.7472 -2.4364 H 0 0 0 0 0 0 -7.7710 10.7995 -0.3310 H 0 0 0 0 0 0 -7.5049 9.8902 1.1301 H 0 0 0 0 0 0 -5.5319 10.0108 -1.2387 H 0 0 0 0 0 0 -5.3534 10.8401 0.2979 H 0 0 0 0 0 0 -5.2711 9.0892 0.2383 H 0 0 0 0 0 0 -5.9825 7.0248 2.2594 H 0 0 0 0 0 0 -3.7204 5.9957 2.1331 H 0 0 0 0 0 0 -6.7978 5.7944 -1.7804 H 0 0 0 0 0 0 -3.6036 4.0926 -1.9401 H 0 0 0 0 0 0 -5.1579 4.0559 -2.6006 H 0 0 0 0 0 0 -1.1397 6.0773 -0.2824 H 0 0 0 0 0 0 -2.1372 5.8574 -1.6954 H 0 0 0 0 0 0 0.0864 4.7232 -1.9511 H 0 0 0 0 0 0 -1.2286 3.5914 -2.0545 H 0 0 0 0 0 0 -1.7290 2.1034 0.0047 H 0 0 0 0 0 0 -0.7454 2.3482 1.4309 H 0 0 0 0 0 0 -1.6851 4.5667 1.8158 H 0 0 0 0 0 0 -3.0042 3.4295 1.6279 H 0 0 0 0 0 0 0.9824 1.1620 0.2253 H 0 0 0 0 0 0 3.3833 0.7927 0.6725 H 0 0 0 0 0 0 4.9618 2.7172 0.6619 H 0 0 0 0 0 0 4.1477 4.9829 0.2330 H 0 0 0 0 0 0 2.8954 6.8856 0.7761 H 0 0 0 0 0 0 3.1834 6.7245 -0.9751 H 0 0 0 0 0 0 1.8487 7.7022 -0.3778 H 0 0 0 0 0 0 1 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 14 2 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 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 25 26 2 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 M END > ZINC03887128 > 14.7052 > 8.16764e-05 > 1 > ZINC03887128-1142 $$$$ ZINC03887179 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -3.9683 -7.2805 0.7502 C 0 0 0 0 0 0 -3.6215 -5.8365 1.1294 C 0 0 0 0 0 0 -2.1746 -5.6081 0.9945 N 0 0 0 0 0 0 -1.3505 -5.7407 2.2076 C 0 0 0 0 0 0 -1.5138 -4.5418 3.1553 C 0 0 0 0 0 0 -1.5268 -4.9120 -0.4575 S 0 0 0 0 0 0 -2.4468 -5.2533 -1.5525 O 0 0 0 0 0 0 -0.1042 -5.2774 -0.5261 O 0 0 0 0 0 0 -1.6487 -3.1542 -0.1534 C 0 0 0 0 0 0 -0.5082 -2.4264 0.2359 C 0 0 0 0 0 0 -0.6173 -1.0439 0.4826 C 0 0 0 0 0 0 -1.8617 -0.3868 0.3291 C 0 0 0 0 0 0 -2.9984 -1.1333 -0.0603 C 0 0 0 0 0 0 -2.8916 -2.5145 -0.3088 C 0 0 0 0 0 0 -4.1826 -0.5180 -0.1953 N 0 0 0 0 0 0 -2.0052 0.9652 0.5507 O 0 0 0 0 0 0 -0.9786 1.8024 0.1916 C 0 0 0 0 0 0 -0.1476 2.3094 1.2115 C 0 0 0 0 0 0 0.9360 3.1542 0.9013 C 0 0 0 0 0 0 1.1887 3.4939 -0.4414 C 0 0 0 0 0 0 0.3535 3.0032 -1.4625 C 0 0 0 0 0 0 -0.7439 2.1658 -1.1597 C 0 0 0 0 0 0 -1.6435 1.6631 -2.2876 C 0 0 0 0 0 0 -2.1859 2.8113 -3.1548 C 0 0 0 0 0 0 -0.9269 0.6029 -3.1367 C 0 0 0 0 0 0 1.8297 3.6853 2.0029 C 0 0 0 0 0 0 -5.0403 -7.4590 0.8340 H 0 0 0 0 0 0 -3.6766 -7.4954 -0.2788 H 0 0 0 0 0 0 -3.4592 -7.9948 1.3974 H 0 0 0 0 0 0 -3.9509 -5.6280 2.1468 H 0 0 0 0 0 0 -4.1625 -5.1475 0.4805 H 0 0 0 0 0 0 -1.6203 -6.6635 2.7223 H 0 0 0 0 0 0 -0.3028 -5.8511 1.9246 H 0 0 0 0 0 0 -1.2154 -3.6085 2.6808 H 0 0 0 0 0 0 -2.5410 -4.4276 3.4998 H 0 0 0 0 0 0 -0.8884 -4.6687 4.0393 H 0 0 0 0 0 0 0.4401 -2.9324 0.3459 H 0 0 0 0 0 0 0.2603 -0.4903 0.7819 H 0 0 0 0 0 0 -3.7466 -3.0966 -0.6173 H 0 0 0 0 0 0 -4.2155 0.4889 -0.1004 H 0 0 0 0 0 0 -4.9553 -0.9488 -0.6810 H 0 0 0 0 0 0 -0.3458 2.0346 2.2371 H 0 0 0 0 0 0 2.0212 4.1346 -0.6953 H 0 0 0 0 0 0 0.5625 3.2755 -2.4861 H 0 0 0 0 0 0 -2.5174 1.1868 -1.8459 H 0 0 0 0 0 0 -1.3931 3.3343 -3.6889 H 0 0 0 0 0 0 -2.8890 2.4381 -3.8998 H 0 0 0 0 0 0 -2.7149 3.5431 -2.5432 H 0 0 0 0 0 0 -1.5839 0.2096 -3.9127 H 0 0 0 0 0 0 -0.0415 1.0107 -3.6246 H 0 0 0 0 0 0 -0.6079 -0.2387 -2.5211 H 0 0 0 0 0 0 2.6708 3.0105 2.1633 H 0 0 0 0 0 0 2.2224 4.6691 1.7444 H 0 0 0 0 0 0 1.2802 3.7793 2.9400 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 5 36 1 0 0 0 6 7 2 0 0 0 6 8 2 0 0 0 6 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 16 1 0 0 0 13 14 1 0 0 0 13 15 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 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 26 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 23 25 1 0 0 0 23 45 1 0 0 0 24 46 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 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 M END > ZINC03887179 > -9.79411 > 8.89809e-05 > 1 > ZINC03887179-1143 $$$$ ZINC03889293 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -0.9145 2.9737 1.5773 C 0 0 0 0 0 0 -1.5875 1.6083 1.3733 C 0 0 0 0 0 0 -0.6442 0.4672 0.9138 C 0 0 2 0 0 0 -0.0361 0.8613 0.0986 H 0 0 0 0 0 0 -1.4757 -0.6646 0.2822 C 0 0 0 0 0 0 0.3231 -0.0830 2.0098 C 0 0 1 0 0 0 0.7997 -0.9809 1.6108 H 0 0 0 0 0 0 1.5004 0.8295 2.3855 C 0 0 0 0 0 0 1.6009 1.2787 3.5294 O 0 0 0 0 0 0 2.3704 1.1021 1.4049 N 0 0 0 0 0 0 3.4438 1.9247 1.5247 N 0 0 0 0 0 0 4.1048 2.2610 0.4698 C 0 0 0 0 0 0 3.7213 1.9465 -0.9220 C 0 0 0 0 0 0 4.6944 1.4592 -1.8169 C 0 0 0 0 0 0 4.3430 1.1511 -3.1461 C 0 0 0 0 0 0 3.0246 1.3283 -3.6099 C 0 0 0 0 0 0 2.0348 1.8386 -2.7106 C 0 0 0 0 0 0 2.4019 2.1465 -1.3869 C 0 0 0 0 0 0 0.7536 2.0246 -3.1088 N 0 0 0 0 0 0 0.4555 1.7096 -4.3891 C 0 0 0 0 0 0 1.4307 1.2077 -5.2760 C 0 0 0 0 0 0 2.7119 1.0164 -4.8900 N 0 0 0 0 0 0 -0.3876 -0.4778 3.2196 N 0 0 0 0 0 0 -0.8737 -1.7290 3.5144 C 0 0 0 0 0 0 -0.8482 -2.7064 2.7688 O 0 0 0 0 0 0 -1.3790 -1.6966 4.7669 O 0 0 0 0 0 0 -1.9758 -2.8189 5.4298 C 0 0 0 0 0 0 -0.9613 -3.9637 5.6361 C 0 0 0 0 0 0 -2.3815 -2.2635 6.8058 C 0 0 0 0 0 0 -3.2444 -3.3042 4.6964 C 0 0 0 0 0 0 -1.6641 3.7464 1.7497 H 0 0 0 0 0 0 -0.2533 2.9790 2.4430 H 0 0 0 0 0 0 -0.3346 3.2693 0.7030 H 0 0 0 0 0 0 -2.3575 1.7474 0.6133 H 0 0 0 0 0 0 -2.1255 1.3219 2.2777 H 0 0 0 0 0 0 -2.2063 -1.0665 0.9844 H 0 0 0 0 0 0 -0.8437 -1.4912 -0.0437 H 0 0 0 0 0 0 -2.0237 -0.3118 -0.5918 H 0 0 0 0 0 0 2.2150 0.7223 0.4827 H 0 0 0 0 0 0 5.0300 2.8208 0.6123 H 0 0 0 0 0 0 5.7138 1.3082 -1.4860 H 0 0 0 0 0 0 5.0877 0.7699 -3.8287 H 0 0 0 0 0 0 1.6516 2.5629 -0.7307 H 0 0 0 0 0 0 -0.5659 1.8580 -4.7092 H 0 0 0 0 0 0 1.1804 0.9593 -6.2974 H 0 0 0 0 0 0 -0.3787 0.1862 3.9806 H 0 0 0 0 0 0 -0.0580 -3.6075 6.1324 H 0 0 0 0 0 0 -1.3840 -4.7583 6.2513 H 0 0 0 0 0 0 -0.6595 -4.4193 4.6929 H 0 0 0 0 0 0 -3.0860 -1.4366 6.7079 H 0 0 0 0 0 0 -2.8554 -3.0282 7.4220 H 0 0 0 0 0 0 -1.5154 -1.8899 7.3535 H 0 0 0 0 0 0 -3.0146 -3.7385 3.7233 H 0 0 0 0 0 0 -3.7623 -4.0716 5.2720 H 0 0 0 0 0 0 -3.9452 -2.4849 4.5331 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 3 5 1 0 0 0 3 6 1 0 0 0 5 36 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 23 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 12 13 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 14 41 1 0 0 0 15 16 1 0 0 0 15 42 1 0 0 0 16 22 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 19 2 0 0 0 18 43 1 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 23 24 1 0 0 0 23 46 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 29 1 0 0 0 27 30 1 0 0 0 28 47 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 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03889293 > 3_S_6_2_5_4 > 6_S_23_8_3_7 > 26.7466 > 5.68201e-05 > 1 > 3_S_6_2_5_4 > 6_S_23_8_3_7 > 3_S_6_2_5_4 > 6_S_23_8_3_7 > ZINC03889293-1144 $$$$ ZINC03889311 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -0.4546 8.3813 1.9798 C 0 0 0 0 0 0 -0.6670 7.6776 0.6309 C 0 0 0 0 0 0 0.6792 7.5060 -0.0937 C 0 0 0 0 0 0 -1.4011 6.3339 0.8333 C 0 0 0 0 0 0 -1.8968 5.6322 -0.4551 C 0 0 1 0 0 0 -1.0780 5.5713 -1.1732 H 0 0 0 0 0 0 -2.3392 4.1885 -0.2001 C 0 0 0 0 0 0 -3.5357 3.9100 -0.1067 O 0 0 0 0 0 0 -1.3499 3.2974 -0.0642 N 0 0 0 0 0 0 -1.5102 1.9881 0.2538 N 0 0 0 0 0 0 -0.4683 1.2739 0.5148 C 0 0 0 0 0 0 0.9157 1.7823 0.6270 C 0 0 0 0 0 0 1.9629 1.0885 -0.0115 C 0 0 0 0 0 0 3.2852 1.5684 0.0723 C 0 0 0 0 0 0 3.5902 2.7394 0.7937 C 0 0 0 0 0 0 2.5342 3.4392 1.4599 C 0 0 0 0 0 0 1.2197 2.9429 1.3745 C 0 0 0 0 0 0 2.7760 4.5714 2.1628 N 0 0 0 0 0 0 4.0549 5.0068 2.2068 C 0 0 0 0 0 0 5.0963 4.3167 1.5520 C 0 0 0 0 0 0 4.8674 3.1861 0.8472 N 0 0 0 0 0 0 -2.9930 6.3675 -1.0707 N 0 0 0 0 0 0 -2.8934 7.2280 -2.1382 C 0 0 0 0 0 0 -1.8498 7.5723 -2.6893 O 0 0 0 0 0 0 -4.1401 7.6244 -2.4748 O 0 0 0 0 0 0 -4.4416 8.5300 -3.5446 C 0 0 0 0 0 0 -4.0225 7.9535 -4.9137 C 0 0 0 0 0 0 -5.9747 8.6509 -3.5070 C 0 0 0 0 0 0 -3.8273 9.9248 -3.2993 C 0 0 0 0 0 0 0.1729 7.7868 2.6450 H 0 0 0 0 0 0 0.0270 9.3507 1.8472 H 0 0 0 0 0 0 -1.4037 8.5579 2.4871 H 0 0 0 0 0 0 -1.2953 8.3323 0.0260 H 0 0 0 0 0 0 0.5466 7.1316 -1.1086 H 0 0 0 0 0 0 1.2003 8.4599 -0.1794 H 0 0 0 0 0 0 1.3364 6.8167 0.4380 H 0 0 0 0 0 0 -2.2610 6.4875 1.4877 H 0 0 0 0 0 0 -0.7392 5.6645 1.3850 H 0 0 0 0 0 0 -0.3924 3.6084 -0.1421 H 0 0 0 0 0 0 -0.6140 0.2022 0.6563 H 0 0 0 0 0 0 1.7563 0.1917 -0.5810 H 0 0 0 0 0 0 4.0851 1.0411 -0.4256 H 0 0 0 0 0 0 0.4410 3.4642 1.9120 H 0 0 0 0 0 0 4.2501 5.9101 2.7667 H 0 0 0 0 0 0 6.1152 4.6742 1.5945 H 0 0 0 0 0 0 -3.9286 6.0984 -0.8001 H 0 0 0 0 0 0 -4.4403 6.9583 -5.0688 H 0 0 0 0 0 0 -4.3688 8.5873 -5.7304 H 0 0 0 0 0 0 -2.9397 7.8739 -5.0112 H 0 0 0 0 0 0 -6.3186 9.0382 -2.5472 H 0 0 0 0 0 0 -6.3421 9.3226 -4.2835 H 0 0 0 0 0 0 -6.4525 7.6820 -3.6572 H 0 0 0 0 0 0 -2.7382 9.9071 -3.3453 H 0 0 0 0 0 0 -4.1648 10.6408 -4.0489 H 0 0 0 0 0 0 -4.1082 10.3146 -2.3205 H 0 0 0 0 0 0 1 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 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 22 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 40 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 21 2 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 2 0 0 0 17 43 1 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 22 23 1 0 0 0 22 46 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 28 1 0 0 0 26 29 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC03889311 > 5_S_22_7_4_6 > 19.2644 > 4.39039e-05 > 1 > 5_S_22_7_4_6 > 5_S_22_7_4_6 > ZINC03889311-1145 $$$$ ZINC03889933 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 3.2441 5.4144 -0.8592 C 0 0 0 0 0 0 3.0859 3.9747 -0.3837 C 0 0 0 0 0 0 3.0508 3.0186 -1.2650 N 0 0 0 0 0 0 2.9649 1.6989 -0.8044 C 0 0 0 0 0 0 2.8059 0.6549 -1.7353 C 0 0 0 0 0 0 2.7024 -0.6934 -1.3085 C 0 0 0 0 0 0 2.7698 -0.9930 0.0722 C 0 0 0 0 0 0 2.9402 0.0586 1.0057 C 0 0 0 0 0 0 3.0312 1.3960 0.5711 C 0 0 0 0 0 0 3.1606 2.5288 1.5503 C 0 0 0 0 0 0 3.2956 2.2853 2.7554 O 0 0 0 0 0 0 3.0494 3.7803 1.0295 N 0 0 0 0 0 0 2.8780 4.8509 1.8877 N 0 0 0 0 0 0 1.7163 5.4143 2.0283 C 0 0 0 0 0 0 0.4555 4.9357 1.4165 C 0 0 0 0 0 0 0.0114 3.6258 1.7005 C 0 0 0 0 0 0 -1.1162 3.0698 1.0578 C 0 0 0 0 0 0 -1.8315 3.8924 0.1601 C 0 0 0 0 0 0 -1.4513 5.2271 -0.0931 C 0 0 0 0 0 0 -0.2905 5.7552 0.5325 C 0 0 0 0 0 0 -2.2759 6.0071 -1.0335 N 0 3 0 0 0 0 -3.0482 6.8481 -0.5768 O 0 0 0 0 0 0 -2.2654 5.6604 -2.2147 O 0 5 0 0 0 0 -1.5484 1.6100 1.2745 C 0 0 0 0 0 0 -0.7338 0.8968 2.3762 C 0 0 0 0 0 0 -3.0338 1.5542 1.6846 C 0 0 0 0 0 0 -1.3433 0.8313 -0.0388 C 0 0 0 0 0 0 2.6584 -2.3200 0.4343 O 0 0 0 0 0 0 2.6110 -2.6373 1.8169 C 0 0 0 0 0 0 2.5340 -1.7560 -2.1736 O 0 0 0 0 0 0 2.3590 -1.4763 -3.5539 C 0 0 0 0 0 0 3.7377 5.4416 -1.8296 H 0 0 0 0 0 0 2.2640 5.8796 -0.9695 H 0 0 0 0 0 0 3.8386 6.0158 -0.1728 H 0 0 0 0 0 0 2.7571 0.9199 -2.7799 H 0 0 0 0 0 0 2.9904 -0.1320 2.0666 H 0 0 0 0 0 0 1.6523 6.3310 2.6142 H 0 0 0 0 0 0 0.5849 3.0489 2.4066 H 0 0 0 0 0 0 -2.6943 3.5112 -0.3623 H 0 0 0 0 0 0 -0.8237 1.4081 3.3354 H 0 0 0 0 0 0 -1.0760 -0.1277 2.5229 H 0 0 0 0 0 0 0.3251 0.8400 2.1225 H 0 0 0 0 0 0 -3.6921 1.9512 0.9124 H 0 0 0 0 0 0 -3.3552 0.5310 1.8796 H 0 0 0 0 0 0 -3.2093 2.1336 2.5918 H 0 0 0 0 0 0 -0.2981 0.8626 -0.3519 H 0 0 0 0 0 0 -1.6225 -0.2170 0.0670 H 0 0 0 0 0 0 -1.9364 1.2462 -0.8539 H 0 0 0 0 0 0 2.4717 -3.7118 1.9338 H 0 0 0 0 0 0 3.5415 -2.3693 2.3190 H 0 0 0 0 0 0 1.7752 -2.1407 2.3120 H 0 0 0 0 0 0 2.1916 -2.4098 -4.0908 H 0 0 0 0 0 0 1.4912 -0.8376 -3.7249 H 0 0 0 0 0 0 3.2457 -1.0056 -3.9802 H 0 0 0 0 0 0 0.1353 7.0304 0.2588 O 0 5 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 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 35 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 8 2 0 0 0 7 28 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 1 0 0 0 13 14 2 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 24 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 55 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 40 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 26 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 3 21 1 23 -1 55 -1 M END > ZINC03889933 > 71.3128 > 5.05623e-05 > 1 > ZINC03889933-1146 $$$$ ZINC03889940 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 7.2036 -7.1549 -1.2810 C 0 0 0 0 0 0 6.1471 -7.8212 -0.6073 O 0 0 0 0 0 0 4.8943 -7.2434 -0.6134 C 0 0 0 0 0 0 4.6064 -6.0035 -1.2361 C 0 0 0 0 0 0 3.3056 -5.4709 -1.2029 C 0 0 0 0 0 0 2.2718 -6.1644 -0.5435 C 0 0 0 0 0 0 2.5512 -7.4006 0.0743 C 0 0 0 0 0 0 3.8584 -7.9483 0.0425 C 0 0 0 0 0 0 4.1941 -9.1516 0.6281 O 0 0 0 0 0 0 3.1580 -9.9530 1.1742 C 0 0 0 0 0 0 0.8630 -5.5861 -0.5071 C 0 0 1 0 0 0 0.2525 -6.2096 0.1476 H 0 0 0 0 0 0 0.8367 -4.1906 0.0970 C 0 0 0 0 0 0 1.2359 -3.9849 1.4348 C 0 0 0 0 0 0 1.2100 -2.6918 1.9913 C 0 0 0 0 0 0 0.7832 -1.5999 1.2104 C 0 0 0 0 0 0 0.3857 -1.8033 -0.1246 C 0 0 0 0 0 0 0.4102 -3.0936 -0.6895 C 0 0 0 0 0 0 0.0062 -3.2454 -1.9974 O 0 0 0 0 0 0 -0.1883 -4.5076 -2.5023 C 0 0 0 0 0 0 0.1919 -5.6328 -1.8635 C 0 0 0 0 0 0 -0.0706 -6.9266 -2.4014 C 0 0 0 0 0 0 -0.3325 -7.9908 -2.7786 N 0 0 0 0 0 0 -0.7987 -4.4558 -3.7500 N 0 0 0 0 0 0 -2.0842 -4.4678 -3.8927 C 0 0 0 0 0 0 -3.0466 -4.5479 -2.8936 N 0 0 0 0 0 0 -3.2207 -3.4577 -1.9364 C 0 0 0 0 0 0 -4.6070 -3.4996 -1.2741 C 0 0 0 0 0 0 -4.8289 -4.7877 -0.7142 O 0 0 0 0 0 0 -4.8413 -5.7939 -1.7185 C 0 0 0 0 0 0 -3.4661 -5.8575 -2.4027 C 0 0 0 0 0 0 0.7513 -0.3430 1.7386 O 0 0 0 0 0 0 6.9891 -7.0403 -2.3444 H 0 0 0 0 0 0 7.4015 -6.1760 -0.8425 H 0 0 0 0 0 0 8.1150 -7.7458 -1.1912 H 0 0 0 0 0 0 5.3693 -5.4379 -1.7476 H 0 0 0 0 0 0 3.1058 -4.5223 -1.6819 H 0 0 0 0 0 0 1.7476 -7.9205 0.5716 H 0 0 0 0 0 0 2.6815 -9.4627 2.0239 H 0 0 0 0 0 0 2.4037 -10.1968 0.4247 H 0 0 0 0 0 0 3.5817 -10.8914 1.5316 H 0 0 0 0 0 0 1.5704 -4.8191 2.0347 H 0 0 0 0 0 0 1.5211 -2.5508 3.0161 H 0 0 0 0 0 0 0.0605 -0.9642 -0.7221 H 0 0 0 0 0 0 -2.5173 -4.4141 -4.8931 H 0 0 0 0 0 0 -2.4570 -3.5394 -1.1631 H 0 0 0 0 0 0 -3.0690 -2.4957 -2.4284 H 0 0 0 0 0 0 -5.3905 -3.2602 -1.9951 H 0 0 0 0 0 0 -4.6660 -2.7520 -0.4828 H 0 0 0 0 0 0 -5.6291 -5.5918 -2.4462 H 0 0 0 0 0 0 -5.0749 -6.7541 -1.2581 H 0 0 0 0 0 0 -3.4914 -6.5797 -3.2207 H 0 0 0 0 0 0 -2.7268 -6.2181 -1.6878 H 0 0 0 0 0 0 1.0572 -0.2933 2.6310 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 11 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 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 21 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 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 32 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 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 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 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03889940 > 11_S_21_13_6_12 > 43.9298 > 0.00012969 > 1 > 11_S_21_13_6_12 > 11_S_21_13_6_12 > ZINC03889940-1147 $$$$ ZINC03889942 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 1.7916 7.6756 1.8808 C 0 0 0 0 0 0 2.1161 6.3739 2.3437 O 0 0 0 0 0 0 1.2213 5.3499 2.1103 C 0 0 0 0 0 0 0.0017 5.5199 1.4093 C 0 0 0 0 0 0 -0.8644 4.4312 1.2055 C 0 0 0 0 0 0 -0.5254 3.1540 1.6936 C 0 0 0 0 0 0 0.6849 2.9796 2.3956 C 0 0 0 0 0 0 1.5628 4.0718 2.6103 C 0 0 0 0 0 0 2.7597 3.9647 3.2882 O 0 0 0 0 0 0 3.0721 2.7347 3.9235 C 0 0 0 0 0 0 -1.4637 1.9748 1.4715 C 0 0 2 0 0 0 -0.9634 1.0682 1.8145 H 0 0 0 0 0 0 -1.7637 1.7570 -0.0036 C 0 0 0 0 0 0 -0.7251 1.4335 -0.9024 C 0 0 0 0 0 0 -1.0062 1.2321 -2.2673 C 0 0 0 0 0 0 -2.3287 1.3527 -2.7370 C 0 0 0 0 0 0 -3.3658 1.6765 -1.8417 C 0 0 0 0 0 0 -3.0927 1.8812 -0.4749 C 0 0 0 0 0 0 -4.1400 2.1897 0.3647 O 0 0 0 0 0 0 -3.9425 2.1777 1.7236 C 0 0 0 0 0 0 -2.7265 2.0868 2.2994 C 0 0 0 0 0 0 -2.5684 2.0307 3.7150 C 0 0 0 0 0 0 -2.4134 1.9120 4.8575 N 0 0 0 0 0 0 -5.1496 2.2945 2.4030 N 0 0 0 0 0 0 -5.8542 1.2649 2.7440 C 0 0 0 0 0 0 -5.5552 -0.0750 2.5293 N 0 0 0 0 0 0 -4.7280 -0.7910 3.4962 C 0 0 0 0 0 0 -4.9233 -2.3125 3.3944 C 0 0 0 0 0 0 -4.7191 -2.7314 2.0513 O 0 0 0 0 0 0 -5.6781 -2.1512 1.1763 C 0 0 0 0 0 0 -5.5163 -0.6228 1.1752 C 0 0 0 0 0 0 -2.6142 1.1576 -4.0561 O 0 0 0 0 0 0 0.8710 8.0430 2.3362 H 0 0 0 0 0 0 2.5914 8.3632 2.1553 H 0 0 0 0 0 0 1.6949 7.6999 0.7946 H 0 0 0 0 0 0 -0.2941 6.4794 1.0150 H 0 0 0 0 0 0 -1.7897 4.5801 0.6662 H 0 0 0 0 0 0 0.9277 1.9961 2.7661 H 0 0 0 0 0 0 4.0111 2.8405 4.4666 H 0 0 0 0 0 0 2.3047 2.4511 4.6452 H 0 0 0 0 0 0 3.2017 1.9326 3.1960 H 0 0 0 0 0 0 0.2917 1.3469 -0.5469 H 0 0 0 0 0 0 -0.1996 0.9875 -2.9428 H 0 0 0 0 0 0 -4.3789 1.7703 -2.2044 H 0 0 0 0 0 0 -6.8016 1.4078 3.2668 H 0 0 0 0 0 0 -3.6814 -0.5511 3.3092 H 0 0 0 0 0 0 -4.9516 -0.4549 4.5102 H 0 0 0 0 0 0 -5.9202 -2.6004 3.7327 H 0 0 0 0 0 0 -4.2101 -2.8253 4.0401 H 0 0 0 0 0 0 -6.6874 -2.4358 1.4786 H 0 0 0 0 0 0 -5.5265 -2.5439 0.1706 H 0 0 0 0 0 0 -6.2918 -0.1639 0.5600 H 0 0 0 0 0 0 -4.5603 -0.3690 0.7174 H 0 0 0 0 0 0 -1.8576 0.9687 -4.5892 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 11 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 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 21 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 42 1 0 0 0 15 16 1 0 0 0 15 43 1 0 0 0 16 17 2 0 0 0 16 32 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 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 22 23 3 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 26 31 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 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC03889942 > 11_R_21_13_6_12 > 43.9298 > 5.48198e-05 > 1 > 11_R_21_13_6_12 > 11_R_21_13_6_12 > ZINC03889942-1148 $$$$ ZINC03890031 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.3371 2.2438 1.0843 C 0 0 0 0 0 0 -2.0998 1.5516 0.9970 O 0 0 0 0 0 0 -1.1893 1.9682 0.0468 C 0 0 0 0 0 0 -1.4106 3.0323 -0.8603 C 0 0 0 0 0 0 -0.4234 3.3748 -1.8023 C 0 0 0 0 0 0 0.7925 2.6679 -1.8411 C 0 0 0 0 0 0 1.0461 1.6179 -0.9277 C 0 0 0 0 0 0 0.0335 1.2674 -0.0001 C 0 0 0 0 0 0 0.1913 0.2474 0.8934 O 0 0 0 0 0 0 2.3209 0.8633 -0.9625 C 0 0 0 0 0 0 3.5071 1.3522 -1.1092 N 0 0 0 0 0 0 3.6915 2.6976 -1.1066 N 0 0 0 0 0 0 4.8546 3.3237 -1.3232 C 0 0 0 0 0 0 5.9372 2.7742 -1.5432 O 0 0 0 0 0 0 4.7418 4.8668 -1.2819 C 0 0 0 0 0 0 3.6387 5.3990 -1.1213 O 0 0 0 0 0 0 5.9225 5.4879 -1.4338 N 0 0 0 0 0 0 6.2323 6.8162 -1.4529 C 0 0 0 0 0 0 7.5029 7.3711 -1.5510 C 0 0 0 0 0 0 7.4810 8.8183 -1.5679 C 0 0 0 0 0 0 6.2120 9.3254 -1.4527 C 0 0 0 0 0 0 5.0197 8.0776 -1.3402 S 0 0 0 0 0 0 5.8331 10.7697 -1.4237 C 0 0 0 0 0 0 7.0467 11.6716 -1.1538 C 0 0 0 0 0 0 8.2630 11.2188 -1.9794 C 0 0 0 0 0 0 8.6625 9.7581 -1.6823 C 0 0 0 0 0 0 8.7144 6.5299 -1.6278 C 0 0 0 0 0 0 8.7088 5.3236 -1.8853 O 0 0 0 0 0 0 9.8583 7.1835 -1.3584 O 0 0 0 0 0 0 11.0891 6.4803 -1.3791 C 0 0 0 0 0 0 -3.9063 2.1620 0.1573 H 0 0 0 0 0 0 -3.9399 1.8056 1.8798 H 0 0 0 0 0 0 -3.1890 3.2972 1.3263 H 0 0 0 0 0 0 -2.3308 3.5960 -0.8597 H 0 0 0 0 0 0 -0.6001 4.1798 -2.5016 H 0 0 0 0 0 0 1.5266 2.9314 -2.5896 H 0 0 0 0 0 0 -0.5916 0.1963 1.4262 H 0 0 0 0 0 0 2.2410 -0.2175 -0.8395 H 0 0 0 0 0 0 2.8841 3.2809 -0.9263 H 0 0 0 0 0 0 6.6913 4.8339 -1.5589 H 0 0 0 0 0 0 5.3895 11.0345 -2.3841 H 0 0 0 0 0 0 5.0631 10.9433 -0.6711 H 0 0 0 0 0 0 6.7980 12.7129 -1.3608 H 0 0 0 0 0 0 7.3041 11.6187 -0.0950 H 0 0 0 0 0 0 8.0099 11.3065 -3.0369 H 0 0 0 0 0 0 9.1128 11.8815 -1.8128 H 0 0 0 0 0 0 9.3472 9.4264 -2.4633 H 0 0 0 0 0 0 9.2270 9.7355 -0.7494 H 0 0 0 0 0 0 11.9086 7.1581 -1.1414 H 0 0 0 0 0 0 11.0887 5.6746 -0.6437 H 0 0 0 0 0 0 11.2755 6.0517 -2.3647 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 10 1 0 0 0 8 9 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 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 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 19 27 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 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 27 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03890031 > 40.9609 > 0.000106243 > 1 > ZINC03890031-1149 $$$$ ZINC03890342 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.5413 4.1464 -2.7119 C 0 0 0 0 0 0 -4.1981 4.4174 -3.0821 O 0 0 0 0 0 0 -3.2189 3.5184 -2.7136 C 0 0 0 0 0 0 -3.4762 2.3383 -1.9748 C 0 0 0 0 0 0 -2.4267 1.4668 -1.6329 C 0 0 0 0 0 0 -1.1009 1.7514 -2.0141 C 0 0 0 0 0 0 -0.8460 2.9262 -2.7550 C 0 0 0 0 0 0 -1.8942 3.8126 -3.1093 C 0 0 0 0 0 0 -1.7020 4.9724 -3.8322 O 0 0 0 0 0 0 -0.3987 5.2730 -4.3069 C 0 0 0 0 0 0 -0.0241 0.8367 -1.6418 C 0 0 0 0 0 0 -0.0448 -0.4915 -1.3195 C 0 0 0 0 0 0 1.3180 -0.8098 -1.0473 C 0 0 0 0 0 0 2.1212 0.2465 -1.1746 N 0 0 0 0 0 0 1.2888 1.2433 -1.5389 N 0 0 0 0 0 0 1.6187 2.1861 -1.6987 H 0 0 0 0 0 0 1.7277 -2.2017 -0.6541 C 0 0 0 0 0 0 0.9091 -3.1056 -0.4790 O 0 0 0 0 0 0 3.0524 -2.3265 -0.5205 N 0 0 0 0 0 0 3.7122 -3.4399 -0.1061 N 0 0 0 0 0 0 4.9845 -3.3918 0.1015 C 0 0 0 0 0 0 5.8383 -2.1871 0.0521 C 0 0 0 0 0 0 7.0936 -2.2721 -0.5830 C 0 0 0 0 0 0 7.9481 -1.1452 -0.6513 C 0 0 0 0 0 0 7.5282 0.0693 -0.0642 C 0 0 0 0 0 0 6.2771 0.1728 0.5848 C 0 0 0 0 0 0 5.4452 -0.9696 0.6511 C 0 0 0 0 0 0 5.9407 1.3948 1.1304 O 0 0 0 0 0 0 4.6122 1.5814 1.5972 C 0 0 0 0 0 0 8.3437 1.1675 -0.1467 O 0 0 0 0 0 0 9.1532 1.3483 1.0023 C 0 0 0 0 0 0 9.1872 -1.1564 -1.2586 O 0 0 0 0 0 0 9.6081 -2.3402 -1.9193 C 0 0 0 0 0 0 -5.8951 3.2119 -3.1494 H 0 0 0 0 0 0 -5.6562 4.1068 -1.6279 H 0 0 0 0 0 0 -6.1832 4.9460 -3.0815 H 0 0 0 0 0 0 -4.4730 2.0770 -1.6559 H 0 0 0 0 0 0 -2.6446 0.5738 -1.0652 H 0 0 0 0 0 0 0.1669 3.1308 -3.0595 H 0 0 0 0 0 0 0.3016 5.4193 -3.4836 H 0 0 0 0 0 0 -0.0244 4.4911 -4.9691 H 0 0 0 0 0 0 -0.4312 6.2002 -4.8789 H 0 0 0 0 0 0 -0.8940 -1.1584 -1.2857 H 0 0 0 0 0 0 3.5986 -1.4968 -0.7124 H 0 0 0 0 0 0 5.4865 -4.3335 0.3267 H 0 0 0 0 0 0 7.3826 -3.2145 -1.0226 H 0 0 0 0 0 0 4.5000 -0.9305 1.1709 H 0 0 0 0 0 0 3.8789 1.3664 0.8187 H 0 0 0 0 0 0 4.4059 0.9612 2.4701 H 0 0 0 0 0 0 4.4794 2.6213 1.8950 H 0 0 0 0 0 0 8.5489 1.5113 1.8956 H 0 0 0 0 0 0 9.7979 0.4841 1.1690 H 0 0 0 0 0 0 9.7911 2.2212 0.8653 H 0 0 0 0 0 0 10.5852 -2.1701 -2.3714 H 0 0 0 0 0 0 9.7090 -3.1721 -1.2212 H 0 0 0 0 0 0 8.9196 -2.6178 -2.7186 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 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 43 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 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 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 32 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03890342 > 55.8268 > 5.30987e-05 > 1 > ZINC03890342-1150 $$$$ ZINC03890582 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 11.1517 -7.2998 2.2331 C 0 0 0 0 0 0 10.1784 -6.4487 2.8204 O 0 0 0 0 0 0 9.1456 -5.9957 2.0296 C 0 0 0 0 0 0 8.9831 -6.3233 0.6662 C 0 0 0 0 0 0 7.8938 -5.8109 -0.0593 C 0 0 0 0 0 0 6.9384 -4.9591 0.5523 C 0 0 0 0 0 0 7.0953 -4.6238 1.9289 C 0 0 0 0 0 0 8.1990 -5.1521 2.6366 C 0 0 0 0 0 0 6.1636 -3.7503 2.6591 C 0 0 0 0 0 0 6.1574 -3.3150 3.9572 C 0 0 0 0 0 0 4.9964 -2.4916 4.0583 C 0 0 0 0 0 0 4.3241 -2.4210 2.9091 N 0 0 0 0 0 0 5.0516 -3.1904 2.0740 N 0 0 0 0 0 0 4.8114 -3.3405 1.0993 H 0 0 0 0 0 0 4.6415 -1.8156 5.3546 C 0 0 0 0 0 0 5.3332 -1.9379 6.3678 O 0 0 0 0 0 0 3.5225 -1.0892 5.2727 N 0 0 0 0 0 0 2.9062 -0.4551 6.3028 N 0 0 0 0 0 0 1.8275 0.2182 6.0794 C 0 0 0 0 0 0 1.1355 0.3926 4.7762 C 0 0 0 0 0 0 0.8538 1.7151 4.3451 C 0 0 0 0 0 0 0.1999 1.9117 3.1046 C 0 0 0 0 0 0 -0.1856 0.8278 2.2985 C 0 0 0 0 0 0 0.0799 -0.4860 2.7465 C 0 0 0 0 0 0 0.7342 -0.7171 3.9812 C 0 0 0 0 0 0 0.9701 -1.9917 4.4582 O 0 0 0 0 0 0 0.9313 -3.0821 3.5478 C 0 0 0 0 0 0 -0.8161 1.1334 1.1114 O 0 0 0 0 0 0 -1.2014 0.0669 0.2563 C 0 0 0 0 0 0 1.2390 2.7637 5.1611 O 0 0 0 0 0 0 1.0257 4.0951 4.7142 C 0 0 0 0 0 0 5.8590 -4.4454 -0.1447 O 0 0 0 0 0 0 5.7216 -4.7513 -1.5261 C 0 0 0 0 0 0 10.7043 -8.2258 1.8696 H 0 0 0 0 0 0 11.6735 -6.8032 1.4140 H 0 0 0 0 0 0 11.8958 -7.5664 2.9837 H 0 0 0 0 0 0 9.6805 -6.9668 0.1522 H 0 0 0 0 0 0 7.8188 -6.0948 -1.0970 H 0 0 0 0 0 0 8.3339 -4.9089 3.6795 H 0 0 0 0 0 0 6.8660 -3.5335 4.7423 H 0 0 0 0 0 0 3.0421 -1.1029 4.3831 H 0 0 0 0 0 0 1.3915 0.7488 6.9261 H 0 0 0 0 0 0 -0.0265 2.9006 2.7379 H 0 0 0 0 0 0 -0.2337 -1.3242 2.1475 H 0 0 0 0 0 0 -0.0929 -3.3206 3.2594 H 0 0 0 0 0 0 1.5232 -2.8852 2.6528 H 0 0 0 0 0 0 1.3525 -3.9644 4.0297 H 0 0 0 0 0 0 -1.9328 -0.5845 0.7365 H 0 0 0 0 0 0 -0.3401 -0.5241 -0.0580 H 0 0 0 0 0 0 -1.6650 0.4757 -0.6414 H 0 0 0 0 0 0 1.5518 4.2922 3.7791 H 0 0 0 0 0 0 -0.0364 4.3080 4.5860 H 0 0 0 0 0 0 1.4117 4.7896 5.4603 H 0 0 0 0 0 0 6.5771 -4.3954 -2.1019 H 0 0 0 0 0 0 5.5941 -5.8226 -1.6876 H 0 0 0 0 0 0 4.8343 -4.2537 -1.9175 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 32 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 39 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 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 41 1 0 0 0 18 19 2 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 30 1 0 0 0 22 23 1 0 0 0 22 43 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 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03890582 > 64.1126 > 6.48898e-05 > 1 > ZINC03890582-1151 $$$$ ZINC03892202 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.5068 0.7892 4.0620 C 0 0 0 0 0 0 -0.2774 0.4062 2.5942 C 0 0 0 0 0 0 -0.1684 1.5842 1.7304 N 0 0 0 0 0 0 1.2181 2.0150 1.5395 C 0 0 0 0 0 0 1.8388 1.4094 0.2739 C 0 0 0 0 0 0 -1.2430 2.2079 1.1655 C 0 0 0 0 0 0 -2.5658 1.8507 1.5198 C 0 0 0 0 0 0 -3.6738 2.4901 0.9350 C 0 0 0 0 0 0 -3.5002 3.4982 -0.0370 C 0 0 0 0 0 0 -2.1836 3.8849 -0.3846 C 0 0 0 0 0 0 -1.0771 3.2400 0.2080 C 0 0 0 0 0 0 -1.9595 4.8774 -1.3014 O 0 0 0 0 0 0 -4.6723 4.1727 -0.6436 C 0 0 0 0 0 0 -5.7017 3.6214 -1.1987 N 0 0 0 0 0 0 -5.6225 2.2323 -1.3517 N 0 0 2 0 0 0 -6.8758 1.2322 -0.7294 S 0 0 0 0 0 0 -6.5254 -0.1419 -1.1176 O 0 0 0 0 0 0 -7.0270 1.5674 0.6947 O 0 0 0 0 0 0 -8.3299 1.7610 -1.6698 C 0 0 0 0 0 0 -8.5471 1.1063 -2.9008 C 0 0 0 0 0 0 -9.6536 1.4384 -3.7080 C 0 0 0 0 0 0 -10.5490 2.4372 -3.2802 C 0 0 0 0 0 0 -10.3395 3.0966 -2.0543 C 0 0 0 0 0 0 -9.2338 2.7711 -1.2371 C 0 0 0 0 0 0 -9.0628 3.5241 0.0714 C 0 0 0 0 0 0 -9.8737 0.7304 -5.0290 C 0 0 0 0 0 0 -0.5865 -0.1017 4.6850 H 0 0 0 0 0 0 0.3189 1.3880 4.4465 H 0 0 0 0 0 0 -1.4221 1.3661 4.1919 H 0 0 0 0 0 0 -1.0719 -0.2522 2.2414 H 0 0 0 0 0 0 0.6318 -0.1928 2.5187 H 0 0 0 0 0 0 1.2776 3.1034 1.5144 H 0 0 0 0 0 0 1.8168 1.7253 2.4047 H 0 0 0 0 0 0 2.8692 1.7433 0.1514 H 0 0 0 0 0 0 1.8494 0.3204 0.3246 H 0 0 0 0 0 0 1.2895 1.6922 -0.6236 H 0 0 0 0 0 0 -2.7655 1.0896 2.2578 H 0 0 0 0 0 0 -4.6661 2.2078 1.2552 H 0 0 0 0 0 0 -0.0896 3.5487 -0.0925 H 0 0 0 0 0 0 -1.0464 5.0396 -1.4829 H 0 0 0 0 0 0 -4.6474 5.2628 -0.6270 H 0 0 0 0 0 0 -4.7181 1.8712 -1.0543 H 0 0 0 0 0 0 -7.8507 0.3444 -3.2197 H 0 0 0 0 0 0 -11.4001 2.7043 -3.8907 H 0 0 0 0 0 0 -11.0379 3.8607 -1.7448 H 0 0 0 0 0 0 -8.0544 3.9257 0.1644 H 0 0 0 0 0 0 -9.7540 4.3638 0.1421 H 0 0 0 0 0 0 -9.2545 2.8644 0.9180 H 0 0 0 0 0 0 -9.3728 1.2701 -5.8331 H 0 0 0 0 0 0 -9.4772 -0.2851 -4.9980 H 0 0 0 0 0 0 -10.9362 0.6684 -5.2659 H 0 0 0 0 0 0 1 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 6 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 34 1 0 0 0 5 35 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 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 39 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 15 16 1 0 0 0 15 42 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 43 1 0 0 0 21 22 1 0 0 0 21 26 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 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC03892202 > 38.6979 > 0.000108194 > 1 > 15_R_16_14_42 > 15_R_16_14_42 > ZINC03892202-1152 $$$$ ZINC03892752 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 3.0969 3.8748 -0.6160 C 0 0 0 0 0 0 1.8682 4.7063 -0.2389 C 0 0 0 0 0 0 0.7333 3.8582 -0.1892 O 0 0 0 0 0 0 -0.4666 4.3676 0.1358 C 0 0 0 0 0 0 -0.6213 5.5596 0.4054 O 0 0 0 0 0 0 -1.5614 3.3486 0.1505 C 0 0 0 0 0 0 -2.8873 3.6310 0.1451 C 0 0 0 0 0 0 -3.6242 2.3742 0.1836 C 0 0 0 0 0 0 -4.8767 2.0589 0.2255 N 0 0 0 0 0 0 -5.8067 2.9976 0.2833 N 0 0 0 0 0 0 -7.1345 2.7683 0.3203 C 0 0 0 0 0 0 -7.6701 1.4629 0.2754 C 0 0 0 0 0 0 -9.0681 1.2541 0.3153 C 0 0 0 0 0 0 -9.9251 2.3747 0.4009 C 0 0 0 0 0 0 -9.4058 3.6883 0.4465 C 0 0 0 0 0 0 -8.0042 3.8723 0.4052 C 0 0 0 0 0 0 -10.3455 4.8415 0.5366 C 0 0 0 0 0 0 -11.5709 4.7205 0.5747 O 0 0 0 0 0 0 -9.7194 6.0324 0.5722 O 0 0 0 0 0 0 -10.4912 7.2172 0.6583 C 0 0 0 0 0 0 -9.6574 -0.1138 0.2693 C 0 0 0 0 0 0 -10.8695 -0.3335 0.3016 O 0 0 0 0 0 0 -8.7331 -1.0882 0.1888 O 0 0 0 0 0 0 -9.1539 -2.4395 0.1373 C 0 0 0 0 0 0 -2.6829 1.3756 0.1736 N 0 0 0 0 0 0 -1.4173 1.8994 0.1748 C 0 0 0 0 0 0 -0.3062 1.1391 0.2230 C 0 0 0 0 0 0 -3.6011 4.9819 0.1041 C 0 0 0 0 0 0 3.9879 4.5008 -0.6641 H 0 0 0 0 0 0 3.2788 3.0894 0.1178 H 0 0 0 0 0 0 2.9664 3.4030 -1.5901 H 0 0 0 0 0 0 1.7078 5.4975 -0.9729 H 0 0 0 0 0 0 2.0189 5.1828 0.7310 H 0 0 0 0 0 0 -5.5210 3.9665 0.3192 H 0 0 0 0 0 0 -6.9969 0.6211 0.2096 H 0 0 0 0 0 0 -10.9966 2.2240 0.4319 H 0 0 0 0 0 0 -7.5872 4.8677 0.4390 H 0 0 0 0 0 0 -9.8358 8.0877 0.6772 H 0 0 0 0 0 0 -11.1574 7.3100 -0.2005 H 0 0 0 0 0 0 -11.0933 7.2233 1.5678 H 0 0 0 0 0 0 -8.2868 -3.0966 0.0743 H 0 0 0 0 0 0 -9.7192 -2.7045 1.0318 H 0 0 0 0 0 0 -9.7817 -2.6175 -0.7368 H 0 0 0 0 0 0 -2.8954 0.3919 0.2124 H 0 0 0 0 0 0 -0.3773 0.0618 0.2476 H 0 0 0 0 0 0 0.6921 1.5459 0.2476 H 0 0 0 0 0 0 -4.0664 5.1913 1.0675 H 0 0 0 0 0 0 -2.9428 5.8122 -0.1370 H 0 0 0 0 0 0 -4.3676 4.9818 -0.6705 H 0 0 0 0 0 0 1 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 26 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 8 25 1 0 0 0 9 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 21 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 2 0 0 0 17 19 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 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 44 1 0 0 0 26 27 2 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 > ZINC03892752 > 7.80184 > 0.000131779 > 1 > ZINC03892752-1153 $$$$ ZINC03906551 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 2.6067 -8.2937 3.0100 C 0 0 0 0 0 0 2.4891 -6.7671 2.9390 C 0 0 0 0 0 0 2.6985 -6.2274 1.5171 C 0 0 0 0 0 0 2.5808 -4.6989 1.4460 C 0 0 0 0 0 0 2.7918 -4.1612 0.0170 C 0 0 0 0 0 0 2.6769 -2.6862 -0.0441 N 0 0 0 0 0 0 1.4426 -2.1502 -0.2772 C 0 0 0 0 0 0 0.4185 -2.8245 -0.4269 O 0 0 0 0 0 0 1.3491 -0.6515 -0.3464 C 0 0 0 0 0 0 0.1309 0.0134 -0.6012 C 0 0 0 0 0 0 0.0966 1.4221 -0.6565 C 0 0 0 0 0 0 1.2771 2.1762 -0.4464 C 0 0 0 0 0 0 2.4951 1.5032 -0.2076 C 0 0 0 0 0 0 2.5201 0.0964 -0.1556 C 0 0 0 0 0 0 3.7143 -0.6041 0.0861 N 0 0 0 0 0 0 4.5652 -0.0795 0.2253 H 0 0 0 0 0 0 3.8131 -1.9444 0.1479 C 0 0 0 0 0 0 4.9138 -2.4411 0.3779 O 0 0 0 0 0 0 1.2646 3.6750 -0.5173 C 0 0 0 0 0 0 2.2501 4.2992 -0.9036 O 0 0 0 0 0 0 0.1484 4.2628 -0.0680 N 0 0 0 0 0 0 -0.0800 5.7016 -0.0137 C 0 0 0 0 0 0 0.4489 6.2824 1.3136 C 0 0 0 0 0 0 0.1502 7.7860 1.4280 C 0 0 0 0 0 0 -1.3502 8.0732 1.2603 C 0 0 0 0 0 0 -1.8775 7.5002 -0.0647 C 0 0 0 0 0 0 -1.5836 5.9955 -0.1783 C 0 0 0 0 0 0 1.8629 -8.7772 2.3759 H 0 0 0 0 0 0 3.5924 -8.6295 2.6865 H 0 0 0 0 0 0 2.4540 -8.6487 4.0296 H 0 0 0 0 0 0 3.2205 -6.3188 3.6130 H 0 0 0 0 0 0 1.5070 -6.4650 3.3054 H 0 0 0 0 0 0 1.9669 -6.6791 0.8455 H 0 0 0 0 0 0 3.6810 -6.5325 1.1537 H 0 0 0 0 0 0 3.3138 -4.2507 2.1189 H 0 0 0 0 0 0 1.5979 -4.3972 1.8113 H 0 0 0 0 0 0 2.0787 -4.6348 -0.6607 H 0 0 0 0 0 0 3.7633 -4.4904 -0.3573 H 0 0 0 0 0 0 -0.7737 -0.5573 -0.7614 H 0 0 0 0 0 0 -0.8406 1.9138 -0.8749 H 0 0 0 0 0 0 3.4017 2.0763 -0.0668 H 0 0 0 0 0 0 -0.5770 3.6578 0.2799 H 0 0 0 0 0 0 0.4519 6.1787 -0.8407 H 0 0 0 0 0 0 -0.0028 5.7592 2.1575 H 0 0 0 0 0 0 1.5253 6.1196 1.3898 H 0 0 0 0 0 0 0.7142 8.3276 0.6671 H 0 0 0 0 0 0 0.4966 8.1614 2.3917 H 0 0 0 0 0 0 -1.5295 9.1486 1.2985 H 0 0 0 0 0 0 -1.9031 7.6399 2.0951 H 0 0 0 0 0 0 -1.4148 8.0269 -0.9007 H 0 0 0 0 0 0 -2.9506 7.6775 -0.1460 H 0 0 0 0 0 0 -1.9333 5.6290 -1.1446 H 0 0 0 0 0 0 -2.1555 5.4619 0.5822 H 0 0 0 0 0 0 1 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 5 37 1 0 0 0 5 38 1 0 0 0 6 17 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 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 19 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 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 42 1 0 0 0 22 27 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 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 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 M END > ZINC03906551 > -4.59304 > 8.02235e-05 > 1 > ZINC03906551-1154 $$$$ ZINC03906586 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.5878 0.4475 -3.5857 C 0 0 0 0 0 0 4.1673 0.3965 -2.2336 O 0 0 0 0 0 0 4.0950 -0.9284 -1.7336 C 0 0 0 0 0 0 3.6485 -0.8833 -0.2629 C 0 0 0 0 0 0 2.3881 -0.1248 -0.1048 N 0 0 0 0 0 0 2.4596 1.1631 0.3431 C 0 0 0 0 0 0 3.5039 1.7155 0.7043 O 0 0 0 0 0 0 1.1692 1.9324 0.4103 C 0 0 0 0 0 0 1.1180 3.2747 0.8423 C 0 0 0 0 0 0 -0.1181 3.9518 0.8911 C 0 0 0 0 0 0 -1.3102 3.2955 0.4986 C 0 0 0 0 0 0 -1.2536 1.9471 0.0834 C 0 0 0 0 0 0 -0.0150 1.2790 0.0384 C 0 0 0 0 0 0 0.0766 -0.0607 -0.3766 N 0 0 0 0 0 0 -0.7677 -0.5451 -0.6423 H 0 0 0 0 0 0 1.2267 -0.7532 -0.4625 C 0 0 0 0 0 0 1.1848 -1.9176 -0.8572 O 0 0 0 0 0 0 -2.6371 3.9936 0.5580 C 0 0 0 0 0 0 -3.6734 3.3727 0.7821 O 0 0 0 0 0 0 -2.6141 5.3025 0.2830 N 0 0 0 0 0 0 -3.8007 6.1462 0.2525 C 0 0 0 0 0 0 -3.4237 7.6099 -0.0270 C 0 0 0 0 0 0 -4.6252 8.5399 -0.0087 C 0 0 0 0 0 0 -4.8301 9.4171 0.9932 C 0 0 0 0 0 0 -5.9871 10.3994 1.0445 C 0 0 0 0 0 0 -6.6868 10.5500 -0.3164 C 0 0 0 0 0 0 -6.8981 9.1844 -0.9812 C 0 0 0 0 0 0 -5.5608 8.4573 -1.2102 C 0 0 0 0 0 0 5.5838 0.0193 -3.7063 H 0 0 0 0 0 0 3.8946 -0.0882 -4.2355 H 0 0 0 0 0 0 4.6261 1.4849 -3.9180 H 0 0 0 0 0 0 5.0698 -1.4133 -1.8069 H 0 0 0 0 0 0 3.3985 -1.5170 -2.3329 H 0 0 0 0 0 0 4.4584 -0.4695 0.3397 H 0 0 0 0 0 0 3.5273 -1.9006 0.1136 H 0 0 0 0 0 0 2.0257 3.7808 1.1416 H 0 0 0 0 0 0 -0.1407 4.9726 1.2446 H 0 0 0 0 0 0 -2.1653 1.4376 -0.1980 H 0 0 0 0 0 0 -1.7239 5.7130 0.0531 H 0 0 0 0 0 0 -4.4829 5.7665 -0.5095 H 0 0 0 0 0 0 -4.3222 6.0693 1.2088 H 0 0 0 0 0 0 -2.7035 7.9475 0.7198 H 0 0 0 0 0 0 -2.9299 7.7012 -0.9953 H 0 0 0 0 0 0 -4.1517 9.4436 1.8340 H 0 0 0 0 0 0 -6.6946 10.0486 1.7966 H 0 0 0 0 0 0 -5.6214 11.3697 1.3822 H 0 0 0 0 0 0 -7.6401 11.0650 -0.1914 H 0 0 0 0 0 0 -6.0814 11.1781 -0.9716 H 0 0 0 0 0 0 -7.5399 8.5729 -0.3451 H 0 0 0 0 0 0 -7.4261 9.3004 -1.9284 H 0 0 0 0 0 0 -5.0447 8.8927 -2.0666 H 0 0 0 0 0 0 -5.7615 7.4167 -1.4640 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 16 1 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 36 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 12 2 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 38 1 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 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 42 1 0 0 0 22 43 1 0 0 0 23 28 1 0 0 0 23 24 2 0 0 0 24 25 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 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 28 52 1 0 0 0 M END > ZINC03906586 > -21.9138 > 4.93375e-05 > 1 > ZINC03906586-1155 $$$$ ZINC03906599 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 3.9146 2.4238 -0.5732 C 0 0 0 0 0 0 3.3067 2.5164 0.8309 C 0 0 0 0 0 0 2.0340 1.6700 0.9772 C 0 0 0 0 0 0 1.4226 1.7707 2.3854 C 0 0 0 0 0 0 0.2192 0.8332 2.6318 C 0 0 2 0 0 0 0.5688 -0.1799 2.4245 H 0 0 0 0 0 0 -0.9742 1.0940 1.6759 C 0 0 0 0 0 0 -1.6082 2.4893 1.7920 C 0 0 0 0 0 0 -0.1804 0.8624 4.1237 C 0 0 0 0 0 0 -1.2748 -0.0537 4.4113 N 0 0 0 0 0 0 -1.7903 -0.2451 5.6296 C 0 0 0 0 0 0 -1.3958 0.3529 6.6278 O 0 0 0 0 0 0 -2.9562 -1.1872 5.6978 C 0 0 0 0 0 0 -3.0393 -2.3140 4.8436 C 0 0 0 0 0 0 -4.1362 -3.1958 4.9311 C 0 0 0 0 0 0 -5.1533 -2.9627 5.8809 C 0 0 0 0 0 0 -5.0603 -1.8558 6.7374 C 0 0 0 0 0 0 -3.9691 -0.9697 6.6570 C 0 0 0 0 0 0 -6.0886 -1.6636 7.6761 N 0 0 0 0 0 0 -6.0326 -0.8743 8.3022 H 0 0 0 0 0 0 -7.1684 -2.4571 7.7943 C 0 0 0 0 0 0 -8.0143 -2.1779 8.6427 O 0 0 0 0 0 0 -7.2705 -3.5382 6.9621 N 0 0 0 0 0 0 -6.3421 -3.8734 6.0187 C 0 0 0 0 0 0 -6.4162 -4.8726 5.2959 O 0 0 0 0 0 0 -8.4937 -4.3641 7.0667 C 0 0 0 0 0 0 -9.6886 -3.6863 6.3761 C 0 0 0 0 0 0 -9.3314 -3.3738 5.0399 O 0 0 0 0 0 0 -10.3861 -2.7561 4.3231 C 0 0 0 0 0 0 4.1886 1.3973 -0.8188 H 0 0 0 0 0 0 3.2138 2.7745 -1.3316 H 0 0 0 0 0 0 4.8154 3.0336 -0.6480 H 0 0 0 0 0 0 3.0815 3.5598 1.0563 H 0 0 0 0 0 0 4.0485 2.1966 1.5641 H 0 0 0 0 0 0 2.2645 0.6277 0.7522 H 0 0 0 0 0 0 1.3081 1.9963 0.2321 H 0 0 0 0 0 0 1.1429 2.8042 2.5920 H 0 0 0 0 0 0 2.2013 1.5297 3.1106 H 0 0 0 0 0 0 -1.7498 0.3456 1.8374 H 0 0 0 0 0 0 -0.6577 0.9374 0.6447 H 0 0 0 0 0 0 -0.8949 3.2781 1.5539 H 0 0 0 0 0 0 -1.9961 2.6749 2.7936 H 0 0 0 0 0 0 -2.4429 2.5897 1.0978 H 0 0 0 0 0 0 0.6747 0.5900 4.7456 H 0 0 0 0 0 0 -0.4684 1.8710 4.4256 H 0 0 0 0 0 0 -1.7038 -0.5388 3.6407 H 0 0 0 0 0 0 -2.2597 -2.5200 4.1242 H 0 0 0 0 0 0 -4.1957 -4.0539 4.2754 H 0 0 0 0 0 0 -3.8982 -0.1207 7.3235 H 0 0 0 0 0 0 -8.3579 -5.3596 6.6416 H 0 0 0 0 0 0 -8.7351 -4.5510 8.1146 H 0 0 0 0 0 0 -10.5496 -4.3566 6.3898 H 0 0 0 0 0 0 -9.9804 -2.7789 6.9073 H 0 0 0 0 0 0 -11.2583 -3.4085 4.2631 H 0 0 0 0 0 0 -10.6829 -1.8157 4.7893 H 0 0 0 0 0 0 -10.0591 -2.5386 3.3064 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 7 40 1 0 0 0 8 41 1 0 0 0 8 42 1 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 9 45 1 0 0 0 10 11 1 0 0 0 10 46 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 47 1 0 0 0 15 16 1 0 0 0 15 48 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 49 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 23 26 1 0 0 0 24 25 2 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC03906599 > 5_S_9_4_7_6 > -23.9488 > 6.63547e-05 > 1 > 5_S_9_4_7_6 > 5_S_9_4_7_6 > ZINC03906599-1156 $$$$ ZINC03911228 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 2.7798 4.3487 0.1405 C 0 0 0 0 0 0 1.3720 3.7447 0.0852 C 0 0 0 0 0 0 1.3910 2.2096 0.0806 C 0 0 0 0 0 0 -0.0192 1.6051 0.0251 C 0 0 0 0 0 0 -0.0006 0.0706 0.0205 C 0 0 0 0 0 0 -1.4183 -0.5318 -0.0353 C 0 0 0 0 0 0 -1.3924 -2.0129 -0.0386 N 0 0 0 0 0 0 -1.3256 -2.6502 -1.2440 C 0 0 0 0 0 0 -1.2771 -2.0521 -2.3246 O 0 0 0 0 0 0 -1.3095 -4.1577 -1.2211 C 0 0 0 0 0 0 -1.3536 -4.8105 0.0270 C 0 0 0 0 0 0 -1.4097 -4.0018 1.1707 N 0 0 0 0 0 0 -1.4342 -4.4617 2.0681 H 0 0 0 0 0 0 -1.4246 -2.6578 1.1683 C 0 0 0 0 0 0 -1.4635 -2.0686 2.2463 O 0 0 0 0 0 0 -1.3424 -6.1592 0.1217 N 0 0 0 0 0 0 -1.2847 -6.8686 -1.0340 C 0 0 0 0 0 0 -1.2706 -8.2771 -0.9984 C 0 0 0 0 0 0 -1.2215 -9.0416 -2.1801 C 0 0 0 0 0 0 -1.1576 -8.3777 -3.4257 C 0 0 0 0 0 0 -1.1737 -6.9717 -3.4775 C 0 0 0 0 0 0 -1.2386 -6.2041 -2.2998 C 0 0 0 0 0 0 -1.2526 -4.8541 -2.3815 N 0 0 0 0 0 0 -1.1867 -10.4324 -2.0740 N 0 0 0 0 0 0 -2.0938 -11.0926 -2.7152 C 0 0 0 0 0 0 -2.1927 -12.4780 -2.7295 N 0 0 0 0 0 0 -1.2088 -13.3277 -2.0709 C 0 0 0 0 0 0 -3.2768 -13.1538 -3.4273 C 0 0 0 0 0 0 2.7358 5.4382 0.1425 H 0 0 0 0 0 0 3.3085 4.0369 1.0418 H 0 0 0 0 0 0 3.3751 4.0428 -0.7204 H 0 0 0 0 0 0 0.8602 4.1080 -0.8070 H 0 0 0 0 0 0 0.7940 4.1022 0.9385 H 0 0 0 0 0 0 1.9054 1.8502 0.9731 H 0 0 0 0 0 0 1.9713 1.8563 -0.7731 H 0 0 0 0 0 0 -0.5332 1.9642 -0.8678 H 0 0 0 0 0 0 -0.5995 1.9584 0.8788 H 0 0 0 0 0 0 0.5817 -0.2779 -0.8341 H 0 0 0 0 0 0 0.5154 -0.2843 0.9142 H 0 0 0 0 0 0 -2.0081 -0.1542 0.8024 H 0 0 0 0 0 0 -1.9426 -0.1494 -0.9135 H 0 0 0 0 0 0 -1.2980 -8.7758 -0.0419 H 0 0 0 0 0 0 -1.0848 -8.9418 -4.3454 H 0 0 0 0 0 0 -1.1266 -6.4658 -4.4296 H 0 0 0 0 0 0 -2.8639 -10.5859 -3.3023 H 0 0 0 0 0 0 -0.1997 -13.0592 -2.3870 H 0 0 0 0 0 0 -1.2673 -13.2029 -0.9889 H 0 0 0 0 0 0 -1.3633 -14.3818 -2.3023 H 0 0 0 0 0 0 -2.9495 -13.4660 -4.4195 H 0 0 0 0 0 0 -3.5985 -14.0397 -2.8786 H 0 0 0 0 0 0 -4.1467 -12.5057 -3.5434 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 1 0 0 0 7 14 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 23 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 16 2 0 0 0 12 13 1 0 0 0 12 14 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 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 24 25 2 0 0 0 25 26 1 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 27 47 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03911228 > 28.3832 > 0.000109001 > 1 > ZINC03911228-1157 $$$$ ZINC03917304 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.3092 9.1576 -8.2946 C 0 0 0 0 0 0 2.2299 9.0558 -7.0732 C 0 0 0 0 0 0 1.4752 9.2599 -5.7505 C 0 0 0 0 0 0 2.3897 9.1592 -4.5208 C 0 0 0 0 0 0 1.6237 9.3610 -3.2284 C 0 0 0 0 0 0 1.2033 8.2434 -2.4613 C 0 0 0 0 0 0 0.4790 8.4103 -1.2978 C 0 0 0 0 0 0 0.2058 9.6911 -0.9174 N 0 0 0 0 0 0 -0.4747 10.1858 0.1656 C 0 0 0 0 0 0 -0.4991 11.5181 0.1434 N 0 0 0 0 0 0 0.1891 11.8989 -1.0080 C 0 0 0 0 0 0 0.6398 10.7883 -1.6930 C 0 0 0 0 0 0 1.3359 10.5963 -2.8285 N 0 0 0 0 0 0 0.4067 13.2411 -1.4329 C 0 0 0 0 0 0 0.5748 14.3398 -1.7599 N 0 0 0 0 0 0 0.0474 7.3359 -0.4650 N 0 0 0 0 0 0 -0.1608 6.0478 -0.7824 C 0 0 0 0 0 0 -0.0841 5.5822 -1.9171 O 0 0 0 0 0 0 -0.6134 5.1919 0.3622 C 0 0 0 0 0 0 -0.0559 5.3486 1.6509 C 0 0 0 0 0 0 -0.4860 4.5327 2.7246 C 0 0 0 0 0 0 -1.4740 3.5511 2.4878 C 0 0 0 0 0 0 -2.0289 3.3680 1.2004 C 0 0 0 0 0 0 -1.5824 4.1923 0.1403 C 0 0 0 0 0 0 -2.9854 2.3842 1.0548 O 0 0 0 0 0 0 -3.5530 2.1767 -0.2298 C 0 0 0 0 0 0 -1.9045 2.7759 3.5330 O 0 0 0 0 0 0 -1.2649 1.5126 3.5924 C 0 0 0 0 0 0 0.0100 4.6294 4.0085 O 0 0 0 0 0 0 1.0348 5.5741 4.2753 C 0 0 0 0 0 0 1.8698 9.0109 -9.2183 H 0 0 0 0 0 0 0.5223 8.4034 -8.2617 H 0 0 0 0 0 0 0.8322 10.1369 -8.3496 H 0 0 0 0 0 0 3.0244 9.7985 -7.1607 H 0 0 0 0 0 0 2.7182 8.0804 -7.0725 H 0 0 0 0 0 0 0.6775 8.5205 -5.6657 H 0 0 0 0 0 0 0.9891 10.2369 -5.7537 H 0 0 0 0 0 0 3.1770 9.9121 -4.5788 H 0 0 0 0 0 0 2.8901 8.1907 -4.5001 H 0 0 0 0 0 0 1.4531 7.2474 -2.8160 H 0 0 0 0 0 0 -0.9394 9.5907 0.9374 H 0 0 0 0 0 0 -0.1946 7.5703 0.4834 H 0 0 0 0 0 0 0.7138 6.0893 1.8011 H 0 0 0 0 0 0 -1.9764 4.0808 -0.8592 H 0 0 0 0 0 0 -4.2826 1.3690 -0.1733 H 0 0 0 0 0 0 -2.7954 1.8854 -0.9586 H 0 0 0 0 0 0 -4.0745 3.0668 -0.5842 H 0 0 0 0 0 0 -1.4728 0.9152 2.7039 H 0 0 0 0 0 0 -0.1844 1.6238 3.6937 H 0 0 0 0 0 0 -1.6280 0.9607 4.4591 H 0 0 0 0 0 0 1.3177 5.5081 5.3258 H 0 0 0 0 0 0 1.9273 5.3734 3.6812 H 0 0 0 0 0 0 0.6954 6.5939 4.0898 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 13 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 16 1 0 0 0 8 12 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 41 1 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 14 15 3 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 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 29 1 0 0 0 22 23 2 0 0 0 22 27 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 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03917304 > 33.2266 > 0.000102875 > 1 > ZINC03917304-1158 $$$$ ZINC03917304 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.4039 8.9838 -8.2556 C 0 0 0 0 0 0 2.3309 8.9292 -7.0360 C 0 0 0 0 0 0 1.5799 9.1694 -5.7174 C 0 0 0 0 0 0 2.5027 9.1154 -4.4902 C 0 0 0 0 0 0 1.7456 9.3511 -3.1960 C 0 0 0 0 0 0 1.3344 8.2579 -2.3941 C 0 0 0 0 0 0 0.6208 8.4580 -1.2310 C 0 0 0 0 0 0 0.3422 9.7666 -0.9035 N 0 0 0 0 0 0 -0.3534 10.2363 0.1514 C 0 0 0 0 0 0 0.3002 11.9721 -1.0692 C 0 0 0 0 0 0 0.7604 10.8409 -1.7057 C 0 0 0 0 0 0 1.4553 10.5962 -2.8272 N 0 0 0 0 0 0 0.4587 13.3241 -1.4725 C 0 0 0 0 0 0 0.5588 14.4390 -1.7523 N 0 0 0 0 0 0 0.2029 7.3961 -0.3750 N 0 0 0 0 0 0 -0.1393 6.1470 -0.7327 C 0 0 0 0 0 0 -0.1725 5.7554 -1.8960 O 0 0 0 0 0 0 -0.5852 5.2732 0.3976 C 0 0 0 0 0 0 0.0979 5.2834 1.6340 C 0 0 0 0 0 0 -0.3481 4.4747 2.7056 C 0 0 0 0 0 0 -1.4826 3.6537 2.5229 C 0 0 0 0 0 0 -2.1579 3.6077 1.2813 C 0 0 0 0 0 0 -1.6912 4.4174 0.2185 C 0 0 0 0 0 0 -3.2532 2.7754 1.1840 O 0 0 0 0 0 0 -3.8863 2.6274 -0.0782 C 0 0 0 0 0 0 -1.9340 2.9054 3.5784 O 0 0 0 0 0 0 -1.5253 1.5485 3.5258 C 0 0 0 0 0 0 0.2602 4.4468 3.9422 O 0 0 0 0 0 0 1.5758 4.9650 4.0632 C 0 0 0 0 0 0 1.9627 8.8114 -9.1764 H 0 0 0 0 0 0 0.6237 8.2238 -8.1986 H 0 0 0 0 0 0 0.9187 9.9566 -8.3443 H 0 0 0 0 0 0 3.1191 9.6744 -7.1551 H 0 0 0 0 0 0 2.8278 7.9581 -7.0104 H 0 0 0 0 0 0 0.7886 8.4256 -5.6118 H 0 0 0 0 0 0 1.0856 10.1416 -5.7561 H 0 0 0 0 0 0 3.2842 9.8717 -4.5814 H 0 0 0 0 0 0 3.0143 8.1530 -4.4474 H 0 0 0 0 0 0 1.5762 7.2489 -2.7269 H 0 0 0 0 0 0 -0.8286 9.6546 0.9269 H 0 0 0 0 0 0 0.0909 7.5843 0.6076 H 0 0 0 0 0 0 0.9674 5.9101 1.7538 H 0 0 0 0 0 0 -2.1826 4.4104 -0.7434 H 0 0 0 0 0 0 -4.6915 1.8978 0.0083 H 0 0 0 0 0 0 -3.1905 2.2611 -0.8344 H 0 0 0 0 0 0 -4.3282 3.5658 -0.4150 H 0 0 0 0 0 0 -1.9334 1.0371 2.6534 H 0 0 0 0 0 0 -0.4377 1.4665 3.5015 H 0 0 0 0 0 0 -1.8804 1.0268 4.4144 H 0 0 0 0 0 0 1.9671 4.7194 5.0507 H 0 0 0 0 0 0 2.2491 4.5278 3.3244 H 0 0 0 0 0 0 1.5859 6.0509 3.9670 H 0 0 0 0 0 0 -0.3811 11.5725 0.0605 N 0 3 0 0 0 0 -0.8375 12.2126 0.7055 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 4 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 12 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 15 1 0 0 0 8 11 1 0 0 0 8 9 1 0 0 0 9 40 1 0 0 0 9 53 2 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 10 53 1 0 0 0 11 12 1 0 0 0 13 14 3 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 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 28 1 0 0 0 21 22 2 0 0 0 21 26 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 44 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 53 54 1 0 0 0 M CHG 1 53 1 M END > ZINC03917304 > 42.5074 > 7.68379e-05 > 1 > ZINC03917304-1159 $$$$ ZINC03930357 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -1.4797 12.0648 2.7849 C 0 0 0 0 0 0 -1.3979 10.5394 2.9119 C 0 0 0 0 0 0 -1.4316 9.8338 1.5486 C 0 0 0 0 0 0 -1.3496 8.3055 1.6746 C 0 0 0 0 0 0 -1.3829 7.5987 0.3121 C 0 0 0 0 0 0 -1.3005 6.0916 0.4501 C 0 0 0 0 0 0 -2.4777 5.3235 0.5506 C 0 0 0 0 0 0 -2.4012 3.9197 0.6330 C 0 0 0 0 0 0 -1.1490 3.2657 0.6094 C 0 0 0 0 0 0 0.0298 4.0462 0.5414 C 0 0 0 0 0 0 -0.0463 5.4496 0.4558 C 0 0 0 0 0 0 -1.1031 1.7741 0.6671 C 0 0 0 0 0 0 -1.9732 1.1354 1.2671 O 0 0 0 0 0 0 0.0643 1.0723 0.0572 C 0 0 0 0 0 0 0.6814 0.0421 0.8022 C 0 0 0 0 0 0 1.7948 -0.6516 0.2891 C 0 0 0 0 0 0 2.2909 -0.3226 -0.9866 C 0 0 0 0 0 0 1.6717 0.6792 -1.7561 C 0 0 0 0 0 0 0.5561 1.3890 -1.2355 C 0 0 0 0 0 0 -0.0572 2.3636 -1.9900 O 0 0 0 0 0 0 0.7461 2.9085 -3.0378 C 0 0 1 0 0 0 1.5590 3.4727 -2.5775 H 0 0 0 0 0 0 1.3386 1.7405 -3.8400 C 0 0 0 0 0 0 2.1836 0.9480 -3.0051 O 0 0 0 0 0 0 -0.0866 3.8040 -3.9095 C 0 0 0 0 0 0 -1.6701 4.5606 -5.0768 N 0 0 0 0 0 0 -0.6043 5.3522 -5.2428 N 0 0 0 0 0 0 0.4227 4.8853 -4.5213 N 0 0 0 0 0 0 2.4538 -1.7434 1.1057 C 0 0 0 0 0 0 -1.4537 12.5392 3.7661 H 0 0 0 0 0 0 -0.6445 12.4571 2.2037 H 0 0 0 0 0 0 -2.4033 12.3703 2.2922 H 0 0 0 0 0 0 -2.2250 10.1842 3.5281 H 0 0 0 0 0 0 -0.4825 10.2704 3.4405 H 0 0 0 0 0 0 -0.6045 10.1897 0.9323 H 0 0 0 0 0 0 -2.3469 10.1037 1.0198 H 0 0 0 0 0 0 -2.1767 7.9431 2.2865 H 0 0 0 0 0 0 -0.4338 8.0297 2.1989 H 0 0 0 0 0 0 -0.5579 7.9406 -0.3147 H 0 0 0 0 0 0 -2.2960 7.8547 -0.2272 H 0 0 0 0 0 0 -3.4442 5.8053 0.5376 H 0 0 0 0 0 0 -3.3116 3.3393 0.6830 H 0 0 0 0 0 0 1.0007 3.5739 0.5244 H 0 0 0 0 0 0 0.8606 6.0297 0.3685 H 0 0 0 0 0 0 0.2947 -0.2085 1.7804 H 0 0 0 0 0 0 3.1426 -0.8460 -1.3950 H 0 0 0 0 0 0 0.5445 1.1221 -4.2610 H 0 0 0 0 0 0 1.9269 2.1196 -4.6758 H 0 0 0 0 0 0 3.2217 -1.3177 1.7518 H 0 0 0 0 0 0 1.7217 -2.2557 1.7306 H 0 0 0 0 0 0 2.9208 -2.4858 0.4579 H 0 0 0 0 0 0 -1.3646 3.5579 -4.2423 N 0 5 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 44 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 45 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 17 18 2 0 0 0 17 46 1 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 25 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 25 28 2 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M CHG 1 52 -1 M END > ZINC03930357 > 21_R_20_23_25_22 > 43.9927 > 8.54024e-05 > 1 > 21_R_20_23_25_22 > 21_R_20_23_25_22 > ZINC03930357-1160 $$$$ ZINC03930359 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.2996 12.5968 4.7867 C 0 0 0 0 0 0 -2.2155 11.1659 4.2432 C 0 0 0 0 0 0 -2.4957 11.0852 2.7358 C 0 0 0 0 0 0 -2.4067 9.6438 2.2161 C 0 0 0 0 0 0 -2.6746 9.5222 0.7097 C 0 0 0 0 0 0 -2.6064 8.0777 0.2581 C 0 0 0 0 0 0 -3.7851 7.3156 0.1348 C 0 0 0 0 0 0 -3.7102 5.9468 -0.1868 C 0 0 0 0 0 0 -2.4573 5.3222 -0.3783 C 0 0 0 0 0 0 -1.2810 6.1043 -0.2970 C 0 0 0 0 0 0 -1.3556 7.4718 0.0279 C 0 0 0 0 0 0 -2.4090 3.8568 -0.6523 C 0 0 0 0 0 0 -3.3251 3.2983 -1.2650 O 0 0 0 0 0 0 -1.1961 3.0841 -0.2387 C 0 0 0 0 0 0 -0.6764 2.1514 -1.1659 C 0 0 0 0 0 0 0.4586 1.3780 -0.8580 C 0 0 0 0 0 0 1.0752 1.5252 0.3970 C 0 0 0 0 0 0 0.5582 2.4369 1.3352 C 0 0 0 0 0 0 -0.5814 3.2279 1.0363 C 0 0 0 0 0 0 -1.1273 4.1140 1.9433 O 0 0 0 0 0 0 -0.3735 4.4638 3.1055 C 0 0 0 0 0 0 -1.0374 5.6008 3.8203 C 0 0 0 0 0 0 -2.4188 6.7206 4.9493 N 0 0 0 0 0 0 -1.3185 7.4607 4.7692 N 0 0 0 0 0 0 -0.4220 6.7716 4.0507 N 0 0 0 0 0 0 1.0014 0.3870 -1.8659 C 0 0 0 0 0 0 -3.2923 13.0191 4.6304 H 0 0 0 0 0 0 -2.0950 12.6126 5.8574 H 0 0 0 0 0 0 -1.5729 13.2462 4.2985 H 0 0 0 0 0 0 -2.9207 10.5282 4.7795 H 0 0 0 0 0 0 -1.2274 10.7519 4.4526 H 0 0 0 0 0 0 -1.7820 11.7093 2.1975 H 0 0 0 0 0 0 -3.4878 11.4858 2.5262 H 0 0 0 0 0 0 -3.1121 9.0135 2.7616 H 0 0 0 0 0 0 -1.4204 9.2344 2.4423 H 0 0 0 0 0 0 -1.9441 10.1059 0.1493 H 0 0 0 0 0 0 -3.6557 9.9318 0.4687 H 0 0 0 0 0 0 -4.7463 7.7656 0.3336 H 0 0 0 0 0 0 -4.6179 5.3634 -0.2404 H 0 0 0 0 0 0 -0.3099 5.6524 -0.4326 H 0 0 0 0 0 0 -0.4473 8.0427 0.1522 H 0 0 0 0 0 0 -1.1602 2.0339 -2.1256 H 0 0 0 0 0 0 1.9419 0.9340 0.6537 H 0 0 0 0 0 0 1.0529 2.5027 2.2919 H 0 0 0 0 0 0 -0.2993 3.5944 3.7591 H 0 0 0 0 0 0 0.6428 4.7322 2.8131 H 0 0 0 0 0 0 0.4972 -0.5732 -1.7557 H 0 0 0 0 0 0 0.8436 0.7442 -2.8839 H 0 0 0 0 0 0 2.0716 0.2332 -1.7249 H 0 0 0 0 0 0 -2.2618 5.5245 4.3645 N 0 5 0 0 0 0 1 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 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 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 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 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 42 1 0 0 0 16 17 1 0 0 0 16 26 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 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 25 2 0 0 0 22 50 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03930359 > 41.3545 > 4.66454e-05 > 1 > ZINC03930359-1161 $$$$ ZINC03938216 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.4780 2.8274 -0.7038 C 0 0 0 0 0 0 0.1927 1.2142 0.0899 S 0 0 0 0 0 0 -0.7331 0.4627 -0.7684 O 0 0 0 0 0 0 1.5083 0.6571 0.4323 O 0 0 0 0 0 0 -0.6580 1.6216 1.6115 C 0 0 0 0 0 0 0.0854 1.8987 2.7746 C 0 0 0 0 0 0 -0.5860 2.2610 3.9601 C 0 0 0 0 0 0 -1.9949 2.3626 3.9833 C 0 0 0 0 0 0 -2.7275 2.0786 2.8102 C 0 0 0 0 0 0 -2.0626 1.7165 1.6212 C 0 0 0 0 0 0 -2.6974 2.7400 5.2025 C 0 0 0 0 0 0 -3.5953 2.0275 5.9443 C 0 0 0 0 0 0 -3.9513 2.9139 6.9979 C 0 0 0 0 0 0 -3.3337 4.0795 6.9016 N 0 0 0 0 0 0 -2.5640 3.9841 5.7969 N 0 0 0 0 0 0 -1.7720 5.1394 5.4012 C 0 0 0 0 0 0 -2.5988 6.2146 4.6637 C 0 0 0 0 0 0 -3.3015 5.6751 3.3970 C 0 0 0 0 0 0 -4.0961 6.7725 2.6710 C 0 0 0 0 0 0 -3.2055 7.9758 2.3291 C 0 0 0 0 0 0 -2.5234 8.5277 3.5894 C 0 0 0 0 0 0 -1.7212 7.4335 4.3115 C 0 0 0 0 0 0 -4.8904 2.6716 8.1427 C 0 0 0 0 0 0 -4.1355 2.2934 9.4247 C 0 0 0 0 0 0 -5.0740 2.0695 10.6156 C 0 0 0 0 0 0 -4.3138 1.6833 11.7405 O 0 0 0 0 0 0 -0.4812 3.3049 -0.8901 H 0 0 0 0 0 0 1.0922 3.4406 -0.0485 H 0 0 0 0 0 0 0.9962 2.6537 -1.6446 H 0 0 0 0 0 0 1.1633 1.8216 2.7522 H 0 0 0 0 0 0 -0.0193 2.4615 4.8585 H 0 0 0 0 0 0 -3.8061 2.1478 2.8233 H 0 0 0 0 0 0 -2.6200 1.5034 0.7200 H 0 0 0 0 0 0 -3.9380 1.0196 5.7665 H 0 0 0 0 0 0 -1.3267 5.5646 6.3019 H 0 0 0 0 0 0 -0.9406 4.8127 4.7795 H 0 0 0 0 0 0 -3.3754 6.5516 5.3531 H 0 0 0 0 0 0 -2.5620 5.2491 2.7180 H 0 0 0 0 0 0 -3.9835 4.8657 3.6598 H 0 0 0 0 0 0 -4.9246 7.0987 3.3016 H 0 0 0 0 0 0 -4.5430 6.3690 1.7617 H 0 0 0 0 0 0 -3.8011 8.7573 1.8555 H 0 0 0 0 0 0 -2.4494 7.6797 1.6008 H 0 0 0 0 0 0 -3.2767 8.9351 4.2655 H 0 0 0 0 0 0 -1.8670 9.3575 3.3248 H 0 0 0 0 0 0 -1.2799 7.8480 5.2191 H 0 0 0 0 0 0 -0.8882 7.1195 3.6810 H 0 0 0 0 0 0 -5.4903 3.5651 8.3199 H 0 0 0 0 0 0 -5.5931 1.8801 7.8818 H 0 0 0 0 0 0 -3.5479 1.3924 9.2441 H 0 0 0 0 0 0 -3.4210 3.0816 9.6680 H 0 0 0 0 0 0 -5.6255 2.9825 10.8457 H 0 0 0 0 0 0 -5.8045 1.2910 10.3906 H 0 0 0 0 0 0 -4.8885 1.5815 12.4851 H 0 0 0 0 0 0 1 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 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 23 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 16 36 1 0 0 0 17 22 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 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 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 M END > ZINC03938216 > -14.9187 > 7.9394e-05 > 1 > ZINC03938216-1162 $$$$ ZINC03940840 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 11.2949 3.4815 -4.1461 C 0 0 0 0 0 0 10.4697 4.3518 -3.1862 C 0 0 0 0 0 0 11.1529 5.6956 -2.8919 C 0 0 0 0 0 0 8.7795 4.6281 -3.8686 S 0 0 0 0 0 0 8.5524 3.6959 -4.9791 O 0 0 0 0 0 0 8.5491 6.0703 -4.0280 O 0 0 0 0 0 0 7.7954 4.0894 -2.5793 N 0 0 1 0 0 0 7.2861 5.0184 -1.5691 C 0 0 0 0 0 0 7.1887 4.3161 -0.2020 C 0 0 0 0 0 0 6.0204 3.3165 -0.1414 C 0 0 0 0 0 0 4.6788 3.9724 -0.5298 C 0 0 0 0 0 0 4.7888 4.6037 -1.9326 C 0 0 0 0 0 0 5.9398 5.6216 -2.0153 C 0 0 0 0 0 0 3.5384 2.9445 -0.4887 C 0 0 0 0 0 0 3.6206 1.9298 -1.1766 O 0 0 0 0 0 0 2.5152 3.2282 0.3355 N 0 0 0 0 0 0 1.3265 2.4860 0.5796 C 0 0 0 0 0 0 0.6284 2.7591 1.7739 C 0 0 0 0 0 0 -0.5668 2.0787 2.0697 C 0 0 0 0 0 0 -1.0810 1.1251 1.1716 C 0 0 0 0 0 0 -0.4010 0.8430 -0.0383 C 0 0 0 0 0 0 0.7946 1.5338 -0.3238 C 0 0 0 0 0 0 -0.8339 -0.0616 -0.9852 O 0 0 0 0 0 0 -1.9275 -0.9208 -0.6877 C 0 0 0 0 0 0 -1.5578 -2.0418 0.2895 C 0 0 0 0 0 0 -2.5501 -3.1738 -0.0051 C 0 0 0 0 0 0 -3.0757 -2.9251 -1.4281 C 0 0 0 0 0 0 -2.3332 -1.6879 -1.9444 C 0 0 0 0 0 0 10.8186 2.5127 -4.3023 H 0 0 0 0 0 0 11.3912 3.9593 -5.1219 H 0 0 0 0 0 0 12.2969 3.2985 -3.7590 H 0 0 0 0 0 0 10.3366 3.8057 -2.2539 H 0 0 0 0 0 0 10.5587 6.2890 -2.1962 H 0 0 0 0 0 0 12.1394 5.5542 -2.4509 H 0 0 0 0 0 0 11.2719 6.2827 -3.8035 H 0 0 0 0 0 0 7.1735 3.3311 -2.8581 H 0 0 0 0 0 0 8.0120 5.8287 -1.4769 H 0 0 0 0 0 0 7.0479 5.0706 0.5732 H 0 0 0 0 0 0 8.1278 3.8142 0.0356 H 0 0 0 0 0 0 5.9533 2.8929 0.8615 H 0 0 0 0 0 0 6.2302 2.4771 -0.8069 H 0 0 0 0 0 0 4.4643 4.7654 0.1879 H 0 0 0 0 0 0 4.9405 3.8237 -2.6810 H 0 0 0 0 0 0 3.8507 5.0931 -2.1981 H 0 0 0 0 0 0 5.7054 6.4738 -1.3760 H 0 0 0 0 0 0 6.0155 6.0234 -3.0272 H 0 0 0 0 0 0 2.6283 4.0613 0.8885 H 0 0 0 0 0 0 1.0045 3.4873 2.4776 H 0 0 0 0 0 0 -1.0940 2.2897 2.9885 H 0 0 0 0 0 0 -2.0025 0.6292 1.4328 H 0 0 0 0 0 0 1.2878 1.3159 -1.2592 H 0 0 0 0 0 0 -2.7977 -0.3634 -0.3380 H 0 0 0 0 0 0 -0.5441 -2.3845 0.0758 H 0 0 0 0 0 0 -1.5806 -1.7268 1.3325 H 0 0 0 0 0 0 -3.3772 -3.1484 0.7056 H 0 0 0 0 0 0 -2.0721 -4.1499 0.0872 H 0 0 0 0 0 0 -4.1486 -2.7304 -1.3961 H 0 0 0 0 0 0 -2.9205 -3.7855 -2.0803 H 0 0 0 0 0 0 -2.9342 -1.0858 -2.6265 H 0 0 0 0 0 0 -1.4382 -2.0004 -2.4848 H 0 0 0 0 0 0 1 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 2 0 0 0 4 6 2 0 0 0 4 7 1 0 0 0 7 8 1 0 0 0 7 36 1 0 0 0 8 13 1 0 0 0 8 9 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 10 40 1 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 42 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 13 46 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 20 21 2 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 51 1 0 0 0 23 24 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 M END > ZINC03940840 > -15.3947 > 6.28475e-05 > 1 > 7_R_4_8_36 > 7_R_4_8_36 > ZINC03940840-1163 $$$$ ZINC03945847 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -0.3507 1.3393 -6.5939 C 0 0 0 0 0 0 0.1095 0.6870 -5.2853 C 0 0 0 0 0 0 -0.4781 1.3769 -4.0461 C 0 0 0 0 0 0 -0.0169 0.7229 -2.7358 C 0 0 0 0 0 0 -0.6049 1.4123 -1.4965 C 0 0 0 0 0 0 -0.1385 0.7563 -0.1834 C 0 0 0 0 0 0 -0.6587 1.4555 1.0941 C 0 0 2 0 0 0 -0.5057 2.5265 0.9665 H 0 0 0 0 0 0 0.0979 1.0279 2.3234 C 0 0 0 0 0 0 0.3508 -0.2323 2.6811 N 0 0 0 0 0 0 1.0522 -0.1455 3.8858 C 0 0 0 0 0 0 1.1939 1.1786 4.2324 C 0 0 0 0 0 0 0.5697 1.9064 3.2239 N 0 0 0 0 0 0 0.4647 3.3055 3.1975 N 0 0 0 0 0 0 1.0096 3.9140 4.2105 C 0 0 0 0 0 0 1.6749 3.2770 5.2635 N 0 0 0 0 0 0 2.0804 3.8148 6.0110 H 0 0 0 0 0 0 1.7999 1.9437 5.3398 C 0 0 0 0 0 0 2.3789 1.3970 6.2739 O 0 0 0 0 0 0 1.0030 5.4294 4.3902 C 0 0 0 0 0 0 0.1742 6.1585 3.3414 C 0 0 0 0 0 0 0.7767 6.6176 2.1503 C 0 0 0 0 0 0 0.0052 7.2780 1.1751 C 0 0 0 0 0 0 -1.3733 7.4857 1.3834 C 0 0 0 0 0 0 -1.9755 7.0349 2.5754 C 0 0 0 0 0 0 -1.2050 6.3746 3.5514 C 0 0 0 0 0 0 -2.2027 8.1958 0.3335 C 0 0 0 0 0 0 1.5262 -1.3696 4.6033 C 0 0 0 0 0 0 -2.1574 1.2527 1.3840 C 0 0 0 0 0 0 -2.8733 0.5335 0.6866 O 0 0 0 0 0 0 -2.7670 2.0371 2.5408 C 0 0 0 0 0 0 -1.4358 1.2996 -6.6945 H 0 0 0 0 0 0 -0.0473 2.3856 -6.6422 H 0 0 0 0 0 0 0.0806 0.8289 -7.4555 H 0 0 0 0 0 0 1.1990 0.7092 -5.2362 H 0 0 0 0 0 0 -0.1767 -0.3658 -5.2888 H 0 0 0 0 0 0 -1.5677 1.3519 -4.0991 H 0 0 0 0 0 0 -0.1934 2.4300 -4.0469 H 0 0 0 0 0 0 1.0725 0.7438 -2.6825 H 0 0 0 0 0 0 -0.3053 -0.3295 -2.7341 H 0 0 0 0 0 0 -1.6938 1.3865 -1.5572 H 0 0 0 0 0 0 -0.3208 2.4654 -1.4979 H 0 0 0 0 0 0 -0.4210 -0.2979 -0.1646 H 0 0 0 0 0 0 0.9517 0.7701 -0.1614 H 0 0 0 0 0 0 0.6190 5.6781 5.3803 H 0 0 0 0 0 0 2.0285 5.7985 4.3500 H 0 0 0 0 0 0 1.8307 6.4594 1.9728 H 0 0 0 0 0 0 0.4763 7.6226 0.2656 H 0 0 0 0 0 0 -3.0309 7.1930 2.7455 H 0 0 0 0 0 0 -1.6820 6.0299 4.4575 H 0 0 0 0 0 0 -2.2032 9.2703 0.5181 H 0 0 0 0 0 0 -1.8022 8.0186 -0.6650 H 0 0 0 0 0 0 -3.2346 7.8437 0.3480 H 0 0 0 0 0 0 2.6049 -1.4874 4.5035 H 0 0 0 0 0 0 1.2976 -1.3147 5.6677 H 0 0 0 0 0 0 1.0554 -2.2705 4.2094 H 0 0 0 0 0 0 -2.3798 3.0557 2.5564 H 0 0 0 0 0 0 -3.8510 2.0774 2.4381 H 0 0 0 0 0 0 -2.5251 1.5540 3.4871 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 29 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 28 1 0 0 0 12 18 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 20 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 20 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC03945847 > 7_R_29_9_6_8 > -1.11219 > 0.000137022 > 1 > 7_R_29_9_6_8 > 7_R_29_9_6_8 > ZINC03945847-1164 $$$$ ZINC03945847 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -0.9042 4.2482 -5.0071 C 0 0 0 0 0 0 -0.1419 3.4661 -3.9316 C 0 0 0 0 0 0 -1.0618 2.9600 -2.8120 C 0 0 0 0 0 0 -0.2996 2.1780 -1.7338 C 0 0 0 0 0 0 -1.2101 1.7431 -0.5771 C 0 0 0 0 0 0 -0.4448 0.9774 0.5173 C 0 0 0 0 0 0 -1.2542 0.7449 1.8167 C 0 0 2 0 0 0 -1.8286 1.6463 2.0328 H 0 0 0 0 0 0 -0.3348 0.6040 3.0106 C 0 0 0 0 0 0 0.8820 -0.2321 4.7425 C 0 0 0 0 0 0 1.1181 1.1114 4.6132 C 0 0 0 0 0 0 0.3799 1.5796 3.5761 N 0 0 0 0 0 0 0.4089 2.9191 3.1544 N 0 0 0 0 0 0 1.2228 3.7009 3.8140 C 0 0 0 0 0 0 2.0044 3.2994 4.9127 N 0 0 0 0 0 0 2.5980 3.9622 5.3837 H 0 0 0 0 0 0 2.0145 2.0366 5.3746 C 0 0 0 0 0 0 2.6922 1.6597 6.3236 O 0 0 0 0 0 0 1.4265 5.1745 3.4713 C 0 0 0 0 0 0 0.7804 5.5670 2.1492 C 0 0 0 0 0 0 1.4579 5.3347 0.9317 C 0 0 0 0 0 0 0.8545 5.6789 -0.2929 C 0 0 0 0 0 0 -0.4279 6.2630 -0.3104 C 0 0 0 0 0 0 -1.1039 6.5005 0.9029 C 0 0 0 0 0 0 -0.5028 6.1555 2.1286 C 0 0 0 0 0 0 -1.0753 6.6522 -1.6236 C 0 0 0 0 0 0 1.4075 -1.2626 5.6906 C 0 0 0 0 0 0 -2.2609 -0.4134 1.6750 C 0 0 0 0 0 0 -2.0151 -1.5347 2.1243 O 0 0 0 0 0 0 -3.5780 -0.1391 0.9619 C 0 0 0 0 0 0 -1.6617 3.6266 -5.4860 H 0 0 0 0 0 0 -1.4049 5.1205 -4.5863 H 0 0 0 0 0 0 -0.2268 4.5999 -5.7860 H 0 0 0 0 0 0 0.6364 4.1034 -3.5096 H 0 0 0 0 0 0 0.3700 2.6228 -4.3976 H 0 0 0 0 0 0 -1.8416 2.3280 -3.2396 H 0 0 0 0 0 0 -1.5713 3.8084 -2.3538 H 0 0 0 0 0 0 0.5083 2.8003 -1.3456 H 0 0 0 0 0 0 0.1721 1.3032 -2.1840 H 0 0 0 0 0 0 -2.0218 1.1321 -0.9726 H 0 0 0 0 0 0 -1.6707 2.6330 -0.1441 H 0 0 0 0 0 0 -0.0656 0.0310 0.1277 H 0 0 0 0 0 0 0.4411 1.5670 0.7559 H 0 0 0 0 0 0 1.0085 5.7910 4.2683 H 0 0 0 0 0 0 2.4924 5.4023 3.4225 H 0 0 0 0 0 0 2.4433 4.8916 0.9238 H 0 0 0 0 0 0 1.3830 5.4993 -1.2187 H 0 0 0 0 0 0 -2.0841 6.9562 0.8959 H 0 0 0 0 0 0 -1.0374 6.3485 3.0478 H 0 0 0 0 0 0 -1.1528 7.7372 -1.6986 H 0 0 0 0 0 0 -0.4963 6.2949 -2.4755 H 0 0 0 0 0 0 -2.0784 6.2312 -1.6960 H 0 0 0 0 0 0 2.4758 -1.4127 5.5298 H 0 0 0 0 0 0 1.2614 -0.9362 6.7212 H 0 0 0 0 0 0 0.8988 -2.2178 5.5565 H 0 0 0 0 0 0 -3.7632 0.9314 0.8756 H 0 0 0 0 0 0 -3.5592 -0.5708 -0.0388 H 0 0 0 0 0 0 -4.4044 -0.5891 1.5123 H 0 0 0 0 0 0 -0.0216 -0.5007 3.7242 N 0 3 0 0 0 0 -0.4381 -1.4065 3.5110 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 28 1 0 0 0 9 12 1 0 0 0 9 59 2 0 0 0 10 11 2 0 0 0 10 27 1 0 0 0 10 59 1 0 0 0 11 17 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 19 1 0 0 0 15 16 1 0 0 0 15 17 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 26 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 59 60 1 0 0 0 M CHG 1 59 1 M END > ZINC03945847 > 7_R_28_9_6_8 > 30.9682 > 6.00577e-05 > 1 > 7_R_28_9_6_8 > 7_R_28_9_6_8 > ZINC03945847-1165 $$$$ ZINC03945853 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -5.3189 3.5077 3.1967 C 0 0 0 0 0 0 -3.9239 2.8933 3.0373 C 0 0 0 0 0 0 -3.1355 2.8736 4.3545 C 0 0 0 0 0 0 -1.7379 2.2642 4.1840 C 0 0 0 0 0 0 -0.9245 2.2544 5.4923 C 0 0 0 0 0 0 0.5283 1.7527 5.3142 C 0 0 2 0 0 0 0.9693 2.3458 4.5124 H 0 0 0 0 0 0 0.5868 0.3146 4.8662 C 0 0 0 0 0 0 0.4257 -0.7343 5.6759 N 0 0 0 0 0 0 0.4884 -1.8561 4.8451 C 0 0 0 0 0 0 0.6583 -1.4472 3.5420 C 0 0 0 0 0 0 0.7071 -0.0571 3.5805 N 0 0 0 0 0 0 0.8244 0.7676 2.4516 N 0 0 0 0 0 0 0.8613 0.1377 1.3146 C 0 0 0 0 0 0 0.8596 -1.2539 1.1706 N 0 0 0 0 0 0 0.9164 -1.6727 0.2576 H 0 0 0 0 0 0 0.7641 -2.0886 2.2163 C 0 0 0 0 0 0 0.7557 -3.3083 2.0768 O 0 0 0 0 0 0 0.9256 0.8445 -0.0361 C 0 0 0 0 0 0 0.6081 2.3316 0.0516 C 0 0 0 0 0 0 -0.7332 2.7653 0.1363 C 0 0 0 0 0 0 -1.0299 4.1375 0.2388 C 0 0 0 0 0 0 0.0111 5.0873 0.2547 C 0 0 0 0 0 0 1.3505 4.6578 0.1607 C 0 0 0 0 0 0 1.6486 3.2853 0.0593 C 0 0 0 0 0 0 -0.3099 6.5631 0.3680 C 0 0 0 0 0 0 0.3572 -3.2418 5.3935 C 0 0 0 0 0 0 1.4381 1.9954 6.5453 C 0 0 1 0 0 0 2.3756 1.4577 6.3910 H 0 0 0 0 0 0 1.7893 3.4710 6.7854 C 0 0 0 0 0 0 0.8331 1.4877 7.7170 O 0 0 0 0 0 0 -5.2587 4.5395 3.5446 H 0 0 0 0 0 0 -5.8551 3.5085 2.2474 H 0 0 0 0 0 0 -5.9175 2.9465 3.9150 H 0 0 0 0 0 0 -3.3674 3.4555 2.2864 H 0 0 0 0 0 0 -4.0200 1.8772 2.6524 H 0 0 0 0 0 0 -3.6894 2.3078 5.1051 H 0 0 0 0 0 0 -3.0447 3.8905 4.7391 H 0 0 0 0 0 0 -1.1922 2.8239 3.4223 H 0 0 0 0 0 0 -1.8374 1.2464 3.8051 H 0 0 0 0 0 0 -1.4338 1.6409 6.2367 H 0 0 0 0 0 0 -0.9087 3.2659 5.8955 H 0 0 0 0 0 0 0.2278 0.3777 -0.7325 H 0 0 0 0 0 0 1.9236 0.7148 -0.4563 H 0 0 0 0 0 0 -1.5419 2.0486 0.1357 H 0 0 0 0 0 0 -2.0597 4.4574 0.3085 H 0 0 0 0 0 0 2.1552 5.3789 0.1694 H 0 0 0 0 0 0 2.6807 2.9719 -0.0028 H 0 0 0 0 0 0 -0.4789 6.9884 -0.6215 H 0 0 0 0 0 0 -1.2067 6.7202 0.9681 H 0 0 0 0 0 0 0.5090 7.1061 0.8407 H 0 0 0 0 0 0 1.0811 -3.9162 4.9358 H 0 0 0 0 0 0 0.5211 -3.2622 6.4709 H 0 0 0 0 0 0 -0.6366 -3.6452 5.2005 H 0 0 0 0 0 0 2.2625 3.9126 5.9083 H 0 0 0 0 0 0 0.9083 4.0651 7.0268 H 0 0 0 0 0 0 2.4851 3.5708 7.6189 H 0 0 0 0 0 0 0.5796 0.5895 7.5216 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 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 28 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 17 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 19 1 0 0 0 15 16 1 0 0 0 15 17 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 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC03945853 > 6_R_28_8_5_7 > 28_R_31_6_30_29 > 1.83418 > 5.89989e-05 > 1 > 6_R_28_8_5_7 > 28_R_31_6_30_29 > 6_R_28_8_5_7 > 28_R_31_6_30_29 > ZINC03945853-1166 $$$$ ZINC03945853 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -5.2360 3.5490 3.0680 C 0 0 0 0 0 0 -3.8447 2.9199 2.9375 C 0 0 0 0 0 0 -3.0709 2.9253 4.2633 C 0 0 0 0 0 0 -1.6771 2.2989 4.1248 C 0 0 0 0 0 0 -0.8860 2.3084 5.4469 C 0 0 0 0 0 0 0.5701 1.7946 5.3235 C 0 0 2 0 0 0 1.0687 2.3907 4.5572 H 0 0 0 0 0 0 0.6267 0.3806 4.8107 C 0 0 0 0 0 0 0.5463 -1.8876 4.7947 C 0 0 0 0 0 0 0.6543 -1.4156 3.5122 C 0 0 0 0 0 0 0.6951 -0.0595 3.5522 N 0 0 0 0 0 0 0.7555 0.7430 2.4000 N 0 0 0 0 0 0 0.7444 0.0970 1.2635 C 0 0 0 0 0 0 0.7296 -1.3039 1.1375 N 0 0 0 0 0 0 0.7402 -1.7321 0.2266 H 0 0 0 0 0 0 0.6839 -2.1287 2.1977 C 0 0 0 0 0 0 0.6599 -3.3514 2.1136 O 0 0 0 0 0 0 0.7552 0.7902 -0.0963 C 0 0 0 0 0 0 0.4924 2.2861 0.0009 C 0 0 0 0 0 0 -0.8329 2.7706 0.0598 C 0 0 0 0 0 0 -1.0775 4.1526 0.1678 C 0 0 0 0 0 0 -0.0013 5.0606 0.2164 C 0 0 0 0 0 0 1.3221 4.5804 0.1489 C 0 0 0 0 0 0 1.5690 3.1986 0.0404 C 0 0 0 0 0 0 -0.2673 6.5481 0.3249 C 0 0 0 0 0 0 0.4464 -3.2694 5.3572 C 0 0 0 0 0 0 1.3977 1.9453 6.6301 C 0 0 1 0 0 0 2.4011 1.5545 6.4478 H 0 0 0 0 0 0 1.5590 3.3966 7.1064 C 0 0 0 0 0 0 0.8172 1.1811 7.6777 O 0 0 0 0 0 0 -5.1721 4.5883 3.3925 H 0 0 0 0 0 0 -5.7622 3.5342 2.1130 H 0 0 0 0 0 0 -5.8495 3.0104 3.7911 H 0 0 0 0 0 0 -3.2781 3.4627 2.1802 H 0 0 0 0 0 0 -3.9473 1.8972 2.5725 H 0 0 0 0 0 0 -3.6424 2.3868 5.0209 H 0 0 0 0 0 0 -2.9766 3.9519 4.6211 H 0 0 0 0 0 0 -1.1166 2.8424 3.3616 H 0 0 0 0 0 0 -1.7876 1.2779 3.7595 H 0 0 0 0 0 0 -1.4215 1.7212 6.1940 H 0 0 0 0 0 0 -0.8769 3.3317 5.8203 H 0 0 0 0 0 0 0.0046 0.3435 -0.7499 H 0 0 0 0 0 0 1.7233 0.6305 -0.5732 H 0 0 0 0 0 0 -1.6723 2.0911 0.0247 H 0 0 0 0 0 0 -2.0951 4.5154 0.2079 H 0 0 0 0 0 0 2.1526 5.2719 0.1749 H 0 0 0 0 0 0 2.5908 2.8504 -0.0105 H 0 0 0 0 0 0 -0.3902 6.9815 -0.6680 H 0 0 0 0 0 0 -1.1749 6.7413 0.8977 H 0 0 0 0 0 0 0.5579 7.0592 0.8217 H 0 0 0 0 0 0 1.2536 -3.8932 4.9708 H 0 0 0 0 0 0 0.5113 -3.2571 6.4456 H 0 0 0 0 0 0 -0.5024 -3.7248 5.0708 H 0 0 0 0 0 0 1.9548 4.0287 6.3102 H 0 0 0 0 0 0 0.6156 3.8334 7.4354 H 0 0 0 0 0 0 2.2554 3.4641 7.9432 H 0 0 0 0 0 0 1.1544 1.5002 8.5077 H 0 0 0 0 0 0 0.5228 -0.7325 5.5618 N 0 3 0 0 0 0 0.4398 -0.6654 6.5753 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 27 1 0 0 0 8 11 1 0 0 0 8 58 2 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 9 58 1 0 0 0 10 16 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 18 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 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 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 58 59 1 0 0 0 M CHG 1 58 1 M END > ZINC03945853 > 6_R_27_8_5_7 > 27_R_30_6_29_28 > 36.9059 > 5.65274e-05 > 1 > 6_R_27_8_5_7 > 27_R_30_6_29_28 > 6_R_27_8_5_7 > 27_R_30_6_29_28 > ZINC03945853-1167 $$$$ ZINC03948778 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -9.0323 0.1064 9.3839 C 0 0 0 0 0 0 -9.5357 0.3960 7.9647 C 0 0 0 0 0 0 -8.6177 -0.1903 6.8817 C 0 0 0 0 0 0 -9.1186 0.0979 5.4609 C 0 0 0 0 0 0 -8.2063 -0.4821 4.5339 O 0 0 0 0 0 0 -8.4466 -0.3505 3.2098 C 0 0 0 0 0 0 -9.5428 0.3197 2.8139 N 0 0 0 0 0 0 -9.8002 0.4625 1.4984 C 0 0 0 0 0 0 -8.9062 -0.0984 0.5593 C 0 0 0 0 0 0 -7.7882 -0.7784 1.1203 C 0 0 0 0 0 0 -7.5188 -0.9330 2.4479 N 0 0 0 0 0 0 -7.0615 -1.2329 0.0345 N 0 0 0 0 0 0 -7.7819 -0.8050 -1.0546 C 0 0 0 0 0 0 -8.8749 -0.1374 -0.8301 N 0 0 0 0 0 0 -7.3884 -1.0682 -2.3233 O 0 0 0 0 0 0 -5.8154 -1.9729 0.0481 C 0 0 0 0 0 0 -4.6324 -1.0235 0.0393 C 0 0 0 0 0 0 -4.1450 -0.4921 1.2507 C 0 0 0 0 0 0 -3.0508 0.3939 1.2452 C 0 0 0 0 0 0 -2.4367 0.7548 0.0272 C 0 0 0 0 0 0 -2.9307 0.2287 -1.1855 C 0 0 0 0 0 0 -4.0248 -0.6577 -1.1790 C 0 0 0 0 0 0 -1.2647 1.7237 0.0212 C 0 0 0 0 0 0 0.1121 1.0524 0.0605 C 0 0 0 0 0 0 0.2669 -0.1673 -0.0135 O 0 0 0 0 0 0 1.1035 1.9470 0.1733 O 0 0 0 0 0 0 2.4418 1.4844 0.2234 C 0 0 0 0 0 0 -10.8997 1.1333 1.1378 N 0 0 0 0 0 0 -9.7029 0.5339 10.1299 H 0 0 0 0 0 0 -8.9705 -0.9664 9.5700 H 0 0 0 0 0 0 -8.0415 0.5319 9.5463 H 0 0 0 0 0 0 -9.6213 1.4746 7.8262 H 0 0 0 0 0 0 -10.5417 -0.0098 7.8497 H 0 0 0 0 0 0 -8.5315 -1.2691 7.0172 H 0 0 0 0 0 0 -7.6114 0.2150 6.9937 H 0 0 0 0 0 0 -9.1843 1.1757 5.3018 H 0 0 0 0 0 0 -10.1152 -0.3260 5.3252 H 0 0 0 0 0 0 -8.0043 -0.6289 -2.8884 H 0 0 0 0 0 0 -5.7815 -2.6369 -0.8163 H 0 0 0 0 0 0 -5.7857 -2.6030 0.9380 H 0 0 0 0 0 0 -4.6148 -0.7605 2.1871 H 0 0 0 0 0 0 -2.6862 0.7922 2.1808 H 0 0 0 0 0 0 -2.4696 0.4986 -2.1245 H 0 0 0 0 0 0 -4.3997 -1.0546 -2.1116 H 0 0 0 0 0 0 -1.3499 2.3932 0.8768 H 0 0 0 0 0 0 -1.3212 2.3456 -0.8717 H 0 0 0 0 0 0 3.1246 2.3287 0.3165 H 0 0 0 0 0 0 2.5935 0.8264 1.0801 H 0 0 0 0 0 0 2.6977 0.9367 -0.6846 H 0 0 0 0 0 0 -11.0981 1.2484 0.1547 H 0 0 0 0 0 0 -11.5038 1.5167 1.8470 H 0 0 0 0 0 0 1 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 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 28 1 0 0 0 9 14 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 16 1 0 0 0 13 14 2 0 0 0 13 15 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 24 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC03948778 > -34.0847 > 0.000114591 > 1 > ZINC03948778-1168 $$$$ ZINC03958704 3D Structure written by MMmdl. 52 52 0 0 1 0 999 V2000 8.1145 -5.4713 -5.5471 C 0 0 0 0 0 0 7.1150 -4.4328 -5.0256 C 0 0 0 0 0 0 7.6163 -3.7184 -3.7619 C 0 0 0 0 0 0 6.6172 -2.6776 -3.2370 C 0 0 0 0 0 0 7.1223 -1.9671 -1.9753 C 0 0 0 0 0 0 6.1523 -1.0245 -1.5493 O 0 0 0 0 0 0 6.3955 -0.2924 -0.4614 C 0 0 0 0 0 0 7.4093 -0.3593 0.2290 O 0 0 0 0 0 0 5.3227 0.5416 -0.2497 N 0 0 0 0 0 0 5.2547 1.4677 0.8698 C 0 0 0 0 0 0 4.1579 2.5093 0.6360 C 0 0 0 0 0 0 2.9055 1.8521 0.5159 O 0 0 0 0 0 0 1.8145 2.5792 0.2669 C 0 0 0 0 0 0 1.8178 3.7993 0.1191 O 0 0 0 0 0 0 0.7366 1.7128 0.2137 N 0 0 0 0 0 0 -0.6340 2.0018 -0.0219 C 0 0 0 0 0 0 -1.1208 3.2767 -0.3958 C 0 0 0 0 0 0 -2.4976 3.4773 -0.6172 C 0 0 0 0 0 0 -3.4160 2.4105 -0.4729 C 0 0 0 0 0 0 -2.9240 1.1390 -0.1038 C 0 0 0 0 0 0 -1.5480 0.9371 0.1178 C 0 0 0 0 0 0 -4.8797 2.5911 -0.6998 C 0 0 0 0 0 0 -5.7032 1.6815 -0.5847 O 0 0 0 0 0 0 -5.2083 3.8514 -1.0438 O 0 0 0 0 0 0 -6.5654 4.1747 -1.2906 C 0 0 0 0 0 0 -6.6704 5.6571 -1.6593 C 0 0 0 0 0 0 7.7335 -5.9621 -6.4433 H 0 0 0 0 0 0 9.0682 -5.0088 -5.8035 H 0 0 0 0 0 0 8.3063 -6.2447 -4.8027 H 0 0 0 0 0 0 6.1633 -4.9238 -4.8176 H 0 0 0 0 0 0 6.9180 -3.6996 -5.8090 H 0 0 0 0 0 0 8.5691 -3.2305 -3.9731 H 0 0 0 0 0 0 7.8144 -4.4549 -2.9816 H 0 0 0 0 0 0 5.6643 -3.1614 -3.0197 H 0 0 0 0 0 0 6.4197 -1.9360 -4.0120 H 0 0 0 0 0 0 8.0656 -1.4579 -2.1789 H 0 0 0 0 0 0 7.3056 -2.6914 -1.1800 H 0 0 0 0 0 0 4.5542 0.4692 -0.8982 H 0 0 0 0 0 0 6.2164 1.9691 0.9939 H 0 0 0 0 0 0 5.0658 0.9104 1.7882 H 0 0 0 0 0 0 4.3681 3.0842 -0.2675 H 0 0 0 0 0 0 4.1249 3.2128 1.4693 H 0 0 0 0 0 0 0.9790 0.7532 0.3969 H 0 0 0 0 0 0 -0.4622 4.1218 -0.5245 H 0 0 0 0 0 0 -2.8356 4.4636 -0.9003 H 0 0 0 0 0 0 -3.6058 0.3079 0.0118 H 0 0 0 0 0 0 -1.2039 -0.0473 0.3994 H 0 0 0 0 0 0 -6.9520 3.5563 -2.1021 H 0 0 0 0 0 0 -7.1638 3.9640 -0.4029 H 0 0 0 0 0 0 -6.0888 5.8804 -2.5540 H 0 0 0 0 0 0 -7.7059 5.9355 -1.8551 H 0 0 0 0 0 0 -6.3010 6.2889 -0.8512 H 0 0 0 0 0 0 1 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 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 7 8 2 0 0 0 7 9 1 0 0 0 9 10 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 11 42 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 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 20 46 1 0 0 0 21 47 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 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 M END > ZINC03958704 > -38.8401 > 9.14549e-05 > 1 > ZINC03958704-1169 $$$$ ZINC03967898 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 2.2294 5.6189 0.6148 C 0 0 0 0 0 0 2.5697 4.1413 0.4140 C 0 0 0 0 0 0 1.3688 3.3900 0.5131 O 0 0 0 0 0 0 1.4313 2.0272 0.3255 C 0 0 0 0 0 0 2.6258 1.3053 0.1015 C 0 0 0 0 0 0 2.5882 -0.0879 -0.0863 C 0 0 0 0 0 0 1.3605 -0.7902 -0.0506 C 0 0 0 0 0 0 0.1617 -0.0770 0.1937 C 0 0 0 0 0 0 0.2127 1.3259 0.3660 C 0 0 0 0 0 0 -1.1803 -0.8239 0.2365 C 0 0 1 0 0 0 -0.9388 -1.8714 0.4159 H 0 0 0 0 0 0 -2.0866 -0.4074 1.4281 C 0 0 2 0 0 0 -2.2480 0.6685 1.3645 H 0 0 0 0 0 0 -1.4560 -0.7085 2.8068 C 0 0 0 0 0 0 -1.9602 0.2175 3.9285 C 0 0 0 0 0 0 -3.4504 0.0683 4.2802 C 0 0 0 0 0 0 -4.4067 0.4611 3.1419 C 0 0 0 0 0 0 -4.5017 -0.6091 2.0737 C 0 0 0 0 0 0 -3.4749 -1.0309 1.3072 C 0 0 0 0 0 0 -3.6022 -2.1617 0.2823 C 0 0 2 0 0 0 -3.1349 -1.7233 -1.1111 C 0 0 0 0 0 0 -1.9305 -0.7697 -1.1254 C 0 0 0 0 0 0 -2.4353 0.5897 -1.3831 C 0 0 0 0 0 0 -2.8357 1.6621 -1.5697 N 0 0 0 0 0 0 -1.0245 -1.1553 -2.2270 C 0 0 0 0 0 0 -0.3069 -1.4612 -3.0878 N 0 0 0 0 0 0 -3.6957 -2.1232 -2.1790 N 0 0 0 0 0 0 -4.9407 -2.7796 0.2511 C 0 0 0 0 0 0 -5.9899 -3.2662 0.2283 N 0 0 0 0 0 0 1.2724 -2.1512 -0.2453 O 0 0 0 0 0 0 2.3205 -2.7903 -0.9610 C 0 0 0 0 0 0 1.8450 -4.1904 -1.3512 C 0 0 0 0 0 0 1.5238 5.9619 -0.1422 H 0 0 0 0 0 0 1.7781 5.7856 1.5930 H 0 0 0 0 0 0 3.1231 6.2391 0.5465 H 0 0 0 0 0 0 3.2826 3.8221 1.1758 H 0 0 0 0 0 0 3.0282 4.0004 -0.5662 H 0 0 0 0 0 0 3.5855 1.7969 0.0650 H 0 0 0 0 0 0 3.5223 -0.6009 -0.2558 H 0 0 0 0 0 0 -0.6855 1.9029 0.5273 H 0 0 0 0 0 0 -1.6086 -1.7539 3.0790 H 0 0 0 0 0 0 -0.3743 -0.5789 2.7537 H 0 0 0 0 0 0 -1.3755 0.0169 4.8275 H 0 0 0 0 0 0 -1.7471 1.2561 3.6702 H 0 0 0 0 0 0 -3.6604 -0.9480 4.6170 H 0 0 0 0 0 0 -3.6582 0.7109 5.1372 H 0 0 0 0 0 0 -5.4082 0.6103 3.5480 H 0 0 0 0 0 0 -4.1174 1.4142 2.6965 H 0 0 0 0 0 0 -5.4808 -1.0601 1.9839 H 0 0 0 0 0 0 -4.4882 -2.7464 -2.0662 H 0 0 0 0 0 0 -2.9454 -2.9668 0.6123 H 0 0 0 0 0 0 2.5736 -2.2278 -1.8618 H 0 0 0 0 0 0 3.2141 -2.8630 -0.3398 H 0 0 0 0 0 0 0.9625 -4.1354 -1.9895 H 0 0 0 0 0 0 2.6197 -4.7253 -1.9005 H 0 0 0 0 0 0 1.5898 -4.7789 -0.4700 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 30 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 40 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 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 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 28 1 0 0 0 20 51 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 27 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 3 0 0 0 27 50 1 0 0 0 28 29 3 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 M END > ZINC03967898 > 10_S_8_22_12_11 > 12_S_19_10_14_13 > 20_R_28_21_19_51 > 42.9824 > 9.02817e-05 > 1 > 10_S_8_22_12_11 > 12_S_19_10_14_13 > 20_R_28_21_19_51 > 10_S_8_22_12_11 > 12_S_19_10_14_13 > 20_R_28_21_19_51 > ZINC03967898-1170 $$$$ ZINC03967898 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 3.0757 5.5653 -1.9200 C 0 0 0 0 0 0 3.2620 4.0633 -2.1403 C 0 0 0 0 0 0 2.1011 3.3947 -1.6666 O 0 0 0 0 0 0 2.0506 2.0226 -1.7606 C 0 0 0 0 0 0 3.0751 1.2187 -2.3093 C 0 0 0 0 0 0 2.9248 -0.1783 -2.3722 C 0 0 0 0 0 0 1.7523 -0.8034 -1.8831 C 0 0 0 0 0 0 0.7323 -0.0045 -1.3115 C 0 0 0 0 0 0 0.8885 1.4003 -1.2715 C 0 0 0 0 0 0 -0.5396 -0.6696 -0.7735 C 0 0 1 0 0 0 -0.2594 -1.6967 -0.5358 H 0 0 0 0 0 0 -1.0536 -0.0768 0.5715 C 0 0 2 0 0 0 -1.2172 0.9921 0.4315 H 0 0 0 0 0 0 -0.0414 -0.2476 1.7270 C 0 0 0 0 0 0 -0.1804 0.8170 2.8296 C 0 0 0 0 0 0 -1.4949 0.7666 3.6258 C 0 0 0 0 0 0 -2.7477 1.0700 2.7885 C 0 0 0 0 0 0 -3.1676 -0.1052 1.9300 C 0 0 0 0 0 0 -2.4221 -0.6495 0.9463 C 0 0 0 0 0 0 -2.8692 -1.8694 0.1377 C 0 0 2 0 0 0 -2.7751 -1.6041 -1.3504 C 0 0 0 0 0 0 -1.6487 -0.7268 -1.8593 C 0 0 0 0 0 0 -2.2179 0.6025 -2.1212 C 0 0 0 0 0 0 -2.6870 1.6375 -2.3198 N 0 0 0 0 0 0 -1.1768 -1.3042 -3.1270 C 0 0 0 0 0 0 -0.8474 -1.7810 -4.1258 N 0 0 0 0 0 0 -4.2068 -2.3680 0.4853 C 0 0 0 0 0 0 -5.2624 -2.7646 0.7148 N 0 0 0 0 0 0 1.5307 -2.1637 -1.9468 O 0 0 0 0 0 0 2.4676 -2.9697 -2.6505 C 0 0 0 0 0 0 1.9404 -4.4051 -2.6765 C 0 0 0 0 0 0 2.2027 5.9344 -2.4587 H 0 0 0 0 0 0 2.9371 5.7912 -0.8625 H 0 0 0 0 0 0 3.9449 6.1224 -2.2699 H 0 0 0 0 0 0 4.1467 3.7209 -1.6010 H 0 0 0 0 0 0 3.4100 3.8647 -3.2030 H 0 0 0 0 0 0 3.9862 1.6501 -2.6957 H 0 0 0 0 0 0 3.7327 -0.7463 -2.8082 H 0 0 0 0 0 0 0.1243 2.0454 -0.8648 H 0 0 0 0 0 0 -0.1076 -1.2478 2.1579 H 0 0 0 0 0 0 0.9769 -0.1664 1.3434 H 0 0 0 0 0 0 0.6466 0.6944 3.5313 H 0 0 0 0 0 0 -0.0482 1.8124 2.4019 H 0 0 0 0 0 0 -1.5974 -0.1951 4.1311 H 0 0 0 0 0 0 -1.4302 1.5090 4.4233 H 0 0 0 0 0 0 -3.5769 1.3032 3.4588 H 0 0 0 0 0 0 -2.6014 1.9594 2.1735 H 0 0 0 0 0 0 -4.1308 -0.5196 2.1981 H 0 0 0 0 0 0 -4.4420 -2.6747 -1.8234 H 0 0 0 0 0 0 -2.1797 -2.6781 0.3847 H 0 0 0 0 0 0 2.5926 -2.6099 -3.6734 H 0 0 0 0 0 0 3.4401 -2.9440 -2.1560 H 0 0 0 0 0 0 0.9790 -4.4598 -3.1870 H 0 0 0 0 0 0 2.6336 -5.0612 -3.2039 H 0 0 0 0 0 0 1.8155 -4.7968 -1.6670 H 0 0 0 0 0 0 -3.6489 -2.1277 -2.1667 N 0 3 0 0 0 0 -3.5944 -2.0064 -3.1797 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 29 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 19 1 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 15 42 1 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 44 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 19 2 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 20 27 1 0 0 0 20 50 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 56 2 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 3 0 0 0 25 26 3 0 0 0 27 28 3 0 0 0 29 30 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 49 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03967898 > 10_S_8_22_12_11 > 12_S_19_10_14_13 > 20_R_27_21_19_50 > 25.1135 > 6.72115e-05 > 1 > 10_S_8_22_12_11 > 12_S_19_10_14_13 > 20_R_27_21_19_50 > 10_S_8_22_12_11 > 12_S_19_10_14_13 > 20_R_27_21_19_50 > ZINC03967898-1171 $$$$ ZINC03968677 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.5778 7.4038 3.5271 C 0 0 0 0 0 0 -3.5939 7.5526 2.5149 O 0 0 0 0 0 0 -2.9242 6.4292 2.0769 C 0 0 0 0 0 0 -3.1364 5.1334 2.6080 C 0 0 0 0 0 0 -2.4157 4.0319 2.1130 C 0 0 0 0 0 0 -1.4727 4.1979 1.0806 C 0 0 0 0 0 0 -1.2597 5.4881 0.5523 C 0 0 0 0 0 0 -1.9793 6.6074 1.0403 C 0 0 0 0 0 0 -1.8132 7.8899 0.5589 O 0 0 0 0 0 0 -0.9287 8.0988 -0.5313 C 0 0 0 0 0 0 -0.7185 3.0568 0.5722 C 0 0 0 0 0 0 -1.1021 1.7986 0.1811 C 0 0 0 0 0 0 0.1390 1.1835 -0.1832 C 0 0 0 0 0 0 1.1808 1.9866 -0.0392 N 0 0 0 0 0 0 0.6464 3.1291 0.4235 N 0 0 0 0 0 0 1.2168 3.9318 0.6545 H 0 0 0 0 0 0 -2.4504 1.2821 0.1705 C 0 0 0 0 0 0 -2.8750 0.0213 -0.0799 C 0 0 0 0 0 0 -1.9858 -1.0529 -0.3834 C 0 0 0 0 0 0 -1.3173 -1.9637 -0.6389 N 0 0 0 0 0 0 -4.3083 -0.2819 -0.0375 C 0 0 0 0 0 0 -5.1813 0.5367 0.2531 O 0 0 0 0 0 0 -4.6256 -1.5545 -0.3397 N 0 0 0 0 0 0 -5.9805 -2.0953 -0.3698 C 0 0 0 0 0 0 -6.4131 -2.5491 1.0395 C 0 0 0 0 0 0 -7.8065 -3.1980 1.0187 C 0 0 0 0 0 0 -7.8650 -4.3667 0.0226 C 0 0 0 0 0 0 -7.4399 -3.9155 -1.3836 C 0 0 0 0 0 0 -6.0446 -3.2704 -1.3645 C 0 0 0 0 0 0 -4.1427 7.0281 4.4541 H 0 0 0 0 0 0 -5.0205 8.3763 3.7423 H 0 0 0 0 0 0 -5.3820 6.7397 3.2077 H 0 0 0 0 0 0 -3.8480 4.9565 3.3993 H 0 0 0 0 0 0 -2.5863 3.0519 2.5351 H 0 0 0 0 0 0 -0.5405 5.5959 -0.2442 H 0 0 0 0 0 0 -0.9414 9.1535 -0.8057 H 0 0 0 0 0 0 0.0975 7.8401 -0.2675 H 0 0 0 0 0 0 -1.2340 7.5270 -1.4088 H 0 0 0 0 0 0 0.3274 0.1871 -0.5547 H 0 0 0 0 0 0 -3.2258 2.0054 0.3825 H 0 0 0 0 0 0 -3.8853 -2.2022 -0.5706 H 0 0 0 0 0 0 -6.6693 -1.3209 -0.7164 H 0 0 0 0 0 0 -5.6900 -3.2600 1.4418 H 0 0 0 0 0 0 -6.4207 -1.6969 1.7211 H 0 0 0 0 0 0 -8.5525 -2.4489 0.7489 H 0 0 0 0 0 0 -8.0691 -3.5465 2.0183 H 0 0 0 0 0 0 -8.8742 -4.7797 -0.0079 H 0 0 0 0 0 0 -7.2135 -5.1730 0.3631 H 0 0 0 0 0 0 -8.1671 -3.2022 -1.7745 H 0 0 0 0 0 0 -7.4471 -4.7666 -2.0655 H 0 0 0 0 0 0 -5.7896 -2.9267 -2.3681 H 0 0 0 0 0 0 -5.3052 -4.0276 -1.0987 H 0 0 0 0 0 0 1 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 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 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 3 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 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 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03968677 > 31.5341 > 7.75332e-05 > 1 > ZINC03968677-1172 $$$$ ZINC03968677 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -4.7151 7.2651 3.4190 C 0 0 0 0 0 0 -3.6775 7.4740 2.4736 O 0 0 0 0 0 0 -2.9731 6.3791 2.0165 C 0 0 0 0 0 0 -3.2136 5.0537 2.4557 C 0 0 0 0 0 0 -2.4575 3.9827 1.9458 C 0 0 0 0 0 0 -1.4526 4.2108 0.9850 C 0 0 0 0 0 0 -1.2069 5.5309 0.5535 C 0 0 0 0 0 0 -1.9587 6.6198 1.0612 C 0 0 0 0 0 0 -1.7620 7.9292 0.6721 O 0 0 0 0 0 0 -0.7145 8.2117 -0.2429 C 0 0 0 0 0 0 -0.6671 3.0981 0.4373 C 0 0 0 0 0 0 -1.0994 1.7925 0.0248 C 0 0 0 0 0 0 0.0642 1.1762 -0.3600 C 0 0 0 0 0 0 1.0772 2.0876 -0.2010 N 0 0 0 0 0 0 0.6403 3.2631 0.2777 N 0 0 0 0 0 0 2.0544 1.9258 -0.4100 H 0 0 0 0 0 0 -2.4494 1.2778 0.0413 C 0 0 0 0 0 0 -2.8776 0.0068 -0.1452 C 0 0 0 0 0 0 -1.9866 -1.0799 -0.3905 C 0 0 0 0 0 0 -1.2950 -1.9847 -0.6046 N 0 0 0 0 0 0 -4.3112 -0.2923 -0.0901 C 0 0 0 0 0 0 -5.1834 0.5407 0.1564 O 0 0 0 0 0 0 -4.6296 -1.5785 -0.3272 N 0 0 0 0 0 0 -5.9860 -2.1170 -0.3307 C 0 0 0 0 0 0 -6.4211 -2.4960 1.0998 C 0 0 0 0 0 0 -7.8161 -3.1416 1.1112 C 0 0 0 0 0 0 -7.8767 -4.3603 0.1769 C 0 0 0 0 0 0 -7.4491 -3.9835 -1.2503 C 0 0 0 0 0 0 -6.0522 -3.3420 -1.2632 C 0 0 0 0 0 0 -4.3299 6.8374 4.3455 H 0 0 0 0 0 0 -5.1741 8.2226 3.6646 H 0 0 0 0 0 0 -5.4966 6.6187 3.0174 H 0 0 0 0 0 0 -3.9735 4.8305 3.1878 H 0 0 0 0 0 0 -2.6481 2.9816 2.3031 H 0 0 0 0 0 0 -0.4273 5.6796 -0.1774 H 0 0 0 0 0 0 -0.6753 9.2859 -0.4225 H 0 0 0 0 0 0 0.2552 7.9085 0.1543 H 0 0 0 0 0 0 -0.8823 7.7232 -1.2036 H 0 0 0 0 0 0 0.2701 0.1878 -0.7445 H 0 0 0 0 0 0 -3.2223 2.0150 0.2122 H 0 0 0 0 0 0 -3.8916 -2.2393 -0.5234 H 0 0 0 0 0 0 -6.6727 -1.3601 -0.7176 H 0 0 0 0 0 0 -5.7003 -3.1867 1.5396 H 0 0 0 0 0 0 -6.4275 -1.6095 1.7362 H 0 0 0 0 0 0 -8.5598 -2.4056 0.8021 H 0 0 0 0 0 0 -8.0807 -3.4370 2.1271 H 0 0 0 0 0 0 -8.8871 -4.7714 0.1667 H 0 0 0 0 0 0 -7.2279 -5.1496 0.5595 H 0 0 0 0 0 0 -8.1741 -3.2894 -1.6782 H 0 0 0 0 0 0 -7.4583 -4.8687 -1.8874 H 0 0 0 0 0 0 -5.7956 -3.0513 -2.2830 H 0 0 0 0 0 0 -5.3151 -4.0863 -0.9578 H 0 0 0 0 0 0 1 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 15 2 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 39 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 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 3 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 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 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03968677 > 31.3221 > 7.02536e-05 > 1 > ZINC03968677-1173 $$$$ ZINC03968678 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.2861 0.9939 -4.0736 C 0 0 0 0 0 0 -1.7681 2.0254 -3.2474 O 0 0 0 0 0 0 -0.6091 1.7840 -2.5397 C 0 0 0 0 0 0 0.1013 0.5597 -2.5934 C 0 0 0 0 0 0 1.2780 0.3837 -1.8435 C 0 0 0 0 0 0 1.7694 1.4209 -1.0279 C 0 0 0 0 0 0 1.0639 2.6407 -0.9750 C 0 0 0 0 0 0 -0.1247 2.8318 -1.7231 C 0 0 0 0 0 0 -0.8570 4.0011 -1.7063 O 0 0 0 0 0 0 -0.4304 5.0600 -0.8626 C 0 0 0 0 0 0 2.9933 1.2373 -0.2559 C 0 0 0 0 0 0 3.4220 0.2152 0.5517 C 0 0 0 0 0 0 4.7205 0.6559 0.9634 C 0 0 0 0 0 0 5.0424 1.8495 0.4870 N 0 0 0 0 0 0 3.9832 2.1916 -0.2656 N 0 0 0 0 0 0 3.9597 3.0528 -0.7948 H 0 0 0 0 0 0 2.6891 -0.9923 0.8590 C 0 0 0 0 0 0 3.0917 -2.2257 1.2497 C 0 0 0 0 0 0 2.0946 -3.2007 1.5532 C 0 0 0 0 0 0 1.2923 -3.9841 1.8417 N 0 0 0 0 0 0 4.4854 -2.6581 1.3618 C 0 0 0 0 0 0 5.4192 -2.2040 0.7042 O 0 0 0 0 0 0 4.6821 -3.6502 2.2492 N 0 0 0 0 0 0 5.9713 -4.2704 2.5373 C 0 0 0 0 0 0 6.2611 -5.4049 1.5333 C 0 0 0 0 0 0 7.5764 -6.1279 1.8654 C 0 0 0 0 0 0 7.5756 -6.6570 3.3083 C 0 0 0 0 0 0 7.2928 -5.5269 4.3106 C 0 0 0 0 0 0 5.9751 -4.8066 3.9819 C 0 0 0 0 0 0 -3.1986 1.3449 -4.5553 H 0 0 0 0 0 0 -1.5820 0.7222 -4.8612 H 0 0 0 0 0 0 -2.5412 0.1070 -3.4921 H 0 0 0 0 0 0 -0.2347 -0.2622 -3.2062 H 0 0 0 0 0 0 1.8135 -0.5530 -1.9025 H 0 0 0 0 0 0 1.4496 3.4205 -0.3374 H 0 0 0 0 0 0 -0.4171 4.7555 0.1848 H 0 0 0 0 0 0 0.5571 5.4244 -1.1482 H 0 0 0 0 0 0 -1.1270 5.8933 -0.9537 H 0 0 0 0 0 0 5.4291 0.1645 1.6143 H 0 0 0 0 0 0 1.6144 -0.8900 0.8048 H 0 0 0 0 0 0 3.8924 -4.0081 2.7656 H 0 0 0 0 0 0 6.7595 -3.5180 2.4537 H 0 0 0 0 0 0 5.4422 -6.1257 1.5364 H 0 0 0 0 0 0 6.3150 -5.0030 0.5202 H 0 0 0 0 0 0 8.4132 -5.4415 1.7273 H 0 0 0 0 0 0 7.7353 -6.9500 1.1666 H 0 0 0 0 0 0 8.5355 -7.1236 3.5339 H 0 0 0 0 0 0 6.8219 -7.4390 3.4126 H 0 0 0 0 0 0 8.1150 -4.8099 4.2949 H 0 0 0 0 0 0 7.2549 -5.9290 5.3237 H 0 0 0 0 0 0 5.8238 -3.9873 4.6863 H 0 0 0 0 0 0 5.1445 -5.4990 4.1271 H 0 0 0 0 0 0 1 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 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 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 3 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 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 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03968678 > 37.0966 > 6.5097e-05 > 1 > ZINC03968678-1174 $$$$ ZINC03968678 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.3137 0.8111 -3.9192 C 0 0 0 0 0 0 -1.8103 1.9022 -3.1643 O 0 0 0 0 0 0 -0.6382 1.7291 -2.4570 C 0 0 0 0 0 0 0.0888 0.5132 -2.4309 C 0 0 0 0 0 0 1.2768 0.4062 -1.6852 C 0 0 0 0 0 0 1.7600 1.5062 -0.9496 C 0 0 0 0 0 0 1.0417 2.7193 -0.9815 C 0 0 0 0 0 0 -0.1557 2.8417 -1.7297 C 0 0 0 0 0 0 -0.8996 4.0023 -1.7928 O 0 0 0 0 0 0 -0.4039 5.1584 -1.1352 C 0 0 0 0 0 0 2.9911 1.3967 -0.1581 C 0 0 0 0 0 0 3.4356 0.3181 0.6775 C 0 0 0 0 0 0 4.6555 0.7483 1.1299 C 0 0 0 0 0 0 4.8673 1.9973 0.6029 N 0 0 0 0 0 0 3.8516 2.4072 -0.1743 N 0 0 0 0 0 0 5.6888 2.5675 0.7560 H 0 0 0 0 0 0 2.7315 -0.9173 0.9415 C 0 0 0 0 0 0 3.1423 -2.1532 1.3193 C 0 0 0 0 0 0 2.1432 -3.1443 1.5598 C 0 0 0 0 0 0 1.3519 -3.9554 1.7973 N 0 0 0 0 0 0 4.5370 -2.5764 1.4818 C 0 0 0 0 0 0 5.5109 -2.0299 0.9672 O 0 0 0 0 0 0 4.6936 -3.6719 2.2480 N 0 0 0 0 0 0 5.9713 -4.3090 2.5503 C 0 0 0 0 0 0 6.3610 -5.2958 1.4307 C 0 0 0 0 0 0 7.6636 -6.0404 1.7652 C 0 0 0 0 0 0 7.5663 -6.7573 3.1210 C 0 0 0 0 0 0 7.1835 -5.7748 4.2391 C 0 0 0 0 0 0 5.8785 -5.0333 3.9072 C 0 0 0 0 0 0 -3.2346 1.1145 -4.4170 H 0 0 0 0 0 0 -1.6086 0.5016 -4.6917 H 0 0 0 0 0 0 -2.5502 -0.0406 -3.2802 H 0 0 0 0 0 0 -0.2426 -0.3542 -2.9795 H 0 0 0 0 0 0 1.8259 -0.5237 -1.6888 H 0 0 0 0 0 0 1.4371 3.5479 -0.4146 H 0 0 0 0 0 0 -0.3418 5.0075 -0.0568 H 0 0 0 0 0 0 0.5759 5.4467 -1.5185 H 0 0 0 0 0 0 -1.0845 5.9911 -1.3121 H 0 0 0 0 0 0 5.3813 0.2886 1.7849 H 0 0 0 0 0 0 1.6569 -0.8360 0.8539 H 0 0 0 0 0 0 3.8761 -4.1105 2.6470 H 0 0 0 0 0 0 6.7465 -3.5428 2.6283 H 0 0 0 0 0 0 5.5607 -6.0208 1.2757 H 0 0 0 0 0 0 6.4813 -4.7624 0.4864 H 0 0 0 0 0 0 8.4932 -5.3321 1.7837 H 0 0 0 0 0 0 7.8924 -6.7603 0.9784 H 0 0 0 0 0 0 8.5167 -7.2382 3.3567 H 0 0 0 0 0 0 6.8247 -7.5554 3.0623 H 0 0 0 0 0 0 7.9885 -5.0525 4.3828 H 0 0 0 0 0 0 7.0781 -6.3095 5.1838 H 0 0 0 0 0 0 5.6555 -4.3180 4.7002 H 0 0 0 0 0 0 5.0552 -5.7494 3.8944 H 0 0 0 0 0 0 1 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 15 2 0 0 0 12 17 1 0 0 0 12 13 2 0 0 0 13 39 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 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 3 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 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 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 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC03968678 > 36.3368 > 6.55429e-05 > 1 > ZINC03968678-1175 $$$$ ZINC03968679 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.3218 1.1371 -4.1234 C 0 0 0 0 0 0 -1.8422 2.1368 -3.2372 O 0 0 0 0 0 0 -0.6829 1.8913 -2.5314 C 0 0 0 0 0 0 0.0640 0.6930 -2.6436 C 0 0 0 0 0 0 1.2386 0.5110 -1.8919 C 0 0 0 0 0 0 1.6916 1.5162 -1.0163 C 0 0 0 0 0 0 0.9498 2.7103 -0.9052 C 0 0 0 0 0 0 -0.2373 2.9069 -1.6544 C 0 0 0 0 0 0 -1.0041 4.0518 -1.5821 O 0 0 0 0 0 0 -0.6167 5.0753 -0.6781 C 0 0 0 0 0 0 2.9135 1.3268 -0.2425 C 0 0 0 0 0 0 3.3651 0.2754 0.5132 C 0 0 0 0 0 0 4.6462 0.7307 0.9619 C 0 0 0 0 0 0 4.9368 1.9573 0.5540 N 0 0 0 0 0 0 3.8746 2.3087 -0.1902 N 0 0 0 0 0 0 3.8303 3.1964 -0.6723 H 0 0 0 0 0 0 2.6656 -0.9679 0.7471 C 0 0 0 0 0 0 3.1012 -2.2083 1.0752 C 0 0 0 0 0 0 2.1309 -3.2271 1.3152 C 0 0 0 0 0 0 1.3499 -4.0480 1.5528 N 0 0 0 0 0 0 4.5062 -2.6051 1.1787 C 0 0 0 0 0 0 5.4313 -2.0894 0.5551 O 0 0 0 0 0 0 4.7241 -3.6371 2.0146 N 0 0 0 0 0 0 6.0269 -4.2374 2.2910 C 0 0 0 0 0 0 6.3082 -5.3613 1.2692 C 0 0 0 0 0 0 7.7734 -5.8277 1.2722 C 0 0 0 0 0 0 8.1146 -6.9417 2.2775 C 0 0 0 0 0 0 7.4741 -6.8269 3.6717 C 0 0 0 0 0 0 7.3365 -5.3956 4.2158 C 0 0 0 0 0 0 6.0393 -4.7062 3.7586 C 0 0 0 0 0 0 -2.5557 0.2128 -3.5934 H 0 0 0 0 0 0 -3.2401 1.4869 -4.5950 H 0 0 0 0 0 0 -1.6030 0.9292 -4.9170 H 0 0 0 0 0 0 -0.2419 -0.1038 -3.3034 H 0 0 0 0 0 0 1.8023 -0.4052 -1.9957 H 0 0 0 0 0 0 1.3063 3.4653 -0.2224 H 0 0 0 0 0 0 -0.6037 4.7150 0.3514 H 0 0 0 0 0 0 0.3621 5.4833 -0.9332 H 0 0 0 0 0 0 -1.3369 5.8916 -0.7315 H 0 0 0 0 0 0 5.3632 0.2255 1.5927 H 0 0 0 0 0 0 1.5889 -0.8943 0.6871 H 0 0 0 0 0 0 3.9386 -4.0452 2.4994 H 0 0 0 0 0 0 6.7948 -3.4676 2.1829 H 0 0 0 0 0 0 5.6317 -6.2053 1.4089 H 0 0 0 0 0 0 6.0984 -4.9741 0.2706 H 0 0 0 0 0 0 8.4271 -4.9699 1.4364 H 0 0 0 0 0 0 8.0295 -6.1891 0.2754 H 0 0 0 0 0 0 9.1996 -6.9764 2.3856 H 0 0 0 0 0 0 7.8362 -7.9071 1.8525 H 0 0 0 0 0 0 8.0755 -7.4156 4.3661 H 0 0 0 0 0 0 6.4959 -7.3097 3.6653 H 0 0 0 0 0 0 8.2128 -4.7936 3.9715 H 0 0 0 0 0 0 7.3123 -5.4528 5.3049 H 0 0 0 0 0 0 5.8808 -3.8346 4.3957 H 0 0 0 0 0 0 5.1938 -5.3684 3.9506 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 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 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 30 1 0 0 0 24 25 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 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03968679 > 42.6293 > 9.94539e-05 > 1 > ZINC03968679-1176 $$$$ ZINC03968796 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 2.3868 11.3788 -6.6813 C 0 0 0 0 0 0 3.7600 10.7042 -6.5710 C 0 0 0 0 0 0 3.6420 9.3039 -6.2152 N 0 0 0 0 0 0 3.9019 8.1916 -6.9855 C 0 0 0 0 0 0 3.6508 7.0841 -6.2230 C 0 0 0 0 0 0 3.2359 7.6430 -4.9758 C 0 0 0 0 0 0 3.2351 8.9652 -4.9769 N 0 0 0 0 0 0 3.7978 5.7197 -6.6611 C 0 0 0 0 0 0 3.5649 4.5793 -5.9750 C 0 0 0 0 0 0 3.7631 3.2603 -6.5628 C 0 0 0 0 0 0 4.1502 3.0281 -7.7054 O 0 0 0 0 0 0 3.4730 2.2799 -5.7090 N 0 0 0 0 0 0 3.0454 2.5889 -4.4468 C 0 0 0 0 0 0 2.7671 1.6326 -3.6267 N 0 0 0 0 0 0 2.3593 2.1050 -2.4243 N 0 0 0 0 0 0 2.0145 1.2336 -1.3965 C 0 0 0 0 0 0 1.9911 -0.1007 -1.3645 C 0 0 0 0 0 0 1.4679 -0.4923 0.0057 C 0 0 2 0 0 0 1.7066 -1.5137 0.3037 H 0 0 0 0 0 0 -0.0368 -0.1176 -0.0038 C 0 0 0 0 0 0 0.0029 1.4400 -0.0430 C 0 0 0 0 0 0 1.5251 1.7401 -0.0476 C 0 0 1 0 0 0 2.0734 0.6275 0.8924 C 0 0 0 0 0 0 1.5597 0.6599 2.3576 C 0 0 0 0 0 0 3.6239 0.5689 0.9819 C 0 0 0 0 0 0 1.9170 3.1864 0.2984 C 0 0 0 0 0 0 3.0006 4.3915 -4.3111 S 0 0 0 0 0 0 1.7679 10.8912 -7.4346 H 0 0 0 0 0 0 1.8525 11.3342 -5.7315 H 0 0 0 0 0 0 2.4883 12.4284 -6.9566 H 0 0 0 0 0 0 4.3679 11.2026 -5.8145 H 0 0 0 0 0 0 4.2988 10.7843 -7.5156 H 0 0 0 0 0 0 4.2400 8.2804 -8.0075 H 0 0 0 0 0 0 2.9355 7.1452 -4.0668 H 0 0 0 0 0 0 4.1424 5.5859 -7.6784 H 0 0 0 0 0 0 3.5683 1.3195 -5.9922 H 0 0 0 0 0 0 2.3085 3.1102 -2.2899 H 0 0 0 0 0 0 2.2443 -0.7880 -2.1575 H 0 0 0 0 0 0 -0.5525 -0.4861 0.8832 H 0 0 0 0 0 0 -0.5521 -0.5338 -0.8708 H 0 0 0 0 0 0 -0.4874 1.8343 -0.9345 H 0 0 0 0 0 0 -0.4998 1.8764 0.8200 H 0 0 0 0 0 0 1.8744 -0.2360 2.8932 H 0 0 0 0 0 0 1.9720 1.5154 2.8926 H 0 0 0 0 0 0 0.4795 0.7218 2.4666 H 0 0 0 0 0 0 4.1294 0.5734 0.0164 H 0 0 0 0 0 0 4.0149 1.4195 1.5404 H 0 0 0 0 0 0 3.9467 -0.3340 1.5004 H 0 0 0 0 0 0 1.6001 3.4454 1.3084 H 0 0 0 0 0 0 2.9965 3.3275 0.2434 H 0 0 0 0 0 0 1.4489 3.8964 -0.3828 H 0 0 0 0 0 0 1 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 9 2 0 0 0 8 35 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 1 0 0 0 12 36 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 16 22 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 23 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 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 M END > ZINC03968796 > 18_S_23_17_20_19 > 22_S_16_23_21_26 > 34.4343 > 8.46983e-05 > 1 > 18_S_23_17_20_19 > 22_S_16_23_21_26 > 18_S_23_17_20_19 > 22_S_16_23_21_26 > ZINC03968796-1177 $$$$ ZINC03968825 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 1.3669 8.4619 0.0507 C 0 0 0 0 0 0 2.7051 7.8095 -0.2562 C 0 0 0 0 0 0 3.8260 8.6248 -0.5155 C 0 0 0 0 0 0 5.0769 8.0467 -0.8036 C 0 0 0 0 0 0 5.2270 6.6426 -0.8451 C 0 0 0 0 0 0 4.1022 5.8307 -0.5807 C 0 0 0 0 0 0 2.8443 6.4013 -0.2724 C 0 0 0 0 0 0 1.6930 5.5999 -0.0421 N 0 0 0 0 0 0 1.6393 4.3775 0.5266 C 0 0 0 0 0 0 2.6285 3.8485 1.0306 O 0 0 0 0 0 0 0.3026 3.7827 0.5105 C 0 0 0 0 0 0 0.0498 2.4516 0.5021 C 0 0 0 0 0 0 0.9614 1.2906 0.4050 C 0 0 0 0 0 0 2.1334 1.3008 -0.3825 C 0 0 0 0 0 0 2.9986 0.1833 -0.4219 C 0 0 0 0 0 0 2.6494 -0.9789 0.3026 C 0 0 0 0 0 0 1.4784 -1.0157 1.0910 C 0 0 0 0 0 0 0.6443 0.1283 1.1370 C 0 0 0 0 0 0 1.2144 -2.1866 1.7723 O 0 0 0 0 0 0 0.1043 -2.2207 2.6556 C 0 0 0 0 0 0 3.4661 -2.0801 0.2770 O 0 0 0 0 0 0 3.3331 -2.8533 -0.9035 C 0 0 0 0 0 0 4.1718 0.1692 -1.1468 O 0 0 0 0 0 0 4.7843 1.4208 -1.4286 C 0 0 0 0 0 0 -0.7954 4.6909 0.5314 C 0 0 0 0 0 0 -1.6533 5.4668 0.5001 N 0 0 0 0 0 0 6.5312 6.0315 -1.1704 N 0 3 0 0 0 0 7.5006 6.7726 -1.2986 O 0 0 0 0 0 0 6.5827 4.8132 -1.3113 O 0 5 0 0 0 0 0.9826 8.1166 1.0113 H 0 0 0 0 0 0 1.4556 9.5475 0.1021 H 0 0 0 0 0 0 0.6362 8.2236 -0.7227 H 0 0 0 0 0 0 3.7349 9.7016 -0.4962 H 0 0 0 0 0 0 5.9253 8.6865 -1.0020 H 0 0 0 0 0 0 4.2198 4.7577 -0.6235 H 0 0 0 0 0 0 0.8184 6.0317 -0.3002 H 0 0 0 0 0 0 -0.9949 2.1757 0.5324 H 0 0 0 0 0 0 2.3687 2.1779 -0.9620 H 0 0 0 0 0 0 -0.2530 0.1319 1.7356 H 0 0 0 0 0 0 -0.8358 -2.0879 2.1190 H 0 0 0 0 0 0 0.0678 -3.1925 3.1476 H 0 0 0 0 0 0 0.1897 -1.4608 3.4336 H 0 0 0 0 0 0 3.9580 -3.7428 -0.8273 H 0 0 0 0 0 0 2.3016 -3.1793 -1.0446 H 0 0 0 0 0 0 3.6482 -2.2990 -1.7880 H 0 0 0 0 0 0 4.8418 2.0530 -0.5406 H 0 0 0 0 0 0 5.8028 1.2530 -1.7782 H 0 0 0 0 0 0 4.2517 1.9555 -2.2155 H 0 0 0 0 0 0 1 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 27 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 2 0 0 0 11 25 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 23 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 39 1 0 0 0 19 20 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 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC03968825 > 37.4143 > 6.67803e-05 > 1 > ZINC03968825-1178 $$$$ ZINC03968984 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.4568 1.6997 1.2498 C 0 0 0 0 0 0 -4.1653 2.2465 1.4734 O 0 0 0 0 0 0 -3.3215 2.3808 0.3932 C 0 0 0 0 0 0 -2.0660 2.9722 0.6344 C 0 0 0 0 0 0 -1.1328 3.1364 -0.4068 C 0 0 0 0 0 0 -1.4424 2.6983 -1.7110 C 0 0 0 0 0 0 -2.6995 2.1132 -1.9631 C 0 0 0 0 0 0 -3.6345 1.9564 -0.9218 C 0 0 0 0 0 0 -0.4257 2.8497 -2.8390 C 0 0 0 0 0 0 0.9154 2.2971 -2.5251 N 0 0 0 0 0 0 1.0113 0.9651 -2.2357 C 0 0 0 0 0 0 0.0648 0.2104 -2.4761 O 0 0 0 0 0 0 2.2795 0.4877 -1.6464 C 0 0 0 0 0 0 2.4607 -0.7323 -1.0749 C 0 0 0 0 0 0 1.4846 -1.7889 -0.7457 C 0 0 0 0 0 0 0.2508 -1.4990 -0.1227 C 0 0 0 0 0 0 -0.6625 -2.5329 0.1883 C 0 0 0 0 0 0 -0.3106 -3.8635 -0.1068 C 0 0 0 0 0 0 0.9216 -4.1836 -0.7165 C 0 0 0 0 0 0 1.8142 -3.1297 -1.0323 C 0 0 0 0 0 0 1.1821 -5.5153 -0.9686 O 0 0 0 0 0 0 2.4046 -5.8581 -1.6016 C 0 0 0 0 0 0 -1.2052 -4.8396 0.2151 O 0 0 0 0 0 0 -1.8941 -2.3307 0.7784 O 0 0 0 0 0 0 -2.3741 -0.9957 0.8585 C 0 0 0 0 0 0 3.4173 1.4113 -1.7118 C 0 0 0 0 0 0 4.5690 1.1236 -1.3889 O 0 0 0 0 0 0 3.1575 2.6568 -2.1178 N 0 0 0 0 0 0 1.9703 3.1550 -2.4789 C 0 0 0 0 0 0 1.8938 4.3505 -2.7510 O 0 0 0 0 0 0 -6.0072 1.6810 2.1903 H 0 0 0 0 0 0 -6.0291 2.3045 0.5450 H 0 0 0 0 0 0 -5.3980 0.6744 0.8823 H 0 0 0 0 0 0 -1.8207 3.3067 1.6318 H 0 0 0 0 0 0 -0.1817 3.6031 -0.1974 H 0 0 0 0 0 0 -2.9497 1.7686 -2.9562 H 0 0 0 0 0 0 -4.5815 1.4964 -1.1582 H 0 0 0 0 0 0 -0.4151 3.9054 -3.1143 H 0 0 0 0 0 0 -0.7996 2.3427 -3.7306 H 0 0 0 0 0 0 3.4494 -0.9558 -0.6972 H 0 0 0 0 0 0 0.0145 -0.4725 0.1090 H 0 0 0 0 0 0 2.7652 -3.3322 -1.4996 H 0 0 0 0 0 0 3.2630 -5.5673 -0.9947 H 0 0 0 0 0 0 2.4476 -6.9389 -1.7356 H 0 0 0 0 0 0 2.4848 -5.4004 -2.5884 H 0 0 0 0 0 0 -1.9622 -4.4253 0.6031 H 0 0 0 0 0 0 -3.4001 -0.9994 1.2258 H 0 0 0 0 0 0 -1.7803 -0.3968 1.5500 H 0 0 0 0 0 0 -2.3765 -0.5163 -0.1214 H 0 0 0 0 0 0 3.9330 3.3003 -2.1232 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 29 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 26 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 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 M END > ZINC03968984 > -26.0881 > 5.39926e-05 > 1 > ZINC03968984-1179 $$$$ ZINC03969486 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 1.7211 12.0904 -2.6034 C 0 0 0 0 0 0 0.6421 12.1712 -1.5173 C 0 0 0 0 0 0 0.5841 10.9727 -0.7568 O 0 0 0 0 0 0 1.5716 10.8414 0.1897 C 0 0 0 0 0 0 1.4938 11.6057 1.3655 C 0 0 0 0 0 0 2.4833 11.4924 2.3592 C 0 0 0 0 0 0 3.5464 10.5863 2.1635 C 0 0 0 0 0 0 3.6467 9.7837 1.0051 C 0 0 0 0 0 0 2.6389 9.9314 -0.0031 C 0 0 0 0 0 0 4.8394 8.8762 1.0055 C 0 0 0 0 0 0 4.9643 7.6798 0.5373 N 0 0 0 0 0 0 3.9498 7.2033 -0.2006 N 0 0 0 0 0 0 3.8119 5.9692 -0.6900 C 0 0 0 0 0 0 4.5346 5.0161 -0.3766 O 0 0 0 0 0 0 2.6557 5.8107 -1.6814 C 0 0 0 0 0 0 2.4831 4.4405 -2.0392 O 0 0 0 0 0 0 1.4760 4.1241 -2.9260 C 0 0 0 0 0 0 0.5985 5.0786 -3.4996 C 0 0 0 0 0 0 -0.4111 4.6788 -4.3986 C 0 0 0 0 0 0 -0.5502 3.3185 -4.7363 C 0 0 0 0 0 0 0.3159 2.3632 -4.1732 C 0 0 0 0 0 0 1.3243 2.7629 -3.2718 C 0 0 0 0 0 0 2.2556 1.7305 -2.6670 C 0 0 0 0 0 0 -1.3359 5.7165 -5.0001 C 0 0 0 0 0 0 2.4063 12.3066 3.5863 N 0 3 0 0 0 0 3.2879 12.1752 4.4312 O 0 0 0 0 0 0 1.4675 13.0884 3.7125 O 0 5 0 0 0 0 1.7215 12.9774 -3.2346 H 0 0 0 0 0 0 2.7122 11.9858 -2.1608 H 0 0 0 0 0 0 1.5615 11.2157 -3.2344 H 0 0 0 0 0 0 -0.3313 12.3118 -1.9864 H 0 0 0 0 0 0 0.8066 13.0406 -0.8795 H 0 0 0 0 0 0 0.6637 12.2820 1.4973 H 0 0 0 0 0 0 4.2969 10.4958 2.9347 H 0 0 0 0 0 0 5.7120 9.2615 1.5319 H 0 0 0 0 0 0 3.3232 7.9650 -0.5556 H 0 0 0 0 0 0 2.8782 6.4136 -2.5632 H 0 0 0 0 0 0 1.7486 6.2021 -1.2177 H 0 0 0 0 0 0 0.6841 6.1290 -3.2610 H 0 0 0 0 0 0 -1.3186 3.0028 -5.4265 H 0 0 0 0 0 0 0.2034 1.3222 -4.4360 H 0 0 0 0 0 0 3.2890 1.9659 -2.9230 H 0 0 0 0 0 0 2.1678 1.7413 -1.5802 H 0 0 0 0 0 0 2.0324 0.7249 -3.0217 H 0 0 0 0 0 0 -0.8623 6.1847 -5.8632 H 0 0 0 0 0 0 -2.2765 5.2687 -5.3207 H 0 0 0 0 0 0 -1.5640 6.4953 -4.2713 H 0 0 0 0 0 0 2.6586 9.2546 -1.1928 O 0 5 0 0 0 0 1 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 25 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 48 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 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 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 24 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 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 3 25 1 27 -1 48 -1 M END > ZINC03969486 > -2.27718 > 9.01192e-05 > 1 > ZINC03969486-1180 $$$$ ZINC03969487 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 0.6319 -4.4455 -0.1748 C 0 0 0 0 0 0 1.5792 -3.2578 -0.3616 C 0 0 0 0 0 0 0.8214 -2.1538 -0.8351 O 0 0 0 0 0 0 1.2520 -0.8862 -0.5001 C 0 0 0 0 0 0 0.2294 0.0328 -0.2100 C 0 0 0 0 0 0 0.5156 1.3639 0.1514 C 0 0 0 0 0 0 1.8607 1.7794 0.2115 C 0 0 0 0 0 0 2.9131 0.8895 -0.0957 C 0 0 0 0 0 0 2.6094 -0.4526 -0.4623 C 0 0 0 0 0 0 4.3116 1.3667 -0.0390 C 0 0 0 0 0 0 4.6443 2.5651 0.2988 N 0 0 0 0 0 0 5.9724 2.8190 0.2905 N 0 0 0 0 0 0 6.5510 3.9855 0.6075 C 0 0 0 0 0 0 5.9337 4.9931 0.9555 O 0 0 0 0 0 0 8.0789 4.0266 0.5192 C 0 0 0 0 0 0 8.5709 2.7541 0.1017 O 0 0 0 0 0 0 9.9296 2.5838 -0.0448 C 0 0 0 0 0 0 10.8858 3.6004 0.2025 C 0 0 0 0 0 0 12.2623 3.3485 0.0289 C 0 0 0 0 0 0 12.6936 2.0749 -0.3906 C 0 0 0 0 0 0 11.7514 1.0601 -0.6382 C 0 0 0 0 0 0 10.3747 1.3114 -0.4670 C 0 0 0 0 0 0 9.3651 0.2105 -0.7368 C 0 0 0 0 0 0 13.2723 4.4444 0.2997 C 0 0 0 0 0 0 -0.5766 2.3046 0.4629 N 0 3 0 0 0 0 -1.7344 1.8967 0.4086 O 0 0 0 0 0 0 -0.2891 3.4591 0.7670 O 0 5 0 0 0 0 0.1480 -4.7035 -1.1164 H 0 0 0 0 0 0 1.1761 -5.3203 0.1792 H 0 0 0 0 0 0 -0.1438 -4.2088 0.5528 H 0 0 0 0 0 0 2.3496 -3.5164 -1.0885 H 0 0 0 0 0 0 2.0704 -3.0273 0.5856 H 0 0 0 0 0 0 -0.7939 -0.3050 -0.2604 H 0 0 0 0 0 0 2.0859 2.7985 0.4886 H 0 0 0 0 0 0 5.0875 0.6453 -0.3016 H 0 0 0 0 0 0 6.5658 2.0476 0.0168 H 0 0 0 0 0 0 8.3637 4.8024 -0.1926 H 0 0 0 0 0 0 8.4753 4.2897 1.5007 H 0 0 0 0 0 0 10.5832 4.5836 0.5278 H 0 0 0 0 0 0 13.7456 1.8689 -0.5241 H 0 0 0 0 0 0 12.0895 0.0861 -0.9602 H 0 0 0 0 0 0 8.6709 0.5170 -1.5200 H 0 0 0 0 0 0 9.8481 -0.7131 -1.0552 H 0 0 0 0 0 0 8.7872 -0.0021 0.1631 H 0 0 0 0 0 0 13.4862 4.5019 1.3671 H 0 0 0 0 0 0 14.2071 4.2568 -0.2291 H 0 0 0 0 0 0 12.8892 5.4112 -0.0278 H 0 0 0 0 0 0 3.6281 -1.3068 -0.8038 O 0 5 0 0 0 0 1 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 25 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 48 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 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 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 24 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 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 3 25 1 27 -1 48 -1 M END > ZINC03969487 > 0.354693 > 9.10502e-05 > 1 > ZINC03969487-1181 $$$$ ZINC03969634 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 1.5416 4.4579 0.9490 C 0 0 0 0 0 0 0.6261 3.4242 0.2810 C 0 0 0 0 0 0 -0.6906 3.9787 -0.0429 N 0 0 0 0 0 0 -0.7664 4.4846 -1.4159 C 0 0 0 0 0 0 -1.2573 3.4138 -2.3986 C 0 0 0 0 0 0 -1.7438 3.9752 0.8241 C 0 0 0 0 0 0 -1.5672 3.6393 2.1879 C 0 0 0 0 0 0 -2.6532 3.6350 3.0828 C 0 0 0 0 0 0 -3.9487 3.9703 2.6420 C 0 0 0 0 0 0 -4.1442 4.3207 1.2857 C 0 0 0 0 0 0 -3.0513 4.3136 0.3942 C 0 0 0 0 0 0 -5.3756 4.7004 0.8244 O 0 0 0 0 0 0 -5.0632 3.9656 3.6106 C 0 0 0 0 0 0 -5.2228 4.8373 4.5477 N 0 0 0 0 0 0 -4.3473 5.8697 4.6211 N 0 0 0 0 0 0 -4.6458 7.0784 5.1195 C 0 0 0 0 0 0 -5.6020 7.2956 5.8618 O 0 0 0 0 0 0 -3.7419 8.2352 4.6794 C 0 0 0 0 0 0 -3.2620 8.0699 3.3082 N 0 0 0 0 0 0 -3.9829 8.0214 2.1211 C 0 0 0 0 0 0 -3.0492 7.8001 1.1454 C 0 0 0 0 0 0 -1.7850 7.7564 1.7958 C 0 0 0 0 0 0 -1.9317 7.9059 3.1044 N 0 0 0 0 0 0 -0.4097 7.5547 1.2291 C 0 0 0 0 0 0 -3.2985 7.6110 -0.2915 N 0 3 0 0 0 0 -2.3804 7.8341 -1.0715 O 0 0 0 0 0 0 -4.4038 7.2023 -0.6363 O 0 5 0 0 0 0 -5.4731 8.1686 2.0648 C 0 0 0 0 0 0 2.5108 4.0179 1.1843 H 0 0 0 0 0 0 1.7189 5.3097 0.2923 H 0 0 0 0 0 0 1.1170 4.8358 1.8786 H 0 0 0 0 0 0 0.5204 2.5421 0.9136 H 0 0 0 0 0 0 1.1063 3.0572 -0.6278 H 0 0 0 0 0 0 -1.4058 5.3661 -1.4640 H 0 0 0 0 0 0 0.2164 4.8379 -1.7327 H 0 0 0 0 0 0 -1.3086 3.8152 -3.4108 H 0 0 0 0 0 0 -0.5833 2.5573 -2.4178 H 0 0 0 0 0 0 -2.2498 3.0472 -2.1381 H 0 0 0 0 0 0 -0.5965 3.3813 2.5813 H 0 0 0 0 0 0 -2.4872 3.3712 4.1177 H 0 0 0 0 0 0 -3.2375 4.5736 -0.6354 H 0 0 0 0 0 0 -5.3613 5.1106 -0.0305 H 0 0 0 0 0 0 -5.8091 3.1775 3.5056 H 0 0 0 0 0 0 -3.5369 5.7980 4.0208 H 0 0 0 0 0 0 -4.2886 9.1756 4.7491 H 0 0 0 0 0 0 -2.8951 8.3043 5.3634 H 0 0 0 0 0 0 -0.0614 8.4554 0.7243 H 0 0 0 0 0 0 0.3132 7.3075 2.0067 H 0 0 0 0 0 0 -0.4002 6.7439 0.5025 H 0 0 0 0 0 0 -5.8427 8.8205 2.8562 H 0 0 0 0 0 0 -5.7927 8.5986 1.1160 H 0 0 0 0 0 0 -5.9592 7.1984 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 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 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 40 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 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 18 46 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03969634 > 17.6928 > 7.86326e-05 > 1 > ZINC03969634-1182 $$$$ ZINC03969635 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.8004 1.7209 2.6115 C 0 0 0 0 0 0 -0.0351 0.9427 1.5870 C 0 0 0 0 0 0 -0.2474 1.7089 0.3575 N 0 0 0 0 0 0 0.7501 1.4115 -0.6728 C 0 0 0 0 0 0 0.2720 0.3179 -1.6366 C 0 0 0 0 0 0 -1.2656 2.6016 0.1835 C 0 0 0 0 0 0 -2.1092 2.9671 1.2589 C 0 0 0 0 0 0 -3.1589 3.8878 1.0820 C 0 0 0 0 0 0 -3.4075 4.4779 -0.1746 C 0 0 0 0 0 0 -2.5688 4.1203 -1.2651 C 0 0 0 0 0 0 -1.5197 3.1981 -1.0763 C 0 0 0 0 0 0 -2.7349 4.6404 -2.5200 O 0 0 0 0 0 0 -4.5322 5.4342 -0.2630 C 0 0 0 0 0 0 -4.8614 6.0317 -1.3523 N 0 0 0 0 0 0 -5.9080 6.8869 -1.3031 N 0 0 0 0 0 0 -6.3401 7.6090 -2.3474 C 0 0 0 0 0 0 -5.8320 7.5580 -3.4668 O 0 0 0 0 0 0 -7.5291 8.5336 -2.0865 C 0 0 0 0 0 0 -7.2866 9.4058 -0.9453 N 0 0 0 0 0 0 -6.6565 10.6412 -0.9064 C 0 0 0 0 0 0 -6.7074 11.0257 0.4074 C 0 0 0 0 0 0 -7.3566 9.9718 1.1121 C 0 0 0 0 0 0 -7.6904 8.9921 0.2830 N 0 0 0 0 0 0 -7.6901 9.8398 2.5715 C 0 0 0 0 0 0 -6.1961 12.2808 0.9854 N 0 3 0 0 0 0 -6.1936 12.3941 2.2059 O 0 0 0 0 0 0 -5.8013 13.1530 0.2199 O 0 5 0 0 0 0 -6.0859 11.3015 -2.1259 C 0 0 0 0 0 0 0.9462 1.1329 3.5176 H 0 0 0 0 0 0 1.7858 1.9620 2.2123 H 0 0 0 0 0 0 0.3218 2.6573 2.8970 H 0 0 0 0 0 0 -0.9911 0.6441 2.0180 H 0 0 0 0 0 0 0.4690 0.0033 1.3536 H 0 0 0 0 0 0 1.0115 2.3173 -1.2210 H 0 0 0 0 0 0 1.6825 1.0929 -0.2038 H 0 0 0 0 0 0 0.0730 -0.6141 -1.1076 H 0 0 0 0 0 0 -0.6429 0.6069 -2.1538 H 0 0 0 0 0 0 1.0287 0.1135 -2.3941 H 0 0 0 0 0 0 -1.9666 2.5567 2.2459 H 0 0 0 0 0 0 -3.7748 4.1373 1.9333 H 0 0 0 0 0 0 -0.9179 2.9565 -1.9376 H 0 0 0 0 0 0 -3.4668 5.2497 -2.5574 H 0 0 0 0 0 0 -5.0968 5.6287 0.6506 H 0 0 0 0 0 0 -6.3642 7.0145 -0.4077 H 0 0 0 0 0 0 -7.7352 9.1390 -2.9693 H 0 0 0 0 0 0 -8.4204 7.9327 -1.9022 H 0 0 0 0 0 0 -8.2982 10.6788 2.9097 H 0 0 0 0 0 0 -8.2473 8.9254 2.7775 H 0 0 0 0 0 0 -6.7849 9.8206 3.1783 H 0 0 0 0 0 0 -5.8622 10.5832 -2.9144 H 0 0 0 0 0 0 -6.7814 12.0389 -2.5262 H 0 0 0 0 0 0 -5.1519 11.8128 -1.8932 H 0 0 0 0 0 0 1 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 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 40 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 15 16 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 18 46 1 0 0 0 19 23 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 28 1 0 0 0 21 22 1 0 0 0 21 25 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M CHG 2 25 1 27 -1 M END > ZINC03969635 > 16.2255 > 7.74105e-05 > 1 > ZINC03969635-1183 $$$$ ZINC03970211 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.3798 8.2951 -10.5846 C 0 0 0 0 0 0 4.2759 7.8985 -9.4066 C 0 0 0 0 0 0 3.4961 7.7967 -8.1104 C 0 0 0 0 0 0 2.9084 6.5738 -7.7303 C 0 0 0 0 0 0 2.1802 6.4823 -6.5280 C 0 0 0 0 0 0 2.0260 7.6093 -5.6875 C 0 0 0 0 0 0 2.6175 8.8314 -6.0798 C 0 0 0 0 0 0 3.3463 8.9263 -7.2817 C 0 0 0 0 0 0 1.2692 7.5238 -4.4279 C 0 0 0 0 0 0 1.0577 8.5478 -3.4537 C 0 0 0 0 0 0 0.3075 7.9313 -2.4965 C 0 0 0 0 0 0 0.0794 6.6360 -2.8939 N 0 0 0 0 0 0 -0.4947 5.9489 -2.4266 H 0 0 0 0 0 0 0.6751 6.3801 -4.0750 N 0 0 0 0 0 0 -0.1579 8.5656 -1.2435 C 0 0 0 0 0 0 -0.1796 9.7899 -1.1260 O 0 0 0 0 0 0 -0.4686 7.7194 -0.2502 N 0 0 0 0 0 0 -0.8452 8.0938 0.9999 N 0 0 0 0 0 0 -0.9293 7.2109 1.9383 C 0 0 0 0 0 0 -0.5191 5.7907 1.8464 C 0 0 0 0 0 0 0.7169 5.4404 1.2585 C 0 0 0 0 0 0 1.1138 4.0894 1.1367 C 0 0 0 0 0 0 0.2780 3.0745 1.6490 C 0 0 0 0 0 0 -0.9454 3.4261 2.2709 C 0 0 0 0 0 0 -1.3551 4.7790 2.3766 C 0 0 0 0 0 0 -2.5442 5.1667 2.9644 O 0 0 0 0 0 0 -3.3898 4.1730 3.5267 C 0 0 0 0 0 0 0.7193 1.7753 1.5048 O 0 0 0 0 0 0 -0.0726 0.7200 2.0286 C 0 0 0 0 0 0 2.2924 3.6938 0.5397 O 0 0 0 0 0 0 3.0774 4.6679 -0.1338 C 0 0 0 0 0 0 2.5869 7.5624 -10.7381 H 0 0 0 0 0 0 2.9094 9.2634 -10.4112 H 0 0 0 0 0 0 3.9553 8.3633 -11.5077 H 0 0 0 0 0 0 5.0789 8.6270 -9.2873 H 0 0 0 0 0 0 4.7595 6.9425 -9.6116 H 0 0 0 0 0 0 3.0104 5.7012 -8.3589 H 0 0 0 0 0 0 1.7356 5.5374 -6.2510 H 0 0 0 0 0 0 2.5139 9.7096 -5.4611 H 0 0 0 0 0 0 3.7871 9.8709 -7.5656 H 0 0 0 0 0 0 1.4020 9.5709 -3.4444 H 0 0 0 0 0 0 -0.3566 6.7293 -0.3883 H 0 0 0 0 0 0 -1.3517 7.5330 2.8911 H 0 0 0 0 0 0 1.3637 6.2323 0.9130 H 0 0 0 0 0 0 -1.5769 2.6479 2.6638 H 0 0 0 0 0 0 -3.7402 3.4711 2.7689 H 0 0 0 0 0 0 -2.8875 3.6256 4.3255 H 0 0 0 0 0 0 -4.2676 4.6526 3.9599 H 0 0 0 0 0 0 0.4272 -0.2301 1.8398 H 0 0 0 0 0 0 -1.0505 0.6780 1.5473 H 0 0 0 0 0 0 -0.2013 0.8149 3.1076 H 0 0 0 0 0 0 3.4834 5.4030 0.5621 H 0 0 0 0 0 0 3.9204 4.1757 -0.6188 H 0 0 0 0 0 0 2.5057 5.1794 -0.9099 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 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 41 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 12 14 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 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 30 1 0 0 0 23 24 2 0 0 0 23 28 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 46 1 0 0 0 27 47 1 0 0 0 27 48 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 30 31 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC03970211 > 39.8593 > 7.8187e-05 > 1 > ZINC03970211-1184 $$$$ ZINC03970242 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.3136 9.0792 -11.0896 C 0 0 0 0 0 0 4.6176 9.2982 -9.7452 C 0 0 0 0 0 0 4.0726 8.0588 -9.3175 O 0 0 0 0 0 0 3.3908 8.0227 -8.1205 C 0 0 0 0 0 0 2.8558 6.7810 -7.7284 C 0 0 0 0 0 0 2.1438 6.6502 -6.5204 C 0 0 0 0 0 0 1.9501 7.7641 -5.6727 C 0 0 0 0 0 0 2.4869 9.0098 -6.0657 C 0 0 0 0 0 0 3.1991 9.1421 -7.2744 C 0 0 0 0 0 0 1.2108 7.6409 -4.4058 C 0 0 0 0 0 0 0.9827 8.6452 -3.4152 C 0 0 0 0 0 0 0.2595 7.9954 -2.4591 C 0 0 0 0 0 0 0.0626 6.6998 -2.8723 N 0 0 0 0 0 0 -0.4865 5.9903 -2.4085 H 0 0 0 0 0 0 0.6522 6.4769 -4.0631 N 0 0 0 0 0 0 -0.2106 8.6008 -1.1934 C 0 0 0 0 0 0 -0.2542 9.8226 -1.0573 O 0 0 0 0 0 0 -0.5020 7.7342 -0.2119 N 0 0 0 0 0 0 -0.8851 8.0838 1.0436 N 0 0 0 0 0 0 -0.9582 7.1853 1.9680 C 0 0 0 0 0 0 -0.5282 5.7727 1.8541 C 0 0 0 0 0 0 0.7155 5.4498 1.2671 C 0 0 0 0 0 0 1.1322 4.1068 1.1252 C 0 0 0 0 0 0 0.3075 3.0718 1.6149 C 0 0 0 0 0 0 -0.9241 3.3956 2.2356 C 0 0 0 0 0 0 -1.3530 4.7407 2.3623 C 0 0 0 0 0 0 -2.5505 5.1019 2.9500 O 0 0 0 0 0 0 -3.3850 4.0872 3.4909 C 0 0 0 0 0 0 0.7677 1.7814 1.4511 O 0 0 0 0 0 0 -0.0128 0.7063 1.9511 C 0 0 0 0 0 0 2.3196 3.7374 0.5289 O 0 0 0 0 0 0 3.1026 4.7355 -0.1108 C 0 0 0 0 0 0 5.7496 10.0069 -11.4600 H 0 0 0 0 0 0 6.1136 8.3442 -10.9986 H 0 0 0 0 0 0 4.6089 8.7162 -11.8380 H 0 0 0 0 0 0 3.8281 10.0429 -9.8579 H 0 0 0 0 0 0 5.3385 9.6695 -9.0152 H 0 0 0 0 0 0 2.9934 5.9183 -8.3634 H 0 0 0 0 0 0 1.7443 5.6848 -6.2456 H 0 0 0 0 0 0 2.3540 9.8797 -5.4407 H 0 0 0 0 0 0 3.5880 10.1158 -7.5288 H 0 0 0 0 0 0 1.2990 9.6772 -3.3946 H 0 0 0 0 0 0 -0.3748 6.7482 -0.3648 H 0 0 0 0 0 0 -1.3863 7.4863 2.9251 H 0 0 0 0 0 0 1.3524 6.2567 0.9383 H 0 0 0 0 0 0 -1.5469 2.6021 2.6115 H 0 0 0 0 0 0 -3.7219 3.3936 2.7194 H 0 0 0 0 0 0 -2.8792 3.5332 4.2829 H 0 0 0 0 0 0 -4.2716 4.5472 3.9274 H 0 0 0 0 0 0 0.5010 -0.2334 1.7487 H 0 0 0 0 0 0 -0.9872 0.6596 1.4631 H 0 0 0 0 0 0 -0.1492 0.7802 3.0308 H 0 0 0 0 0 0 3.9580 4.2642 -0.5947 H 0 0 0 0 0 0 2.5358 5.2580 -0.8831 H 0 0 0 0 0 0 3.4901 5.4590 0.6075 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 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 15 2 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 16 1 0 0 0 13 14 1 0 0 0 13 15 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 20 2 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 22 45 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 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 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03970242 > 40.6708 > 5.46967e-05 > 1 > ZINC03970242-1185 $$$$ ZINC03970242 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 4.8690 9.1440 -11.4097 C 0 0 0 0 0 0 4.3130 9.3680 -10.0024 C 0 0 0 0 0 0 3.8865 8.1156 -9.4860 O 0 0 0 0 0 0 3.3431 8.0809 -8.2208 C 0 0 0 0 0 0 2.9230 6.8255 -7.7422 C 0 0 0 0 0 0 2.3562 6.6932 -6.4598 C 0 0 0 0 0 0 2.1964 7.8200 -5.6226 C 0 0 0 0 0 0 2.6150 9.0787 -6.1044 C 0 0 0 0 0 0 3.1829 9.2135 -7.3865 C 0 0 0 0 0 0 1.6135 7.7048 -4.2865 C 0 0 0 0 0 0 1.0955 8.6506 -3.4461 C 0 0 0 0 0 0 0.6932 7.9166 -2.2918 C 0 0 0 0 0 0 0.9546 6.6141 -2.4022 N 0 0 0 0 0 0 1.8295 5.6111 -3.9893 H 0 0 0 0 0 0 1.5140 6.5000 -3.6243 N 0 0 0 0 0 0 0.0635 8.6062 -1.1137 C 0 0 0 0 0 0 -0.0739 9.8296 -1.0627 O 0 0 0 0 0 0 -0.3096 7.7488 -0.1577 N 0 0 0 0 0 0 -0.8353 8.0792 1.0507 N 0 0 0 0 0 0 -1.0286 7.1633 1.9401 C 0 0 0 0 0 0 -0.6114 5.7436 1.8572 C 0 0 0 0 0 0 0.6757 5.3978 1.3880 C 0 0 0 0 0 0 1.0862 4.0481 1.2959 C 0 0 0 0 0 0 0.2048 3.0279 1.7118 C 0 0 0 0 0 0 -1.0755 3.3735 2.2102 C 0 0 0 0 0 0 -1.4948 4.7254 2.2900 C 0 0 0 0 0 0 -2.7349 5.1056 2.7681 O 0 0 0 0 0 0 -3.6541 4.1011 3.1727 C 0 0 0 0 0 0 0.6614 1.7299 1.6047 O 0 0 0 0 0 0 -0.1905 0.6690 2.0090 C 0 0 0 0 0 0 2.3226 3.6591 0.8235 O 0 0 0 0 0 0 3.1590 4.6405 0.2276 C 0 0 0 0 0 0 5.2104 10.0813 -11.8489 H 0 0 0 0 0 0 5.7134 8.4549 -11.3899 H 0 0 0 0 0 0 4.1079 8.7226 -12.0666 H 0 0 0 0 0 0 3.4765 10.0673 -10.0456 H 0 0 0 0 0 0 5.0880 9.7986 -9.3663 H 0 0 0 0 0 0 3.0358 5.9548 -8.3716 H 0 0 0 0 0 0 2.0359 5.7153 -6.1350 H 0 0 0 0 0 0 2.5055 9.9557 -5.4835 H 0 0 0 0 0 0 3.4876 10.1985 -7.7047 H 0 0 0 0 0 0 1.0007 9.7138 -3.6118 H 0 0 0 0 0 0 -0.1450 6.7693 -0.3486 H 0 0 0 0 0 0 -1.5626 7.4560 2.8449 H 0 0 0 0 0 0 1.3508 6.1922 1.1102 H 0 0 0 0 0 0 -1.7414 2.5918 2.5323 H 0 0 0 0 0 0 -3.9047 3.4328 2.3477 H 0 0 0 0 0 0 -3.2660 3.5179 4.0089 H 0 0 0 0 0 0 -4.5787 4.5739 3.5039 H 0 0 0 0 0 0 0.3225 -0.2803 1.8552 H 0 0 0 0 0 0 -1.1075 0.6464 1.4188 H 0 0 0 0 0 0 -0.4405 0.7396 3.0683 H 0 0 0 0 0 0 4.0479 4.1564 -0.1766 H 0 0 0 0 0 0 2.6578 5.1485 -0.5974 H 0 0 0 0 0 0 3.4913 5.3780 0.9591 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 10 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 41 1 0 0 0 10 11 2 0 0 0 10 15 1 0 0 0 11 42 1 0 0 0 11 12 1 0 0 0 12 16 1 0 0 0 12 13 2 0 0 0 13 15 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 43 1 0 0 0 19 20 2 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 22 45 1 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 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 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 M END > ZINC03970242 > 47.7298 > 6.25354e-05 > 1 > ZINC03970242-1186 $$$$ ZINC03970368 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.5500 3.6269 15.1696 C 0 0 0 0 0 0 -0.3969 3.4073 13.6622 C 0 0 0 0 0 0 -1.6819 3.3242 13.0703 O 0 0 0 0 0 0 -1.7777 3.1241 11.7489 C 0 0 0 0 0 0 -0.8277 3.0179 10.9732 O 0 0 0 0 0 0 -3.2297 3.0585 11.2769 C 0 0 0 0 0 0 -3.4511 2.5431 9.9347 N 0 0 0 0 0 0 -3.5284 3.3055 8.7696 C 0 0 0 0 0 0 -3.7383 2.4627 7.7089 C 0 0 0 0 0 0 -3.7962 1.1185 8.2112 C 0 0 0 0 0 0 -3.5980 1.1969 9.6222 C 0 0 0 0 0 0 -3.5876 0.0445 10.4326 C 0 0 0 0 0 0 -3.7876 -1.2202 9.8506 C 0 0 0 0 0 0 -4.0050 -1.3231 8.4644 C 0 0 0 0 0 0 -4.0129 -0.1673 7.6576 C 0 0 0 0 0 0 -3.8638 2.9038 6.3102 C 0 0 0 0 0 0 -3.2650 2.3651 5.2254 C 0 0 0 0 0 0 -2.3444 1.2765 5.3152 C 0 0 0 0 0 0 -1.6004 0.3884 5.3140 N 0 0 0 0 0 0 -3.5448 2.9195 3.9001 C 0 0 0 0 0 0 -4.3354 3.8388 3.6831 O 0 0 0 0 0 0 -2.8670 2.3487 2.8932 N 0 0 0 0 0 0 -2.9743 2.7414 1.4971 C 0 0 0 0 0 0 -2.4939 1.5793 0.6228 C 0 0 1 0 0 0 -3.1574 0.7191 0.7358 H 0 0 0 0 0 0 -2.3253 1.9160 -0.8569 C 0 0 0 0 0 0 -1.2141 0.9793 -1.3154 C 0 0 0 0 0 0 -0.6696 0.3695 -0.0204 C 0 0 0 0 0 0 -1.1846 1.1984 1.0109 O 0 0 0 0 0 0 -3.3769 4.7952 8.7786 C 0 0 0 0 0 0 0.4252 3.6945 15.6517 H 0 0 0 0 0 0 -1.0914 4.5498 15.3783 H 0 0 0 0 0 0 -1.0954 2.8039 15.6319 H 0 0 0 0 0 0 0.1599 2.4888 13.4701 H 0 0 0 0 0 0 0.1642 4.2302 13.2165 H 0 0 0 0 0 0 -3.6589 4.0572 11.3443 H 0 0 0 0 0 0 -3.7910 2.4386 11.9756 H 0 0 0 0 0 0 -3.4240 0.1285 11.4954 H 0 0 0 0 0 0 -3.7768 -2.1100 10.4647 H 0 0 0 0 0 0 -4.1609 -2.2943 8.0151 H 0 0 0 0 0 0 -4.1845 -0.2712 6.5980 H 0 0 0 0 0 0 -4.5340 3.7403 6.1658 H 0 0 0 0 0 0 -2.1927 1.6141 3.0714 H 0 0 0 0 0 0 -2.3607 3.6287 1.3357 H 0 0 0 0 0 0 -4.0021 3.0046 1.2394 H 0 0 0 0 0 0 -2.0009 2.9504 -0.9775 H 0 0 0 0 0 0 -3.2505 1.7872 -1.4195 H 0 0 0 0 0 0 -0.4389 1.5361 -1.8431 H 0 0 0 0 0 0 -1.5831 0.2026 -1.9861 H 0 0 0 0 0 0 -1.0445 -0.6464 0.1145 H 0 0 0 0 0 0 0.4201 0.3351 0.0040 H 0 0 0 0 0 0 -4.2277 5.2693 9.2678 H 0 0 0 0 0 0 -2.4699 5.0904 9.3068 H 0 0 0 0 0 0 -3.3079 5.1976 7.7681 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 36 1 0 0 0 6 37 1 0 0 0 7 11 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 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 38 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 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 3 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 25 1 0 0 0 24 29 1 0 0 0 24 26 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 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 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03970368 > 24_R_29_23_26_25 > 16.0962 > 5.37311e-05 > 1 > 24_R_29_23_26_25 > 24_R_29_23_26_25 > ZINC03970368-1187 $$$$ ZINC03970370 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -0.9042 5.5044 2.3722 C 0 0 0 0 0 0 -1.2663 4.0250 2.5273 C 0 0 0 0 0 0 -0.7055 3.2926 1.4514 O 0 0 0 0 0 0 -0.8975 1.9677 1.3959 C 0 0 0 0 0 0 -1.5441 1.3065 2.2086 O 0 0 0 0 0 0 -0.2265 1.3367 0.1764 C 0 0 0 0 0 0 -0.1870 -0.1170 0.1383 N 0 0 0 0 0 0 -1.1300 -0.9440 -0.4717 C 0 0 0 0 0 0 -0.7438 -2.2479 -0.2985 C 0 0 0 0 0 0 0.4682 -2.2565 0.4712 C 0 0 0 0 0 0 0.7977 -0.8940 0.7372 C 0 0 0 0 0 0 1.9404 -0.5419 1.4821 C 0 0 0 0 0 0 2.7826 -1.5492 1.9866 C 0 0 0 0 0 0 2.4740 -2.9009 1.7475 C 0 0 0 0 0 0 1.3283 -3.2482 1.0033 C 0 0 0 0 0 0 -1.4748 -3.4129 -0.8223 C 0 0 0 0 0 0 -0.9519 -4.4705 -1.4802 C 0 0 0 0 0 0 0.4344 -4.5562 -1.8131 C 0 0 0 0 0 0 1.5460 -4.6811 -2.1151 N 0 0 0 0 0 0 -1.8287 -5.5647 -1.8988 C 0 0 0 0 0 0 -3.0509 -5.5744 -1.7475 O 0 0 0 0 0 0 -1.2033 -6.5992 -2.4798 N 0 0 0 0 0 0 -1.8659 -7.8026 -2.9560 C 0 0 0 0 0 0 -0.9456 -8.5039 -3.9597 C 0 0 2 0 0 0 -0.8045 -7.8805 -4.8455 H 0 0 0 0 0 0 -1.3950 -9.9030 -4.3742 C 0 0 0 0 0 0 -0.0891 -10.6241 -4.6859 C 0 0 0 0 0 0 1.0019 -9.6680 -4.1954 C 0 0 0 0 0 0 0.3191 -8.7411 -3.3643 O 0 0 0 0 0 0 -2.3303 -0.3976 -1.1810 C 0 0 0 0 0 0 -1.3235 6.0929 3.1882 H 0 0 0 0 0 0 0.1767 5.6459 2.3786 H 0 0 0 0 0 0 -1.2915 5.9067 1.4360 H 0 0 0 0 0 0 -2.3503 3.9010 2.5350 H 0 0 0 0 0 0 -0.8856 3.6414 3.4752 H 0 0 0 0 0 0 0.7976 1.7050 0.1199 H 0 0 0 0 0 0 -0.7291 1.6987 -0.7192 H 0 0 0 0 0 0 2.1676 0.4953 1.6718 H 0 0 0 0 0 0 3.6613 -1.2876 2.5599 H 0 0 0 0 0 0 3.1182 -3.6769 2.1375 H 0 0 0 0 0 0 1.1064 -4.2911 0.8409 H 0 0 0 0 0 0 -2.5375 -3.4029 -0.6214 H 0 0 0 0 0 0 -0.1956 -6.6074 -2.5813 H 0 0 0 0 0 0 -2.0735 -8.4487 -2.1020 H 0 0 0 0 0 0 -2.8225 -7.5652 -3.4254 H 0 0 0 0 0 0 -1.8969 -10.4034 -3.5450 H 0 0 0 0 0 0 -2.0833 -9.8837 -5.2197 H 0 0 0 0 0 0 -0.0431 -11.5761 -4.1558 H 0 0 0 0 0 0 0.0226 -10.8289 -5.7512 H 0 0 0 0 0 0 1.7973 -10.1789 -3.6519 H 0 0 0 0 0 0 1.4522 -9.1343 -5.0341 H 0 0 0 0 0 0 -2.0346 0.1838 -2.0542 H 0 0 0 0 0 0 -2.9918 -1.1927 -1.5239 H 0 0 0 0 0 0 -2.9099 0.2477 -0.5203 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 36 1 0 0 0 6 37 1 0 0 0 7 11 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 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 38 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 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 3 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 25 1 0 0 0 24 29 1 0 0 0 24 26 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 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 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03970370 > 24_S_29_23_26_25 > 15.9632 > 9.76035e-05 > 1 > 24_S_29_23_26_25 > 24_S_29_23_26_25 > ZINC03970370-1188 $$$$ ZINC03970371 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.0848 12.6583 8.3445 C 0 0 0 0 0 0 4.2630 12.1813 6.9008 C 0 0 0 0 0 0 4.1283 10.7711 6.8558 O 0 0 0 0 0 0 4.2448 10.1436 5.6779 C 0 0 0 0 0 0 4.4736 10.6894 4.5984 O 0 0 0 0 0 0 4.0744 8.6308 5.8091 C 0 0 0 0 0 0 3.9629 7.8819 4.5676 N 0 0 0 0 0 0 5.0168 7.2795 3.8800 C 0 0 0 0 0 0 4.5104 6.6546 2.7708 C 0 0 0 0 0 0 3.0964 6.8954 2.7285 C 0 0 0 0 0 0 2.7747 7.6793 3.8749 C 0 0 0 0 0 0 1.4543 8.0953 4.1366 C 0 0 0 0 0 0 0.4203 7.7310 3.2547 C 0 0 0 0 0 0 0.7132 6.9565 2.1166 C 0 0 0 0 0 0 2.0371 6.5485 1.8557 C 0 0 0 0 0 0 5.3028 5.8909 1.7884 C 0 0 0 0 0 0 5.1298 4.6325 1.3122 C 0 0 0 0 0 0 5.9936 4.1654 0.2766 C 0 0 0 0 0 0 6.7497 3.8616 -0.5480 N 0 0 0 0 0 0 4.1291 3.6628 1.7555 C 0 0 0 0 0 0 3.6967 2.7403 1.0691 O 0 0 0 0 0 0 3.7103 3.8393 3.0136 N 0 0 0 0 0 0 2.6594 3.0833 3.6693 C 0 0 0 0 0 0 2.7595 3.3136 5.1826 C 0 0 2 0 0 0 3.6739 2.8587 5.5665 H 0 0 0 0 0 0 1.5506 2.7992 5.9735 C 0 0 0 0 0 0 1.2667 3.9313 6.9400 C 0 0 0 0 0 0 1.6651 5.1452 6.1137 C 0 0 0 0 0 0 2.8411 4.7154 5.4446 O 0 0 0 0 0 0 6.4314 7.3491 4.3640 C 0 0 0 0 0 0 3.1004 12.3890 8.7277 H 0 0 0 0 0 0 4.8348 12.2145 8.9995 H 0 0 0 0 0 0 4.1837 13.7419 8.4089 H 0 0 0 0 0 0 5.2459 12.4720 6.5265 H 0 0 0 0 0 0 3.5158 12.6460 6.2556 H 0 0 0 0 0 0 3.1817 8.4359 6.4030 H 0 0 0 0 0 0 4.9121 8.2373 6.3830 H 0 0 0 0 0 0 1.2367 8.6955 5.0059 H 0 0 0 0 0 0 -0.5953 8.0489 3.4461 H 0 0 0 0 0 0 -0.0795 6.6794 1.4351 H 0 0 0 0 0 0 2.2479 5.9600 0.9755 H 0 0 0 0 0 0 6.1195 6.4533 1.3580 H 0 0 0 0 0 0 4.0603 4.6353 3.5323 H 0 0 0 0 0 0 2.7370 2.0195 3.4370 H 0 0 0 0 0 0 1.6995 3.4335 3.2868 H 0 0 0 0 0 0 1.7484 1.8522 6.4764 H 0 0 0 0 0 0 0.6912 2.6558 5.3170 H 0 0 0 0 0 0 0.2288 3.9637 7.2725 H 0 0 0 0 0 0 1.9086 3.8507 7.8182 H 0 0 0 0 0 0 0.8965 5.3826 5.3763 H 0 0 0 0 0 0 1.8480 6.0336 6.7186 H 0 0 0 0 0 0 6.7379 8.3841 4.5181 H 0 0 0 0 0 0 6.5456 6.8147 5.3071 H 0 0 0 0 0 0 7.1229 6.9065 3.6475 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 36 1 0 0 0 6 37 1 0 0 0 7 11 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 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 38 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 41 1 0 0 0 16 17 2 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 20 1 0 0 0 18 19 3 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 25 1 0 0 0 24 29 1 0 0 0 24 26 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 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 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03970371 > 24_S_29_23_26_25 > 14.3803 > 6.70256e-05 > 1 > 24_S_29_23_26_25 > 24_S_29_23_26_25 > ZINC03970371-1189 $$$$ ZINC03970897 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.5052 -1.2614 -2.9571 C 0 0 0 0 0 0 4.5526 -2.3103 -2.3705 C 0 0 0 0 0 0 3.2582 -2.2906 -3.0335 N 0 0 0 0 0 0 2.8434 -3.0379 -4.0862 C 0 0 0 0 0 0 1.5962 -2.8248 -4.5004 N 0 0 0 0 0 0 1.1588 -1.8385 -3.6393 C 0 0 0 0 0 0 2.1749 -1.4810 -2.7078 C 0 0 0 0 0 0 1.9618 -0.4910 -1.7307 C 0 0 0 0 0 0 0.7115 0.1587 -1.6716 C 0 0 0 0 0 0 -0.3229 -0.1901 -2.5787 C 0 0 0 0 0 0 -0.0825 -1.1786 -3.5605 C 0 0 0 0 0 0 -1.6609 0.4952 -2.5454 C 0 0 0 0 0 0 -2.3370 0.6118 -3.5659 O 0 0 0 0 0 0 -2.0626 0.8877 -1.3300 N 0 0 0 0 0 0 -3.2473 1.4924 -1.0556 N 0 0 0 0 0 0 -3.4558 1.9128 0.1432 C 0 0 0 0 0 0 -2.4421 1.8990 1.2099 C 0 0 0 0 0 0 -1.1847 2.5745 1.2528 C 0 0 0 0 0 0 -0.5163 2.3075 2.3602 N 0 0 0 0 0 0 -1.3276 1.5069 3.0805 N 0 0 0 0 0 0 -2.5054 1.2375 2.4080 C 0 0 0 0 0 0 -3.5665 0.3554 2.9868 C 0 0 0 0 0 0 -0.8920 1.0176 4.3791 C 0 0 0 0 0 0 0.3272 1.7682 4.9352 C 0 0 0 0 0 0 0.7125 1.2822 6.2645 C 0 0 0 0 0 0 1.0121 0.8959 7.3120 N 0 0 0 0 0 0 -0.5645 3.5053 0.2489 C 0 0 0 0 0 0 3.7349 -4.0404 -4.7422 C 0 0 0 0 0 0 5.0964 -0.2555 -2.8546 H 0 0 0 0 0 0 6.4680 -1.2812 -2.4461 H 0 0 0 0 0 0 5.6887 -1.4393 -4.0171 H 0 0 0 0 0 0 4.4000 -2.1254 -1.3065 H 0 0 0 0 0 0 4.9867 -3.3074 -2.4472 H 0 0 0 0 0 0 2.7540 -0.2293 -1.0463 H 0 0 0 0 0 0 0.5637 0.9340 -0.9331 H 0 0 0 0 0 0 -0.8581 -1.4319 -4.2688 H 0 0 0 0 0 0 -1.4647 0.7120 -0.5378 H 0 0 0 0 0 0 -4.4442 2.3004 0.3921 H 0 0 0 0 0 0 -4.0503 0.8389 3.8356 H 0 0 0 0 0 0 -4.3367 0.1226 2.2514 H 0 0 0 0 0 0 -3.1442 -0.5894 3.3294 H 0 0 0 0 0 0 -1.7244 1.1077 5.0777 H 0 0 0 0 0 0 -0.6651 -0.0449 4.2856 H 0 0 0 0 0 0 1.1893 1.6511 4.2786 H 0 0 0 0 0 0 0.1194 2.8350 5.0167 H 0 0 0 0 0 0 0.4626 3.2176 0.0252 H 0 0 0 0 0 0 -0.5443 4.5261 0.6303 H 0 0 0 0 0 0 -1.1167 3.5186 -0.6906 H 0 0 0 0 0 0 4.6755 -3.5759 -5.0370 H 0 0 0 0 0 0 3.9404 -4.8640 -4.0590 H 0 0 0 0 0 0 3.2567 -4.4443 -5.6351 H 0 0 0 0 0 0 1 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 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 34 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 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 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 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 1 0 0 0 20 23 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 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 3 0 0 0 27 46 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 28 51 1 0 0 0 M END > ZINC03970897 > -7.46155 > 7.64547e-05 > 1 > ZINC03970897-1190 $$$$ ZINC03971009 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.8516 0.5119 7.3155 C 0 0 0 0 0 0 -7.0111 0.8407 6.0732 C 0 0 1 0 0 0 -7.4864 1.6779 5.5592 H 0 0 0 0 0 0 -5.5853 1.2986 6.4554 C 0 0 0 0 0 0 -4.7359 1.7004 5.2317 C 0 0 0 0 0 0 -4.8869 0.7357 4.0871 C 0 0 0 0 0 0 -5.9116 -0.1762 4.0438 C 0 0 0 0 0 0 -5.8666 -1.1506 2.5964 S 0 0 0 0 0 0 -4.4400 -0.3231 2.0350 C 0 0 0 0 0 0 -4.0508 0.6458 2.9297 C 0 0 0 0 0 0 -2.8444 1.4465 2.5669 C 0 0 0 0 0 0 -2.3809 2.3489 3.2605 O 0 0 0 0 0 0 -2.2901 1.0975 1.3944 N 0 0 0 0 0 0 -1.4705 1.5960 1.0902 H 0 0 0 0 0 0 -2.7968 0.0745 0.5754 C 0 0 0 0 0 0 -3.8444 -0.6557 0.8336 N 0 0 0 0 0 0 -1.9799 -0.1147 -0.6926 C 0 0 0 0 0 0 -0.8352 0.7339 -0.7512 O 0 0 0 0 0 0 -0.0240 0.6527 -1.8132 C 0 0 0 0 0 0 -0.2167 -0.1135 -2.7548 O 0 0 0 0 0 0 1.0818 1.6241 -1.6995 C 0 0 0 0 0 0 2.1452 1.7516 -2.5251 C 0 0 0 0 0 0 2.5649 0.9451 -3.6859 C 0 0 0 0 0 0 3.0145 1.6151 -4.8428 C 0 0 0 0 0 0 3.4327 0.8877 -5.9724 C 0 0 0 0 0 0 3.3997 -0.5168 -5.9492 C 0 0 0 0 0 0 2.9554 -1.2111 -4.8085 C 0 0 0 0 0 0 2.5495 -0.4683 -3.6725 C 0 0 0 0 0 0 2.9546 -2.5890 -4.8842 O 0 0 0 0 0 0 2.3443 -3.3076 -3.8219 C 0 0 0 0 0 0 3.7965 -1.2352 -7.0340 O 0 0 0 0 0 0 -6.9684 -0.3452 5.0849 C 0 0 0 0 0 0 -7.4177 -0.3117 7.8835 H 0 0 0 0 0 0 -7.9240 1.3726 7.9810 H 0 0 0 0 0 0 -8.8667 0.2260 7.0378 H 0 0 0 0 0 0 -5.6189 2.1259 7.1651 H 0 0 0 0 0 0 -5.0856 0.4763 6.9695 H 0 0 0 0 0 0 -3.6909 1.7840 5.5320 H 0 0 0 0 0 0 -5.0336 2.6958 4.9007 H 0 0 0 0 0 0 -2.6213 0.0753 -1.5545 H 0 0 0 0 0 0 -1.6632 -1.1572 -0.7513 H 0 0 0 0 0 0 1.0135 2.3187 -0.8754 H 0 0 0 0 0 0 2.8289 2.5538 -2.2880 H 0 0 0 0 0 0 3.0376 2.6947 -4.8725 H 0 0 0 0 0 0 3.7745 1.4042 -6.8572 H 0 0 0 0 0 0 2.2230 -0.9697 -2.7759 H 0 0 0 0 0 0 2.8978 -3.1852 -2.8902 H 0 0 0 0 0 0 1.3093 -2.9962 -3.6708 H 0 0 0 0 0 0 2.3368 -4.3705 -4.0629 H 0 0 0 0 0 0 3.6916 -2.1549 -6.8306 H 0 0 0 0 0 0 -7.9425 -0.4736 4.6117 H 0 0 0 0 0 0 -6.7679 -1.2695 5.6280 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 32 1 0 0 0 2 4 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 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 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 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 2 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 31 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 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03971009 > 2_S_32_4_1_3 > -21.3727 > 6.5985e-05 > 1 > 2_S_32_4_1_3 > 2_S_32_4_1_3 > ZINC03971009-1191 $$$$ ZINC03971009 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.8625 1.9996 6.7455 C 0 0 0 0 0 0 -6.5576 1.5997 6.0419 C 0 0 1 0 0 0 -5.7619 2.2433 6.4214 H 0 0 0 0 0 0 -6.1562 0.1448 6.3716 C 0 0 0 0 0 0 -4.8124 -0.2665 5.7353 C 0 0 0 0 0 0 -4.6826 0.1984 4.3096 C 0 0 0 0 0 0 -5.5261 1.1511 3.7842 C 0 0 0 0 0 0 -5.1503 1.5335 2.1203 S 0 0 0 0 0 0 -3.8463 0.3890 2.1481 C 0 0 0 0 0 0 -3.7061 -0.2354 3.3539 C 0 0 0 0 0 0 -2.5841 -1.2407 3.4923 C 0 0 0 0 0 0 -2.4083 -1.8186 4.5634 O 0 0 0 0 0 0 -1.7659 -1.4811 2.3726 N 0 0 0 0 0 0 -3.1029 0.5918 0.2102 H 0 0 0 0 0 0 -1.9981 -0.8277 1.2702 C 0 0 0 0 0 0 -3.0059 0.1081 1.0919 N 0 0 0 0 0 0 -1.1377 -1.0602 0.0414 C 0 0 0 0 0 0 -1.2089 0.0306 -0.8714 O 0 0 0 0 0 0 -0.4793 -0.0141 -1.9930 C 0 0 0 0 0 0 0.2253 -0.9708 -2.3092 O 0 0 0 0 0 0 -0.6791 1.2122 -2.7906 C 0 0 0 0 0 0 -0.0232 1.5712 -3.9175 C 0 0 0 0 0 0 1.1053 0.9333 -4.6204 C 0 0 0 0 0 0 1.0618 0.8526 -6.0280 C 0 0 0 0 0 0 2.1191 0.2596 -6.7426 C 0 0 0 0 0 0 3.2252 -0.2598 -6.0487 C 0 0 0 0 0 0 3.2940 -0.1941 -4.6447 C 0 0 0 0 0 0 2.2306 0.4185 -3.9373 C 0 0 0 0 0 0 4.4166 -0.7371 -4.0538 O 0 0 0 0 0 0 4.4199 -0.8636 -2.6389 C 0 0 0 0 0 0 4.2538 -0.8405 -6.7234 O 0 0 0 0 0 0 -6.6439 1.8182 4.5162 C 0 0 0 0 0 0 -8.6979 1.3791 6.4191 H 0 0 0 0 0 0 -7.7745 1.8951 7.8273 H 0 0 0 0 0 0 -8.1186 3.0388 6.5367 H 0 0 0 0 0 0 -6.1138 -0.0127 7.4500 H 0 0 0 0 0 0 -6.9355 -0.5209 5.9976 H 0 0 0 0 0 0 -4.7057 -1.3496 5.8008 H 0 0 0 0 0 0 -3.9955 0.1534 6.3233 H 0 0 0 0 0 0 -1.4639 -1.9773 -0.4514 H 0 0 0 0 0 0 -0.1030 -1.2105 0.3543 H 0 0 0 0 0 0 -1.4509 1.8791 -2.4368 H 0 0 0 0 0 0 -0.3460 2.4965 -4.3720 H 0 0 0 0 0 0 0.2126 1.2426 -6.5697 H 0 0 0 0 0 0 2.0816 0.1980 -7.8201 H 0 0 0 0 0 0 2.2626 0.5038 -2.8631 H 0 0 0 0 0 0 4.4309 0.1127 -2.1528 H 0 0 0 0 0 0 3.5583 -1.4328 -2.2856 H 0 0 0 0 0 0 5.3175 -1.3968 -2.3263 H 0 0 0 0 0 0 4.8896 -1.1372 -6.0861 H 0 0 0 0 0 0 -6.6546 2.8855 4.2918 H 0 0 0 0 0 0 -7.5863 1.4173 4.1409 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 32 1 0 0 0 2 4 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 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 20 2 0 0 0 19 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 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 31 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 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03971009 > 2_S_32_4_1_3 > -12.5186 > 0.000144304 > 1 > 2_S_32_4_1_3 > 2_S_32_4_1_3 > ZINC03971009-1192 $$$$ ZINC03971010 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.8845 -2.2697 4.7564 C 0 0 0 0 0 0 3.5670 -1.7772 4.1402 C 0 0 2 0 0 0 2.9054 -2.6384 4.0318 H 0 0 0 0 0 0 3.7829 -1.1950 2.7250 C 0 0 0 0 0 0 2.4676 -0.7518 2.0512 C 0 0 0 0 0 0 1.5638 -0.0048 2.9940 C 0 0 0 0 0 0 1.7594 -0.0310 4.3522 C 0 0 0 0 0 0 0.5544 0.8955 5.2099 S 0 0 0 0 0 0 -0.2296 1.3340 3.7171 C 0 0 0 0 0 0 0.4195 0.7775 2.6403 C 0 0 0 0 0 0 -0.1562 1.0600 1.2923 C 0 0 0 0 0 0 0.3057 0.6254 0.2398 O 0 0 0 0 0 0 -1.2469 1.8433 1.3180 N 0 0 0 0 0 0 -1.6865 2.0729 0.4423 H 0 0 0 0 0 0 -1.8054 2.3500 2.5034 C 0 0 0 0 0 0 -1.3549 2.1355 3.7068 N 0 0 0 0 0 0 -3.0364 3.2046 2.2482 C 0 0 0 0 0 0 -3.4095 3.2497 0.8724 O 0 0 0 0 0 0 -4.4885 3.9586 0.5181 C 0 0 0 0 0 0 -5.1778 4.5872 1.3185 O 0 0 0 0 0 0 -4.6922 3.9020 -0.9429 C 0 0 0 0 0 0 -5.7347 4.4047 -1.6424 C 0 0 0 0 0 0 -6.9776 5.0530 -1.1852 C 0 0 0 0 0 0 -7.4229 6.2067 -1.8635 C 0 0 0 0 0 0 -8.6076 6.8550 -1.4684 C 0 0 0 0 0 0 -9.3516 6.3512 -0.3881 C 0 0 0 0 0 0 -8.9305 5.2021 0.3067 C 0 0 0 0 0 0 -7.7433 4.5501 -0.1087 C 0 0 0 0 0 0 -9.7251 4.7879 1.3562 O 0 0 0 0 0 0 -9.2324 3.7448 2.1848 C 0 0 0 0 0 0 -10.4969 6.9682 0.0094 O 0 0 0 0 0 0 2.8551 -0.7593 5.0578 C 0 0 0 0 0 0 5.5975 -1.4534 4.8768 H 0 0 0 0 0 0 4.7167 -2.7125 5.7386 H 0 0 0 0 0 0 5.3522 -3.0297 4.1298 H 0 0 0 0 0 0 4.2994 -1.9103 2.0841 H 0 0 0 0 0 0 4.4403 -0.3281 2.8057 H 0 0 0 0 0 0 1.9433 -1.6314 1.6766 H 0 0 0 0 0 0 2.6997 -0.1450 1.1754 H 0 0 0 0 0 0 -3.8649 2.8074 2.8368 H 0 0 0 0 0 0 -2.8421 4.2160 2.6086 H 0 0 0 0 0 0 -3.9064 3.4234 -1.5081 H 0 0 0 0 0 0 -5.6777 4.2905 -2.7151 H 0 0 0 0 0 0 -6.8545 6.6053 -2.6911 H 0 0 0 0 0 0 -8.9445 7.7394 -1.9889 H 0 0 0 0 0 0 -7.4040 3.6564 0.3893 H 0 0 0 0 0 0 -9.9185 3.5910 3.0176 H 0 0 0 0 0 0 -9.1615 2.8035 1.6385 H 0 0 0 0 0 0 -8.2558 3.9938 2.6036 H 0 0 0 0 0 0 -10.8441 6.4914 0.7513 H 0 0 0 0 0 0 2.4611 -1.2630 5.9413 H 0 0 0 0 0 0 3.5752 -0.0247 5.4203 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 32 1 0 0 0 2 4 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 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 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 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 2 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 31 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 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03971010 > 2_R_32_4_1_3 > -21.373 > 5.54606e-05 > 1 > 2_R_32_4_1_3 > 2_R_32_4_1_3 > ZINC03971010-1193 $$$$ ZINC03971010 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 5.4943 -1.2050 3.7678 C 0 0 0 0 0 0 4.0074 -0.8703 3.9547 C 0 0 2 0 0 0 3.8397 -0.6721 5.0148 H 0 0 0 0 0 0 3.1032 -2.0625 3.5705 C 0 0 0 0 0 0 1.6055 -1.7827 3.8125 C 0 0 0 0 0 0 1.1947 -0.4072 3.3596 C 0 0 0 0 0 0 2.1271 0.5668 3.0821 C 0 0 0 0 0 0 1.3928 2.0786 2.6012 S 0 0 0 0 0 0 -0.1829 1.3740 2.7791 C 0 0 0 0 0 0 -0.1453 0.0714 3.1856 C 0 0 0 0 0 0 -1.4680 -0.6346 3.3870 C 0 0 0 0 0 0 -1.4865 -1.8041 3.7669 O 0 0 0 0 0 0 -2.6506 0.0841 3.1294 N 0 0 0 0 0 0 -1.3963 2.9768 2.2242 H 0 0 0 0 0 0 -2.5626 1.3239 2.7405 C 0 0 0 0 0 0 -1.3788 2.0212 2.5517 N 0 0 0 0 0 0 -3.8155 2.1322 2.4557 C 0 0 0 0 0 0 -3.5467 3.2518 1.6175 O 0 0 0 0 0 0 -4.5606 4.0463 1.2523 C 0 0 0 0 0 0 -5.7186 3.8921 1.6357 O 0 0 0 0 0 0 -4.0785 5.1318 0.3753 C 0 0 0 0 0 0 -4.8271 6.0493 -0.2780 C 0 0 0 0 0 0 -6.2901 6.1941 -0.3930 C 0 0 0 0 0 0 -6.8492 7.4843 -0.2806 C 0 0 0 0 0 0 -8.2393 7.6727 -0.3913 C 0 0 0 0 0 0 -9.0777 6.5668 -0.6119 C 0 0 0 0 0 0 -8.5471 5.2685 -0.7265 C 0 0 0 0 0 0 -7.1449 5.0932 -0.6282 C 0 0 0 0 0 0 -9.4506 4.2466 -0.9356 O 0 0 0 0 0 0 -8.9668 2.9134 -0.8554 C 0 0 0 0 0 0 -10.4241 6.7304 -0.7167 O 0 0 0 0 0 0 3.6084 0.4012 3.1757 C 0 0 0 0 0 0 5.7247 -1.4295 2.7258 H 0 0 0 0 0 0 6.1262 -0.3714 4.0760 H 0 0 0 0 0 0 5.7809 -2.0712 4.3651 H 0 0 0 0 0 0 3.3984 -2.9642 4.1082 H 0 0 0 0 0 0 3.2493 -2.2784 2.5112 H 0 0 0 0 0 0 1.3900 -1.8873 4.8764 H 0 0 0 0 0 0 1.0156 -2.5488 3.3083 H 0 0 0 0 0 0 -4.5556 1.4864 1.9800 H 0 0 0 0 0 0 -4.2412 2.4714 3.4013 H 0 0 0 0 0 0 -3.0067 5.2040 0.2671 H 0 0 0 0 0 0 -4.2756 6.7864 -0.8431 H 0 0 0 0 0 0 -6.2135 8.3395 -0.1039 H 0 0 0 0 0 0 -8.6639 8.6618 -0.3029 H 0 0 0 0 0 0 -6.7049 4.1147 -0.7327 H 0 0 0 0 0 0 -9.8036 2.2202 -0.9391 H 0 0 0 0 0 0 -8.2741 2.6928 -1.6684 H 0 0 0 0 0 0 -8.4747 2.7226 0.0998 H 0 0 0 0 0 0 -10.8119 5.8756 -0.8486 H 0 0 0 0 0 0 4.0550 1.2804 3.6418 H 0 0 0 0 0 0 4.0121 0.3533 2.1636 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 32 1 0 0 0 2 4 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 16 1 0 0 0 10 11 1 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 17 1 0 0 0 15 16 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 20 2 0 0 0 19 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 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 31 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 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC03971010 > 2_R_32_4_1_3 > -12.5173 > 9.77398e-05 > 1 > 2_R_32_4_1_3 > 2_R_32_4_1_3 > ZINC03971010-1194 $$$$ ZINC03971705 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.4842 -5.6434 -3.9977 C 0 0 0 0 0 0 -3.4712 -4.4931 -3.8262 C 0 0 0 0 0 0 -2.8820 -4.5357 -2.3960 C 0 0 0 0 0 0 -1.7104 -3.5824 -2.1684 C 0 0 0 0 0 0 -0.8877 -3.2180 -3.3077 C 0 0 0 0 0 0 -1.1698 -3.7472 -4.5356 C 0 0 0 0 0 0 -0.5278 -3.5372 -5.6985 O 0 0 0 0 0 0 -2.3290 -4.6810 -4.8325 C 0 0 0 0 0 0 0.2713 -2.2672 -3.0891 C 0 0 0 0 0 0 0.5296 -1.8145 -1.9667 O 0 0 0 0 0 0 1.1732 -1.8197 -4.2436 C 0 0 0 0 0 0 2.2797 -0.8305 -3.8269 C 0 0 0 0 0 0 3.1567 -0.4333 -5.0093 C 0 0 0 0 0 0 2.9612 -0.8878 -6.1364 O 0 0 0 0 0 0 4.1151 0.4298 -4.6676 O 0 0 0 0 0 0 5.0118 0.8941 -5.6633 C 0 0 0 0 0 0 -2.1970 -3.4910 0.2922 C 0 0 0 0 0 0 -1.3901 -3.1533 1.5576 C 0 0 0 0 0 0 -2.1477 -3.5111 2.7947 C 0 0 0 0 0 0 -1.5847 -4.1705 3.8242 N 0 0 0 0 0 0 -0.6287 -4.4847 3.8902 H 0 0 0 0 0 0 -2.5555 -4.2873 4.8059 C 0 0 0 0 0 0 -2.5867 -4.8633 6.0870 C 0 0 0 0 0 0 -3.7798 -4.7944 6.8342 C 0 0 0 0 0 0 -4.9181 -4.1550 6.2981 C 0 0 0 0 0 0 -4.8750 -3.5786 5.0101 C 0 0 0 0 0 0 -3.6935 -3.6354 4.2450 C 0 0 0 0 0 0 -3.4150 -3.1517 2.9743 N 0 0 0 0 0 0 -4.2182 -3.1632 -4.0896 C 0 0 0 0 0 0 -5.3195 -5.5546 -3.3013 H 0 0 0 0 0 0 -4.9057 -5.6549 -5.0045 H 0 0 0 0 0 0 -4.0257 -6.6197 -3.8333 H 0 0 0 0 0 0 -2.5346 -5.5464 -2.1739 H 0 0 0 0 0 0 -3.6896 -4.3271 -1.6933 H 0 0 0 0 0 0 -1.9482 -5.7036 -4.7957 H 0 0 0 0 0 0 -2.6977 -4.5326 -5.8508 H 0 0 0 0 0 0 1.6444 -2.7001 -4.6827 H 0 0 0 0 0 0 0.5575 -1.3468 -5.0098 H 0 0 0 0 0 0 1.8439 0.0739 -3.4016 H 0 0 0 0 0 0 2.9172 -1.2702 -3.0594 H 0 0 0 0 0 0 5.7289 1.5880 -5.2247 H 0 0 0 0 0 0 5.5665 0.0651 -6.1049 H 0 0 0 0 0 0 4.4757 1.4153 -6.4576 H 0 0 0 0 0 0 0.1995 -2.9442 -5.5807 H 0 0 0 0 0 0 -2.4350 -4.5556 0.2715 H 0 0 0 0 0 0 -3.1365 -2.9343 0.2944 H 0 0 0 0 0 0 -1.1663 -2.0862 1.5964 H 0 0 0 0 0 0 -0.4366 -3.6828 1.5538 H 0 0 0 0 0 0 -1.7177 -5.3507 6.5030 H 0 0 0 0 0 0 -3.8257 -5.2298 7.8245 H 0 0 0 0 0 0 -5.8285 -4.1042 6.8808 H 0 0 0 0 0 0 -5.7451 -3.0863 4.6048 H 0 0 0 0 0 0 -3.5706 -2.2896 -4.0138 H 0 0 0 0 0 0 -4.6494 -3.1471 -5.0922 H 0 0 0 0 0 0 -5.0417 -3.0191 -3.3885 H 0 0 0 0 0 0 -1.4956 -3.1398 -0.9633 N 0 3 0 0 0 0 -0.7200 -2.4643 -0.8880 H 0 0 0 0 0 0 1 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 2 29 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 56 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 44 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 11 1 0 0 0 9 10 2 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 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03971705 > 43.3561 > 6.72882e-05 > 1 > ZINC03971705-1195 $$$$ ZINC03971705 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.2218 -5.3739 -2.8239 C 0 0 0 0 0 0 -3.8492 -4.7175 -3.0804 C 0 0 0 0 0 0 -3.0400 -4.7344 -1.7601 C 0 0 0 0 0 0 -1.5117 -4.5466 -1.8551 C 0 0 0 0 0 0 -0.8363 -4.5527 -3.2388 C 0 0 1 0 0 0 -1.6888 -5.0686 -4.4126 C 0 0 0 0 0 0 -1.2170 -5.1730 -5.5458 O 0 0 0 0 0 0 -3.1170 -5.5437 -4.1526 C 0 0 0 0 0 0 -0.2441 -3.1776 -3.6023 C 0 0 0 0 0 0 -0.8146 -2.1160 -3.3342 O 0 0 0 0 0 0 1.1032 -3.1810 -4.3265 C 0 0 0 0 0 0 1.6533 -1.7656 -4.5917 C 0 0 0 0 0 0 3.1560 -1.7507 -4.8500 C 0 0 0 0 0 0 3.8344 -2.7783 -4.8509 O 0 0 0 0 0 0 3.6200 -0.5160 -5.0692 O 0 0 0 0 0 0 5.0012 -0.3370 -5.3290 C 0 0 0 0 0 0 -0.7531 -4.4456 -0.8282 N 0 0 0 0 0 0 -1.2804 -4.4165 0.5292 C 0 0 0 0 0 0 -1.5752 -2.9730 0.9753 C 0 0 0 0 0 0 -2.1044 -2.9072 2.3717 C 0 0 0 0 0 0 -1.3216 -2.5471 3.4056 N 0 0 0 0 0 0 -0.3514 -2.2888 3.3307 H 0 0 0 0 0 0 -2.1058 -2.5985 4.5444 C 0 0 0 0 0 0 -1.8740 -2.3391 5.9066 C 0 0 0 0 0 0 -2.9351 -2.5002 6.8206 C 0 0 0 0 0 0 -4.2056 -2.9155 6.3668 C 0 0 0 0 0 0 -4.4261 -3.1733 4.9961 C 0 0 0 0 0 0 -3.3807 -3.0188 4.0631 C 0 0 0 0 0 0 -3.3610 -3.2127 2.6917 N 0 0 0 0 0 0 -4.1228 -3.2722 -3.5576 C 0 0 0 0 0 0 -5.7792 -4.8444 -2.0496 H 0 0 0 0 0 0 -5.8386 -5.3766 -3.7238 H 0 0 0 0 0 0 -5.1218 -6.4106 -2.4993 H 0 0 0 0 0 0 -3.2013 -5.6970 -1.2726 H 0 0 0 0 0 0 -3.4560 -3.9873 -1.0836 H 0 0 0 0 0 0 -3.0673 -6.5912 -3.8547 H 0 0 0 0 0 0 -3.6677 -5.5144 -5.0934 H 0 0 0 0 0 0 1.8013 -3.7446 -3.7068 H 0 0 0 0 0 0 1.0073 -3.7243 -5.2665 H 0 0 0 0 0 0 1.1391 -1.3166 -5.4412 H 0 0 0 0 0 0 1.4664 -1.1198 -3.7331 H 0 0 0 0 0 0 5.2166 0.7198 -5.4854 H 0 0 0 0 0 0 5.6031 -0.6877 -4.4896 H 0 0 0 0 0 0 5.3018 -0.8828 -6.2243 H 0 0 0 0 0 0 0.0052 -5.2411 -3.1685 H 0 0 0 0 0 0 -0.5390 -4.8485 1.2023 H 0 0 0 0 0 0 -2.1674 -5.0390 0.6569 H 0 0 0 0 0 0 -2.3064 -2.5070 0.3144 H 0 0 0 0 0 0 -0.6715 -2.3672 0.9019 H 0 0 0 0 0 0 -0.9019 -2.0216 6.2508 H 0 0 0 0 0 0 -2.7775 -2.3052 7.8731 H 0 0 0 0 0 0 -5.0158 -3.0368 7.0728 H 0 0 0 0 0 0 -5.3944 -3.4903 4.6429 H 0 0 0 0 0 0 -3.2151 -2.7102 -3.7625 H 0 0 0 0 0 0 -4.7137 -3.2626 -4.4745 H 0 0 0 0 0 0 -4.6805 -2.7060 -2.8102 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 30 1 0 0 0 3 35 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 45 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 36 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 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 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 48 1 0 0 0 19 49 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 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 2 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC03971705 > 15.7047 > 7.41715e-05 > 1 > 5_R_6_9_4_45 > 5_R_6_9_4_45 > ZINC03971705-1196 $$$$ ZINC03971705 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.5686 -5.9412 -4.2557 C 0 0 0 0 0 0 -3.1691 -4.5367 -3.7626 C 0 0 0 0 0 0 -1.9531 -4.6739 -2.7954 C 0 0 0 0 0 0 -1.3859 -3.3091 -2.4558 C 0 0 0 0 0 0 -0.9558 -2.4468 -3.6545 C 0 0 1 0 0 0 -2.1499 -2.3421 -4.6252 C 0 0 0 0 0 0 -2.5899 -1.2772 -5.0504 O 0 0 0 0 0 0 -2.8056 -3.6735 -5.0060 C 0 0 0 0 0 0 -0.3480 -1.0495 -3.3384 C 0 0 0 0 0 0 -0.3465 -0.5902 -2.1865 O 0 0 0 0 0 0 0.3624 -0.3027 -4.4712 C 0 0 0 0 0 0 1.8517 -0.0396 -4.1646 C 0 0 0 0 0 0 2.7187 -1.2937 -4.2867 C 0 0 0 0 0 0 2.2303 -2.4241 -4.1982 O 0 0 0 0 0 0 4.0073 -1.0083 -4.4659 O 0 0 0 0 0 0 4.9438 -2.0613 -4.6241 C 0 0 0 0 0 0 -1.7568 -3.4955 0.0281 C 0 0 0 0 0 0 -1.8292 -2.4920 1.2028 C 0 0 0 0 0 0 -2.3216 -3.1060 2.4871 C 0 0 0 0 0 0 -1.5575 -3.7345 3.4317 N 0 0 0 0 0 0 -0.5497 -3.8455 3.4005 H 0 0 0 0 0 0 -2.3643 -4.1547 4.4890 C 0 0 0 0 0 0 -2.0607 -4.8267 5.6691 C 0 0 0 0 0 0 -3.1402 -5.0932 6.5397 C 0 0 0 0 0 0 -4.4562 -4.6954 6.2235 C 0 0 0 0 0 0 -4.7511 -4.0135 5.0225 C 0 0 0 0 0 0 -3.6791 -3.7575 4.1729 C 0 0 0 0 0 0 -4.3894 -3.9329 -3.0249 C 0 0 0 0 0 0 -3.8514 -6.5979 -3.4316 H 0 0 0 0 0 0 -4.4208 -5.8979 -4.9370 H 0 0 0 0 0 0 -2.7559 -6.4303 -4.7956 H 0 0 0 0 0 0 -1.1637 -5.2536 -3.2794 H 0 0 0 0 0 0 -2.2301 -5.2409 -1.9071 H 0 0 0 0 0 0 -2.1109 -4.2113 -5.6524 H 0 0 0 0 0 0 -3.6931 -3.4738 -5.6088 H 0 0 0 0 0 0 0.2634 -0.8553 -5.4062 H 0 0 0 0 0 0 -0.1516 0.6472 -4.6209 H 0 0 0 0 0 0 2.2371 0.7062 -4.8608 H 0 0 0 0 0 0 1.9750 0.3800 -3.1657 H 0 0 0 0 0 0 5.9438 -1.6508 -4.7656 H 0 0 0 0 0 0 4.9615 -2.7040 -3.7431 H 0 0 0 0 0 0 4.7009 -2.6708 -5.4955 H 0 0 0 0 0 0 -0.1859 -3.0018 -4.1902 H 0 0 0 0 0 0 -1.0690 -4.3104 0.2620 H 0 0 0 0 0 0 -2.7411 -3.9247 -0.1666 H 0 0 0 0 0 0 -2.4853 -1.6600 0.9402 H 0 0 0 0 0 0 -0.8453 -2.0552 1.3825 H 0 0 0 0 0 0 -1.0594 -5.1374 5.9378 H 0 0 0 0 0 0 -2.9587 -5.6113 7.4753 H 0 0 0 0 0 0 -5.2545 -4.9172 6.9235 H 0 0 0 0 0 0 -5.7683 -3.7138 4.8061 H 0 0 0 0 0 0 -4.2082 -2.9237 -2.6540 H 0 0 0 0 0 0 -5.2543 -3.8702 -3.6886 H 0 0 0 0 0 0 -4.6891 -4.5474 -2.1750 H 0 0 0 0 0 0 -1.2745 -2.8723 -1.2298 N 0 3 0 0 0 0 -0.8582 -1.9267 -1.1490 H 0 0 0 0 0 0 -3.6131 -3.1135 2.9376 N 0 3 0 0 0 0 -4.4040 -2.6803 2.4730 H 0 0 0 0 0 0 1 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 28 1 0 0 0 3 33 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 55 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 43 1 0 0 0 6 7 2 0 0 0 6 8 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 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 57 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 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 57 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03971705 > 151.051 > 9.72911e-05 > 1 > 5_R_6_9_4_43 > 5_R_6_9_4_43 > ZINC03971705-1197 $$$$ ZINC03971705 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.2116 -5.8475 -4.9036 C 0 0 0 0 0 0 -3.5229 -4.5201 -4.5252 C 0 0 0 0 0 0 -3.3771 -4.4481 -2.9845 C 0 0 0 0 0 0 -2.5865 -3.2359 -2.5121 C 0 0 0 0 0 0 -1.4411 -2.8086 -3.2800 C 0 0 0 0 0 0 -1.2464 -3.3539 -4.6677 C 0 0 0 0 0 0 -0.3896 -2.9280 -5.4373 O 0 0 0 0 0 0 -2.1211 -4.5056 -5.1616 C 0 0 0 0 0 0 -0.4214 -2.0819 -2.7139 C 0 0 0 0 0 0 0.6914 -1.6962 -3.3624 O 0 0 0 0 0 0 -0.2926 -1.6513 -1.2443 C 0 0 0 0 0 0 1.1123 -1.2449 -0.7468 C 0 0 0 0 0 0 1.1512 -1.0241 0.7680 C 0 0 0 0 0 0 0.2316 -1.4094 1.5065 O 0 0 0 0 0 0 2.2613 -0.4027 1.1594 O 0 0 0 0 0 0 2.4691 -0.1066 2.5300 C 0 0 0 0 0 0 -3.3075 -3.1903 -0.1373 C 0 0 0 0 0 0 -3.2822 -2.1395 1.0033 C 0 0 0 0 0 0 -2.9747 -2.7150 2.3595 C 0 0 0 0 0 0 -1.7456 -2.7039 2.9542 N 0 0 0 0 0 0 -0.9065 -2.2698 2.5528 H 0 0 0 0 0 0 -1.8207 -3.3028 4.2095 C 0 0 0 0 0 0 -0.8523 -3.5280 5.1823 C 0 0 0 0 0 0 -1.2831 -4.1662 6.3659 C 0 0 0 0 0 0 -2.6282 -4.5517 6.5460 C 0 0 0 0 0 0 -3.6020 -4.3168 5.5504 C 0 0 0 0 0 0 -3.1650 -3.6885 4.3880 C 0 0 0 0 0 0 -4.3997 -3.3652 -5.0715 C 0 0 0 0 0 0 -5.2149 -5.9217 -4.4809 H 0 0 0 0 0 0 -4.3147 -5.9474 -5.9862 H 0 0 0 0 0 0 -3.6475 -6.7157 -4.5588 H 0 0 0 0 0 0 -2.8736 -5.3453 -2.6190 H 0 0 0 0 0 0 -4.3703 -4.4495 -2.5317 H 0 0 0 0 0 0 -1.5922 -5.4348 -4.9456 H 0 0 0 0 0 0 -2.1982 -4.4467 -6.2489 H 0 0 0 0 0 0 -0.9703 -0.8178 -1.0581 H 0 0 0 0 0 0 -0.5930 -2.4985 -0.6296 H 0 0 0 0 0 0 1.8414 -2.0181 -0.9926 H 0 0 0 0 0 0 1.4452 -0.3328 -1.2448 H 0 0 0 0 0 0 3.4232 0.4054 2.6573 H 0 0 0 0 0 0 1.6818 0.5442 2.9127 H 0 0 0 0 0 0 2.4916 -1.0187 3.1274 H 0 0 0 0 0 0 0.6311 -1.9754 -4.2761 H 0 0 0 0 0 0 -2.5439 -3.9524 0.0344 H 0 0 0 0 0 0 -4.2753 -3.6920 -0.1921 H 0 0 0 0 0 0 -4.2349 -1.6083 1.0463 H 0 0 0 0 0 0 -2.5288 -1.3772 0.7999 H 0 0 0 0 0 0 0.1831 -3.2357 5.0663 H 0 0 0 0 0 0 -0.5695 -4.3633 7.1586 H 0 0 0 0 0 0 -2.9160 -5.0356 7.4732 H 0 0 0 0 0 0 -4.6284 -4.6173 5.7164 H 0 0 0 0 0 0 -3.9837 -2.3762 -4.8779 H 0 0 0 0 0 0 -4.5188 -3.4444 -6.1542 H 0 0 0 0 0 0 -5.4036 -3.3852 -4.6442 H 0 0 0 0 0 0 -3.0108 -2.5915 -1.4649 N 0 3 0 0 0 0 -2.6923 -1.6230 -1.4287 H 0 0 0 0 0 0 -3.8469 -3.3067 3.2313 N 0 3 0 0 0 0 -4.8460 -3.4142 3.0938 H 0 0 0 0 0 0 1 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 28 1 0 0 0 3 33 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 55 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 43 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 57 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 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 57 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03971705 > 154.251 > 9.06634e-05 > 1 > ZINC03971705-1198 $$$$ ZINC03971705 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.6402 -5.4395 -3.9870 C 0 0 0 0 0 0 -3.6079 -4.3090 -3.7945 C 0 0 0 0 0 0 -2.9195 -4.4769 -2.4190 C 0 0 0 0 0 0 -1.6674 -3.6270 -2.1976 C 0 0 0 0 0 0 -0.9264 -3.1146 -3.3348 C 0 0 0 0 0 0 -1.4327 -3.4124 -4.7215 C 0 0 0 0 0 0 -1.0312 -2.8676 -5.7415 O 0 0 0 0 0 0 -2.5489 -4.4337 -4.8974 C 0 0 0 0 0 0 0.2278 -2.3787 -3.1816 C 0 0 0 0 0 0 0.7660 -2.0556 -1.9871 O 0 0 0 0 0 0 1.1339 -1.8062 -4.2828 C 0 0 0 0 0 0 2.4529 -1.1282 -3.8305 C 0 0 0 0 0 0 3.2968 -0.6205 -5.0024 C 0 0 0 0 0 0 2.9469 -0.7679 -6.1709 O 0 0 0 0 0 0 4.4176 -0.0226 -4.5914 O 0 0 0 0 0 0 5.3101 0.5036 -5.5611 C 0 0 0 0 0 0 -1.7597 -3.9099 0.3241 C 0 0 0 0 0 0 -2.2859 -2.8022 1.2701 C 0 0 0 0 0 0 -2.7192 -3.3143 2.6212 C 0 0 0 0 0 0 -1.9035 -3.6080 3.6802 N 0 0 0 0 0 0 -0.8960 -3.4938 3.7072 H 0 0 0 0 0 0 -2.6707 -4.0359 4.7639 C 0 0 0 0 0 0 -2.3097 -4.4411 6.0453 C 0 0 0 0 0 0 -3.3627 -4.8087 6.9114 C 0 0 0 0 0 0 -4.7092 -4.7642 6.4931 C 0 0 0 0 0 0 -5.0623 -4.3503 5.1899 C 0 0 0 0 0 0 -4.0156 -3.9918 4.3459 C 0 0 0 0 0 0 -4.3703 -2.9621 -3.8819 C 0 0 0 0 0 0 -5.4177 -5.4189 -3.2219 H 0 0 0 0 0 0 -5.1423 -5.3566 -4.9533 H 0 0 0 0 0 0 -4.1774 -6.4274 -3.9572 H 0 0 0 0 0 0 -2.6317 -5.5218 -2.2863 H 0 0 0 0 0 0 -3.6607 -4.2597 -1.6496 H 0 0 0 0 0 0 -2.1033 -5.4291 -4.9049 H 0 0 0 0 0 0 -3.0032 -4.2920 -5.8799 H 0 0 0 0 0 0 1.3895 -2.6136 -4.9730 H 0 0 0 0 0 0 0.5573 -1.0814 -4.8624 H 0 0 0 0 0 0 2.2480 -0.2694 -3.1908 H 0 0 0 0 0 0 3.0727 -1.8275 -3.2686 H 0 0 0 0 0 0 6.1712 0.9564 -5.0697 H 0 0 0 0 0 0 5.6717 -0.2828 -6.2252 H 0 0 0 0 0 0 4.8215 1.2693 -6.1654 H 0 0 0 0 0 0 1.5560 -1.5576 -2.1806 H 0 0 0 0 0 0 -0.9064 -4.4183 0.7771 H 0 0 0 0 0 0 -2.5199 -4.6713 0.1517 H 0 0 0 0 0 0 -3.1265 -2.2857 0.8036 H 0 0 0 0 0 0 -1.5160 -2.0435 1.4218 H 0 0 0 0 0 0 -1.2857 -4.4790 6.3938 H 0 0 0 0 0 0 -3.1376 -5.1296 7.9230 H 0 0 0 0 0 0 -5.4863 -5.0518 7.1932 H 0 0 0 0 0 0 -6.1037 -4.3197 4.8965 H 0 0 0 0 0 0 -3.7306 -2.0927 -3.7264 H 0 0 0 0 0 0 -4.8320 -2.8385 -4.8639 H 0 0 0 0 0 0 -5.1753 -2.9050 -3.1478 H 0 0 0 0 0 0 -1.2747 -3.3828 -0.9809 N 0 3 0 0 0 0 -0.4090 -2.8209 -0.9744 H 0 0 0 0 0 0 -4.0064 -3.5393 3.0265 N 0 3 0 0 0 0 -4.8413 -3.3641 2.4778 H 0 0 0 0 0 0 1 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 28 1 0 0 0 3 33 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 55 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 43 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 57 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 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 57 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03971705 > 156.449 > 9.67868e-05 > 1 > ZINC03971705-1199 $$$$ ZINC03971705 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.6731 -5.2727 -4.0352 C 0 0 0 0 0 0 -3.5518 -4.2396 -3.8019 C 0 0 0 0 0 0 -2.8624 -4.5243 -2.4464 C 0 0 0 0 0 0 -1.5986 -3.7046 -2.1942 C 0 0 0 0 0 0 -0.8353 -3.2533 -3.3465 C 0 0 0 0 0 0 -1.2544 -3.5858 -4.6038 C 0 0 0 0 0 0 -0.6881 -3.2692 -5.7817 O 0 0 0 0 0 0 -2.5103 -4.3770 -4.9182 C 0 0 0 0 0 0 0.4194 -2.4365 -3.1097 C 0 0 0 0 0 0 0.7858 -2.1493 -1.9618 O 0 0 0 0 0 0 1.2845 -1.9321 -4.2682 C 0 0 0 0 0 0 2.5155 -1.1161 -3.8262 C 0 0 0 0 0 0 3.3203 -0.6216 -5.0235 C 0 0 0 0 0 0 2.9740 -0.8752 -6.1767 O 0 0 0 0 0 0 4.3921 0.0853 -4.6623 O 0 0 0 0 0 0 5.2418 0.6123 -5.6689 C 0 0 0 0 0 0 -1.7535 -3.9570 0.3296 C 0 0 0 0 0 0 -2.3021 -2.8398 1.2506 C 0 0 0 0 0 0 -2.7193 -3.3311 2.6138 C 0 0 0 0 0 0 -1.8974 -3.5380 3.6881 N 0 0 0 0 0 0 -0.8989 -3.3605 3.7169 H 0 0 0 0 0 0 -2.6468 -3.9764 4.7797 C 0 0 0 0 0 0 -2.2739 -4.3150 6.0769 C 0 0 0 0 0 0 -3.3103 -4.7188 6.9469 C 0 0 0 0 0 0 -4.6528 -4.7730 6.5168 C 0 0 0 0 0 0 -5.0182 -4.4258 5.1976 C 0 0 0 0 0 0 -3.9878 -4.0308 4.3499 C 0 0 0 0 0 0 -4.1948 -2.8316 -3.8266 C 0 0 0 0 0 0 -5.4468 -5.2161 -3.2684 H 0 0 0 0 0 0 -5.1644 -5.1133 -4.9972 H 0 0 0 0 0 0 -4.2927 -6.2955 -4.0415 H 0 0 0 0 0 0 -2.5917 -5.5804 -2.3895 H 0 0 0 0 0 0 -3.5959 -4.3456 -1.6608 H 0 0 0 0 0 0 -2.2198 -5.4215 -5.0497 H 0 0 0 0 0 0 -2.9395 -4.0627 -5.8735 H 0 0 0 0 0 0 1.6291 -2.7873 -4.8514 H 0 0 0 0 0 0 0.6712 -1.3059 -4.9180 H 0 0 0 0 0 0 2.2115 -0.2503 -3.2374 H 0 0 0 0 0 0 3.1706 -1.7193 -3.1971 H 0 0 0 0 0 0 6.0660 1.1602 -5.2122 H 0 0 0 0 0 0 5.6624 -0.1866 -6.2814 H 0 0 0 0 0 0 4.6968 1.2976 -6.3195 H 0 0 0 0 0 0 0.1010 -2.7617 -5.6598 H 0 0 0 0 0 0 -0.9066 -4.4535 0.8070 H 0 0 0 0 0 0 -2.5035 -4.7267 0.1498 H 0 0 0 0 0 0 -3.1543 -2.3515 0.7748 H 0 0 0 0 0 0 -1.5479 -2.0620 1.3834 H 0 0 0 0 0 0 -1.2528 -4.2768 6.4338 H 0 0 0 0 0 0 -3.0754 -4.9909 7.9704 H 0 0 0 0 0 0 -5.4172 -5.0853 7.2203 H 0 0 0 0 0 0 -6.0565 -4.4707 4.8951 H 0 0 0 0 0 0 -3.4686 -2.0291 -3.6955 H 0 0 0 0 0 0 -4.6919 -2.6467 -4.7810 H 0 0 0 0 0 0 -4.9527 -2.7189 -3.0504 H 0 0 0 0 0 0 -1.2394 -3.4416 -0.9676 N 0 3 0 0 0 0 -0.3687 -2.8814 -0.9295 H 0 0 0 0 0 0 -3.9940 -3.6231 3.0159 N 0 3 0 0 0 0 -4.8322 -3.5197 2.4544 H 0 0 0 0 0 0 1 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 28 1 0 0 0 3 33 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 55 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 8 1 0 0 0 6 7 1 0 0 0 7 43 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 11 1 0 0 0 9 10 2 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 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 55 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 1 0 0 0 19 57 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 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 57 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 55 1 57 1 M END > ZINC03971705 > 137.654 > 6.8043e-05 > 1 > ZINC03971705-1200 $$$$ ZINC03971705 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.0935 -5.2382 -3.1818 C 0 0 0 0 0 0 -3.3743 -3.8851 -3.0156 C 0 0 0 0 0 0 -2.0945 -4.1046 -2.1528 C 0 0 0 0 0 0 -1.2158 -2.8633 -2.1454 C 0 0 0 0 0 0 -0.8296 -2.2839 -3.5154 C 0 0 1 0 0 0 -2.0993 -2.1282 -4.3784 C 0 0 0 0 0 0 -2.3811 -1.1068 -5.0017 O 0 0 0 0 0 0 -3.0177 -3.3514 -4.4298 C 0 0 0 0 0 0 0.0279 -0.9854 -3.5231 C 0 0 0 0 0 0 0.2628 -0.3526 -2.4850 O 0 0 0 0 0 0 0.6834 -0.5647 -4.8421 C 0 0 0 0 0 0 2.2226 -0.5231 -4.7465 C 0 0 0 0 0 0 2.8584 -1.9135 -4.7653 C 0 0 0 0 0 0 2.1921 -2.9297 -4.5513 O 0 0 0 0 0 0 4.1682 -1.8733 -5.0086 O 0 0 0 0 0 0 4.9039 -3.0837 -5.0692 C 0 0 0 0 0 0 -0.9587 -2.8234 0.3483 C 0 0 0 0 0 0 -2.2578 -2.3536 1.0254 C 0 0 0 0 0 0 -2.6000 -3.2087 2.1983 C 0 0 0 0 0 0 -2.6856 -2.7305 3.4531 N 0 0 0 0 0 0 -2.5478 -1.7753 3.7459 H 0 0 0 0 0 0 -3.0496 -3.7943 4.2627 C 0 0 0 0 0 0 -3.2928 -3.9372 5.6390 C 0 0 0 0 0 0 -3.6558 -5.2047 6.1370 C 0 0 0 0 0 0 -3.7716 -6.3058 5.2617 C 0 0 0 0 0 0 -3.5258 -6.1507 3.8802 C 0 0 0 0 0 0 -3.1618 -4.8931 3.3595 C 0 0 0 0 0 0 -2.8733 -4.5029 2.0590 N 0 0 0 0 0 0 -4.3539 -2.9196 -2.3050 C 0 0 0 0 0 0 -4.3816 -5.6630 -2.2184 H 0 0 0 0 0 0 -5.0055 -5.1368 -3.7729 H 0 0 0 0 0 0 -3.4654 -5.9748 -3.6852 H 0 0 0 0 0 0 -1.5077 -4.9287 -2.5638 H 0 0 0 0 0 0 -2.3885 -4.4180 -1.1511 H 0 0 0 0 0 0 -2.5108 -4.1230 -5.0101 H 0 0 0 0 0 0 -3.9227 -3.0937 -4.9820 H 0 0 0 0 0 0 0.3725 -1.2311 -5.6474 H 0 0 0 0 0 0 0.3073 0.4255 -5.1003 H 0 0 0 0 0 0 2.6226 0.0416 -5.5891 H 0 0 0 0 0 0 2.5422 0.0004 -3.8447 H 0 0 0 0 0 0 5.9521 -2.8714 -5.2799 H 0 0 0 0 0 0 4.8494 -3.6212 -4.1216 H 0 0 0 0 0 0 4.5229 -3.7319 -5.8596 H 0 0 0 0 0 0 -0.2311 -3.0432 -4.0176 H 0 0 0 0 0 0 -0.0827 -2.5095 0.9178 H 0 0 0 0 0 0 -0.9141 -3.9124 0.3047 H 0 0 0 0 0 0 -3.0948 -2.4080 0.3300 H 0 0 0 0 0 0 -2.1763 -1.3107 1.3330 H 0 0 0 0 0 0 -3.2074 -3.0975 6.3124 H 0 0 0 0 0 0 -3.8489 -5.3371 7.1942 H 0 0 0 0 0 0 -4.0527 -7.2744 5.6537 H 0 0 0 0 0 0 -3.6180 -6.9937 3.2137 H 0 0 0 0 0 0 -3.9297 -1.9298 -2.1341 H 0 0 0 0 0 0 -5.2620 -2.7763 -2.8935 H 0 0 0 0 0 0 -4.6663 -3.3111 -1.3354 H 0 0 0 0 0 0 -0.8041 -2.3131 -1.0343 N 0 3 0 0 0 0 -0.2649 -1.4365 -1.1271 H 0 0 0 0 0 0 1 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 2 29 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 56 2 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 5 44 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 35 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 12 39 1 0 0 0 12 40 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03971705 > 58.608 > 0.000103737 > 1 > 5_R_6_9_4_44 > 5_R_6_9_4_44 > ZINC03971705-1201 $$$$ ZINC03971705 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.4427 -5.7399 -4.0373 C 0 0 0 0 0 0 -3.5714 -4.4818 -3.8411 C 0 0 0 0 0 0 -2.9560 -4.5089 -2.4223 C 0 0 0 0 0 0 -1.9138 -3.4216 -2.1544 C 0 0 0 0 0 0 -1.1489 -2.8845 -3.2655 C 0 0 0 0 0 0 -1.4156 -3.4053 -4.6549 C 0 0 0 0 0 0 -0.8391 -2.9899 -5.6582 O 0 0 0 0 0 0 -2.4331 -4.5207 -4.8688 C 0 0 0 0 0 0 -0.1757 -1.9246 -3.1067 C 0 0 0 0 0 0 0.5511 -1.4061 -4.1130 O 0 0 0 0 0 0 0.2882 -1.2644 -1.8007 C 0 0 0 0 0 0 1.4408 -0.2386 -1.8866 C 0 0 0 0 0 0 1.8065 0.3106 -0.5073 C 0 0 0 0 0 0 1.2422 -0.0938 0.5137 O 0 0 0 0 0 0 2.7676 1.2336 -0.5596 O 0 0 0 0 0 0 3.2142 1.8408 0.6409 C 0 0 0 0 0 0 -2.3882 -3.5582 0.3052 C 0 0 0 0 0 0 -1.7353 -3.0364 1.5981 C 0 0 0 0 0 0 -2.4040 -3.6008 2.8093 C 0 0 0 0 0 0 -1.7149 -4.0195 3.8866 N 0 0 0 0 0 0 -0.7136 -4.0011 4.0075 H 0 0 0 0 0 0 -2.6472 -4.4263 4.8273 C 0 0 0 0 0 0 -2.5598 -4.9555 6.1258 C 0 0 0 0 0 0 -3.7496 -5.2632 6.8157 C 0 0 0 0 0 0 -5.0027 -5.0392 6.2063 C 0 0 0 0 0 0 -5.0788 -4.5058 4.9013 C 0 0 0 0 0 0 -3.9027 -4.1910 4.1925 C 0 0 0 0 0 0 -3.7275 -3.6679 2.9186 N 0 0 0 0 0 0 -4.4840 -3.2454 -4.0428 C 0 0 0 0 0 0 -5.2668 -5.7788 -3.3230 H 0 0 0 0 0 0 -4.8838 -5.7670 -5.0356 H 0 0 0 0 0 0 -3.8669 -6.6594 -3.9194 H 0 0 0 0 0 0 -2.4790 -5.4754 -2.2479 H 0 0 0 0 0 0 -3.7756 -4.4420 -1.7057 H 0 0 0 0 0 0 -1.9013 -5.4717 -4.8212 H 0 0 0 0 0 0 -2.8327 -4.4422 -5.8813 H 0 0 0 0 0 0 -0.5634 -0.7450 -1.3574 H 0 0 0 0 0 0 0.6221 -2.0528 -1.1235 H 0 0 0 0 0 0 2.3305 -0.6952 -2.3214 H 0 0 0 0 0 0 1.1643 0.5977 -2.5299 H 0 0 0 0 0 0 3.9962 2.5677 0.4213 H 0 0 0 0 0 0 2.3967 2.3613 1.1416 H 0 0 0 0 0 0 3.6238 1.0965 1.3250 H 0 0 0 0 0 0 0.2669 -1.8090 -4.9328 H 0 0 0 0 0 0 -2.3400 -4.6479 0.2687 H 0 0 0 0 0 0 -3.4394 -3.2633 0.2816 H 0 0 0 0 0 0 -1.8022 -1.9486 1.6519 H 0 0 0 0 0 0 -0.6758 -3.2948 1.6216 H 0 0 0 0 0 0 -1.6036 -5.1255 6.5977 H 0 0 0 0 0 0 -3.7057 -5.6700 7.8182 H 0 0 0 0 0 0 -5.9107 -5.2754 6.7457 H 0 0 0 0 0 0 -6.0383 -4.3310 4.4405 H 0 0 0 0 0 0 -3.9614 -2.2966 -3.9183 H 0 0 0 0 0 0 -4.9162 -3.2364 -5.0453 H 0 0 0 0 0 0 -5.3190 -3.2452 -3.3401 H 0 0 0 0 0 0 -1.7602 -3.0228 -0.9250 N 0 3 0 0 0 0 -1.1108 -2.2503 -0.7762 H 0 0 0 0 0 0 1 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 2 29 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 56 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 44 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 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03971705 > 60.89 > 9.59349e-05 > 1 > ZINC03971705-1202 $$$$ ZINC03971705 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.5555 -5.1116 -2.6516 C 0 0 0 0 0 0 -3.4186 -4.0768 -2.7819 C 0 0 0 0 0 0 -2.4425 -4.2481 -1.5963 C 0 0 0 0 0 0 -1.1360 -3.4592 -1.7148 C 0 0 0 0 0 0 -0.6370 -3.0727 -3.0201 C 0 0 0 0 0 0 -1.4319 -3.4616 -4.2409 C 0 0 0 0 0 0 -1.1717 -3.1083 -5.3851 O 0 0 0 0 0 0 -2.6578 -4.3554 -4.0844 C 0 0 0 0 0 0 0.5359 -2.3661 -3.1691 C 0 0 0 0 0 0 1.3130 -1.9698 -2.1398 O 0 0 0 0 0 0 1.2001 -1.9003 -4.4745 C 0 0 0 0 0 0 2.5640 -1.1742 -4.3501 C 0 0 0 0 0 0 3.1526 -0.7639 -5.7020 C 0 0 0 0 0 0 2.5858 -1.0074 -6.7651 O 0 0 0 0 0 0 4.3211 -0.1308 -5.5686 O 0 0 0 0 0 0 4.9969 0.3151 -6.7333 C 0 0 0 0 0 0 -0.8003 -3.5761 0.7650 C 0 0 0 0 0 0 -1.7307 -2.5971 1.5069 C 0 0 0 0 0 0 -2.5787 -3.3099 2.5057 C 0 0 0 0 0 0 -2.5532 -3.0366 3.8224 N 0 0 0 0 0 0 -1.9924 -2.3375 4.2858 H 0 0 0 0 0 0 -3.4881 -3.8661 4.4207 C 0 0 0 0 0 0 -3.9222 -4.0560 5.7432 C 0 0 0 0 0 0 -4.9231 -5.0146 5.9987 C 0 0 0 0 0 0 -5.4752 -5.7658 4.9391 C 0 0 0 0 0 0 -5.0323 -5.5664 3.6135 C 0 0 0 0 0 0 -4.0329 -4.6135 3.3342 C 0 0 0 0 0 0 -3.4440 -4.2483 2.1306 N 0 0 0 0 0 0 -4.0664 -2.6689 -2.7819 C 0 0 0 0 0 0 -5.1195 -4.9784 -1.7267 H 0 0 0 0 0 0 -5.2663 -5.0288 -3.4759 H 0 0 0 0 0 0 -4.1790 -6.1358 -2.6571 H 0 0 0 0 0 0 -2.1822 -5.3028 -1.4877 H 0 0 0 0 0 0 -2.9766 -3.9745 -0.6858 H 0 0 0 0 0 0 -2.3255 -5.3932 -4.1259 H 0 0 0 0 0 0 -3.3124 -4.2068 -4.9449 H 0 0 0 0 0 0 1.3366 -2.7708 -5.1202 H 0 0 0 0 0 0 0.5060 -1.2375 -4.9963 H 0 0 0 0 0 0 2.4641 -0.2654 -3.7559 H 0 0 0 0 0 0 3.2980 -1.8162 -3.8620 H 0 0 0 0 0 0 5.9286 0.8091 -6.4581 H 0 0 0 0 0 0 5.2365 -0.5231 -7.3892 H 0 0 0 0 0 0 4.3853 1.0267 -7.2897 H 0 0 0 0 0 0 2.0530 -1.5099 -2.5235 H 0 0 0 0 0 0 0.1457 -3.7053 1.2925 H 0 0 0 0 0 0 -1.2504 -4.5686 0.7084 H 0 0 0 0 0 0 -2.4060 -2.0970 0.8113 H 0 0 0 0 0 0 -1.1533 -1.8113 1.9953 H 0 0 0 0 0 0 -3.5050 -3.4826 6.5576 H 0 0 0 0 0 0 -5.2735 -5.1764 7.0105 H 0 0 0 0 0 0 -6.2448 -6.4978 5.1464 H 0 0 0 0 0 0 -5.4603 -6.1412 2.8075 H 0 0 0 0 0 0 -3.3395 -1.8592 -2.8512 H 0 0 0 0 0 0 -4.7500 -2.5519 -3.6250 H 0 0 0 0 0 0 -4.6501 -2.4982 -1.8757 H 0 0 0 0 0 0 -0.4987 -3.1564 -0.6228 N 0 3 0 0 0 0 0.3650 -2.6225 -0.7809 H 0 0 0 0 0 0 1 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 2 29 1 0 0 0 3 34 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 56 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 9 2 0 0 0 6 8 1 0 0 0 6 7 2 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 11 1 0 0 0 9 10 1 0 0 0 10 44 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 15 1 0 0 0 15 16 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 56 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC03971705 > 57.7987 > 9.92833e-05 > 1 > ZINC03971705-1203 $$$$ ZINC03971731 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -3.6601 -0.1737 2.8247 C 0 0 0 0 0 0 -4.2247 1.2558 2.6315 C 0 0 0 0 0 0 -4.2085 1.9066 4.0326 C 0 0 0 0 0 0 -5.6780 1.0764 2.1410 C 0 0 0 0 0 0 -3.4034 2.1063 1.6196 C 0 0 0 0 0 0 -2.2740 1.5421 0.9825 C 0 0 0 0 0 0 -1.4781 2.2853 0.0920 C 0 0 0 0 0 0 -1.8417 3.6041 -0.2212 C 0 0 0 0 0 0 -2.9722 4.2220 0.3669 C 0 0 0 0 0 0 -3.7398 3.4564 1.2973 C 0 0 0 0 0 0 -4.8217 4.0328 1.8908 O 0 0 0 0 0 0 -3.3328 5.6897 -0.0040 C 0 0 0 0 0 0 -2.3613 6.3100 -1.0380 C 0 0 0 0 0 0 -4.7357 5.7636 -0.6493 C 0 0 0 0 0 0 -3.2615 6.6032 1.2411 C 0 0 0 0 0 0 -0.2680 1.7032 -0.5234 C 0 0 0 0 0 0 0.6680 1.0797 0.1087 N 0 0 0 0 0 0 0.6236 1.0186 1.4653 N 0 0 0 0 0 0 1.4591 0.3119 2.2406 C 0 0 0 0 0 0 2.4092 -0.3202 1.7795 O 0 0 0 0 0 0 1.1132 0.3685 3.6657 C 0 0 0 0 0 0 -0.0263 1.1132 4.1913 C 0 0 0 0 0 0 -0.2982 1.1062 5.5127 C 0 0 0 0 0 0 0.5279 0.3647 6.4682 C 0 0 0 0 0 0 0.2841 0.3512 7.6741 O 0 0 0 0 0 0 1.5868 -0.3107 5.9337 N 0 0 0 0 0 0 1.8682 -0.3081 4.5539 C 0 0 0 0 0 0 2.4716 -1.0793 6.8117 C 0 0 0 0 0 0 -2.6398 -0.1633 3.2096 H 0 0 0 0 0 0 -4.2550 -0.7409 3.5418 H 0 0 0 0 0 0 -3.6714 -0.7450 1.8955 H 0 0 0 0 0 0 -4.6990 2.8778 4.0550 H 0 0 0 0 0 0 -4.7258 1.2867 4.7654 H 0 0 0 0 0 0 -3.1886 2.0512 4.3882 H 0 0 0 0 0 0 -5.7045 0.6219 1.1502 H 0 0 0 0 0 0 -6.2484 0.4333 2.8117 H 0 0 0 0 0 0 -6.2236 2.0160 2.0797 H 0 0 0 0 0 0 -1.9826 0.5193 1.1596 H 0 0 0 0 0 0 -1.2099 4.1293 -0.9192 H 0 0 0 0 0 0 -4.9586 4.9158 1.5857 H 0 0 0 0 0 0 -2.3598 5.7571 -1.9785 H 0 0 0 0 0 0 -2.6412 7.3355 -1.2825 H 0 0 0 0 0 0 -1.3376 6.3510 -0.6630 H 0 0 0 0 0 0 -5.5447 5.4573 0.0099 H 0 0 0 0 0 0 -4.9714 6.7793 -0.9697 H 0 0 0 0 0 0 -4.7893 5.1276 -1.5341 H 0 0 0 0 0 0 -2.2704 6.5635 1.6951 H 0 0 0 0 0 0 -3.4529 7.6448 0.9794 H 0 0 0 0 0 0 -3.9769 6.3485 2.0197 H 0 0 0 0 0 0 -0.1557 1.8250 -1.6014 H 0 0 0 0 0 0 -0.1333 1.5258 1.8944 H 0 0 0 0 0 0 -0.6785 1.6859 3.5496 H 0 0 0 0 0 0 -1.1436 1.6607 5.8912 H 0 0 0 0 0 0 2.7303 -0.8929 4.2624 H 0 0 0 0 0 0 1.9089 -1.8596 7.3262 H 0 0 0 0 0 0 3.2896 -1.5604 6.2755 H 0 0 0 0 0 0 2.9118 -0.4293 7.5693 H 0 0 0 0 0 0 1 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 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 16 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M END > ZINC03971731 > 37.2496 > 8.65056e-05 > 1 > ZINC03971731-1204 $$$$ ZINC03971740 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 0.3249 -3.4149 -1.8918 C 0 0 0 0 0 0 0.6791 -1.9464 -2.0474 C 0 0 0 0 0 0 1.1843 -1.4905 -3.2823 C 0 0 0 0 0 0 1.5177 -0.1360 -3.4593 C 0 0 0 0 0 0 1.3584 0.7763 -2.3986 C 0 0 0 0 0 0 0.8697 0.3249 -1.1527 C 0 0 0 0 0 0 0.5088 -1.0334 -0.9773 C 0 0 0 0 0 0 -0.0567 -1.5059 0.3549 C 0 0 0 0 0 0 0.7315 1.2160 -0.1224 O 0 0 0 0 0 0 1.8765 1.2751 0.7274 C 0 0 0 0 0 0 1.5864 2.1755 1.9297 C 0 0 0 0 0 0 2.4625 2.3704 2.7712 O 0 0 0 0 0 0 0.3568 2.7072 1.9891 N 0 0 0 0 0 0 -0.0997 3.5123 2.9783 N 0 0 0 0 0 0 -1.3097 3.9332 2.8643 C 0 0 0 0 0 0 -1.9495 4.8067 3.8578 C 0 0 0 0 0 0 -1.2852 5.2221 5.0279 C 0 0 0 0 0 0 -1.9277 6.0517 5.9684 C 0 0 0 0 0 0 -3.2664 6.4766 5.7392 C 0 0 0 0 0 0 -3.9341 6.0819 4.5426 C 0 0 0 0 0 0 -3.2684 5.2418 3.6317 C 0 0 0 0 0 0 -5.2225 6.4221 4.1812 O 0 0 0 0 0 0 -5.6967 7.7123 4.5383 C 0 0 0 0 0 0 -1.1658 6.4311 7.1708 N 0 3 0 0 0 0 -0.6590 7.5513 7.2102 O 0 0 0 0 0 0 -0.9395 5.5494 7.9994 O 0 5 0 0 0 0 1.7141 2.2368 -2.6027 C 0 0 0 0 0 0 -0.7543 -3.5367 -1.7980 H 0 0 0 0 0 0 0.6552 -3.9973 -2.7521 H 0 0 0 0 0 0 0.8014 -3.8341 -1.0054 H 0 0 0 0 0 0 1.3144 -2.1775 -4.1058 H 0 0 0 0 0 0 1.8966 0.1987 -4.4137 H 0 0 0 0 0 0 -0.9218 -2.1510 0.2048 H 0 0 0 0 0 0 0.6997 -2.0621 0.9082 H 0 0 0 0 0 0 -0.3873 -0.6752 0.9780 H 0 0 0 0 0 0 2.1460 0.2826 1.0915 H 0 0 0 0 0 0 2.7347 1.6730 0.1850 H 0 0 0 0 0 0 -0.2870 2.4881 1.2423 H 0 0 0 0 0 0 -1.9086 3.6426 1.9996 H 0 0 0 0 0 0 -0.2726 4.9049 5.2282 H 0 0 0 0 0 0 -3.7971 4.9391 2.7414 H 0 0 0 0 0 0 -6.1485 7.7003 5.5304 H 0 0 0 0 0 0 -4.9066 8.4645 4.5120 H 0 0 0 0 0 0 -6.4682 8.0196 3.8338 H 0 0 0 0 0 0 2.6960 2.4488 -2.1799 H 0 0 0 0 0 0 1.7338 2.4945 -3.6616 H 0 0 0 0 0 0 0.9833 2.8834 -2.1160 H 0 0 0 0 0 0 -3.9056 7.2217 6.6939 O 0 5 0 0 0 0 1 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 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 10 11 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 38 1 0 0 0 14 15 2 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 24 1 0 0 0 19 20 2 0 0 0 19 48 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 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M CHG 3 24 1 26 -1 48 -1 M END > ZINC03971740 > 38.1422 > 5.38247e-05 > 1 > ZINC03971740-1205 $$$$ ZINC03971741 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -0.0346 8.4098 -1.7523 C 0 0 0 0 0 0 -0.2951 7.3727 -0.6738 C 0 0 0 0 0 0 -1.4573 6.5789 -0.7547 C 0 0 0 0 0 0 -1.7288 5.6110 0.2280 C 0 0 0 0 0 0 -0.8435 5.4308 1.3079 C 0 0 0 0 0 0 0.3181 6.2308 1.4030 C 0 0 0 0 0 0 0.6054 7.1927 0.4051 C 0 0 0 0 0 0 1.8721 8.0310 0.4986 C 0 0 0 0 0 0 1.1762 6.0571 2.4567 O 0 0 0 0 0 0 0.8589 6.8484 3.6058 C 0 0 0 0 0 0 1.0619 6.0072 4.8687 C 0 0 0 0 0 0 0.8215 6.4757 5.9796 O 0 0 0 0 0 0 1.4986 4.7583 4.6610 N 0 0 0 0 0 0 1.6325 3.7908 5.6052 N 0 0 0 0 0 0 1.9307 2.5939 5.2314 C 0 0 0 0 0 0 2.2049 2.1996 3.8348 C 0 0 0 0 0 0 3.3494 2.7254 3.1935 C 0 0 0 0 0 0 3.6279 2.4018 1.8542 C 0 0 0 0 0 0 2.7565 1.5597 1.1449 C 0 0 0 0 0 0 1.5976 1.0454 1.7595 C 0 0 0 0 0 0 1.3291 1.3400 3.1196 C 0 0 0 0 0 0 0.1361 0.7762 3.7670 N 0 3 0 0 0 0 0.3095 -0.0449 4.6611 O 0 0 0 0 0 0 -0.9599 1.1747 3.3880 O 0 5 0 0 0 0 0.7627 0.2412 1.0238 O 0 0 0 0 0 0 -0.1544 0.9655 0.2126 C 0 0 0 0 0 0 3.0384 1.2230 -0.1436 O 0 0 0 0 0 0 -1.1494 4.3813 2.3591 C 0 0 0 0 0 0 0.8226 8.1190 -2.3599 H 0 0 0 0 0 0 -0.8934 8.5193 -2.4149 H 0 0 0 0 0 0 0.1668 9.3852 -1.3089 H 0 0 0 0 0 0 -2.1498 6.7071 -1.5743 H 0 0 0 0 0 0 -2.6238 5.0111 0.1487 H 0 0 0 0 0 0 2.3667 8.1001 -0.4698 H 0 0 0 0 0 0 1.6303 9.0382 0.8375 H 0 0 0 0 0 0 2.5955 7.6049 1.1929 H 0 0 0 0 0 0 -0.1708 7.2117 3.5910 H 0 0 0 0 0 0 1.5133 7.7195 3.6416 H 0 0 0 0 0 0 1.6715 4.4973 3.6998 H 0 0 0 0 0 0 1.9699 1.8122 5.9915 H 0 0 0 0 0 0 4.0220 3.3798 3.7315 H 0 0 0 0 0 0 4.5107 2.7962 1.3708 H 0 0 0 0 0 0 0.3560 1.5211 -0.5749 H 0 0 0 0 0 0 -0.7442 1.6711 0.7989 H 0 0 0 0 0 0 -0.8464 0.2714 -0.2642 H 0 0 0 0 0 0 2.4384 0.5607 -0.4582 H 0 0 0 0 0 0 -1.4468 4.8545 3.2949 H 0 0 0 0 0 0 -1.9569 3.7204 2.0434 H 0 0 0 0 0 0 -0.2705 3.7670 2.5463 H 0 0 0 0 0 0 1 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 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 10 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 14 1 0 0 0 13 39 1 0 0 0 14 15 2 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 27 1 0 0 0 20 21 1 0 0 0 20 25 1 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 24 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 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 CHG 2 22 1 24 -1 M END > ZINC03971741 > 22.2121 > 0.000175197 > 1 > ZINC03971741-1206 $$$$ ZINC03971744 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 10.5226 1.0539 2.8097 C 0 0 0 0 0 0 10.7547 1.6505 1.4321 C 0 0 0 0 0 0 12.0003 2.2446 1.1485 C 0 0 0 0 0 0 12.2510 2.8000 -0.1175 C 0 0 0 0 0 0 11.2518 2.7885 -1.1098 C 0 0 0 0 0 0 9.9813 2.2279 -0.8230 C 0 0 0 0 0 0 9.7462 1.6223 0.4364 C 0 0 0 0 0 0 8.4055 0.9527 0.7096 C 0 0 0 0 0 0 8.9734 2.2355 -1.7583 O 0 0 0 0 0 0 8.4851 3.5332 -2.1188 C 0 0 0 0 0 0 6.9659 3.6086 -1.9432 C 0 0 0 0 0 0 6.3569 4.6089 -2.3251 O 0 0 0 0 0 0 6.3848 2.5511 -1.3646 N 0 0 0 0 0 0 5.0842 2.4572 -1.0063 N 0 0 0 0 0 0 4.7755 1.3969 -0.3424 C 0 0 0 0 0 0 3.4203 1.1130 0.1736 C 0 0 0 0 0 0 2.3594 1.9927 -0.1322 C 0 0 0 0 0 0 1.0588 1.7601 0.3571 C 0 0 0 0 0 0 0.8240 0.6218 1.1533 C 0 0 0 0 0 0 1.8519 -0.2859 1.4612 C 0 0 0 0 0 0 3.1711 -0.0311 0.9840 C 0 0 0 0 0 0 1.4707 -1.3537 2.2480 O 0 0 0 0 0 0 2.0702 -2.6146 1.9883 C 0 0 0 0 0 0 -0.0412 2.6898 0.0402 N 0 3 0 0 0 0 -1.1596 2.4484 0.4879 O 0 0 0 0 0 0 0.2004 3.6684 -0.6613 O 0 5 0 0 0 0 11.5742 3.3569 -2.4797 C 0 0 0 0 0 0 10.4722 -0.0335 2.7489 H 0 0 0 0 0 0 11.3249 1.3160 3.4993 H 0 0 0 0 0 0 9.5880 1.4212 3.2352 H 0 0 0 0 0 0 12.7766 2.2666 1.8992 H 0 0 0 0 0 0 13.2186 3.2327 -0.3239 H 0 0 0 0 0 0 8.4811 0.1443 1.4354 H 0 0 0 0 0 0 7.6861 1.6791 1.0885 H 0 0 0 0 0 0 8.0022 0.5022 -0.1966 H 0 0 0 0 0 0 8.7273 3.7316 -3.1628 H 0 0 0 0 0 0 8.9310 4.3301 -1.5206 H 0 0 0 0 0 0 6.9732 1.7753 -1.0947 H 0 0 0 0 0 0 5.5434 0.6517 -0.1301 H 0 0 0 0 0 0 2.5460 2.8628 -0.7438 H 0 0 0 0 0 0 -0.1655 0.4259 1.5358 H 0 0 0 0 0 0 1.3823 -3.4068 2.2801 H 0 0 0 0 0 0 2.3036 -2.7516 0.9311 H 0 0 0 0 0 0 2.9800 -2.7405 2.5754 H 0 0 0 0 0 0 11.2437 4.3930 -2.5493 H 0 0 0 0 0 0 12.6464 3.3269 -2.6730 H 0 0 0 0 0 0 11.0824 2.7789 -3.2625 H 0 0 0 0 0 0 4.2146 -0.8561 1.3243 O 0 5 0 0 0 0 1 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 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 10 11 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 38 1 0 0 0 14 15 2 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 24 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 48 1 0 0 0 22 23 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M CHG 3 24 1 26 -1 48 -1 M END > ZINC03971744 > -0.206407 > 0.000172917 > 1 > ZINC03971744-1207 $$$$ ZINC03972420 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -2.1993 4.8236 -3.3137 C 0 0 0 0 0 0 -0.8064 4.8124 -2.7069 C 0 0 0 0 0 0 0.3090 4.8135 -3.5699 C 0 0 0 0 0 0 1.6127 4.7865 -3.0464 C 0 0 0 0 0 0 1.8084 4.7587 -1.6556 C 0 0 0 0 0 0 0.7058 4.7672 -0.7770 C 0 0 0 0 0 0 -0.6154 4.7942 -1.3012 C 0 0 0 0 0 0 -1.8284 4.7993 -0.3760 C 0 0 0 0 0 0 0.9368 4.7210 0.5500 N 0 0 0 0 0 0 0.7958 3.4307 1.2241 C 0 0 0 0 0 0 2.1094 2.6959 1.5009 C 0 0 0 0 0 0 2.3854 1.6863 0.8544 O 0 0 0 0 0 0 2.8947 3.1937 2.4669 N 0 0 0 0 0 0 4.0716 2.6430 2.8638 N 0 0 0 0 0 0 4.7918 3.2758 3.7244 C 0 0 0 0 0 0 4.4276 4.5741 4.3215 C 0 0 0 0 0 0 3.6062 4.5567 5.4646 C 0 0 0 0 0 0 3.2116 5.7570 6.0748 C 0 0 0 0 0 0 3.6416 6.9937 5.5577 C 0 0 0 0 0 0 4.4827 7.0293 4.4149 C 0 0 0 0 0 0 4.8636 5.8142 3.7803 C 0 0 0 0 0 0 5.7305 5.8462 2.5200 C 0 0 0 0 0 0 4.9682 8.3634 3.8567 C 0 0 0 0 0 0 3.1742 8.2637 6.2477 C 0 0 0 0 0 0 1.6405 6.0160 1.4577 S 0 0 0 0 0 0 1.4279 5.6820 2.8724 O 0 0 0 0 0 0 2.9898 6.2153 0.9176 O 0 0 0 0 0 0 0.6048 7.4418 1.0223 C 0 0 0 0 0 0 -2.8070 4.0180 -2.9012 H 0 0 0 0 0 0 -2.6952 5.7735 -3.1137 H 0 0 0 0 0 0 -2.1631 4.6870 -4.3949 H 0 0 0 0 0 0 0.1722 4.8267 -4.6418 H 0 0 0 0 0 0 2.4650 4.7771 -3.7098 H 0 0 0 0 0 0 2.8149 4.7222 -1.2622 H 0 0 0 0 0 0 -2.2960 3.8147 -0.3729 H 0 0 0 0 0 0 -1.5774 5.0530 0.6527 H 0 0 0 0 0 0 -2.5662 5.5297 -0.7062 H 0 0 0 0 0 0 0.2638 3.5650 2.1656 H 0 0 0 0 0 0 0.1665 2.7669 0.6297 H 0 0 0 0 0 0 2.6323 4.0616 2.9251 H 0 0 0 0 0 0 5.7395 2.8332 4.0316 H 0 0 0 0 0 0 3.2653 3.6161 5.8731 H 0 0 0 0 0 0 2.5714 5.7197 6.9441 H 0 0 0 0 0 0 5.5375 6.7310 1.9152 H 0 0 0 0 0 0 6.7868 5.8339 2.7873 H 0 0 0 0 0 0 5.5346 5.0035 1.8575 H 0 0 0 0 0 0 4.3919 8.6263 2.9693 H 0 0 0 0 0 0 4.8863 9.1836 4.5670 H 0 0 0 0 0 0 6.0211 8.3079 3.5806 H 0 0 0 0 0 0 2.7096 8.9409 5.5307 H 0 0 0 0 0 0 2.4366 8.0490 7.0213 H 0 0 0 0 0 0 4.0145 8.7720 6.7208 H 0 0 0 0 0 0 -0.4208 7.2389 1.3179 H 0 0 0 0 0 0 0.9838 8.3114 1.5539 H 0 0 0 0 0 0 0.6683 7.6050 -0.0517 H 0 0 0 0 0 0 1 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 25 1 0 0 0 10 11 1 0 0 0 10 38 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 14 15 2 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 18 43 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC03972420 > -52.4532 > 7.06395e-05 > 1 > ZINC03972420-1208 $$$$ ZINC03972568 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 11.4612 -6.0233 0.0358 C 0 0 0 0 0 0 10.5808 -5.0857 -0.5657 O 0 0 0 0 0 0 9.6679 -4.4423 0.2408 C 0 0 0 0 0 0 8.8125 -3.5115 -0.3788 C 0 0 0 0 0 0 7.8487 -2.8073 0.3686 C 0 0 0 0 0 0 7.7177 -3.0195 1.7595 C 0 0 0 0 0 0 8.5755 -3.9534 2.3812 C 0 0 0 0 0 0 9.5406 -4.6584 1.6347 C 0 0 0 0 0 0 6.7125 -2.2928 2.5521 C 0 0 0 0 0 0 6.4114 -2.4359 3.9416 C 0 0 0 0 0 0 5.4055 -1.5385 4.1468 C 0 0 0 0 0 0 5.1473 -0.8996 2.9580 N 0 0 0 0 0 0 4.4986 -0.1410 2.8036 H 0 0 0 0 0 0 5.9424 -1.3661 1.9754 N 0 0 0 0 0 0 4.7159 -1.3177 5.4372 C 0 0 0 0 0 0 5.2153 -1.7042 6.4928 O 0 0 0 0 0 0 3.5040 -0.7485 5.3547 N 0 0 0 0 0 0 2.6807 -0.5195 6.4105 N 0 0 0 0 0 0 1.4626 -0.1427 6.2071 C 0 0 0 0 0 0 0.7800 -0.0514 4.8960 C 0 0 0 0 0 0 0.8941 -1.1006 3.9568 C 0 0 0 0 0 0 0.2723 -1.0210 2.6902 C 0 0 0 0 0 0 -0.5092 0.1105 2.3737 C 0 0 0 0 0 0 -0.6536 1.1478 3.3278 C 0 0 0 0 0 0 -0.0157 1.0789 4.5918 C 0 0 0 0 0 0 -0.1197 2.0713 5.5479 O 0 0 0 0 0 0 -0.9329 3.2046 5.2776 C 0 0 0 0 0 0 -1.0941 0.1311 1.1242 O 0 0 0 0 0 0 -1.9123 1.2351 0.7681 C 0 0 0 0 0 0 0.3812 -2.0010 1.7260 O 0 0 0 0 0 0 1.2782 -3.0804 1.9470 C 0 0 0 0 0 0 12.0905 -5.5512 0.7914 H 0 0 0 0 0 0 10.9133 -6.8519 0.4865 H 0 0 0 0 0 0 12.1188 -6.4396 -0.7271 H 0 0 0 0 0 0 8.8977 -3.3354 -1.4410 H 0 0 0 0 0 0 7.2062 -2.0988 -0.1339 H 0 0 0 0 0 0 8.5013 -4.1360 3.4423 H 0 0 0 0 0 0 10.1719 -5.3599 2.1574 H 0 0 0 0 0 0 6.8506 -3.0921 4.6778 H 0 0 0 0 0 0 3.1210 -0.5225 4.4525 H 0 0 0 0 0 0 0.8765 0.1473 7.0803 H 0 0 0 0 0 0 1.4596 -1.9773 4.2334 H 0 0 0 0 0 0 -1.2549 2.0063 3.0825 H 0 0 0 0 0 0 -0.9154 3.8720 6.1392 H 0 0 0 0 0 0 -0.5619 3.7671 4.4198 H 0 0 0 0 0 0 -1.9715 2.9196 5.1044 H 0 0 0 0 0 0 -1.3459 2.1672 0.7649 H 0 0 0 0 0 0 -2.7677 1.3308 1.4382 H 0 0 0 0 0 0 -2.2998 1.0830 -0.2392 H 0 0 0 0 0 0 1.3005 -3.7147 1.0609 H 0 0 0 0 0 0 2.2958 -2.7283 2.1239 H 0 0 0 0 0 0 0.9573 -3.6999 2.7854 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 14 2 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 15 1 0 0 0 12 13 1 0 0 0 12 14 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 19 20 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 30 1 0 0 0 23 24 2 0 0 0 23 28 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 44 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 29 47 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 30 31 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03972568 > 42.3623 > 0.000106807 > 1 > ZINC03972568-1209 $$$$ ZINC03973212 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 0.6552 -1.9217 -1.9319 C 0 0 0 0 0 0 1.2517 -3.1691 -1.2838 C 0 0 0 0 0 0 0.5968 -4.4327 -1.4285 C 0 0 0 0 0 0 1.2492 -5.6292 -1.0006 C 0 0 0 0 0 0 3.1219 -4.3715 -0.3007 C 0 0 0 0 0 0 2.5111 -3.1539 -0.6166 C 0 0 0 0 0 0 3.4782 -2.1073 -0.1830 C 0 0 0 0 0 0 3.3693 -0.7663 -0.0396 C 0 0 0 0 0 0 2.1779 0.0873 -0.0697 C 0 0 0 0 0 0 1.0601 -0.2344 0.7285 C 0 0 0 0 0 0 -0.0650 0.6089 0.7431 C 0 0 0 0 0 0 -0.0730 1.7875 -0.0252 C 0 0 0 0 0 0 1.0531 2.1424 -0.8081 C 0 0 0 0 0 0 2.1753 1.2818 -0.8294 C 0 0 0 0 0 0 3.2893 1.6553 -1.5433 O 0 0 0 0 0 0 3.4806 1.0172 -2.8009 C 0 0 0 0 0 0 2.5118 1.5759 -3.8532 C 0 0 0 0 0 0 4.9410 1.2536 -3.1961 C 0 0 0 0 0 0 1.1268 3.2916 -1.5661 O 0 0 0 0 0 0 0.0748 4.2397 -1.4644 C 0 0 0 0 0 0 4.6928 -2.8125 0.2131 C 0 0 0 0 0 0 4.4762 -4.1380 0.1820 C 0 0 0 0 0 0 5.4181 -5.1551 0.5146 C 0 0 0 0 0 0 6.1137 -6.0433 0.7623 N 0 0 0 0 0 0 5.9953 -2.1498 0.6324 C 0 0 0 0 0 0 0.7119 -6.8619 -1.1064 N 0 0 0 0 0 0 -0.7336 -4.5110 -2.0271 C 0 0 0 0 0 0 -1.7841 -4.5840 -2.4985 N 0 0 0 0 0 0 -0.1198 -1.4776 -1.3084 H 0 0 0 0 0 0 1.4182 -1.1808 -2.1496 H 0 0 0 0 0 0 0.2069 -2.1453 -2.9003 H 0 0 0 0 0 0 4.2383 -0.2264 0.3111 H 0 0 0 0 0 0 1.0686 -1.1177 1.3500 H 0 0 0 0 0 0 -0.9193 0.3658 1.3591 H 0 0 0 0 0 0 -0.9495 2.4163 0.0178 H 0 0 0 0 0 0 3.3294 -0.0579 -2.7114 H 0 0 0 0 0 0 1.4742 1.3670 -3.5941 H 0 0 0 0 0 0 2.6160 2.6580 -3.9426 H 0 0 0 0 0 0 2.6994 1.1409 -4.8349 H 0 0 0 0 0 0 5.6188 0.8463 -2.4457 H 0 0 0 0 0 0 5.1769 0.7819 -4.1501 H 0 0 0 0 0 0 5.1541 2.3193 -3.2885 H 0 0 0 0 0 0 0.3162 5.1099 -2.0748 H 0 0 0 0 0 0 -0.8671 3.8312 -1.8326 H 0 0 0 0 0 0 -0.0555 4.5843 -0.4376 H 0 0 0 0 0 0 5.8722 -1.6362 1.5868 H 0 0 0 0 0 0 6.8061 -2.8711 0.7427 H 0 0 0 0 0 0 6.3078 -1.4155 -0.1114 H 0 0 0 0 0 0 1.1822 -7.7047 -0.8060 H 0 0 0 0 0 0 -0.2151 -7.0112 -1.4901 H 0 0 0 0 0 0 2.4958 -5.5541 -0.4816 N 0 3 0 0 0 0 3.0025 -6.4020 -0.2109 H 0 0 0 0 0 0 1 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 27 1 0 0 0 4 26 1 0 0 0 4 51 1 0 0 0 5 22 1 0 0 0 5 6 1 0 0 0 5 51 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 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 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 36 1 0 0 0 17 37 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 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 20 45 1 0 0 0 21 22 2 0 0 0 21 25 1 0 0 0 22 23 1 0 0 0 23 24 3 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 3 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03973212 > 97.4479 > 9.14871e-05 > 1 > ZINC03973212-1210 $$$$ ZINC03974505 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 4.9456 -5.6187 -8.2010 C 0 0 0 0 0 0 4.5659 -4.3435 -7.4768 C 0 0 0 0 0 0 3.3144 -3.7334 -7.7131 C 0 0 0 0 0 0 2.9743 -2.5396 -7.0460 C 0 0 0 0 0 0 3.8879 -1.9607 -6.1435 C 0 0 0 0 0 0 5.1362 -2.5653 -5.9012 C 0 0 0 0 0 0 5.4743 -3.7594 -6.5685 C 0 0 0 0 0 0 3.4593 -0.4408 -5.2971 S 0 0 0 0 0 0 4.6917 0.2229 -4.8465 O 0 0 0 0 0 0 2.4709 0.2757 -6.1155 O 0 0 0 0 0 0 2.6230 -0.9958 -3.8966 N 0 0 2 0 0 0 3.2827 -1.7497 -2.9106 N 0 0 0 0 0 0 2.9909 -3.0083 -2.8755 C 0 0 0 0 0 0 1.9910 -3.7248 -3.6982 C 0 0 0 0 0 0 2.4195 -4.8908 -4.3613 C 0 0 0 0 0 0 1.5582 -5.6285 -5.1942 C 0 0 0 0 0 0 0.2223 -5.1562 -5.3670 C 0 0 0 0 0 0 -0.2567 -4.0062 -4.6643 C 0 0 0 0 0 0 0.6418 -3.3070 -3.8277 C 0 0 0 0 0 0 0.1756 -2.2115 -3.1482 O 0 0 0 0 0 0 -1.7159 -3.5878 -4.8488 C 0 0 0 0 0 0 -2.6165 -4.6360 -5.4762 C 0 0 0 0 0 0 -1.8831 -5.2012 -6.6689 C 0 0 0 0 0 0 -0.6784 -5.8868 -6.2321 N 0 0 0 0 0 0 -0.1008 -6.8519 -7.1534 C 0 0 0 0 0 0 0.8632 -7.7608 -6.4274 C 0 0 0 0 0 0 1.9994 -6.8905 -5.9276 C 0 0 0 0 0 0 5.8189 -5.4483 -8.8313 H 0 0 0 0 0 0 5.1869 -6.4050 -7.4853 H 0 0 0 0 0 0 4.1341 -5.9748 -8.8365 H 0 0 0 0 0 0 2.6100 -4.1728 -8.4051 H 0 0 0 0 0 0 2.0208 -2.0633 -7.2236 H 0 0 0 0 0 0 5.8243 -2.1043 -5.2067 H 0 0 0 0 0 0 6.4357 -4.2185 -6.3863 H 0 0 0 0 0 0 1.6946 -1.3534 -4.1386 H 0 0 0 0 0 0 3.5575 -3.6233 -2.1752 H 0 0 0 0 0 0 3.4421 -5.2222 -4.2515 H 0 0 0 0 0 0 0.7421 -1.9205 -2.4426 H 0 0 0 0 0 0 -2.1270 -3.2933 -3.8831 H 0 0 0 0 0 0 -1.7158 -2.6899 -5.4671 H 0 0 0 0 0 0 -2.8322 -5.4319 -4.7618 H 0 0 0 0 0 0 -3.5712 -4.1977 -5.7677 H 0 0 0 0 0 0 -2.5334 -5.9013 -7.1952 H 0 0 0 0 0 0 -1.6250 -4.4125 -7.3777 H 0 0 0 0 0 0 -0.8968 -7.4510 -7.5978 H 0 0 0 0 0 0 0.3969 -6.3284 -7.9714 H 0 0 0 0 0 0 1.2385 -8.5449 -7.0855 H 0 0 0 0 0 0 0.3585 -8.2520 -5.5941 H 0 0 0 0 0 0 2.6125 -6.5789 -6.7722 H 0 0 0 0 0 0 2.6468 -7.4750 -5.2738 H 0 0 0 0 0 0 1 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 13 2 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 27 1 0 0 0 16 17 1 0 0 0 17 24 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 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 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 27 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC03974505 > 45.0464 > 8.75183e-05 > 1 > 11_S_8_12_35 > 11_S_8_12_35 > ZINC03974505-1211 $$$$ ZINC03976040 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.3003 3.6020 -2.6379 C 0 0 0 0 0 0 1.0229 2.8643 -2.3510 C 0 0 0 0 0 0 -0.1070 2.6197 -3.1828 C 0 0 0 0 0 0 -0.9947 1.8983 -2.4277 C 0 0 0 0 0 0 -0.3822 1.7549 -1.1908 N 0 0 0 0 0 0 0.8400 2.3388 -1.1491 N 0 0 0 0 0 0 -0.8806 1.1109 0.0150 C 0 0 0 0 0 0 -1.8489 2.0227 0.7566 C 0 0 0 0 0 0 -1.3396 3.1777 1.3876 C 0 0 0 0 0 0 -2.1906 4.0531 2.0883 C 0 0 0 0 0 0 -3.5735 3.7737 2.1309 C 0 0 0 0 0 0 -4.0894 2.6234 1.5050 C 0 0 0 0 0 0 -3.2327 1.7314 0.8126 C 0 0 0 0 0 0 -3.6769 0.5913 0.1772 O 0 0 0 0 0 0 -5.0622 0.2802 0.2298 C 0 0 0 0 0 0 -1.6195 5.2501 2.7350 C 0 0 0 0 0 0 -1.8514 5.6386 3.9428 N 0 0 0 0 0 0 -2.5862 4.8523 4.7718 N 0 0 0 0 0 0 -2.9856 5.1990 6.0046 C 0 0 0 0 0 0 -2.7848 6.3090 6.4968 O 0 0 0 0 0 0 -3.7686 4.1693 6.7254 C 0 0 0 0 0 0 -4.6456 4.3854 7.7443 C 0 0 0 0 0 0 -5.1183 3.1159 8.0502 C 0 0 0 0 0 0 -4.6149 2.1307 7.3237 N 0 0 0 0 0 0 -3.7619 2.7998 6.4997 N 0 0 0 0 0 0 -3.1656 2.3109 5.8481 H 0 0 0 0 0 0 -6.1093 3.1056 9.1513 C 0 0 0 0 0 0 -6.1187 4.6098 9.5849 C 0 0 0 0 0 0 -5.2455 5.4479 8.5919 C 0 0 0 0 0 0 -2.3533 1.3367 -2.7218 C 0 0 0 0 0 0 -0.2791 3.0705 -4.5752 N 0 3 0 0 0 0 -1.3845 2.9540 -5.0921 O 0 0 0 0 0 0 0.6917 3.5489 -5.1506 O 0 5 0 0 0 0 2.8661 3.1082 -3.4278 H 0 0 0 0 0 0 2.0975 4.6225 -2.9623 H 0 0 0 0 0 0 2.9409 3.6565 -1.7572 H 0 0 0 0 0 0 -1.3296 0.1537 -0.2468 H 0 0 0 0 0 0 -0.0397 0.8767 0.6695 H 0 0 0 0 0 0 -0.2795 3.3864 1.3276 H 0 0 0 0 0 0 -4.2511 4.4515 2.6320 H 0 0 0 0 0 0 -5.1538 2.4541 1.5651 H 0 0 0 0 0 0 -5.4008 0.1353 1.2567 H 0 0 0 0 0 0 -5.6637 1.0567 -0.2448 H 0 0 0 0 0 0 -5.2421 -0.6497 -0.3095 H 0 0 0 0 0 0 -0.9331 5.8499 2.1358 H 0 0 0 0 0 0 -2.8631 3.9621 4.3928 H 0 0 0 0 0 0 -7.0865 2.7854 8.7901 H 0 0 0 0 0 0 -5.8037 2.4458 9.9635 H 0 0 0 0 0 0 -7.1335 5.0014 9.6573 H 0 0 0 0 0 0 -5.6837 4.6877 10.5820 H 0 0 0 0 0 0 -5.8606 6.1318 8.0063 H 0 0 0 0 0 0 -4.4933 6.0396 9.1152 H 0 0 0 0 0 0 -3.1323 2.0306 -2.4060 H 0 0 0 0 0 0 -2.4868 1.1383 -3.7842 H 0 0 0 0 0 0 -2.5156 0.3911 -2.2067 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 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 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 16 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 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 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 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 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03976040 > 56.9698 > 7.58533e-05 > 1 > ZINC03976040-1212 $$$$ ZINC03976040 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 2.3976 3.6901 -2.5742 C 0 0 0 0 0 0 1.1582 2.8892 -2.2910 C 0 0 0 0 0 0 0.0526 2.5734 -3.1314 C 0 0 0 0 0 0 -0.8043 1.8165 -2.3753 C 0 0 0 0 0 0 -0.1997 1.7233 -1.1298 N 0 0 0 0 0 0 0.9904 2.3701 -1.0842 N 0 0 0 0 0 0 -0.6780 1.0699 0.0793 C 0 0 0 0 0 0 -1.7277 1.9223 0.7794 C 0 0 0 0 0 0 -1.3208 3.1284 1.3887 C 0 0 0 0 0 0 -2.2478 3.9540 2.0536 C 0 0 0 0 0 0 -3.6058 3.5681 2.0799 C 0 0 0 0 0 0 -4.0198 2.3656 1.4769 C 0 0 0 0 0 0 -3.0854 1.5256 0.8212 C 0 0 0 0 0 0 -3.4300 0.3393 0.2082 O 0 0 0 0 0 0 -4.7866 -0.0789 0.2562 C 0 0 0 0 0 0 -1.7733 5.2126 2.6635 C 0 0 0 0 0 0 -2.1072 5.6808 3.8181 N 0 0 0 0 0 0 -2.8811 4.9369 4.6513 N 0 0 0 0 0 0 -3.3600 5.3318 5.8361 C 0 0 0 0 0 0 -3.1422 6.4288 6.3545 O 0 0 0 0 0 0 -4.2135 4.2800 6.4908 C 0 0 0 0 0 0 -4.7771 4.4545 7.7876 C 0 0 0 0 0 0 -5.4551 3.3307 8.0238 C 0 0 0 0 0 0 -5.3304 2.4971 6.9423 N 0 0 0 0 0 0 -4.5615 3.0829 5.9843 N 0 0 0 0 0 0 -5.7339 1.5751 6.8384 H 0 0 0 0 0 0 -6.1324 3.2766 9.3291 C 0 0 0 0 0 0 -5.7473 4.6631 9.9394 C 0 0 0 0 0 0 -4.8503 5.4293 8.9092 C 0 0 0 0 0 0 -2.1275 1.1788 -2.6746 C 0 0 0 0 0 0 -0.1266 2.9947 -4.5320 N 0 3 0 0 0 0 -1.2173 2.8106 -5.0606 O 0 0 0 0 0 0 0.8241 3.5165 -5.1036 O 0 5 0 0 0 0 2.9987 3.2164 -3.3502 H 0 0 0 0 0 0 2.1444 4.6937 -2.9157 H 0 0 0 0 0 0 3.0235 3.7914 -1.6870 H 0 0 0 0 0 0 -1.0498 0.0774 -0.1716 H 0 0 0 0 0 0 0.1615 0.9119 0.7581 H 0 0 0 0 0 0 -0.2790 3.4160 1.3410 H 0 0 0 0 0 0 -4.3448 4.1991 2.5534 H 0 0 0 0 0 0 -5.0682 2.1158 1.5295 H 0 0 0 0 0 0 -5.1242 -0.2228 1.2835 H 0 0 0 0 0 0 -5.4418 0.6350 -0.2449 H 0 0 0 0 0 0 -4.8863 -1.0340 -0.2593 H 0 0 0 0 0 0 -1.0608 5.7952 2.0782 H 0 0 0 0 0 0 -3.1317 4.0028 4.3548 H 0 0 0 0 0 0 -7.2109 3.1710 9.2097 H 0 0 0 0 0 0 -5.7585 2.4494 9.9330 H 0 0 0 0 0 0 -6.6435 5.2423 10.1640 H 0 0 0 0 0 0 -5.2132 4.5302 10.8808 H 0 0 0 0 0 0 -5.3054 6.3723 8.6039 H 0 0 0 0 0 0 -3.8662 5.6533 9.3225 H 0 0 0 0 0 0 -2.9459 1.8298 -2.3673 H 0 0 0 0 0 0 -2.2434 0.9665 -3.7363 H 0 0 0 0 0 0 -2.2393 0.2289 -2.1539 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 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 30 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 37 1 0 0 0 7 38 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 16 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 15 42 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 25 2 0 0 0 22 29 1 0 0 0 22 23 2 0 0 0 23 27 1 0 0 0 23 24 1 0 0 0 24 26 1 0 0 0 24 25 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 32 2 0 0 0 31 33 1 0 0 0 M CHG 2 31 1 33 -1 M END > ZINC03976040 > 70.6425 > 5.20367e-05 > 1 > ZINC03976040-1213 $$$$ ZINC03976116 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -8.4072 3.3393 7.7464 C 0 0 0 0 0 0 -9.3706 3.0097 6.7580 O 0 0 0 0 0 0 -8.9345 2.7594 5.4726 C 0 0 0 0 0 0 -7.5907 2.9112 5.0524 C 0 0 0 0 0 0 -7.2125 2.6480 3.7207 C 0 0 0 0 0 0 -8.1949 2.2335 2.7977 C 0 0 0 0 0 0 -9.5415 2.0575 3.1957 C 0 0 0 0 0 0 -9.9011 2.3375 4.5335 C 0 0 0 0 0 0 -11.1997 2.1756 4.9428 O 0 0 0 0 0 0 -12.0311 3.2741 4.6115 C 0 0 0 0 0 0 -10.5367 1.6338 2.3392 O 0 0 0 0 0 0 -10.1449 1.0196 1.1203 C 0 0 0 0 0 0 -5.7998 2.8370 3.3414 C 0 0 0 0 0 0 -4.9873 2.0818 2.5674 C 0 0 0 0 0 0 -5.2662 0.7724 1.9782 C 0 0 0 0 0 0 -6.2928 0.1089 2.0812 O 0 0 0 0 0 0 -4.2315 0.3130 1.2757 N 0 0 0 0 0 0 -3.0793 1.0506 1.2032 C 0 0 0 0 0 0 -2.0782 0.6036 0.5215 N 0 0 0 0 0 0 -0.9436 1.4113 0.5019 C 0 0 0 0 0 0 0.0364 1.2922 1.5095 C 0 0 0 0 0 0 1.1838 2.1084 1.4836 C 0 0 0 0 0 0 1.3775 3.0484 0.4460 C 0 0 0 0 0 0 0.3984 3.1511 -0.5717 C 0 0 0 0 0 0 -0.7497 2.3354 -0.5456 C 0 0 0 0 0 0 2.6053 3.8965 0.4499 C 0 0 0 0 0 0 3.4715 3.8359 1.3242 O 0 0 0 0 0 0 2.6692 4.7372 -0.5987 O 0 0 0 0 0 0 3.7844 5.6015 -0.7256 C 0 0 0 0 0 0 -3.3342 2.5532 2.1694 S 0 0 0 0 0 0 -7.6615 2.5506 7.8559 H 0 0 0 0 0 0 -7.9085 4.2819 7.5177 H 0 0 0 0 0 0 -8.9062 3.4561 8.7084 H 0 0 0 0 0 0 -6.8272 3.2317 5.7436 H 0 0 0 0 0 0 -7.8992 2.0560 1.7763 H 0 0 0 0 0 0 -13.0349 3.1008 4.9988 H 0 0 0 0 0 0 -11.6553 4.1978 5.0539 H 0 0 0 0 0 0 -12.1076 3.4096 3.5321 H 0 0 0 0 0 0 -9.7195 1.7472 0.4285 H 0 0 0 0 0 0 -9.4252 0.2163 1.2877 H 0 0 0 0 0 0 -11.0206 0.5828 0.6406 H 0 0 0 0 0 0 -5.3818 3.7691 3.6925 H 0 0 0 0 0 0 -4.2962 -0.5822 0.8210 H 0 0 0 0 0 0 -0.0874 0.5742 2.3076 H 0 0 0 0 0 0 1.9224 2.0060 2.2666 H 0 0 0 0 0 0 0.5175 3.8522 -1.3850 H 0 0 0 0 0 0 -1.4826 2.4227 -1.3349 H 0 0 0 0 0 0 3.8586 6.2687 0.1342 H 0 0 0 0 0 0 4.7108 5.0311 -0.8044 H 0 0 0 0 0 0 3.6821 6.2115 -1.6229 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 13 1 0 0 0 6 7 2 0 0 0 6 35 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 30 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 43 1 0 0 0 18 19 2 0 0 0 18 30 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 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03976116 > 12.2027 > 0.000102567 > 1 > ZINC03976116-1214 $$$$ ZINC03976118 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -7.2466 1.2984 -1.6666 C 0 0 0 0 0 0 -7.2980 2.4168 -0.7942 O 0 0 0 0 0 0 -6.1436 2.7925 -0.1374 C 0 0 0 0 0 0 -4.9133 2.1000 -0.2459 C 0 0 0 0 0 0 -3.7705 2.5339 0.4556 C 0 0 0 0 0 0 -3.8635 3.6774 1.2779 C 0 0 0 0 0 0 -5.0799 4.3911 1.3992 C 0 0 0 0 0 0 -6.2127 3.9355 0.6892 C 0 0 0 0 0 0 -7.3937 4.6236 0.7894 O 0 0 0 0 0 0 -8.2096 4.1707 1.8553 C 0 0 0 0 0 0 -5.2348 5.5144 2.1862 O 0 0 0 0 0 0 -4.0834 6.0736 2.8001 C 0 0 0 0 0 0 -2.5135 1.7852 0.2730 C 0 0 0 0 0 0 -1.2488 2.2600 0.2636 C 0 0 0 0 0 0 -0.0927 1.3888 0.1092 C 0 0 0 0 0 0 -0.1185 0.1659 -0.0017 O 0 0 0 0 0 0 1.0529 2.0693 0.0992 N 0 0 0 0 0 0 1.0268 3.4350 0.2207 C 0 0 0 0 0 0 2.1349 4.0976 0.2215 N 0 0 0 0 0 0 2.0150 5.4787 0.3570 C 0 0 0 0 0 0 1.8829 6.2987 -0.7832 C 0 0 0 0 0 0 1.7573 7.6949 -0.6447 C 0 0 0 0 0 0 1.7721 8.2952 0.6375 C 0 0 0 0 0 0 1.9234 7.4684 1.7739 C 0 0 0 0 0 0 2.0494 6.0725 1.6358 C 0 0 0 0 0 0 1.6382 9.7699 0.8212 C 0 0 0 0 0 0 1.6395 10.3210 1.9234 O 0 0 0 0 0 0 1.5126 10.4371 -0.3403 O 0 0 0 0 0 0 1.3761 11.8470 -0.3175 C 0 0 0 0 0 0 -0.7020 3.9389 0.3562 S 0 0 0 0 0 0 -8.2279 1.1498 -2.1170 H 0 0 0 0 0 0 -6.5333 1.4566 -2.4766 H 0 0 0 0 0 0 -6.9894 0.3849 -1.1290 H 0 0 0 0 0 0 -4.8228 1.2273 -0.8738 H 0 0 0 0 0 0 -2.9956 3.9875 1.8346 H 0 0 0 0 0 0 -7.7086 4.2916 2.8168 H 0 0 0 0 0 0 -9.1314 4.7514 1.8816 H 0 0 0 0 0 0 -8.4772 3.1206 1.7295 H 0 0 0 0 0 0 -3.6584 5.3952 3.5408 H 0 0 0 0 0 0 -3.3209 6.3302 2.0631 H 0 0 0 0 0 0 -4.3628 6.9914 3.3174 H 0 0 0 0 0 0 -2.6394 0.7137 0.1845 H 0 0 0 0 0 0 1.9263 1.5794 0.0016 H 0 0 0 0 0 0 1.8744 5.8592 -1.7704 H 0 0 0 0 0 0 1.6518 8.2964 -1.5359 H 0 0 0 0 0 0 1.9471 7.9056 2.7625 H 0 0 0 0 0 0 2.1706 5.4596 2.5175 H 0 0 0 0 0 0 1.2864 12.2285 -1.3344 H 0 0 0 0 0 0 0.4847 12.1420 0.2378 H 0 0 0 0 0 0 2.2457 12.3139 0.1469 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 13 1 0 0 0 6 7 2 0 0 0 6 35 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 36 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 30 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 43 1 0 0 0 18 19 2 0 0 0 18 30 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 26 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03976118 > 7.72693 > 8.78568e-05 > 1 > ZINC03976118-1215 $$$$ ZINC03976184 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.5970 -7.2094 0.3539 C 0 0 0 0 0 0 -0.9671 -6.1284 1.2365 C 0 0 0 0 0 0 -1.4185 -4.8548 0.8086 O 0 0 0 0 0 0 -0.9708 -3.7532 1.4438 C 0 0 0 0 0 0 -0.1734 -3.7661 2.3802 O 0 0 0 0 0 0 -1.5176 -2.5129 0.8819 C 0 0 0 0 0 0 -1.3560 -1.1884 1.2129 C 0 0 0 0 0 0 -2.1432 -0.4527 0.2618 C 0 0 0 0 0 0 -2.7853 -1.3152 -0.5845 C 0 0 0 0 0 0 -2.3837 -2.5733 -0.1922 N 0 0 0 0 0 0 -2.6706 -3.4502 -0.6084 H 0 0 0 0 0 0 -3.7206 -1.1048 -1.7316 C 0 0 0 0 0 0 -2.2705 1.0185 0.1643 C 0 0 0 0 0 0 -1.2822 1.8326 0.0159 N 0 0 0 0 0 0 -0.0384 1.3038 -0.0677 N 0 0 0 0 0 0 1.0832 1.9736 -0.3618 C 0 0 0 0 0 0 1.1178 3.1810 -0.5964 O 0 0 0 0 0 0 2.3452 1.1553 -0.3152 C 0 0 0 0 0 0 2.3169 -0.2513 -0.4657 C 0 0 0 0 0 0 3.5097 -1.0094 -0.4057 C 0 0 0 0 0 0 4.7408 -0.3408 -0.2289 C 0 0 0 0 0 0 4.7946 1.0663 -0.1038 C 0 0 0 0 0 0 3.5866 1.8032 -0.1426 C 0 0 0 0 0 0 6.0379 1.6433 0.0569 O 0 0 0 0 0 0 6.1245 3.0600 0.0909 C 0 0 0 0 0 0 5.8972 -1.0764 -0.1940 O 0 0 0 0 0 0 6.3530 -1.3370 1.1223 C 0 0 0 0 0 0 3.5430 -2.3844 -0.5132 O 0 0 0 0 0 0 2.3254 -3.0977 -0.3599 C 0 0 0 0 0 0 -0.5289 -0.6460 2.3583 C 0 0 0 0 0 0 -1.2659 -8.2012 0.6624 H 0 0 0 0 0 0 -2.6849 -7.1858 0.4197 H 0 0 0 0 0 0 -1.3182 -7.0752 -0.6915 H 0 0 0 0 0 0 0.1211 -6.1773 1.1721 H 0 0 0 0 0 0 -1.2415 -6.2868 2.2806 H 0 0 0 0 0 0 -3.3015 -0.3965 -2.4472 H 0 0 0 0 0 0 -3.9209 -2.0353 -2.2634 H 0 0 0 0 0 0 -4.6737 -0.7050 -1.3842 H 0 0 0 0 0 0 -3.2785 1.4337 0.1866 H 0 0 0 0 0 0 0.0055 0.3125 0.1166 H 0 0 0 0 0 0 1.3750 -0.7483 -0.6342 H 0 0 0 0 0 0 3.5864 2.8787 -0.0439 H 0 0 0 0 0 0 7.1707 3.3537 0.1736 H 0 0 0 0 0 0 5.7283 3.5067 -0.8222 H 0 0 0 0 0 0 5.5982 3.4707 0.9535 H 0 0 0 0 0 0 7.2510 -1.9530 1.0815 H 0 0 0 0 0 0 6.6024 -0.4162 1.6508 H 0 0 0 0 0 0 5.6006 -1.8776 1.6983 H 0 0 0 0 0 0 1.8164 -2.8201 0.5640 H 0 0 0 0 0 0 1.6568 -2.9336 -1.2056 H 0 0 0 0 0 0 2.5371 -4.1656 -0.3103 H 0 0 0 0 0 0 -0.7376 -1.2031 3.2721 H 0 0 0 0 0 0 0.5355 -0.7401 2.1418 H 0 0 0 0 0 0 -0.7517 0.4027 2.5557 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 10 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 8 13 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 12 36 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 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 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 28 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 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 25 45 1 0 0 0 26 27 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 27 48 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 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03976184 > 28.5974 > 9.69939e-05 > 1 > ZINC03976184-1216 $$$$ ZINC03979685 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 2.9209 0.5485 1.4600 C 0 0 0 0 0 0 2.5991 1.9100 1.6982 O 0 0 0 0 0 0 1.3319 2.3549 1.3836 C 0 0 0 0 0 0 0.3306 1.5267 0.8130 C 0 0 0 0 0 0 -0.9441 2.0406 0.5079 C 0 0 0 0 0 0 -1.2257 3.3939 0.7833 C 0 0 0 0 0 0 -0.2371 4.2291 1.3512 C 0 0 0 0 0 0 1.0478 3.7155 1.6510 C 0 0 0 0 0 0 2.0616 4.4781 2.1966 O 0 0 0 0 0 0 1.8167 5.8560 2.4480 C 0 0 0 0 0 0 -2.5509 3.9726 0.4483 C 0 0 0 0 0 0 -2.6427 5.2487 0.2834 N 0 0 0 0 0 0 -3.8161 5.9098 -0.0139 N 0 0 0 0 0 0 -5.0236 5.1200 -0.3277 C 0 0 0 0 0 0 -5.0519 3.8101 0.4734 C 0 0 0 0 0 0 -3.7335 3.0401 0.3219 C 0 0 0 0 0 0 -3.8661 7.2680 0.0340 C 0 0 0 0 0 0 -4.9102 7.9066 -0.0957 O 0 0 0 0 0 0 -2.5840 8.0093 0.3228 C 0 0 0 0 0 0 -1.4595 7.8762 -0.5226 C 0 0 0 0 0 0 -0.2412 8.5036 -0.1995 C 0 0 0 0 0 0 -0.1295 9.2837 0.9774 C 0 0 0 0 0 0 -1.2719 9.4661 1.7822 C 0 0 0 0 0 0 -2.4929 8.8429 1.4560 C 0 0 0 0 0 0 1.0361 9.8814 1.4022 O 0 0 0 0 0 0 2.2414 9.5754 0.7120 C 0 0 0 0 0 0 3.4240 10.0714 1.5493 C 0 0 0 0 0 0 3.6621 9.1465 2.6005 O 0 0 0 0 0 0 4.6860 9.5740 3.4836 C 0 0 0 0 0 0 4.8644 8.4856 4.5443 C 0 0 0 0 0 0 5.4848 7.3766 3.9331 O 0 0 0 0 0 0 2.2782 -0.1199 2.0344 H 0 0 0 0 0 0 2.8488 0.3013 0.4001 H 0 0 0 0 0 0 3.9490 0.3640 1.7714 H 0 0 0 0 0 0 0.5198 0.4880 0.5922 H 0 0 0 0 0 0 -1.6783 1.3887 0.0591 H 0 0 0 0 0 0 -0.4721 5.2635 1.5517 H 0 0 0 0 0 0 1.5582 6.3903 1.5330 H 0 0 0 0 0 0 1.0216 5.9934 3.1819 H 0 0 0 0 0 0 2.7182 6.3163 2.8522 H 0 0 0 0 0 0 -5.9416 5.6744 -0.1233 H 0 0 0 0 0 0 -5.0243 4.9095 -1.3979 H 0 0 0 0 0 0 -5.2100 4.0489 1.5264 H 0 0 0 0 0 0 -5.8949 3.1903 0.1674 H 0 0 0 0 0 0 -3.6926 2.5215 -0.6362 H 0 0 0 0 0 0 -3.6980 2.2797 1.1029 H 0 0 0 0 0 0 -1.5244 7.2582 -1.4065 H 0 0 0 0 0 0 0.5954 8.3559 -0.8645 H 0 0 0 0 0 0 -1.2037 10.0752 2.6715 H 0 0 0 0 0 0 -3.3538 8.9749 2.0958 H 0 0 0 0 0 0 2.3552 8.5057 0.5310 H 0 0 0 0 0 0 2.2318 10.0828 -0.2535 H 0 0 0 0 0 0 4.3156 10.1331 0.9236 H 0 0 0 0 0 0 3.2228 11.0725 1.9343 H 0 0 0 0 0 0 5.6212 9.7608 2.9523 H 0 0 0 0 0 0 4.3866 10.5076 3.9627 H 0 0 0 0 0 0 5.5001 8.8416 5.3559 H 0 0 0 0 0 0 3.9057 8.1977 4.9781 H 0 0 0 0 0 0 4.9594 7.1480 3.1782 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 37 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 16 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 17 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 15 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 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 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 M END > ZINC03979685 > 49.2435 > 6.75188e-05 > 1 > ZINC03979685-1217 $$$$ ZINC03980247 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -9.3389 -7.6161 4.2603 C 0 0 0 0 0 0 -8.7429 -6.5257 3.3628 C 0 0 0 0 0 0 -7.2721 -6.7926 3.0122 C 0 0 0 0 0 0 -6.6746 -5.7009 2.1133 C 0 0 0 0 0 0 -5.2028 -5.9699 1.7635 C 0 0 0 0 0 0 -4.5992 -4.8789 0.8596 C 0 0 0 0 0 0 -3.1154 -5.1071 0.5548 C 0 0 0 0 0 0 -2.6821 -6.2527 0.4618 O 0 0 0 0 0 0 -2.3778 -3.9949 0.3973 N 0 0 0 0 0 0 -0.9881 -3.8413 0.1138 C 0 0 0 0 0 0 -0.0594 -4.9159 0.0091 C 0 0 0 0 0 0 1.3103 -4.6787 -0.2779 C 0 0 0 0 0 0 1.7951 -3.3646 -0.4672 C 0 0 0 0 0 0 0.8610 -2.3239 -0.3525 C 0 0 0 0 0 0 -0.4595 -2.5443 -0.0760 C 0 0 0 0 0 0 -1.1159 -1.2111 -0.0425 C 0 0 0 0 0 0 -2.3275 -1.0723 0.1367 O 0 0 0 0 0 0 -0.1601 -0.2631 -0.2686 N 0 0 0 0 0 0 1.0480 -0.8636 -0.4986 C 0 0 0 0 0 0 2.1199 -0.3480 -0.8118 O 0 0 0 0 0 0 -0.3935 1.2220 -0.3065 C 0 0 2 0 0 0 -0.5963 1.6935 -1.7757 C 0 0 0 0 0 0 0.7042 1.9998 -2.5312 C 0 0 0 0 0 0 1.6635 2.8341 -1.6801 C 0 0 0 0 0 0 2.4624 3.5853 -2.2276 O 0 0 0 0 0 0 1.6299 2.7220 -0.3476 N 0 0 0 0 0 0 0.7826 1.9801 0.3752 C 0 0 0 0 0 0 0.9333 1.8776 1.5897 O 0 0 0 0 0 0 -1.6575 1.6684 0.4889 C 0 0 0 0 0 0 -9.3016 -8.5917 3.7746 H 0 0 0 0 0 0 -8.7978 -7.6908 5.2041 H 0 0 0 0 0 0 -10.3823 -7.4016 4.4928 H 0 0 0 0 0 0 -8.8320 -5.5605 3.8632 H 0 0 0 0 0 0 -9.3313 -6.4534 2.4471 H 0 0 0 0 0 0 -7.1870 -7.7597 2.5140 H 0 0 0 0 0 0 -6.6874 -6.8677 3.9303 H 0 0 0 0 0 0 -6.7602 -4.7344 2.6118 H 0 0 0 0 0 0 -7.2586 -5.6282 1.1947 H 0 0 0 0 0 0 -5.1202 -6.9393 1.2685 H 0 0 0 0 0 0 -4.6168 -6.0471 2.6808 H 0 0 0 0 0 0 -4.7264 -3.9046 1.3332 H 0 0 0 0 0 0 -5.1374 -4.8429 -0.0880 H 0 0 0 0 0 0 -2.8943 -3.1285 0.4805 H 0 0 0 0 0 0 -0.3663 -5.9417 0.1454 H 0 0 0 0 0 0 1.9894 -5.5162 -0.3522 H 0 0 0 0 0 0 2.8348 -3.1653 -0.6882 H 0 0 0 0 0 0 -1.1833 0.9645 -2.3353 H 0 0 0 0 0 0 -1.1929 2.6078 -1.7852 H 0 0 0 0 0 0 1.2135 1.0811 -2.8210 H 0 0 0 0 0 0 0.4867 2.5343 -3.4567 H 0 0 0 0 0 0 2.3398 3.2192 0.1610 H 0 0 0 0 0 0 -1.6895 1.2308 1.4884 H 0 0 0 0 0 0 -1.6871 2.7515 0.6239 H 0 0 0 0 0 0 -2.5842 1.4069 -0.0227 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 14 2 0 0 0 13 46 1 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 18 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 2 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC03980247 > 21_R_18_27_22_29 > -23.1142 > 0.00014285 > 1 > 21_R_18_27_22_29 > 21_R_18_27_22_29 > ZINC03980247-1218 $$$$ ZINC03980824 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.6193 12.2844 -0.8873 C 0 0 0 0 0 0 0.3606 11.4529 -0.7295 C 0 0 0 0 0 0 -0.9019 12.0731 -0.7855 C 0 0 0 0 0 0 -2.0840 11.3152 -0.6406 C 0 0 0 0 0 0 -1.9836 9.9216 -0.4379 C 0 0 0 0 0 0 -0.7261 9.2797 -0.3787 C 0 0 0 0 0 0 0.4526 10.0592 -0.5266 C 0 0 0 0 0 0 -0.6461 7.8207 -0.1660 C 0 0 0 0 0 0 -1.6794 7.0647 -0.0182 N 0 0 0 0 0 0 -1.4166 5.7511 0.1676 N 0 0 0 0 0 0 -2.3355 4.7897 0.3379 C 0 0 0 0 0 0 -3.5507 4.9961 0.3439 O 0 0 0 0 0 0 -1.7962 3.3665 0.5474 C 0 0 1 0 0 0 -1.9137 3.1232 1.6044 H 0 0 0 0 0 0 -2.5489 2.3308 -0.3115 C 0 0 0 0 0 0 -2.0633 1.0205 -0.0264 O 0 0 0 0 0 0 -0.6919 0.9193 0.0161 C 0 0 0 0 0 0 -0.0984 -0.3536 -0.0446 C 0 0 0 0 0 0 1.3033 -0.4901 -0.0215 C 0 0 0 0 0 0 2.1415 0.6492 0.0648 C 0 0 0 0 0 0 1.5315 1.9238 0.1382 C 0 0 0 0 0 0 0.1319 2.0664 0.1278 C 0 0 0 0 0 0 -0.4051 3.3288 0.2164 O 0 0 0 0 0 0 3.6770 0.5464 0.0835 C 0 0 0 0 0 0 4.1832 -0.9095 -0.0072 C 0 0 0 0 0 0 4.2594 1.3213 -1.1151 C 0 0 0 0 0 0 4.2175 1.1508 1.3944 C 0 0 0 0 0 0 -3.4046 11.9711 -0.7003 N 0 3 0 0 0 0 -3.4471 13.1865 -0.8776 O 0 0 0 0 0 0 -4.4116 11.2799 -0.5709 O 0 5 0 0 0 0 2.1922 11.9210 -1.7405 H 0 0 0 0 0 0 1.3986 13.3400 -1.0370 H 0 0 0 0 0 0 2.2407 12.1782 0.0019 H 0 0 0 0 0 0 -0.9633 13.1390 -0.9410 H 0 0 0 0 0 0 -2.8847 9.3376 -0.3266 H 0 0 0 0 0 0 0.3545 7.3855 -0.1362 H 0 0 0 0 0 0 -0.4383 5.4960 0.1630 H 0 0 0 0 0 0 -3.6187 2.3538 -0.1005 H 0 0 0 0 0 0 -2.4265 2.5448 -1.3746 H 0 0 0 0 0 0 -0.7252 -1.2295 -0.1193 H 0 0 0 0 0 0 1.7091 -1.4877 -0.0770 H 0 0 0 0 0 0 2.1362 2.8154 0.2103 H 0 0 0 0 0 0 3.8590 -1.3912 -0.9305 H 0 0 0 0 0 0 5.2728 -0.9504 0.0066 H 0 0 0 0 0 0 3.8322 -1.5109 0.8321 H 0 0 0 0 0 0 4.0113 2.3823 -1.0791 H 0 0 0 0 0 0 5.3470 1.2508 -1.1467 H 0 0 0 0 0 0 3.8769 0.9312 -2.0589 H 0 0 0 0 0 0 3.8050 0.6373 2.2636 H 0 0 0 0 0 0 5.3036 1.0743 1.4517 H 0 0 0 0 0 0 3.9681 2.2075 1.4932 H 0 0 0 0 0 0 1.6974 9.4889 -0.4769 O 0 5 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 28 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 52 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 37 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 23 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 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 24 1 0 0 0 21 22 1 0 0 0 21 42 1 0 0 0 22 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 43 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 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 3 28 1 30 -1 52 -1 M END > ZINC03980824 > 13_R_23_11_15_14 > 2.29177 > 5.21306e-05 > 1 > 13_R_23_11_15_14 > 13_R_23_11_15_14 > ZINC03980824-1219 $$$$ ZINC03982840 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -0.3190 4.2142 0.7074 C 0 0 0 0 0 0 1.0390 3.8476 0.0997 C 0 0 0 0 0 0 1.2423 2.3471 0.0320 C 0 0 0 0 0 0 0.8302 1.6262 -1.1068 C 0 0 0 0 0 0 1.0156 0.2317 -1.1665 C 0 0 0 0 0 0 1.6175 -0.4590 -0.0945 C 0 0 0 0 0 0 2.0194 0.2660 1.0526 C 0 0 0 0 0 0 1.8339 1.6611 1.1121 C 0 0 0 0 0 0 1.7539 -1.8644 -0.2347 N 0 0 0 0 0 0 2.4795 -2.7589 0.4620 C 0 0 0 0 0 0 3.1977 -2.4567 1.4212 O 0 0 0 0 0 0 2.3988 -4.2413 0.0216 C 0 0 2 0 0 0 2.0129 -4.7500 0.9052 H 0 0 0 0 0 0 3.8055 -4.8366 -0.2337 C 0 0 0 0 0 0 3.8480 -6.3565 -0.3330 C 0 0 0 0 0 0 3.4117 -7.0077 -1.5014 C 0 0 0 0 0 0 3.4537 -8.4098 -1.5883 C 0 0 0 0 0 0 3.9421 -9.1869 -0.5084 C 0 0 0 0 0 0 4.3870 -8.5380 0.6673 C 0 0 0 0 0 0 4.3337 -7.1227 0.7456 C 0 0 0 0 0 0 4.8557 -9.3402 1.6890 O 0 0 0 0 0 0 5.1843 -8.7276 2.9257 C 0 0 0 0 0 0 4.0114 -10.5656 -0.5329 O 0 0 0 0 0 0 3.4164 -11.2432 -1.6285 C 0 0 0 0 0 0 1.4488 -4.4709 -1.1333 C 0 0 0 0 0 0 0.5298 -4.3450 -3.0292 N 0 0 0 0 0 0 -0.2048 -5.1457 -2.2514 N 0 0 0 0 0 0 0.3588 -5.2464 -1.0413 N 0 0 0 0 0 0 -0.4116 3.8254 1.7219 H 0 0 0 0 0 0 -0.4504 5.2953 0.7488 H 0 0 0 0 0 0 -1.1364 3.7992 0.1168 H 0 0 0 0 0 0 1.8435 4.2925 0.6865 H 0 0 0 0 0 0 1.1244 4.2665 -0.9037 H 0 0 0 0 0 0 0.3672 2.1348 -1.9393 H 0 0 0 0 0 0 0.6939 -0.3119 -2.0447 H 0 0 0 0 0 0 2.4646 -0.2300 1.9011 H 0 0 0 0 0 0 2.1450 2.1984 1.9954 H 0 0 0 0 0 0 1.2980 -2.2940 -1.0414 H 0 0 0 0 0 0 4.2037 -4.4211 -1.1601 H 0 0 0 0 0 0 4.4949 -4.5233 0.5505 H 0 0 0 0 0 0 3.0145 -6.4321 -2.3282 H 0 0 0 0 0 0 3.0927 -8.8594 -2.4993 H 0 0 0 0 0 0 4.6608 -6.5992 1.6295 H 0 0 0 0 0 0 4.3306 -8.1940 3.3461 H 0 0 0 0 0 0 5.4762 -9.4968 3.6404 H 0 0 0 0 0 0 6.0250 -8.0411 2.8185 H 0 0 0 0 0 0 2.3594 -10.9911 -1.7275 H 0 0 0 0 0 0 3.9320 -11.0176 -2.5628 H 0 0 0 0 0 0 3.4849 -12.3184 -1.4657 H 0 0 0 0 0 0 1.5928 -3.9077 -2.3482 N 0 5 0 0 0 0 1 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 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 14 1 0 0 0 12 25 1 0 0 0 14 15 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 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 28 2 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 M CHG 1 50 -1 M END > ZINC03982840 > 12_R_10_25_14_13 > 9.89484 > 0.000108493 > 1 > 12_R_10_25_14_13 > 12_R_10_25_14_13 > ZINC03982840-1220 $$$$ ZINC03982841 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.4038 0.5132 0.6297 C 0 0 0 0 0 0 6.3999 -0.6286 0.4111 C 0 0 0 0 0 0 6.5495 -1.7289 1.4722 C 0 0 0 0 0 0 4.9710 -0.1084 0.3462 C 0 0 0 0 0 0 4.2152 -0.2582 -0.8356 C 0 0 0 0 0 0 2.8923 0.2210 -0.9041 C 0 0 0 0 0 0 2.3034 0.8539 0.2159 C 0 0 0 0 0 0 3.0641 1.0106 1.3923 C 0 0 0 0 0 0 4.3861 0.5315 1.4599 C 0 0 0 0 0 0 0.9845 1.3771 0.2313 N 0 0 0 0 0 0 -0.0549 1.1866 -0.6025 C 0 0 0 0 0 0 -0.0047 0.4602 -1.6009 O 0 0 0 0 0 0 -1.3776 1.9222 -0.2747 C 0 0 1 0 0 0 -1.5535 2.5385 -1.1567 H 0 0 0 0 0 0 -2.5722 0.9366 -0.1995 C 0 0 0 0 0 0 -3.9489 1.5913 -0.2006 C 0 0 0 0 0 0 -4.7740 1.5096 -1.3381 C 0 0 0 0 0 0 -6.0471 2.1099 -1.3330 C 0 0 0 0 0 0 -6.5094 2.8190 -0.1950 C 0 0 0 0 0 0 -5.6753 2.9180 0.9427 C 0 0 0 0 0 0 -4.4120 2.2797 0.9372 C 0 0 0 0 0 0 -6.1387 3.6429 2.0206 O 0 0 0 0 0 0 -5.1581 4.1577 2.9152 C 0 0 0 0 0 0 -7.7422 3.4374 -0.1305 O 0 0 0 0 0 0 -8.5474 3.4561 -1.2975 C 0 0 0 0 0 0 -1.2778 2.8209 0.9397 C 0 0 0 0 0 0 -0.9861 3.4936 2.9196 N 0 0 0 0 0 0 -1.2890 4.5448 2.1526 N 0 0 0 0 0 0 -1.4837 4.1452 0.8899 N 0 0 0 0 0 0 8.4293 0.1444 0.6172 H 0 0 0 0 0 0 7.3130 1.2643 -0.1558 H 0 0 0 0 0 0 7.2427 1.0138 1.5846 H 0 0 0 0 0 0 6.6313 -1.0798 -0.5549 H 0 0 0 0 0 0 5.8593 -2.5506 1.2780 H 0 0 0 0 0 0 7.5593 -2.1392 1.4750 H 0 0 0 0 0 0 6.3412 -1.3532 2.4742 H 0 0 0 0 0 0 4.6429 -0.7392 -1.7023 H 0 0 0 0 0 0 2.3491 0.0991 -1.8283 H 0 0 0 0 0 0 2.6300 1.5008 2.2534 H 0 0 0 0 0 0 4.9464 0.6612 2.3735 H 0 0 0 0 0 0 0.7203 1.9381 1.0429 H 0 0 0 0 0 0 -2.5262 0.2283 -1.0269 H 0 0 0 0 0 0 -2.4807 0.3388 0.7081 H 0 0 0 0 0 0 -4.4333 0.9857 -2.2188 H 0 0 0 0 0 0 -6.6482 2.0179 -2.2226 H 0 0 0 0 0 0 -3.7641 2.3332 1.8001 H 0 0 0 0 0 0 -4.3475 4.6601 2.3833 H 0 0 0 0 0 0 -5.6202 4.8903 3.5758 H 0 0 0 0 0 0 -4.7364 3.3709 3.5417 H 0 0 0 0 0 0 -9.4565 4.0223 -1.0960 H 0 0 0 0 0 0 -8.0337 3.9416 -2.1284 H 0 0 0 0 0 0 -8.8445 2.4488 -1.5916 H 0 0 0 0 0 0 -0.9779 2.3826 2.1775 N 0 5 0 0 0 0 1 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 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 1 0 0 0 10 41 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 26 1 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 29 2 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 M CHG 1 53 -1 M END > ZINC03982841 > 13_S_11_26_15_14 > 6.56832 > 7.12066e-05 > 1 > 13_S_11_26_15_14 > 13_S_11_26_15_14 > ZINC03982841-1221 $$$$ ZINC03982842 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 0.1842 4.2661 0.9946 C 0 0 0 0 0 0 1.1073 3.8358 -0.1551 C 0 0 0 0 0 0 2.4534 4.5741 -0.1116 C 0 0 0 0 0 0 1.3006 2.3262 -0.1784 C 0 0 0 0 0 0 0.8560 1.5726 -1.2847 C 0 0 0 0 0 0 1.0319 0.1759 -1.3109 C 0 0 0 0 0 0 1.6585 -0.4893 -0.2375 C 0 0 0 0 0 0 2.0964 0.2646 0.8767 C 0 0 0 0 0 0 1.9202 1.6618 0.9020 C 0 0 0 0 0 0 1.7831 -1.8988 -0.3428 N 0 0 0 0 0 0 2.5193 -2.7794 0.3605 C 0 0 0 0 0 0 3.2622 -2.4568 1.2938 O 0 0 0 0 0 0 2.4184 -4.2724 -0.0377 C 0 0 2 0 0 0 2.0514 -4.7546 0.8687 H 0 0 0 0 0 0 3.8145 -4.8842 -0.3114 C 0 0 0 0 0 0 3.8450 -6.4064 -0.3703 C 0 0 0 0 0 0 3.3754 -7.0861 -1.5092 C 0 0 0 0 0 0 3.4064 -8.4902 -1.5589 C 0 0 0 0 0 0 3.9170 -9.2411 -0.4706 C 0 0 0 0 0 0 4.3954 -8.5637 0.6754 C 0 0 0 0 0 0 4.3529 -7.1464 0.7163 C 0 0 0 0 0 0 4.8846 -9.3411 1.7066 O 0 0 0 0 0 0 5.2482 -8.6975 2.9175 C 0 0 0 0 0 0 3.9770 -10.6204 -0.4592 O 0 0 0 0 0 0 3.3502 -11.3233 -1.5206 C 0 0 0 0 0 0 1.4385 -4.5264 -1.1621 C 0 0 0 0 0 0 0.4733 -4.4451 -3.0374 N 0 0 0 0 0 0 -0.2469 -5.2192 -2.2202 N 0 0 0 0 0 0 0.3461 -5.2913 -1.0222 N 0 0 0 0 0 0 0.0013 5.3404 0.9721 H 0 0 0 0 0 0 -0.7818 3.7650 0.9234 H 0 0 0 0 0 0 0.6116 4.0221 1.9673 H 0 0 0 0 0 0 0.6148 4.1198 -1.0864 H 0 0 0 0 0 0 3.0787 4.2887 -0.9583 H 0 0 0 0 0 0 2.3120 5.6540 -0.1547 H 0 0 0 0 0 0 3.0079 4.3477 0.7992 H 0 0 0 0 0 0 0.3754 2.0561 -2.1221 H 0 0 0 0 0 0 0.6840 -0.3893 -2.1651 H 0 0 0 0 0 0 2.5636 -0.2098 1.7256 H 0 0 0 0 0 0 2.2627 2.2186 1.7608 H 0 0 0 0 0 0 1.3048 -2.3470 -1.1262 H 0 0 0 0 0 0 4.1920 -4.4967 -1.2584 H 0 0 0 0 0 0 4.5252 -4.5545 0.4466 H 0 0 0 0 0 0 2.9611 -6.5304 -2.3412 H 0 0 0 0 0 0 3.0198 -8.9619 -2.4479 H 0 0 0 0 0 0 4.7054 -6.6015 1.5772 H 0 0 0 0 0 0 5.5534 -9.4489 3.6453 H 0 0 0 0 0 0 6.0903 -8.0200 2.7704 H 0 0 0 0 0 0 4.4088 -8.1466 3.3444 H 0 0 0 0 0 0 2.2927 -11.0667 -1.6000 H 0 0 0 0 0 0 3.8434 -11.1269 -2.4733 H 0 0 0 0 0 0 3.4160 -12.3942 -1.3302 H 0 0 0 0 0 0 1.5558 -3.9972 -2.3950 N 0 5 0 0 0 0 1 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 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 1 0 0 0 10 41 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 26 1 0 0 0 15 16 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 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 29 2 0 0 0 26 53 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 M CHG 1 53 -1 M END > ZINC03982842 > 13_R_11_26_15_14 > 8.16025 > 8.44462e-05 > 1 > 13_R_11_26_15_14 > 13_R_11_26_15_14 > ZINC03982842-1222 $$$$ ZINC03982843 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.9032 -3.1167 -2.7749 C 0 0 0 0 0 0 2.7846 -2.2230 -1.5583 C 0 0 0 0 0 0 3.7959 -2.2183 -0.5769 C 0 0 0 0 0 0 3.6751 -1.3902 0.5574 C 0 0 0 0 0 0 2.5406 -0.5661 0.7096 C 0 0 0 0 0 0 1.5249 -0.5585 -0.2756 C 0 0 0 0 0 0 1.6529 -1.3974 -1.4016 C 0 0 0 0 0 0 0.3463 0.2273 -0.1938 N 0 0 0 0 0 0 0.0461 1.2980 0.5651 C 0 0 0 0 0 0 0.8293 1.7926 1.3831 O 0 0 0 0 0 0 -1.3586 1.9265 0.3840 C 0 0 1 0 0 0 -1.8283 1.7969 1.3595 H 0 0 0 0 0 0 -1.2753 3.4552 0.1532 C 0 0 0 0 0 0 -2.6096 4.1896 0.2539 C 0 0 0 0 0 0 -3.5024 4.1603 -0.8362 C 0 0 0 0 0 0 -4.7383 4.8234 -0.7595 C 0 0 0 0 0 0 -5.0912 5.5248 0.4075 C 0 0 0 0 0 0 -4.2080 5.5678 1.5153 C 0 0 0 0 0 0 -2.9601 4.9032 1.4248 C 0 0 0 0 0 0 -2.0934 4.9259 2.4882 O 0 0 0 0 0 0 -1.3836 6.1465 2.6125 C 0 0 0 0 0 0 -4.4977 6.2282 2.6927 O 0 0 0 0 0 0 -5.8217 6.6991 2.8862 C 0 0 0 0 0 0 -2.1935 1.2233 -0.6656 C 0 0 0 0 0 0 -2.8253 0.3993 -2.5045 N 0 0 0 0 0 0 -3.7295 0.0965 -1.5685 N 0 0 0 0 0 0 -3.3546 0.6109 -0.3905 N 0 0 0 0 0 0 4.7544 -1.3894 1.6194 C 0 0 0 0 0 0 2.4012 -4.0667 -2.5915 H 0 0 0 0 0 0 2.4411 -2.6469 -3.6439 H 0 0 0 0 0 0 3.9476 -3.3162 -3.0147 H 0 0 0 0 0 0 4.6616 -2.8540 -0.6917 H 0 0 0 0 0 0 2.4580 0.0490 1.5925 H 0 0 0 0 0 0 0.8731 -1.4033 -2.1516 H 0 0 0 0 0 0 -0.3868 0.0312 -0.8767 H 0 0 0 0 0 0 -0.5669 3.9017 0.8497 H 0 0 0 0 0 0 -0.8609 3.6385 -0.8384 H 0 0 0 0 0 0 -3.2526 3.5957 -1.7256 H 0 0 0 0 0 0 -5.4202 4.7722 -1.5951 H 0 0 0 0 0 0 -6.0518 6.0130 0.4287 H 0 0 0 0 0 0 -0.6377 6.0527 3.4013 H 0 0 0 0 0 0 -0.8627 6.3954 1.6868 H 0 0 0 0 0 0 -2.0440 6.9736 2.8735 H 0 0 0 0 0 0 -6.0629 7.5033 2.1903 H 0 0 0 0 0 0 -6.5514 5.8949 2.7794 H 0 0 0 0 0 0 -5.9163 7.0978 3.8960 H 0 0 0 0 0 0 4.5010 -2.0950 2.4106 H 0 0 0 0 0 0 5.7192 -1.6719 1.1980 H 0 0 0 0 0 0 4.8568 -0.3982 2.0623 H 0 0 0 0 0 0 -1.8412 1.1221 -1.9621 N 0 5 0 0 0 0 1 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 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 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 36 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 22 1 0 0 0 19 20 1 0 0 0 20 21 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 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 27 2 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03982843 > 11_S_9_24_13_12 > 14.839 > 0.000107299 > 1 > 11_S_9_24_13_12 > 11_S_9_24_13_12 > ZINC03982843-1223 $$$$ ZINC03982844 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.0562 5.2830 -6.1649 C 0 0 0 0 0 0 0.4220 5.5964 -4.8260 C 0 0 0 0 0 0 0.1938 6.9326 -4.4411 C 0 0 0 0 0 0 -0.3994 7.2162 -3.1943 C 0 0 0 0 0 0 -0.7573 6.1617 -2.3285 C 0 0 0 0 0 0 -0.5227 4.8172 -2.7033 C 0 0 0 0 0 0 0.0628 4.5464 -3.9570 C 0 0 0 0 0 0 -0.8568 3.6941 -1.9024 N 0 0 0 0 0 0 -1.2567 3.5978 -0.6202 C 0 0 0 0 0 0 -1.4135 4.5725 0.1232 O 0 0 0 0 0 0 -1.5296 2.1772 -0.0650 C 0 0 2 0 0 0 -2.5654 2.2342 0.2693 H 0 0 0 0 0 0 -0.6775 1.9037 1.2044 C 0 0 0 0 0 0 -1.0174 0.6945 2.0824 C 0 0 0 0 0 0 -2.0850 -0.1816 1.7870 C 0 0 0 0 0 0 -2.3563 -1.2805 2.6194 C 0 0 0 0 0 0 -1.5685 -1.5172 3.7594 C 0 0 0 0 0 0 -0.4979 -0.6481 4.0828 C 0 0 0 0 0 0 -0.2402 0.4632 3.2430 C 0 0 0 0 0 0 0.7872 1.3236 3.5396 O 0 0 0 0 0 0 0.4868 2.2220 4.5947 C 0 0 0 0 0 0 0.3183 -0.8232 5.1827 O 0 0 0 0 0 0 0.1930 -2.0251 5.9256 C 0 0 0 0 0 0 -1.4062 1.1084 -1.1305 C 0 0 0 0 0 0 -0.6250 -0.0941 -2.6786 N 0 0 0 0 0 0 -1.9450 -0.2909 -2.6127 N 0 0 0 0 0 0 -2.4686 0.4672 -1.6424 N 0 0 0 0 0 0 -0.6500 8.6502 -2.7774 C 0 0 0 0 0 0 2.1353 5.1783 -6.0524 H 0 0 0 0 0 0 0.6612 4.3498 -6.5681 H 0 0 0 0 0 0 0.8571 6.0739 -6.8880 H 0 0 0 0 0 0 0.4723 7.7393 -5.1031 H 0 0 0 0 0 0 -1.2151 6.4021 -1.3817 H 0 0 0 0 0 0 0.2391 3.5200 -4.2506 H 0 0 0 0 0 0 -0.7289 2.7738 -2.3270 H 0 0 0 0 0 0 0.3652 1.8025 0.9007 H 0 0 0 0 0 0 -0.7141 2.7778 1.8540 H 0 0 0 0 0 0 -2.7041 -0.0399 0.9148 H 0 0 0 0 0 0 -3.1670 -1.9482 2.3681 H 0 0 0 0 0 0 -1.8065 -2.3755 4.3662 H 0 0 0 0 0 0 1.2866 2.9567 4.6832 H 0 0 0 0 0 0 -0.4424 2.7608 4.4033 H 0 0 0 0 0 0 0.3994 1.7074 5.5516 H 0 0 0 0 0 0 0.9584 -2.0486 6.7009 H 0 0 0 0 0 0 -0.7777 -2.0881 6.4186 H 0 0 0 0 0 0 0.3372 -2.9023 5.2931 H 0 0 0 0 0 0 0.1716 9.0076 -2.1565 H 0 0 0 0 0 0 -0.7375 9.3025 -3.6463 H 0 0 0 0 0 0 -1.5737 8.7269 -2.2031 H 0 0 0 0 0 0 -0.2538 0.7913 -1.7485 N 0 5 0 0 0 0 1 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 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 13 1 0 0 0 11 24 1 0 0 0 13 14 1 0 0 0 13 36 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 22 1 0 0 0 19 20 1 0 0 0 20 21 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 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 27 2 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 M CHG 1 50 -1 M END > ZINC03982844 > 11_R_9_24_13_12 > 17.3216 > 0.000106811 > 1 > 11_R_9_24_13_12 > 11_R_9_24_13_12 > ZINC03982844-1224 $$$$ ZINC03985035 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -2.5950 5.1814 0.0196 C 0 0 0 0 0 0 -2.5147 3.7646 0.0422 O 0 0 0 0 0 0 -1.2677 3.1745 0.0326 C 0 0 0 0 0 0 -0.0551 3.9032 0.0086 C 0 0 0 0 0 0 1.1824 3.2319 0.0001 C 0 0 0 0 0 0 1.2463 1.8230 0.0030 C 0 0 0 0 0 0 0.0298 1.1015 0.0426 C 0 0 0 0 0 0 -1.2240 1.7632 0.0574 C 0 0 0 0 0 0 -2.4363 1.1043 0.0941 O 0 0 0 0 0 0 -2.4435 -0.3125 0.1712 C 0 0 0 0 0 0 2.5718 1.1400 -0.0587 C 0 0 0 0 0 0 2.7142 -0.1469 -0.4699 C 0 0 0 0 0 0 4.0333 -0.7325 -0.4036 C 0 0 0 0 0 0 5.0494 -0.0397 0.0631 N 0 0 0 0 0 0 4.9415 1.2503 0.4914 C 0 0 0 0 0 0 5.9208 1.8518 0.9264 O 0 0 0 0 0 0 3.6731 1.8641 0.4151 N 0 0 0 0 0 0 3.5329 3.2693 0.8345 C 0 0 0 0 0 0 2.4725 4.0154 0.0186 C 0 0 0 0 0 0 4.2261 -2.0002 -0.8198 N 0 0 0 0 0 0 5.5157 -2.6756 -0.7938 C 0 0 0 0 0 0 5.4206 -4.1133 -1.3193 C 0 0 0 0 0 0 6.7805 -4.8265 -1.3011 C 0 0 0 0 0 0 6.6738 -6.1826 -1.8007 N 0 0 0 0 0 0 6.1882 -7.2902 -1.1164 C 0 0 0 0 0 0 6.2725 -8.3571 -1.9819 C 0 0 0 0 0 0 6.8032 -7.9288 -3.1956 N 0 0 0 0 0 0 7.0210 -6.6332 -3.0147 C 0 0 0 0 0 0 -2.1215 5.6216 0.8982 H 0 0 0 0 0 0 -2.1407 5.5926 -0.8828 H 0 0 0 0 0 0 -3.6429 5.4811 0.0261 H 0 0 0 0 0 0 -0.0526 4.9819 0.0030 H 0 0 0 0 0 0 0.0607 0.0266 0.0767 H 0 0 0 0 0 0 -1.9388 -0.6658 1.0713 H 0 0 0 0 0 0 -3.4747 -0.6631 0.2137 H 0 0 0 0 0 0 -1.9795 -0.7619 -0.7076 H 0 0 0 0 0 0 1.8761 -0.6999 -0.8627 H 0 0 0 0 0 0 4.4737 3.8169 0.7566 H 0 0 0 0 0 0 3.2615 3.2737 1.8908 H 0 0 0 0 0 0 2.8139 4.1509 -1.0085 H 0 0 0 0 0 0 2.3114 5.0097 0.4367 H 0 0 0 0 0 0 3.4727 -2.5542 -1.1966 H 0 0 0 0 0 0 6.2257 -2.1012 -1.3918 H 0 0 0 0 0 0 5.8951 -2.6727 0.2297 H 0 0 0 0 0 0 4.7094 -4.6791 -0.7156 H 0 0 0 0 0 0 5.0326 -4.1086 -2.3391 H 0 0 0 0 0 0 7.5058 -4.2836 -1.9093 H 0 0 0 0 0 0 7.1824 -4.8630 -0.2877 H 0 0 0 0 0 0 5.8326 -7.2358 -0.0981 H 0 0 0 0 0 0 5.9952 -9.3902 -1.8270 H 0 0 0 0 0 0 7.4372 -5.9987 -3.7843 H 0 0 0 0 0 0 1 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 19 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 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 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 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 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 21 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 23 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 28 1 0 0 0 24 25 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 2 0 0 0 28 51 1 0 0 0 M END > ZINC03985035 > 9.06677 > 9.50388e-05 > 1 > ZINC03985035-1225 $$$$ ZINC03985035 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.5384 5.2844 -0.0161 C 0 0 0 0 0 0 -2.4943 3.8663 0.0321 O 0 0 0 0 0 0 -1.2636 3.2435 0.0214 C 0 0 0 0 0 0 -0.0328 3.9380 -0.0419 C 0 0 0 0 0 0 1.1862 3.2333 -0.0499 C 0 0 0 0 0 0 1.2124 1.8237 -0.0091 C 0 0 0 0 0 0 -0.0223 1.1369 0.0717 C 0 0 0 0 0 0 -1.2571 1.8331 0.0883 C 0 0 0 0 0 0 -2.4856 1.2088 0.1626 O 0 0 0 0 0 0 -2.5306 -0.1949 0.3619 C 0 0 0 0 0 0 2.5177 1.1036 -0.0767 C 0 0 0 0 0 0 2.6182 -0.1967 -0.4587 C 0 0 0 0 0 0 3.9237 -0.8136 -0.4047 C 0 0 0 0 0 0 4.9660 -0.1356 0.0228 N 0 0 0 0 0 0 4.9006 1.1669 0.4202 C 0 0 0 0 0 0 5.9071 1.7489 0.8156 O 0 0 0 0 0 0 3.6470 1.8107 0.3561 N 0 0 0 0 0 0 3.5511 3.2289 0.7437 C 0 0 0 0 0 0 2.4962 3.9831 -0.0719 C 0 0 0 0 0 0 4.0887 -2.0963 -0.7924 N 0 0 0 0 0 0 5.3694 -2.7866 -0.7095 C 0 0 0 0 0 0 5.3308 -4.2026 -1.2977 C 0 0 0 0 0 0 6.7063 -4.8810 -1.1889 C 0 0 0 0 0 0 6.7189 -6.2180 -1.7912 N 0 0 0 0 0 0 6.2906 -7.3896 -1.2185 C 0 0 0 0 0 0 6.5011 -8.3800 -2.1452 C 0 0 0 0 0 0 7.1809 -6.4543 -3.0280 C 0 0 0 0 0 0 -2.0391 5.7287 0.8459 H 0 0 0 0 0 0 -2.0891 5.6668 -0.9335 H 0 0 0 0 0 0 -3.5780 5.6115 0.0018 H 0 0 0 0 0 0 -0.0024 5.0159 -0.0784 H 0 0 0 0 0 0 -0.0220 0.0632 0.1346 H 0 0 0 0 0 0 -2.0126 -0.4854 1.2769 H 0 0 0 0 0 0 -3.5699 -0.5089 0.4585 H 0 0 0 0 0 0 -2.1026 -0.7310 -0.4859 H 0 0 0 0 0 0 1.7568 -0.7352 -0.8198 H 0 0 0 0 0 0 4.5043 3.7498 0.6375 H 0 0 0 0 0 0 3.2979 3.2664 1.8040 H 0 0 0 0 0 0 2.8226 4.0875 -1.1073 H 0 0 0 0 0 0 2.3675 4.9905 0.3261 H 0 0 0 0 0 0 3.3077 -2.6467 -1.1142 H 0 0 0 0 0 0 6.1199 -2.1878 -1.2298 H 0 0 0 0 0 0 5.6749 -2.8197 0.3383 H 0 0 0 0 0 0 4.5816 -4.7993 -0.7751 H 0 0 0 0 0 0 5.0246 -4.1531 -2.3438 H 0 0 0 0 0 0 7.4737 -4.2736 -1.6730 H 0 0 0 0 0 0 7.0019 -4.9806 -0.1429 H 0 0 0 0 0 0 5.8803 -7.4338 -0.2156 H 0 0 0 0 0 0 6.3070 -9.4457 -2.0991 H 0 0 0 0 0 0 7.5833 -5.7229 -3.7119 H 0 0 0 0 0 0 7.0493 -7.7703 -3.2455 N 0 3 0 0 0 0 7.3216 -8.2475 -4.1001 H 0 0 0 0 0 0 1 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 19 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 32 1 0 0 0 8 9 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 17 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 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 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 23 1 0 0 0 22 44 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 27 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 48 1 0 0 0 26 49 1 0 0 0 26 51 1 0 0 0 27 50 1 0 0 0 27 51 2 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC03985035 > 43.4153 > 6.11799e-05 > 1 > ZINC03985035-1226 $$$$ ZINC03987674 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.9223 -1.2287 -1.5166 C 0 0 0 0 0 0 -1.5386 0.1617 -1.2512 C 0 0 0 0 0 0 -0.9933 0.6656 0.1004 C 0 0 0 0 0 0 -3.0666 -0.0090 -1.1503 C 0 0 0 0 0 0 -1.2114 1.1823 -2.3557 C 0 0 0 0 0 0 -0.4757 0.8385 -3.5171 C 0 0 0 0 0 0 -0.1891 1.8044 -4.5020 C 0 0 0 0 0 0 -0.6250 3.1317 -4.3462 C 0 0 0 0 0 0 -1.3841 3.4825 -3.2044 C 0 0 0 0 0 0 -1.6630 2.5155 -2.2218 C 0 0 0 0 0 0 -1.8414 4.7626 -3.0127 O 0 0 0 0 0 0 -1.7790 5.6201 -4.1594 C 0 0 2 0 0 0 -2.6044 5.3784 -4.8305 H 0 0 0 0 0 0 -0.4335 5.4163 -4.8847 C 0 0 0 0 0 0 -0.3065 4.0613 -5.3082 O 0 0 0 0 0 0 -1.9545 7.0702 -3.6830 C 0 0 0 0 0 0 -1.7291 8.0191 -4.4331 O 0 0 0 0 0 0 -2.3470 7.2027 -2.4090 N 0 0 0 0 0 0 -2.4401 8.3608 -1.7086 N 0 0 0 0 0 0 -2.5690 8.2991 -0.4260 C 0 0 0 0 0 0 -2.4809 7.0667 0.3846 C 0 0 0 0 0 0 -3.4929 6.7863 1.3255 C 0 0 0 0 0 0 -3.4537 5.5983 2.0964 C 0 0 0 0 0 0 -2.3746 4.7063 1.9103 C 0 0 0 0 0 0 -1.3427 4.9770 0.9918 C 0 0 0 0 0 0 -1.3980 6.1702 0.2354 C 0 0 0 0 0 0 -0.3377 4.0357 0.8951 O 0 0 0 0 0 0 0.7146 4.2695 -0.0308 C 0 0 0 0 0 0 -2.2979 3.5476 2.6224 O 0 0 0 0 0 0 -4.4147 5.2506 3.0233 O 0 0 0 0 0 0 -5.5109 6.1285 3.2270 C 0 0 0 0 0 0 0.1652 -1.1806 -1.5854 H 0 0 0 0 0 0 -1.1598 -1.9267 -0.7129 H 0 0 0 0 0 0 -1.3021 -1.6697 -2.4389 H 0 0 0 0 0 0 -1.4602 1.6001 0.4095 H 0 0 0 0 0 0 -1.1756 -0.0560 0.8974 H 0 0 0 0 0 0 0.0827 0.8371 0.0522 H 0 0 0 0 0 0 -3.4876 -0.3498 -2.0970 H 0 0 0 0 0 0 -3.3372 -0.7409 -0.3886 H 0 0 0 0 0 0 -3.5671 0.9235 -0.8887 H 0 0 0 0 0 0 -0.1120 -0.1639 -3.6800 H 0 0 0 0 0 0 0.3799 1.5293 -5.3777 H 0 0 0 0 0 0 -2.2342 2.8108 -1.3545 H 0 0 0 0 0 0 -0.3666 6.0599 -5.7627 H 0 0 0 0 0 0 0.4034 5.6743 -4.2337 H 0 0 0 0 0 0 -2.4904 6.3481 -1.8871 H 0 0 0 0 0 0 -2.7649 9.2295 0.1085 H 0 0 0 0 0 0 -4.3052 7.4893 1.4301 H 0 0 0 0 0 0 -0.6182 6.4161 -0.4701 H 0 0 0 0 0 0 0.3421 4.3670 -1.0507 H 0 0 0 0 0 0 1.2820 5.1636 0.2309 H 0 0 0 0 0 0 1.4026 3.4243 -0.0143 H 0 0 0 0 0 0 -1.4924 3.1051 2.3970 H 0 0 0 0 0 0 -6.1696 5.7085 3.9871 H 0 0 0 0 0 0 -5.1795 7.1051 3.5821 H 0 0 0 0 0 0 -6.0973 6.2526 2.3157 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 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 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03987674 > 12_R_11_16_14_13 > 20.7632 > 9.3198e-05 > 1 > 12_R_11_16_14_13 > 12_R_11_16_14_13 > ZINC03987674-1227 $$$$ ZINC03987675 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -7.1334 -0.8812 -2.8459 C 0 0 0 0 0 0 -5.6225 -0.9837 -2.5457 C 0 0 0 0 0 0 -5.1417 -2.3739 -3.0043 C 0 0 0 0 0 0 -5.4388 -0.8603 -1.0196 C 0 0 0 0 0 0 -4.7957 0.1020 -3.2573 C 0 0 0 0 0 0 -5.3764 1.0440 -4.1427 C 0 0 0 0 0 0 -4.5863 2.0286 -4.7683 C 0 0 0 0 0 0 -3.2045 2.0971 -4.5198 C 0 0 0 0 0 0 -2.6070 1.1457 -3.6591 C 0 0 0 0 0 0 -3.4012 0.1679 -3.0332 C 0 0 0 0 0 0 -1.2602 1.1645 -3.3938 O 0 0 0 0 0 0 -0.4694 1.9825 -4.2653 C 0 0 1 0 0 0 -0.3209 1.4572 -5.2097 H 0 0 0 0 0 0 -1.1927 3.3213 -4.5152 C 0 0 0 0 0 0 -2.4615 3.0861 -5.1205 O 0 0 0 0 0 0 0.9043 2.1918 -3.6096 C 0 0 0 0 0 0 1.6965 3.0274 -4.0430 O 0 0 0 0 0 0 1.1458 1.4164 -2.5442 N 0 0 0 0 0 0 2.2124 1.4991 -1.7100 N 0 0 0 0 0 0 2.1671 0.8697 -0.5843 C 0 0 0 0 0 0 0.9843 0.1687 -0.0427 C 0 0 0 0 0 0 -0.2773 0.8038 0.0168 C 0 0 0 0 0 0 -1.4090 0.1109 0.5047 C 0 0 0 0 0 0 -1.2540 -1.2160 0.9486 C 0 0 0 0 0 0 0.0007 -1.8639 0.9235 C 0 0 0 0 0 0 1.1214 -1.1538 0.4267 C 0 0 0 0 0 0 0.0558 -3.1632 1.3845 O 0 0 0 0 0 0 1.3043 -3.8375 1.3671 C 0 0 0 0 0 0 -2.3619 -1.8609 1.4095 O 0 0 0 0 0 0 -2.6805 0.6432 0.5775 O 0 0 0 0 0 0 -2.8772 1.9764 0.1268 C 0 0 0 0 0 0 -7.3438 -1.0081 -3.9085 H 0 0 0 0 0 0 -7.6947 -1.6540 -2.3194 H 0 0 0 0 0 0 -7.5423 0.0796 -2.5308 H 0 0 0 0 0 0 -4.0948 -2.5485 -2.7555 H 0 0 0 0 0 0 -5.7185 -3.1710 -2.5341 H 0 0 0 0 0 0 -5.2432 -2.4886 -4.0841 H 0 0 0 0 0 0 -5.7314 0.1289 -0.6658 H 0 0 0 0 0 0 -6.0443 -1.5929 -0.4849 H 0 0 0 0 0 0 -4.4056 -1.0243 -0.7152 H 0 0 0 0 0 0 -6.4330 1.0389 -4.3603 H 0 0 0 0 0 0 -5.0446 2.7449 -5.4341 H 0 0 0 0 0 0 -2.9235 -0.5393 -2.3720 H 0 0 0 0 0 0 -1.3305 3.8702 -3.5822 H 0 0 0 0 0 0 -0.6070 3.9589 -5.1784 H 0 0 0 0 0 0 0.4125 0.7736 -2.2753 H 0 0 0 0 0 0 3.0756 0.8450 0.0189 H 0 0 0 0 0 0 -0.3565 1.8264 -0.3212 H 0 0 0 0 0 0 2.0957 -1.6159 0.3812 H 0 0 0 0 0 0 1.1729 -4.8444 1.7633 H 0 0 0 0 0 0 1.6929 -3.9315 0.3523 H 0 0 0 0 0 0 2.0403 -3.3311 1.9930 H 0 0 0 0 0 0 -3.0929 -1.2602 1.3912 H 0 0 0 0 0 0 -2.3118 2.6870 0.7310 H 0 0 0 0 0 0 -2.5986 2.0948 -0.9205 H 0 0 0 0 0 0 -3.9328 2.2337 0.2145 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 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 15 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 30 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03987675 > 12_S_11_16_14_13 > 20.7632 > 0.000124103 > 1 > 12_S_11_16_14_13 > 12_S_11_16_14_13 > ZINC03987675-1228 $$$$ ZINC03987903 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -1.9765 2.0039 -3.6259 C 0 0 0 0 0 0 -1.2096 0.7175 -3.2321 C 0 0 0 0 0 0 -0.6392 0.1521 -4.5534 C 0 0 0 0 0 0 -2.2654 -0.2437 -2.6424 C 0 0 0 0 0 0 -0.0737 0.9749 -2.2008 C 0 0 0 0 0 0 0.1453 2.2829 -1.7073 C 0 0 0 0 0 0 1.1548 2.5574 -0.7677 C 0 0 0 0 0 0 1.9868 1.5187 -0.3231 C 0 0 0 0 0 0 1.8171 0.1872 -0.7735 C 0 0 0 0 0 0 0.7726 -0.0678 -1.7142 C 0 0 0 0 0 0 0.5739 -1.3386 -2.1633 O 0 0 0 0 0 0 2.7529 -0.9356 -0.2392 C 0 0 0 0 0 0 3.8110 -0.4179 0.7662 C 0 0 0 0 0 0 1.9410 -2.0101 0.5174 C 0 0 0 0 0 0 3.5489 -1.5810 -1.3952 C 0 0 0 0 0 0 1.3761 3.9242 -0.2597 C 0 0 0 0 0 0 0.4736 4.7001 0.2360 N 0 0 0 0 0 0 -0.7838 4.2281 0.4408 N 0 0 0 0 0 0 -1.8101 4.9640 0.8921 C 0 0 0 0 0 0 -1.7254 6.1658 1.1371 O 0 0 0 0 0 0 -3.1372 4.2410 1.1118 C 0 0 0 0 0 0 -3.3917 2.7838 0.0414 S 0 0 0 0 0 0 -5.0567 2.4199 0.4890 C 0 0 0 0 0 0 -5.6448 2.8277 1.6192 N 0 0 0 0 0 0 -6.9292 2.3265 1.5781 N 0 0 0 0 0 0 -6.9912 1.6615 0.4268 C 0 0 0 0 0 0 -5.8621 1.6798 -0.2982 N 0 0 0 0 0 0 -5.6008 1.0591 -1.5819 C 0 0 0 0 0 0 -1.3199 2.7430 -4.0874 H 0 0 0 0 0 0 -2.7639 1.7936 -4.3508 H 0 0 0 0 0 0 -2.4627 2.4704 -2.7692 H 0 0 0 0 0 0 -0.1627 -0.8202 -4.4536 H 0 0 0 0 0 0 -1.4221 0.0316 -5.3033 H 0 0 0 0 0 0 0.1061 0.8290 -4.9738 H 0 0 0 0 0 0 -2.6582 0.1489 -1.7038 H 0 0 0 0 0 0 -3.1091 -0.3731 -3.3212 H 0 0 0 0 0 0 -1.8849 -1.2409 -2.4322 H 0 0 0 0 0 0 -0.4481 3.1196 -2.0403 H 0 0 0 0 0 0 2.7534 1.7794 0.3884 H 0 0 0 0 0 0 -0.1232 -1.3775 -2.7981 H 0 0 0 0 0 0 3.3501 0.0220 1.6516 H 0 0 0 0 0 0 4.4511 -1.2270 1.1201 H 0 0 0 0 0 0 4.4706 0.3250 0.3160 H 0 0 0 0 0 0 1.2364 -2.5380 -0.1220 H 0 0 0 0 0 0 2.5921 -2.7704 0.9495 H 0 0 0 0 0 0 1.3686 -1.5671 1.3329 H 0 0 0 0 0 0 4.1213 -0.8320 -1.9432 H 0 0 0 0 0 0 4.2536 -2.3265 -1.0260 H 0 0 0 0 0 0 2.9129 -2.0917 -2.1153 H 0 0 0 0 0 0 2.3978 4.3033 -0.3022 H 0 0 0 0 0 0 -0.9345 3.2491 0.2391 H 0 0 0 0 0 0 -3.1934 3.9395 2.1581 H 0 0 0 0 0 0 -3.9461 4.9527 0.9417 H 0 0 0 0 0 0 -7.8863 1.1476 0.1071 H 0 0 0 0 0 0 -5.0831 0.1125 -1.4287 H 0 0 0 0 0 0 -6.5391 0.8715 -2.1043 H 0 0 0 0 0 0 -4.9822 1.7135 -2.1969 H 0 0 0 0 0 0 1 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 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 16 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 52 1 0 0 0 21 53 1 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 25 26 2 0 0 0 26 27 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M END > ZINC03987903 > 3.7814 > 0.000102356 > 1 > ZINC03987903-1229 $$$$ ZINC03987982 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.8775 9.0660 -8.4380 C 0 0 0 0 0 0 6.2844 7.8364 -8.0494 O 0 0 0 0 0 0 5.4780 7.8185 -6.9304 C 0 0 0 0 0 0 5.2126 8.9609 -6.1372 C 0 0 0 0 0 0 4.3799 8.8681 -5.0076 C 0 0 0 0 0 0 3.7974 7.6392 -4.6409 C 0 0 0 0 0 0 4.0590 6.5014 -5.4355 C 0 0 0 0 0 0 4.8940 6.5803 -6.5785 C 0 0 0 0 0 0 5.1819 5.5017 -7.3898 O 0 0 0 0 0 0 4.5663 4.2538 -7.1106 C 0 0 0 0 0 0 2.9416 7.5631 -3.4592 C 0 0 0 0 0 0 2.2306 8.5276 -2.8014 C 0 0 0 0 0 0 1.6061 7.8330 -1.7241 C 0 0 0 0 0 0 1.9191 6.5372 -1.7067 N 0 0 0 0 0 0 2.7339 6.3872 -2.7710 N 0 0 0 0 0 0 3.1496 5.4957 -3.0065 H 0 0 0 0 0 0 0.7178 8.5525 -0.7476 C 0 0 0 0 0 0 0.5434 9.7714 -0.7906 O 0 0 0 0 0 0 0.1651 7.7264 0.1469 N 0 0 0 0 0 0 -0.6193 8.0921 1.1942 N 0 0 0 0 0 0 -0.9819 7.2102 2.0647 C 0 0 0 0 0 0 -0.5255 5.8024 2.1443 C 0 0 0 0 0 0 0.8405 5.4785 1.9843 C 0 0 0 0 0 0 1.2907 4.1399 2.0489 C 0 0 0 0 0 0 0.3622 3.1105 2.3111 C 0 0 0 0 0 0 -1.0035 3.4357 2.5015 C 0 0 0 0 0 0 -1.4597 4.7756 2.4229 C 0 0 0 0 0 0 -2.7824 5.1359 2.6003 O 0 0 0 0 0 0 -3.7450 4.1209 2.8475 C 0 0 0 0 0 0 0.8595 1.8243 2.3680 O 0 0 0 0 0 0 -0.0356 0.7555 2.6345 C 0 0 0 0 0 0 2.6088 3.7708 1.8761 O 0 0 0 0 0 0 3.5364 4.7549 1.4416 C 0 0 0 0 0 0 7.5427 9.4504 -7.6637 H 0 0 0 0 0 0 7.4750 8.9077 -9.3358 H 0 0 0 0 0 0 6.1219 9.8165 -8.6737 H 0 0 0 0 0 0 5.6371 9.9241 -6.3730 H 0 0 0 0 0 0 4.1939 9.7514 -4.4138 H 0 0 0 0 0 0 3.5972 5.5676 -5.1613 H 0 0 0 0 0 0 3.4788 4.3260 -7.1551 H 0 0 0 0 0 0 4.8782 3.5255 -7.8592 H 0 0 0 0 0 0 4.8664 3.8707 -6.1345 H 0 0 0 0 0 0 2.1478 9.5778 -3.0405 H 0 0 0 0 0 0 0.3906 6.7455 0.0471 H 0 0 0 0 0 0 -1.7068 7.5245 2.8165 H 0 0 0 0 0 0 1.5422 6.2817 1.8222 H 0 0 0 0 0 0 -1.7065 2.6474 2.7077 H 0 0 0 0 0 0 -3.7962 3.4091 2.0225 H 0 0 0 0 0 0 -3.5344 3.5882 3.7758 H 0 0 0 0 0 0 -4.7295 4.5777 2.9478 H 0 0 0 0 0 0 0.5197 -0.1824 2.6442 H 0 0 0 0 0 0 -0.8026 0.6753 1.8631 H 0 0 0 0 0 0 -0.5103 0.8664 3.6103 H 0 0 0 0 0 0 3.2228 5.2168 0.5045 H 0 0 0 0 0 0 3.6794 5.5286 2.1969 H 0 0 0 0 0 0 4.5037 4.2839 1.2677 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 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 43 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 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 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 32 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03987982 > 54.2341 > 0.000108616 > 1 > ZINC03987982-1230 $$$$ ZINC03987982 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.0746 9.0509 -8.1481 C 0 0 0 0 0 0 6.4827 7.8085 -7.8017 O 0 0 0 0 0 0 5.5537 7.7832 -6.7817 C 0 0 0 0 0 0 5.1620 8.9307 -6.0499 C 0 0 0 0 0 0 4.2083 8.8325 -5.0204 C 0 0 0 0 0 0 3.6237 7.5908 -4.6974 C 0 0 0 0 0 0 4.0157 6.4474 -5.4289 C 0 0 0 0 0 0 4.9755 6.5320 -6.4685 C 0 0 0 0 0 0 5.3929 5.4466 -7.2120 O 0 0 0 0 0 0 4.8211 4.1772 -6.9359 C 0 0 0 0 0 0 2.6302 7.5008 -3.6154 C 0 0 0 0 0 0 2.1915 8.5344 -2.7319 C 0 0 0 0 0 0 1.2817 7.9092 -1.9315 C 0 0 0 0 0 0 1.1825 6.5986 -2.3323 N 0 0 0 0 0 0 2.0146 6.3429 -3.3608 N 0 0 0 0 0 0 0.5488 5.8993 -1.9721 H 0 0 0 0 0 0 0.5494 8.5512 -0.8174 C 0 0 0 0 0 0 0.4757 9.7763 -0.7355 O 0 0 0 0 0 0 0.0544 7.7148 0.1072 N 0 0 0 0 0 0 -0.5927 8.1021 1.2369 N 0 0 0 0 0 0 -0.8653 7.2334 2.1524 C 0 0 0 0 0 0 -0.4206 5.8211 2.1809 C 0 0 0 0 0 0 0.9221 5.4897 1.8929 C 0 0 0 0 0 0 1.3602 4.1459 1.8882 C 0 0 0 0 0 0 0.4478 3.1203 2.2150 C 0 0 0 0 0 0 -0.8905 3.4540 2.5386 C 0 0 0 0 0 0 -1.3370 4.7993 2.5263 C 0 0 0 0 0 0 -2.6347 5.1696 2.8239 O 0 0 0 0 0 0 -3.5668 4.1663 3.2023 C 0 0 0 0 0 0 0.9329 1.8288 2.1959 O 0 0 0 0 0 0 0.0631 0.7644 2.5504 C 0 0 0 0 0 0 2.6500 3.7668 1.5801 O 0 0 0 0 0 0 3.5613 4.7543 1.1188 C 0 0 0 0 0 0 7.6333 9.4732 -7.3119 H 0 0 0 0 0 0 7.7759 8.8973 -8.9681 H 0 0 0 0 0 0 6.3261 9.7691 -8.4852 H 0 0 0 0 0 0 5.5792 9.9029 -6.2592 H 0 0 0 0 0 0 3.9275 9.7243 -4.4809 H 0 0 0 0 0 0 3.5629 5.5028 -5.1729 H 0 0 0 0 0 0 3.7419 4.1826 -7.0948 H 0 0 0 0 0 0 5.2493 3.4366 -7.6112 H 0 0 0 0 0 0 5.0366 3.8561 -5.9160 H 0 0 0 0 0 0 2.4929 9.5698 -2.6785 H 0 0 0 0 0 0 0.2127 6.7254 0.0191 H 0 0 0 0 0 0 -1.4914 7.5618 2.9832 H 0 0 0 0 0 0 1.6152 6.2910 1.6873 H 0 0 0 0 0 0 -1.5809 2.6677 2.7917 H 0 0 0 0 0 0 -3.7268 3.4461 2.3988 H 0 0 0 0 0 0 -3.2461 3.6413 4.1031 H 0 0 0 0 0 0 -4.5275 4.6333 3.4196 H 0 0 0 0 0 0 0.6097 -0.1772 2.4971 H 0 0 0 0 0 0 -0.7812 0.6932 1.8636 H 0 0 0 0 0 0 -0.3056 0.8729 3.5712 H 0 0 0 0 0 0 3.1898 5.2582 0.2251 H 0 0 0 0 0 0 3.7723 5.4941 1.8919 H 0 0 0 0 0 0 4.5051 4.2761 0.8568 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 11 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 15 2 0 0 0 12 43 1 0 0 0 12 13 2 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 21 22 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 32 1 0 0 0 25 26 2 0 0 0 25 30 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 33 55 1 0 0 0 33 56 1 0 0 0 M END > ZINC03987982 > 44.6689 > 8.09146e-05 > 1 > ZINC03987982-1231 $$$$ ZINC03988633 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -3.7866 2.5791 0.8231 C 0 0 0 0 0 0 -3.0456 3.3872 1.8765 C 0 0 0 0 0 0 -1.9424 2.8103 2.5386 C 0 0 0 0 0 0 -1.2391 3.5366 3.5181 C 0 0 0 0 0 0 -1.6375 4.8489 3.8538 C 0 0 0 0 0 0 -2.7421 5.4231 3.1903 C 0 0 0 0 0 0 -3.4442 4.7071 2.1967 C 0 0 0 0 0 0 -4.5124 5.2440 1.5740 N 0 0 0 0 0 0 -4.8163 6.4393 1.0152 C 0 0 0 0 0 0 -6.0387 6.6672 0.3456 C 0 0 0 0 0 0 -6.2026 7.9636 -0.2039 C 0 0 0 0 0 0 -5.2522 8.9060 -0.0653 N 0 0 0 0 0 0 -4.1555 8.5797 0.5982 C 0 0 0 0 0 0 -3.8837 7.3988 1.1283 N 0 0 0 0 0 0 -7.2752 8.3461 -0.9479 N 0 0 0 0 0 0 -7.7822 7.5165 -2.0384 C 0 0 0 0 0 0 -7.8427 9.6984 -0.8880 C 0 0 0 0 0 0 -8.8850 9.9030 0.2427 C 0 0 0 0 0 0 -8.2710 9.6506 1.6339 C 0 0 0 0 0 0 -9.3654 11.3638 0.1828 C 0 0 0 0 0 0 -10.1018 8.9807 0.0409 C 0 0 0 0 0 0 -7.0784 5.6277 0.2695 N 0 3 0 0 0 0 -8.2064 5.8931 0.6683 O 0 0 0 0 0 0 -6.7458 4.5229 -0.1526 O 0 5 0 0 0 0 -0.9107 5.6151 4.8643 C 0 0 0 0 0 0 0.3519 5.3593 5.2463 N 0 0 0 0 0 0 0.9711 4.6471 4.9014 H 0 0 0 0 0 0 0.5941 6.2970 6.1674 C 0 0 0 0 0 0 -0.4324 7.1127 6.3838 N 0 0 0 0 0 0 -1.4213 6.6649 5.5250 N 0 0 0 0 0 0 -4.8114 2.3861 1.1417 H 0 0 0 0 0 0 -3.8142 3.1202 -0.1234 H 0 0 0 0 0 0 -3.3042 1.6182 0.6435 H 0 0 0 0 0 0 -1.6308 1.8039 2.2997 H 0 0 0 0 0 0 -0.4036 3.0713 4.0184 H 0 0 0 0 0 0 -3.0467 6.4274 3.4493 H 0 0 0 0 0 0 -5.1481 4.5241 1.2593 H 0 0 0 0 0 0 -3.4010 9.3451 0.6990 H 0 0 0 0 0 0 -7.0815 6.7196 -2.2911 H 0 0 0 0 0 0 -8.7327 7.0578 -1.7648 H 0 0 0 0 0 0 -7.9369 8.1030 -2.9444 H 0 0 0 0 0 0 -7.0426 10.4319 -0.7782 H 0 0 0 0 0 0 -8.3050 9.9413 -1.8453 H 0 0 0 0 0 0 -7.3597 10.2324 1.7778 H 0 0 0 0 0 0 -8.9647 9.9231 2.4298 H 0 0 0 0 0 0 -8.0211 8.6003 1.7819 H 0 0 0 0 0 0 -9.8190 11.5958 -0.7815 H 0 0 0 0 0 0 -10.1099 11.5729 0.9519 H 0 0 0 0 0 0 -8.5391 12.0602 0.3316 H 0 0 0 0 0 0 -9.8307 7.9302 0.1404 H 0 0 0 0 0 0 -10.8788 9.1796 0.7795 H 0 0 0 0 0 0 -10.5438 9.1136 -0.9468 H 0 0 0 0 0 0 1.5358 6.3910 6.6891 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 25 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 39 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 20 1 0 0 0 18 21 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 28 29 2 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03988633 > -80.6971 > 9.13566e-05 > 1 > ZINC03988633-1232 $$$$ ZINC03988636 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -4.5530 2.6321 3.1843 C 0 0 0 0 0 0 -3.2932 3.2581 2.6076 C 0 0 0 0 0 0 -2.0641 3.0744 3.2741 C 0 0 0 0 0 0 -0.8832 3.6441 2.7617 C 0 0 0 0 0 0 -0.9207 4.4096 1.5746 C 0 0 0 0 0 0 -2.1474 4.5762 0.9005 C 0 0 0 0 0 0 -3.3373 4.0190 1.4148 C 0 0 0 0 0 0 -4.5091 4.1651 0.7667 N 0 0 0 0 0 0 -5.1833 5.1924 0.1993 C 0 0 0 0 0 0 -6.4967 5.0444 -0.2955 C 0 0 0 0 0 0 -7.0817 6.2196 -0.8205 C 0 0 0 0 0 0 -6.4199 7.3887 -0.8590 N 0 0 0 0 0 0 -5.1846 7.3980 -0.3844 C 0 0 0 0 0 0 -4.5388 6.3708 0.1445 N 0 0 0 0 0 0 -8.3434 6.2713 -1.3050 N 0 0 0 0 0 0 -8.6457 5.6913 -2.6084 C 0 0 0 0 0 0 -9.3249 7.2399 -0.8150 C 0 0 0 0 0 0 -10.1095 6.7642 0.4348 C 0 0 0 0 0 0 -9.1857 6.6186 1.6601 C 0 0 0 0 0 0 -11.1729 7.8284 0.7582 C 0 0 0 0 0 0 -10.8204 5.4250 0.1586 C 0 0 0 0 0 0 -7.2177 3.7632 -0.2144 N 0 3 0 0 0 0 -7.3067 3.2356 0.8911 O 0 0 0 0 0 0 -7.6303 3.2490 -1.2479 O 0 5 0 0 0 0 0.3261 5.0106 0.9990 C 0 0 0 0 0 0 0.4921 5.1075 -0.2147 O 0 0 0 0 0 0 1.2012 5.4818 1.8938 N 0 0 0 0 0 0 2.4526 6.1331 1.5351 C 0 0 0 0 0 0 -4.9456 1.8728 2.5075 H 0 0 0 0 0 0 -4.3589 2.1573 4.1460 H 0 0 0 0 0 0 -5.3213 3.3911 3.3366 H 0 0 0 0 0 0 -2.0195 2.4888 4.1808 H 0 0 0 0 0 0 0.0506 3.4745 3.2780 H 0 0 0 0 0 0 -2.1678 5.1440 -0.0195 H 0 0 0 0 0 0 -5.1270 3.3930 0.9716 H 0 0 0 0 0 0 -4.6567 8.3391 -0.4201 H 0 0 0 0 0 0 -7.7846 5.1617 -3.0189 H 0 0 0 0 0 0 -9.4708 4.9828 -2.5296 H 0 0 0 0 0 0 -8.9222 6.4664 -3.3239 H 0 0 0 0 0 0 -8.8262 8.1859 -0.5969 H 0 0 0 0 0 0 -10.0306 7.4694 -1.6147 H 0 0 0 0 0 0 -8.5987 7.5227 1.8262 H 0 0 0 0 0 0 -9.7595 6.4287 2.5677 H 0 0 0 0 0 0 -8.4916 5.7872 1.5528 H 0 0 0 0 0 0 -11.8649 7.9669 -0.0735 H 0 0 0 0 0 0 -11.7656 7.5512 1.6308 H 0 0 0 0 0 0 -10.7162 8.7965 0.9678 H 0 0 0 0 0 0 -10.1087 4.6205 -0.0294 H 0 0 0 0 0 0 -11.4348 5.1177 1.0053 H 0 0 0 0 0 0 -11.4716 5.4937 -0.7132 H 0 0 0 0 0 0 0.9517 5.4111 2.8672 H 0 0 0 0 0 0 2.2634 7.0281 0.9401 H 0 0 0 0 0 0 3.0014 6.4254 2.4301 H 0 0 0 0 0 0 3.0824 5.4618 0.9490 H 0 0 0 0 0 0 1 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 25 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 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 36 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 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 20 1 0 0 0 18 21 1 0 0 0 19 42 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 20 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M CHG 2 22 1 24 -1 M END > ZINC03988636 > -86.2144 > 7.68577e-05 > 1 > ZINC03988636-1233 $$$$ ZINC03990175 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 8.8661 2.2012 6.8645 C 0 0 0 0 0 0 9.0607 3.5863 6.6248 O 0 0 0 0 0 0 8.0004 4.3264 6.1432 C 0 0 0 0 0 0 6.7155 3.7839 5.8936 C 0 0 0 0 0 0 5.6789 4.5970 5.4006 C 0 0 0 0 0 0 5.9043 5.9633 5.1411 C 0 0 0 0 0 0 7.1806 6.5061 5.3972 C 0 0 0 0 0 0 8.2332 5.6993 5.8972 C 0 0 0 0 0 0 9.5002 6.1777 6.1625 O 0 0 0 0 0 0 9.7511 7.5626 5.9799 C 0 0 0 0 0 0 4.8325 6.8171 4.6141 C 0 0 0 0 0 0 3.8627 6.5376 3.5928 C 0 0 0 0 0 0 3.1029 7.6791 3.5513 C 0 0 0 0 0 0 3.6307 8.5508 4.4699 N 0 0 0 0 0 0 3.2867 9.4828 4.6641 H 0 0 0 0 0 0 4.6886 8.0371 5.1170 N 0 0 0 0 0 0 3.7378 5.3225 2.8211 C 0 0 0 0 0 0 2.7358 4.9382 1.9954 C 0 0 0 0 0 0 1.5752 5.7355 1.7666 C 0 0 0 0 0 0 0.6247 6.3607 1.5463 N 0 0 0 0 0 0 2.8197 3.6500 1.3017 C 0 0 0 0 0 0 3.7384 2.8438 1.4482 O 0 0 0 0 0 0 1.7961 3.3908 0.4661 N 0 0 0 0 0 0 1.6446 2.1742 -0.3293 C 0 0 0 0 0 0 0.1439 1.8722 -0.5215 C 0 0 0 0 0 0 -0.1521 0.3697 -0.6811 C 0 0 0 0 0 0 0.2652 -0.2428 -2.0259 C 0 0 0 0 0 0 1.7531 -0.0736 -2.3754 C 0 0 0 0 0 0 2.0997 1.3638 -2.7928 C 0 0 0 0 0 0 2.4414 2.3303 -1.6446 C 0 0 0 0 0 0 8.1039 2.0319 7.6262 H 0 0 0 0 0 0 8.5909 1.6729 5.9508 H 0 0 0 0 0 0 9.7969 1.7664 7.2283 H 0 0 0 0 0 0 6.4969 2.7434 6.0751 H 0 0 0 0 0 0 4.7034 4.1667 5.2290 H 0 0 0 0 0 0 7.3251 7.5564 5.1971 H 0 0 0 0 0 0 9.6226 7.8567 4.9375 H 0 0 0 0 0 0 9.1037 8.1723 6.6118 H 0 0 0 0 0 0 10.7821 7.7800 6.2584 H 0 0 0 0 0 0 2.2503 7.9631 2.9518 H 0 0 0 0 0 0 4.5677 4.6342 2.9068 H 0 0 0 0 0 0 1.0602 4.0751 0.3662 H 0 0 0 0 0 0 2.0764 1.3458 0.2375 H 0 0 0 0 0 0 -0.2670 2.4404 -1.3572 H 0 0 0 0 0 0 -0.4030 2.2050 0.3622 H 0 0 0 0 0 0 0.3159 -0.1848 0.1337 H 0 0 0 0 0 0 -1.2246 0.2134 -0.5583 H 0 0 0 0 0 0 0.0344 -1.3087 -1.9989 H 0 0 0 0 0 0 -0.3524 0.1677 -2.8260 H 0 0 0 0 0 0 2.3952 -0.4159 -1.5626 H 0 0 0 0 0 0 1.9701 -0.7301 -3.2193 H 0 0 0 0 0 0 2.9534 1.3384 -3.4715 H 0 0 0 0 0 0 1.2809 1.7761 -3.3837 H 0 0 0 0 0 0 3.5011 2.2227 -1.4061 H 0 0 0 0 0 0 2.3344 3.3463 -2.0274 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 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 40 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 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 30 1 0 0 0 24 25 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 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03990175 > 37.5286 > 8.57632e-05 > 1 > ZINC03990175-1234 $$$$ ZINC03990175 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 8.9343 2.2753 7.0443 C 0 0 0 0 0 0 9.1049 3.6429 6.7047 O 0 0 0 0 0 0 8.0201 4.3409 6.2165 C 0 0 0 0 0 0 6.7285 3.7785 6.0685 C 0 0 0 0 0 0 5.6668 4.5509 5.5644 C 0 0 0 0 0 0 5.8699 5.8949 5.1968 C 0 0 0 0 0 0 7.1552 6.4560 5.3454 C 0 0 0 0 0 0 8.2350 5.6897 5.8510 C 0 0 0 0 0 0 9.5120 6.1862 6.0145 O 0 0 0 0 0 0 9.7863 7.5128 5.5906 C 0 0 0 0 0 0 4.7668 6.6993 4.6813 C 0 0 0 0 0 0 3.8183 6.4553 3.7201 C 0 0 0 0 0 0 3.0318 7.6521 3.7342 C 0 0 0 0 0 0 3.4598 8.5468 4.6102 N 0 0 0 0 0 0 5.0457 8.4000 5.9255 H 0 0 0 0 0 0 4.5202 7.9547 5.1847 N 0 0 0 0 0 0 3.6961 5.2547 2.9272 C 0 0 0 0 0 0 2.7156 4.9045 2.0619 C 0 0 0 0 0 0 1.5803 5.7280 1.7984 C 0 0 0 0 0 0 0.6392 6.3516 1.5391 N 0 0 0 0 0 0 2.7970 3.6229 1.3556 C 0 0 0 0 0 0 3.6927 2.7949 1.5248 O 0 0 0 0 0 0 1.7990 3.3962 0.4807 N 0 0 0 0 0 0 1.6488 2.1937 -0.3357 C 0 0 0 0 0 0 0.1495 1.9281 -0.5842 C 0 0 0 0 0 0 -0.1740 0.4349 -0.7744 C 0 0 0 0 0 0 0.2770 -0.1697 -2.1120 C 0 0 0 0 0 0 1.7796 -0.0298 -2.4069 C 0 0 0 0 0 0 2.1724 1.4046 -2.7926 C 0 0 0 0 0 0 2.4945 2.3487 -1.6203 C 0 0 0 0 0 0 8.2090 2.1519 7.8496 H 0 0 0 0 0 0 8.6229 1.6855 6.1811 H 0 0 0 0 0 0 9.8846 1.8714 7.3930 H 0 0 0 0 0 0 6.5241 2.7537 6.3364 H 0 0 0 0 0 0 4.6868 4.1067 5.4646 H 0 0 0 0 0 0 7.2952 7.4840 5.0505 H 0 0 0 0 0 0 9.5899 7.6405 4.5251 H 0 0 0 0 0 0 9.2048 8.2409 6.1575 H 0 0 0 0 0 0 10.8406 7.7318 5.7589 H 0 0 0 0 0 0 2.1701 7.9133 3.1380 H 0 0 0 0 0 0 4.5044 4.5443 3.0337 H 0 0 0 0 0 0 1.0825 4.0990 0.3648 H 0 0 0 0 0 0 2.0420 1.3488 0.2346 H 0 0 0 0 0 0 -0.2190 2.5163 -1.4259 H 0 0 0 0 0 0 -0.4206 2.2622 0.2842 H 0 0 0 0 0 0 0.2523 -0.1403 0.0487 H 0 0 0 0 0 0 -1.2534 0.3017 -0.6915 H 0 0 0 0 0 0 0.0216 -1.2304 -2.1076 H 0 0 0 0 0 0 -0.3027 0.2650 -2.9275 H 0 0 0 0 0 0 2.3849 -0.3968 -1.5768 H 0 0 0 0 0 0 2.0116 -0.6802 -3.2515 H 0 0 0 0 0 0 3.0486 1.3688 -3.4413 H 0 0 0 0 0 0 1.3841 1.8427 -3.4060 H 0 0 0 0 0 0 3.5426 2.2151 -1.3466 H 0 0 0 0 0 0 2.4226 3.3716 -1.9928 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 16 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 40 1 0 0 0 13 14 2 0 0 0 14 16 1 0 0 0 15 16 1 0 0 0 17 18 2 0 0 0 17 41 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 19 20 3 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 30 1 0 0 0 24 25 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 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 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC03990175 > 37.7357 > 7.64102e-05 > 1 > ZINC03990175-1235 $$$$ ZINC03991923 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.5680 -3.5106 3.5706 C 0 0 0 0 0 0 -5.7169 -2.4229 2.9132 C 0 0 0 0 0 0 -4.5674 -3.0369 2.3517 O 0 0 0 0 0 0 -3.6657 -2.2498 1.6648 C 0 0 0 0 0 0 -3.7832 -0.8438 1.5447 C 0 0 0 0 0 0 -2.8247 -0.1029 0.8308 C 0 0 0 0 0 0 -1.7296 -0.7470 0.2183 C 0 0 0 0 0 0 -1.6136 -2.1469 0.3397 C 0 0 0 0 0 0 -2.5714 -2.9065 1.0579 C 0 0 0 0 0 0 -2.5034 -4.2769 1.2074 O 0 0 0 0 0 0 -1.4556 -4.9795 0.5578 C 0 0 0 0 0 0 -0.6945 -0.0215 -0.5466 C 0 0 0 0 0 0 -0.7833 1.0511 -1.3682 C 0 0 0 0 0 0 0.4169 1.5865 -1.9230 C 0 0 0 0 0 0 1.4144 2.0031 -2.3363 N 0 0 0 0 0 0 -2.0356 1.6875 -1.7715 C 0 0 0 0 0 0 -3.0939 1.0817 -1.9336 O 0 0 0 0 0 0 -1.9213 3.0220 -1.9257 N 0 0 0 0 0 0 -2.8507 3.9257 -2.3452 C 0 0 0 0 0 0 -2.8079 5.2925 -2.1246 C 0 0 0 0 0 0 -3.8783 6.0056 -2.7767 C 0 0 0 0 0 0 -4.7394 5.1662 -3.4353 C 0 0 0 0 0 0 -4.2590 3.5058 -3.3023 S 0 0 0 0 0 0 -5.9467 5.5737 -4.2148 C 0 0 0 0 0 0 -6.3384 7.0359 -3.9448 C 0 0 0 0 0 0 -5.0982 7.9463 -3.8843 C 0 0 0 0 0 0 -4.1035 7.5001 -2.7928 C 0 0 0 0 0 0 -1.7157 5.9275 -1.3154 C 0 0 0 0 0 0 -0.5720 5.4856 -1.2683 O 0 0 0 0 0 0 -2.0770 6.9475 -0.5477 N 0 0 0 0 0 0 -6.0084 -4.0213 4.3544 H 0 0 0 0 0 0 -7.4669 -3.0876 4.0186 H 0 0 0 0 0 0 -6.8756 -4.2577 2.8387 H 0 0 0 0 0 0 -5.4266 -1.6830 3.6607 H 0 0 0 0 0 0 -6.2983 -1.9204 2.1384 H 0 0 0 0 0 0 -4.6034 -0.3050 1.9915 H 0 0 0 0 0 0 -2.9438 0.9679 0.7637 H 0 0 0 0 0 0 -0.7732 -2.6277 -0.1353 H 0 0 0 0 0 0 -0.4783 -4.6754 0.9348 H 0 0 0 0 0 0 -1.5655 -6.0463 0.7520 H 0 0 0 0 0 0 -1.4893 -4.8366 -0.5231 H 0 0 0 0 0 0 0.3047 -0.4001 -0.3840 H 0 0 0 0 0 0 -1.0366 3.4453 -1.6678 H 0 0 0 0 0 0 -5.7343 5.4463 -5.2770 H 0 0 0 0 0 0 -6.7840 4.9123 -3.9887 H 0 0 0 0 0 0 -7.0436 7.3833 -4.7007 H 0 0 0 0 0 0 -6.8592 7.0941 -2.9880 H 0 0 0 0 0 0 -4.5990 7.9123 -4.8539 H 0 0 0 0 0 0 -5.3892 8.9853 -3.7267 H 0 0 0 0 0 0 -3.1617 8.0317 -2.9353 H 0 0 0 0 0 0 -4.4946 7.8162 -1.8258 H 0 0 0 0 0 0 -3.0383 7.2431 -0.5342 H 0 0 0 0 0 0 -1.3769 7.3701 0.0402 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 12 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 39 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 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 23 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 28 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 24 25 1 0 0 0 24 44 1 0 0 0 24 45 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 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC03991923 > 14.4095 > 5.95392e-05 > 1 > ZINC03991923-1236 $$$$ ZINC03992899 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -3.2864 6.6601 0.2934 C 0 0 0 0 0 0 -2.4722 7.5526 1.0398 O 0 0 0 0 0 0 -1.2218 7.1190 1.4347 C 0 0 0 0 0 0 -0.6843 5.8439 1.1373 C 0 0 0 0 0 0 0.6092 5.4839 1.5770 C 0 0 0 0 0 0 1.3613 6.4144 2.3254 C 0 0 0 0 0 0 0.8449 7.6962 2.6354 C 0 0 0 0 0 0 -0.4487 8.0279 2.1811 C 0 0 0 0 0 0 -0.9918 9.2478 2.4528 O 0 0 0 0 0 0 1.5303 8.6485 3.3620 O 0 0 0 0 0 0 2.8356 8.3384 3.8238 C 0 0 0 0 0 0 1.2061 4.1577 1.3268 C 0 0 0 0 0 0 0.5882 2.9712 1.1355 C 0 0 0 0 0 0 -0.8881 2.6371 1.2082 C 0 0 0 0 0 0 -0.9651 1.1062 1.2915 C 0 0 0 0 0 0 0.4068 0.5915 0.9082 C 0 0 0 0 0 0 0.6848 -0.7089 0.6594 C 0 0 0 0 0 0 1.9304 -1.3545 0.2031 C 0 0 0 0 0 0 2.7465 -0.7975 -0.8049 C 0 0 0 0 0 0 3.9383 -1.4426 -1.2101 C 0 0 0 0 0 0 4.2875 -2.6674 -0.6108 C 0 0 0 0 0 0 3.4853 -3.2537 0.3914 C 0 0 0 0 0 0 2.3044 -2.5811 0.7911 C 0 0 0 0 0 0 3.9057 -4.4556 0.9241 O 0 0 0 0 0 0 3.1384 -5.0401 1.9644 C 0 0 0 0 0 0 5.4348 -3.2718 -1.0295 O 0 0 0 0 0 0 4.7991 -0.9554 -2.1733 O 0 0 0 0 0 0 4.5936 0.3739 -2.6304 C 0 0 0 0 0 0 1.3401 1.7327 0.9043 C 0 0 0 0 0 0 2.5618 1.6788 0.7686 O 0 0 0 0 0 0 -4.2380 7.1423 0.0697 H 0 0 0 0 0 0 -2.8203 6.3955 -0.6568 H 0 0 0 0 0 0 -3.5025 5.7510 0.8564 H 0 0 0 0 0 0 -1.2514 5.1456 0.5488 H 0 0 0 0 0 0 2.3431 6.1211 2.6632 H 0 0 0 0 0 0 -1.8542 9.2835 2.0656 H 0 0 0 0 0 0 2.8255 7.4872 4.5058 H 0 0 0 0 0 0 3.5137 8.1322 2.9947 H 0 0 0 0 0 0 3.2346 9.1929 4.3703 H 0 0 0 0 0 0 2.2864 4.1631 1.2593 H 0 0 0 0 0 0 -1.3693 3.1182 2.0608 H 0 0 0 0 0 0 -1.3757 2.9747 0.2935 H 0 0 0 0 0 0 -1.7390 0.7008 0.6384 H 0 0 0 0 0 0 -1.1843 0.7897 2.3123 H 0 0 0 0 0 0 -0.1495 -1.3908 0.7358 H 0 0 0 0 0 0 2.4416 0.1298 -1.2625 H 0 0 0 0 0 0 1.6670 -2.9932 1.5574 H 0 0 0 0 0 0 3.6150 -5.9670 2.2831 H 0 0 0 0 0 0 3.0799 -4.3839 2.8337 H 0 0 0 0 0 0 2.1313 -5.2869 1.6262 H 0 0 0 0 0 0 5.8318 -2.7200 -1.6877 H 0 0 0 0 0 0 3.6639 0.4607 -3.1940 H 0 0 0 0 0 0 4.5817 1.0852 -1.8028 H 0 0 0 0 0 0 5.4091 0.6566 -3.2960 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 12 1 0 0 0 6 7 2 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 36 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 29 1 0 0 0 13 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 15 43 1 0 0 0 15 44 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 2 0 0 0 21 26 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 30 2 0 0 0 M END > ZINC03992899 > 33.9735 > 5.76815e-05 > 1 > ZINC03992899-1237 $$$$ ZINC03993102 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.6213 3.9371 -3.5827 C 0 0 0 0 0 0 0.6476 3.1751 -2.6756 C 0 0 0 0 0 0 0.9278 1.6690 -2.6375 C 0 0 0 0 0 0 -0.0227 1.0626 -1.7754 O 0 0 0 0 0 0 0.0682 -0.2936 -1.5401 C 0 0 0 0 0 0 1.0061 -1.1393 -2.1813 C 0 0 0 0 0 0 1.0445 -2.5143 -1.8910 C 0 0 0 0 0 0 0.1582 -3.0696 -0.9431 C 0 0 0 0 0 0 -0.7899 -2.2328 -0.3202 C 0 0 0 0 0 0 -0.8406 -0.8455 -0.6081 C 0 0 0 0 0 0 -1.7385 0.0232 -0.0219 O 0 0 0 0 0 0 -2.6513 -0.4864 0.9380 C 0 0 0 0 0 0 0.1697 -4.5077 -0.6038 C 0 0 0 0 0 0 1.2104 -5.2342 -0.3728 N 0 0 0 0 0 0 2.4410 -4.6579 -0.3394 N 0 0 0 0 0 0 3.6100 -5.2869 -0.1692 C 0 0 0 0 0 0 3.7314 -6.4940 0.0445 O 0 0 0 0 0 0 4.7879 -4.3476 -0.2659 C 0 0 0 0 0 0 4.5985 -3.0352 -0.6128 N 0 0 0 0 0 0 5.8391 -2.5582 -0.5997 C 0 0 0 0 0 0 6.2825 -1.3199 -0.8624 N 0 0 0 0 0 0 7.5880 -1.0672 -0.7851 C 0 0 0 0 0 0 8.5070 -2.0938 -0.4323 C 0 0 0 0 0 0 8.0543 -3.3657 -0.1646 C 0 0 0 0 0 0 6.7186 -3.5913 -0.2500 N 0 0 0 0 0 0 6.0359 -4.7446 -0.0375 N 0 0 0 0 0 0 8.9693 -4.5137 0.2173 C 0 0 0 0 0 0 8.0936 0.3283 -1.0771 C 0 0 0 0 0 0 2.6509 3.8173 -3.2442 H 0 0 0 0 0 0 1.5620 3.5813 -4.6117 H 0 0 0 0 0 0 1.3946 5.0035 -3.5863 H 0 0 0 0 0 0 -0.3748 3.3427 -3.0163 H 0 0 0 0 0 0 0.7028 3.5769 -1.6632 H 0 0 0 0 0 0 1.9403 1.4903 -2.2713 H 0 0 0 0 0 0 0.8460 1.2522 -3.6425 H 0 0 0 0 0 0 1.7093 -0.7582 -2.9054 H 0 0 0 0 0 0 1.7586 -3.1386 -2.4095 H 0 0 0 0 0 0 -1.4692 -2.6752 0.3920 H 0 0 0 0 0 0 -3.3117 -1.2368 0.5016 H 0 0 0 0 0 0 -2.1310 -0.9142 1.7960 H 0 0 0 0 0 0 -3.2763 0.3275 1.3053 H 0 0 0 0 0 0 -0.8028 -4.9954 -0.5274 H 0 0 0 0 0 0 2.5088 -3.6585 -0.4938 H 0 0 0 0 0 0 9.5695 -1.8755 -0.3730 H 0 0 0 0 0 0 8.8734 -5.3256 -0.5044 H 0 0 0 0 0 0 10.0130 -4.2025 0.2494 H 0 0 0 0 0 0 8.6946 -4.9015 1.1988 H 0 0 0 0 0 0 8.6167 0.7320 -0.2103 H 0 0 0 0 0 0 8.7805 0.3141 -1.9233 H 0 0 0 0 0 0 7.2693 1.0002 -1.3196 H 0 0 0 0 0 0 1 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 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 13 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 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 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 26 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 22 23 1 0 0 0 22 28 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 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 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC03993102 > 22.0014 > 0.000121366 > 1 > ZINC03993102-1238 $$$$ ZINC03993202 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 7.6253 -5.4061 -3.6515 C 0 0 0 0 0 0 8.1988 -5.1072 -2.3825 C 0 0 0 0 0 0 7.3766 -4.1625 -1.8382 C 0 0 0 0 0 0 6.3440 -3.8546 -2.6669 O 0 0 0 0 0 0 6.5056 -4.6250 -3.7805 C 0 0 0 0 0 0 5.5513 -4.5154 -4.8471 C 0 0 0 0 0 0 4.4328 -3.7838 -5.0483 C 0 0 0 0 0 0 3.8894 -2.8325 -4.1066 C 0 0 0 0 0 0 2.8245 -2.1621 -4.3504 N 0 0 0 0 0 0 2.4207 -1.3162 -3.4069 N 0 0 0 0 0 0 1.3066 -0.5085 -3.4767 C 0 0 0 0 0 0 0.5646 -0.5668 -4.5658 N 0 0 0 0 0 0 -0.4706 0.2522 -4.5180 C 0 0 0 0 0 0 -0.7902 1.0594 -3.5180 N 0 0 0 0 0 0 0.0515 0.9979 -2.4989 C 0 0 0 0 0 0 1.1316 0.2355 -2.4078 N 0 0 0 0 0 0 -0.2241 1.8303 -1.4032 N 0 0 0 0 0 0 0.6884 1.9768 -0.2582 C 0 0 0 0 0 0 -0.0560 2.0013 1.0882 C 0 0 0 0 0 0 -1.1397 3.0831 1.1022 C 0 0 0 0 0 0 -2.0817 2.8694 -0.0860 C 0 0 0 0 0 0 -1.3039 2.8302 -1.4130 C 0 0 0 0 0 0 -1.3213 0.2628 -5.6338 N 0 0 0 0 0 0 -2.6236 0.9473 -5.6355 C 0 0 0 0 0 0 -2.9108 1.6680 -6.9641 C 0 0 0 0 0 0 -2.7861 0.7095 -8.1515 C 0 0 0 0 0 0 -1.4005 0.0585 -8.1290 C 0 0 0 0 0 0 -1.1318 -0.6370 -6.7830 C 0 0 0 0 0 0 7.5477 -3.5482 -0.5557 N 0 3 0 0 0 0 8.5095 -3.8858 0.1279 O 0 0 0 0 0 0 6.7188 -2.7134 -0.2085 O 0 5 0 0 0 0 7.9881 -6.1105 -4.3863 H 0 0 0 0 0 0 9.0864 -5.5199 -1.9250 H 0 0 0 0 0 0 5.7921 -5.1711 -5.6718 H 0 0 0 0 0 0 3.8929 -3.9072 -5.9761 H 0 0 0 0 0 0 4.4315 -2.7110 -3.1715 H 0 0 0 0 0 0 2.9267 -1.2082 -2.5417 H 0 0 0 0 0 0 1.4295 1.1789 -0.2179 H 0 0 0 0 0 0 1.2516 2.9011 -0.3897 H 0 0 0 0 0 0 -0.5074 1.0251 1.2711 H 0 0 0 0 0 0 0.6517 2.1701 1.9006 H 0 0 0 0 0 0 -0.6801 4.0702 1.0389 H 0 0 0 0 0 0 -1.6963 3.0519 2.0393 H 0 0 0 0 0 0 -2.8299 3.6621 -0.1178 H 0 0 0 0 0 0 -2.6292 1.9343 0.0410 H 0 0 0 0 0 0 -0.8607 3.8057 -1.6149 H 0 0 0 0 0 0 -2.0192 2.6560 -2.2166 H 0 0 0 0 0 0 -3.3963 0.2032 -5.4404 H 0 0 0 0 0 0 -2.7039 1.6785 -4.8313 H 0 0 0 0 0 0 -2.2125 2.4975 -7.0847 H 0 0 0 0 0 0 -3.9089 2.1065 -6.9400 H 0 0 0 0 0 0 -2.9399 1.2437 -9.0894 H 0 0 0 0 0 0 -3.5585 -0.0583 -8.0926 H 0 0 0 0 0 0 -0.6348 0.8156 -8.3040 H 0 0 0 0 0 0 -1.3116 -0.6623 -8.9425 H 0 0 0 0 0 0 -0.1234 -1.0501 -6.8159 H 0 0 0 0 0 0 -1.8006 -1.4893 -6.6609 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 29 1 0 0 0 4 5 1 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 10 11 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 13 14 1 0 0 0 13 23 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 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 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC03993202 > -178.029 > 9.23773e-05 > 1 > ZINC03993202-1239 $$$$ ZINC03998887 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.1230 2.4273 -5.2912 C 0 0 0 0 0 0 0.4005 2.2271 -3.8631 C 0 0 0 0 0 0 -0.6048 1.6154 -2.9909 N 0 0 0 0 0 0 -0.4882 0.1570 -2.9339 C 0 0 0 0 0 0 0.3817 -0.3044 -1.7573 C 0 0 0 0 0 0 -1.5412 2.3308 -2.3019 C 0 0 0 0 0 0 -1.7168 3.7159 -2.5279 C 0 0 0 0 0 0 -2.6795 4.4530 -1.8146 C 0 0 0 0 0 0 -3.4952 3.8423 -0.8366 C 0 0 0 0 0 0 -3.3420 2.4511 -0.6154 C 0 0 0 0 0 0 -2.3769 1.7160 -1.3370 C 0 0 0 0 0 0 -4.1139 1.7924 0.3047 O 0 0 0 0 0 0 -4.5183 4.6294 -0.0867 C 0 0 0 0 0 0 -4.4708 5.8299 0.3528 N 0 0 0 0 0 0 -3.3025 6.5921 0.3278 C 0 0 0 0 0 0 -2.1238 6.1690 0.9880 C 0 0 0 0 0 0 -0.9636 6.9670 0.9502 C 0 0 0 0 0 0 -0.9868 8.1991 0.2695 C 0 0 0 0 0 0 -2.1580 8.6357 -0.3785 C 0 0 0 0 0 0 -3.3166 7.8350 -0.3399 C 0 0 0 0 0 0 0.4873 9.2194 0.2270 S 0 0 0 0 0 0 1.6583 8.3620 0.4619 O 0 0 0 0 0 0 0.4138 10.1006 -0.9476 O 0 0 0 0 0 0 0.3070 10.2203 1.6222 N 0 0 0 0 0 0 -0.6683 11.3135 1.6420 C 0 0 0 0 0 0 -1.2674 11.2828 3.0500 C 0 0 0 0 0 0 -0.1538 10.6804 3.9026 C 0 0 0 0 0 0 0.5087 9.6706 2.9642 C 0 0 0 0 0 0 -0.3991 1.4761 -5.7464 H 0 0 0 0 0 0 -1.0011 3.0721 -5.3141 H 0 0 0 0 0 0 0.6400 2.8854 -5.9207 H 0 0 0 0 0 0 0.7421 3.1741 -3.4439 H 0 0 0 0 0 0 1.2934 1.6004 -3.8940 H 0 0 0 0 0 0 -1.4763 -0.3012 -2.8847 H 0 0 0 0 0 0 -0.0565 -0.2148 -3.8648 H 0 0 0 0 0 0 0.4538 -1.3918 -1.7333 H 0 0 0 0 0 0 1.3943 0.0911 -1.8393 H 0 0 0 0 0 0 -0.0231 0.0226 -0.7999 H 0 0 0 0 0 0 -1.1267 4.2458 -3.2590 H 0 0 0 0 0 0 -2.7899 5.5046 -2.0323 H 0 0 0 0 0 0 -2.2807 0.6633 -1.1290 H 0 0 0 0 0 0 -3.9164 0.8713 0.3849 H 0 0 0 0 0 0 -5.4415 4.0745 0.1003 H 0 0 0 0 0 0 -2.1038 5.2281 1.5192 H 0 0 0 0 0 0 -0.0565 6.6436 1.4394 H 0 0 0 0 0 0 -2.1594 9.5810 -0.9010 H 0 0 0 0 0 0 -4.2176 8.1722 -0.8321 H 0 0 0 0 0 0 -0.1455 12.2512 1.4491 H 0 0 0 0 0 0 -1.4267 11.1880 0.8686 H 0 0 0 0 0 0 -2.1400 10.6280 3.0651 H 0 0 0 0 0 0 -1.5814 12.2682 3.3960 H 0 0 0 0 0 0 -0.5210 10.2251 4.8229 H 0 0 0 0 0 0 0.5642 11.4556 4.1745 H 0 0 0 0 0 0 0.0190 8.6993 3.0378 H 0 0 0 0 0 0 1.5715 9.5314 3.1680 H 0 0 0 0 0 0 1 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 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 40 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 2 0 0 0 13 43 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 44 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 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 28 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC03998887 > 24.2716 > 7.55479e-05 > 1 > ZINC03998887-1240 $$$$ ZINC04000768 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.6375 0.8780 1.3259 C 0 0 0 0 0 0 3.9738 -0.4598 0.9258 C 0 0 0 0 0 0 2.7615 -0.7484 1.8394 C 0 0 0 0 0 0 1.5400 0.0851 1.4755 C 0 0 0 0 0 0 0.7227 0.1792 2.5362 O 0 0 0 0 0 0 1.3067 0.6940 0.2882 C 0 0 0 0 0 0 2.3354 0.5462 -0.7842 C 0 0 0 0 0 0 2.3185 1.1646 -1.8485 O 0 0 0 0 0 0 3.4953 -0.4277 -0.5447 C 0 0 0 0 0 0 0.0189 1.4998 0.0128 C 0 0 0 0 0 0 -0.7446 0.9735 0.5853 H 0 0 0 0 0 0 0.0476 2.8879 0.6569 C 0 0 0 0 0 0 1.2119 3.6883 0.6110 C 0 0 0 0 0 0 1.2247 4.9620 1.2115 C 0 0 0 0 0 0 0.0736 5.4485 1.8628 C 0 0 0 0 0 0 -1.0906 4.6553 1.9106 C 0 0 0 0 0 0 -1.1039 3.3815 1.3095 C 0 0 0 0 0 0 0.0853 6.7654 2.4792 C 0 0 0 0 0 0 0.0944 7.8127 2.9714 N 0 0 0 0 0 0 -0.5358 1.3455 -1.4246 C 0 0 0 0 0 0 -0.9132 0.1365 -1.9101 C 0 0 0 0 0 0 -1.4428 -0.1623 -3.3077 C 0 0 0 0 0 0 -1.9496 1.0991 -4.0409 C 0 0 0 0 0 0 -0.9335 2.2435 -3.8230 C 0 0 0 0 0 0 -0.6442 2.5216 -2.3435 C 0 0 0 0 0 0 -0.5358 3.6994 -2.0080 O 0 0 0 0 0 0 -3.3529 1.4913 -3.5245 C 0 0 0 0 0 0 -2.0575 0.8052 -5.5490 C 0 0 0 0 0 0 -0.8709 -0.9933 -1.1857 O 0 0 0 0 0 0 5.0157 -1.5820 1.0903 C 0 0 0 0 0 0 5.0211 0.8398 2.3463 H 0 0 0 0 0 0 5.4781 1.1152 0.6725 H 0 0 0 0 0 0 3.9443 1.7185 1.2802 H 0 0 0 0 0 0 3.0287 -0.5931 2.8867 H 0 0 0 0 0 0 2.4679 -1.7959 1.7531 H 0 0 0 0 0 0 0.0401 0.7982 2.3221 H 0 0 0 0 0 0 4.3199 -0.1605 -1.2060 H 0 0 0 0 0 0 3.1578 -1.4178 -0.8508 H 0 0 0 0 0 0 2.0959 3.3436 0.0945 H 0 0 0 0 0 0 2.1176 5.5688 1.1599 H 0 0 0 0 0 0 -1.9791 5.0268 2.4014 H 0 0 0 0 0 0 -2.0095 2.7931 1.3420 H 0 0 0 0 0 0 -2.2312 -0.9165 -3.2710 H 0 0 0 0 0 0 -0.6171 -0.6046 -3.8686 H 0 0 0 0 0 0 -1.2887 3.1626 -4.2898 H 0 0 0 0 0 0 0.0173 2.0001 -4.2978 H 0 0 0 0 0 0 -3.7107 2.4022 -4.0066 H 0 0 0 0 0 0 -4.0850 0.7088 -3.7277 H 0 0 0 0 0 0 -3.3670 1.6693 -2.4487 H 0 0 0 0 0 0 -1.0912 0.5321 -5.9753 H 0 0 0 0 0 0 -2.7468 -0.0161 -5.7489 H 0 0 0 0 0 0 -2.4184 1.6759 -6.0984 H 0 0 0 0 0 0 -1.1749 -1.7012 -1.7342 H 0 0 0 0 0 0 4.6056 -2.5547 0.8156 H 0 0 0 0 0 0 5.8905 -1.4087 0.4622 H 0 0 0 0 0 0 5.3629 -1.6550 2.1219 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 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 6 2 0 0 0 4 5 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 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 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 19 3 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 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 27 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 2 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04000768 > 47.7466 > 8.646e-05 > 1 > ZINC04000768-1241 $$$$ ZINC04000904 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 9.6182 4.1991 0.8930 C 0 0 0 0 0 0 8.3435 3.8378 0.3824 O 0 0 0 0 0 0 7.3493 3.5195 1.2818 C 0 0 0 0 0 0 7.5078 3.5412 2.6885 C 0 0 0 0 0 0 6.4350 3.2025 3.5362 C 0 0 0 0 0 0 5.1775 2.8342 2.9994 C 0 0 0 0 0 0 5.0221 2.8121 1.5945 C 0 0 0 0 0 0 6.1003 3.1523 0.7479 C 0 0 0 0 0 0 3.7608 2.4479 1.0352 N 0 0 0 0 0 0 2.8477 3.4459 0.8355 C 0 0 0 0 0 0 3.1407 4.6216 1.0750 O 0 0 0 0 0 0 1.5319 3.0202 0.3285 C 0 0 0 0 0 0 0.5104 3.8791 0.0509 C 0 0 0 0 0 0 0.4644 5.3535 0.0539 C 0 0 0 0 0 0 -0.5788 5.9968 0.7515 C 0 0 0 0 0 0 -0.6873 7.4092 0.7604 C 0 0 0 0 0 0 0.2733 8.1630 0.0523 C 0 0 0 0 0 0 1.3220 7.5431 -0.6531 C 0 0 0 0 0 0 1.3993 6.1309 -0.6629 C 0 0 0 0 0 0 2.2116 8.3755 -1.3023 O 0 0 0 0 0 0 3.4114 7.7988 -1.7984 C 0 0 0 0 0 0 0.2163 9.5244 0.0322 O 0 0 0 0 0 0 -1.6815 8.1013 1.4219 O 0 0 0 0 0 0 -2.6271 7.3659 2.1817 C 0 0 0 0 0 0 1.3786 1.5545 0.1640 C 0 0 0 0 0 0 2.2694 0.6892 0.3856 N 0 0 0 0 0 0 3.5268 1.1129 0.8239 C 0 0 0 0 0 0 4.4141 0.2777 0.9972 O 0 0 0 0 0 0 0.1394 1.1532 -0.2829 O 0 0 0 0 0 0 4.0802 2.4936 3.7648 O 0 0 0 0 0 0 4.2152 2.5136 5.1775 C 0 0 0 0 0 0 10.0599 3.3877 1.4731 H 0 0 0 0 0 0 10.2906 4.4136 0.0624 H 0 0 0 0 0 0 9.5605 5.0965 1.5103 H 0 0 0 0 0 0 8.4455 3.8159 3.1459 H 0 0 0 0 0 0 6.6051 3.2349 4.6007 H 0 0 0 0 0 0 5.9732 3.1327 -0.3240 H 0 0 0 0 0 0 -0.4207 3.4626 -0.3028 H 0 0 0 0 0 0 -1.2917 5.3839 1.2801 H 0 0 0 0 0 0 2.1807 5.6245 -1.2071 H 0 0 0 0 0 0 3.9512 7.2613 -1.0167 H 0 0 0 0 0 0 3.2122 7.1218 -2.6300 H 0 0 0 0 0 0 4.0657 8.5886 -2.1671 H 0 0 0 0 0 0 0.9505 9.8394 -0.4746 H 0 0 0 0 0 0 -3.3222 8.0588 2.6556 H 0 0 0 0 0 0 -3.2104 6.6948 1.5500 H 0 0 0 0 0 0 -2.1432 6.7918 2.9730 H 0 0 0 0 0 0 0.2049 0.2106 -0.3325 H 0 0 0 0 0 0 4.9735 1.8059 5.5153 H 0 0 0 0 0 0 4.4629 3.5122 5.5400 H 0 0 0 0 0 0 3.2684 2.2237 5.6328 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 30 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 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 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 23 1 0 0 0 17 18 2 0 0 0 17 22 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 21 41 1 0 0 0 21 42 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 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 29 48 1 0 0 0 30 31 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 31 51 1 0 0 0 M END > ZINC04000904 > 9.1443 > 6.43894e-05 > 1 > ZINC04000904-1242 $$$$ ZINC04000981 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 1.5861 -1.5888 -7.3095 C 0 0 0 0 0 0 2.0465 -0.3022 -6.9237 O 0 0 0 0 0 0 2.1007 -0.0091 -5.5786 C 0 0 0 0 0 0 2.5783 1.2675 -5.2223 C 0 0 0 0 0 0 2.6661 1.6551 -3.8717 C 0 0 0 0 0 0 2.2750 0.7643 -2.8522 C 0 0 0 0 0 0 1.7961 -0.5152 -3.1987 C 0 0 0 0 0 0 1.7084 -0.9016 -4.5502 C 0 0 0 0 0 0 2.3505 1.1891 -1.3915 C 0 0 0 0 0 0 1.1471 1.9331 -0.9448 N 0 0 0 0 0 0 0.0576 1.2009 -0.5524 C 0 0 0 0 0 0 0.1210 -0.0297 -0.4796 O 0 0 0 0 0 0 -1.1572 1.9688 -0.2300 C 0 0 0 0 0 0 -2.3329 1.3989 0.1581 C 0 0 0 0 0 0 -2.6622 -0.0072 0.4540 C 0 0 0 0 0 0 -3.7534 -0.6036 -0.2105 C 0 0 0 0 0 0 -4.1296 -1.9414 0.0635 C 0 0 0 0 0 0 -3.3908 -2.6656 1.0238 C 0 0 0 0 0 0 -2.3021 -2.0886 1.7049 C 0 0 0 0 0 0 -1.9526 -0.7468 1.4243 C 0 0 0 0 0 0 -1.6480 -2.8900 2.6193 O 0 0 0 0 0 0 -0.4340 -2.4058 3.1749 C 0 0 0 0 0 0 -3.7112 -3.9561 1.3221 O 0 0 0 0 0 0 -5.1828 -2.5868 -0.5521 O 0 0 0 0 0 0 -5.9050 -1.8956 -1.5587 C 0 0 0 0 0 0 -1.0260 3.4341 -0.4016 C 0 0 0 0 0 0 0.0128 4.0416 -0.7771 N 0 0 0 0 0 0 1.1583 3.3011 -1.0765 C 0 0 0 0 0 0 2.1684 3.8966 -1.4477 O 0 0 0 0 0 0 -2.1624 4.1511 -0.1011 O 0 0 0 0 0 0 2.2232 -2.3774 -6.9067 H 0 0 0 0 0 0 0.5567 -1.7560 -6.9898 H 0 0 0 0 0 0 1.6105 -1.6686 -8.3961 H 0 0 0 0 0 0 2.8809 1.9569 -5.9967 H 0 0 0 0 0 0 3.0351 2.6403 -3.6234 H 0 0 0 0 0 0 1.4867 -1.2064 -2.4273 H 0 0 0 0 0 0 1.3340 -1.8894 -4.7698 H 0 0 0 0 0 0 3.2666 1.7642 -1.2447 H 0 0 0 0 0 0 2.5188 0.3050 -0.7737 H 0 0 0 0 0 0 -3.1743 2.0468 0.3539 H 0 0 0 0 0 0 -4.2924 -0.0146 -0.9359 H 0 0 0 0 0 0 -1.1322 -0.2693 1.9362 H 0 0 0 0 0 0 0.0121 -3.1812 3.7976 H 0 0 0 0 0 0 0.2883 -2.1510 2.3975 H 0 0 0 0 0 0 -0.6064 -1.5343 3.8077 H 0 0 0 0 0 0 -3.0979 -4.2685 1.9714 H 0 0 0 0 0 0 -6.6795 -2.5507 -1.9573 H 0 0 0 0 0 0 -6.3978 -1.0091 -1.1578 H 0 0 0 0 0 0 -5.2575 -1.6083 -2.3882 H 0 0 0 0 0 0 -1.9224 5.0513 -0.2673 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 28 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 26 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 24 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 50 1 0 0 0 M END > ZINC04000981 > -5.82501 > 0.000120547 > 1 > ZINC04000981-1243 $$$$ ZINC04029153 3D Structure written by MMmdl. 67 70 0 0 1 0 999 V2000 0.1098 1.3445 -2.7920 C 0 0 0 0 0 0 0.1014 -0.1620 -2.5314 C 0 0 0 0 0 0 -0.2844 -0.9973 -3.4191 N 0 0 0 0 0 0 -0.6979 -0.3202 -4.6124 O 0 0 0 0 0 0 0.5972 -0.5795 -1.0979 C 0 0 2 0 0 0 2.1676 -0.4882 -0.9912 C 0 0 1 0 0 0 2.4128 -0.1839 0.0273 H 0 0 0 0 0 0 2.7479 -1.9041 -1.2044 C 0 0 0 0 0 0 1.5184 -2.7964 -1.3836 C 0 0 2 0 0 0 1.2946 -2.7036 -2.4455 H 0 0 0 0 0 0 0.3610 -2.0877 -0.6457 C 0 0 2 0 0 0 -1.0075 -2.7723 -0.9949 C 0 0 0 0 0 0 -0.8737 -4.1738 -1.6471 C 0 0 0 0 0 0 0.2577 -4.9981 -0.9843 C 0 0 2 0 0 0 0.0550 -4.9355 0.0832 H 0 0 0 0 0 0 1.6346 -4.3330 -1.2153 C 0 0 2 0 0 0 2.0103 -4.6866 -2.1777 H 0 0 0 0 0 0 2.6266 -4.8685 -0.1708 C 0 0 0 0 0 0 2.6107 -6.3872 -0.1849 C 0 0 0 0 0 0 1.6100 -7.1323 -0.7032 C 0 0 0 0 0 0 0.3085 -6.5332 -1.2733 C 0 0 2 0 0 0 0.2307 -6.8553 -2.7979 C 0 0 0 0 0 0 1.2354 -7.9246 -3.2884 C 0 0 0 0 0 0 1.4012 -9.1045 -2.3095 C 0 0 1 0 0 0 2.2161 -9.7272 -2.6833 H 0 0 0 0 0 0 1.7493 -8.6399 -0.8708 C 0 0 0 0 0 0 0.1972 -9.8633 -2.3292 O 0 0 0 0 0 0 0.2249 -11.1885 -2.1166 C 0 0 0 0 0 0 1.2257 -11.8625 -1.8789 O 0 0 0 0 0 0 -1.1571 -11.8165 -2.1886 C 0 0 0 0 0 0 -0.8953 -7.1865 -0.5464 C 0 0 0 0 0 0 0.5634 -2.2155 0.9017 C 0 0 0 0 0 0 2.8421 0.4402 -1.8269 O 0 0 0 0 0 0 0.0846 0.3110 -0.0891 O 0 0 0 0 0 0 -1.3314 0.4327 0.0486 C 0 0 0 0 0 0 0.7467 1.5700 -3.6469 H 0 0 0 0 0 0 -0.8981 1.7009 -3.0005 H 0 0 0 0 0 0 0.5008 1.8976 -1.9392 H 0 0 0 0 0 0 -0.8715 -1.0399 -5.2021 H 0 0 0 0 0 0 3.3961 -1.9706 -2.0793 H 0 0 0 0 0 0 3.3366 -2.1968 -0.3354 H 0 0 0 0 0 0 -1.5945 -2.8881 -0.0832 H 0 0 0 0 0 0 -1.6402 -2.1480 -1.6219 H 0 0 0 0 0 0 -1.8331 -4.6837 -1.5790 H 0 0 0 0 0 0 -0.6757 -4.0566 -2.7128 H 0 0 0 0 0 0 3.6365 -4.5379 -0.4132 H 0 0 0 0 0 0 2.4009 -4.5129 0.8339 H 0 0 0 0 0 0 3.4994 -6.8701 0.1948 H 0 0 0 0 0 0 0.4035 -5.9581 -3.3912 H 0 0 0 0 0 0 -0.7801 -7.1728 -3.0567 H 0 0 0 0 0 0 2.2095 -7.4517 -3.4211 H 0 0 0 0 0 0 0.9466 -8.2873 -4.2753 H 0 0 0 0 0 0 2.7736 -8.9353 -0.6424 H 0 0 0 0 0 0 1.1276 -9.1466 -0.1325 H 0 0 0 0 0 0 -1.5832 -11.6741 -3.1811 H 0 0 0 0 0 0 -1.0979 -12.8853 -1.9841 H 0 0 0 0 0 0 -1.8175 -11.3567 -1.4541 H 0 0 0 0 0 0 -1.8477 -6.7742 -0.8754 H 0 0 0 0 0 0 -0.9588 -8.2588 -0.7189 H 0 0 0 0 0 0 -0.8343 -7.0418 0.5328 H 0 0 0 0 0 0 -0.1891 -1.6585 1.4573 H 0 0 0 0 0 0 0.4877 -3.2381 1.2577 H 0 0 0 0 0 0 1.5291 -1.8501 1.2445 H 0 0 0 0 0 0 3.7371 0.5163 -1.5339 H 0 0 0 0 0 0 -1.8093 0.8443 -0.8396 H 0 0 0 0 0 0 -1.8126 -0.5138 0.2862 H 0 0 0 0 0 0 -1.5454 1.1157 0.8704 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 2 0 0 0 2 5 1 0 0 0 3 4 1 0 0 0 4 39 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 33 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 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 32 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 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 21 1 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 18 47 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 26 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 31 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 51 1 0 0 0 23 52 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 32 63 1 0 0 0 33 64 1 0 0 0 34 35 1 0 0 0 35 65 1 0 0 0 35 66 1 0 0 0 35 67 1 0 0 0 M END > ZINC04029153 > 5_S_34_6_2_11 > 6_R_33_5_8_7 > 9_S_11_16_8_10 > 11_S_5_9_12_32 > 14_R_21_16_13_15 > 16_S_9_14_18_17 > 21_R_20_14_22_31 > 24_S_27_26_23_25 > 98.5631 > 0.000120359 > 1 > 5_S_34_6_2_11 > 6_R_33_5_8_7 > 9_S_11_16_8_10 > 11_S_5_9_12_32 > 14_R_21_16_13_15 > 16_S_9_14_18_17 > 21_R_20_14_22_31 > 24_S_27_26_23_25 > 5_S_34_6_2_11 > 6_R_33_5_8_7 > 9_S_11_16_8_10 > 11_S_5_9_12_32 > 14_R_21_16_13_15 > 16_S_9_14_18_17 > 21_R_20_14_22_31 > 24_S_27_26_23_25 > ZINC04029153-1244 $$$$ ZINC04029847 3D Structure written by MMmdl. 62 65 0 0 1 0 999 V2000 -2.1801 3.4718 -1.1381 C 0 0 0 0 0 0 -0.7191 3.2719 -0.6613 C 0 0 2 0 0 0 -0.5404 1.7317 -0.4832 C 0 0 0 0 0 0 0.5938 1.3319 0.4655 C 0 0 0 0 0 0 0.3800 1.9963 1.8186 C 0 0 0 0 0 0 0.6006 1.3678 2.8503 O 0 0 0 0 0 0 -0.0508 3.3967 1.8106 C 0 0 0 0 0 0 -0.5070 3.9901 0.6867 C 0 0 0 0 0 0 -0.7109 5.4924 0.6423 C 0 0 0 0 0 0 0.3004 6.1012 -0.3358 C 0 0 0 0 0 0 0.2344 5.4462 -1.7328 C 0 0 2 0 0 0 -0.7381 5.7123 -2.1451 H 0 0 0 0 0 0 0.3050 3.8888 -1.6786 C 0 0 2 0 0 0 1.2959 3.6214 -1.3109 H 0 0 0 0 0 0 0.1983 3.3338 -3.1186 C 0 0 0 0 0 0 1.2795 3.9209 -4.0415 C 0 0 0 0 0 0 1.2761 5.4780 -4.1276 C 0 0 1 0 0 0 1.2782 6.0671 -2.6970 C 0 0 2 0 0 0 1.0316 7.1276 -2.7800 H 0 0 0 0 0 0 2.7484 6.0034 -2.2344 C 0 0 0 0 0 0 3.6039 5.8775 -3.5058 C 0 0 0 0 0 0 2.6360 6.0161 -4.7049 C 0 0 2 0 0 0 2.5780 7.4946 -5.1953 C 0 0 0 0 0 0 2.8217 8.4341 -4.4361 O 0 0 0 0 0 0 2.2614 7.7413 -6.6771 C 0 0 0 0 0 0 1.4472 9.3443 -6.9707 S 0 0 0 0 0 0 1.2524 9.2613 -8.7703 C 0 0 0 0 0 0 0.5795 10.5250 -9.3152 C 0 0 0 0 0 0 0.4458 10.4186 -10.7174 O 0 0 0 0 0 0 3.0909 5.1894 -5.7670 O 0 0 0 0 0 0 0.0298 5.9252 -4.9354 C 0 0 0 0 0 0 -2.8887 3.1838 -0.3606 H 0 0 0 0 0 0 -2.4129 4.4998 -1.4078 H 0 0 0 0 0 0 -2.4037 2.8588 -2.0113 H 0 0 0 0 0 0 -0.4253 1.2157 -1.4331 H 0 0 0 0 0 0 -1.4570 1.3129 -0.0629 H 0 0 0 0 0 0 0.6231 0.2500 0.5958 H 0 0 0 0 0 0 1.5602 1.6396 0.0673 H 0 0 0 0 0 0 0.1037 3.9622 2.7168 H 0 0 0 0 0 0 -0.5745 5.9282 1.6329 H 0 0 0 0 0 0 -1.7321 5.7304 0.3466 H 0 0 0 0 0 0 1.3000 5.9827 0.0834 H 0 0 0 0 0 0 0.1306 7.1755 -0.4180 H 0 0 0 0 0 0 0.3177 2.2527 -3.1310 H 0 0 0 0 0 0 -0.7889 3.5286 -3.5342 H 0 0 0 0 0 0 2.2437 3.5583 -3.6872 H 0 0 0 0 0 0 1.1672 3.4967 -5.0403 H 0 0 0 0 0 0 2.9363 5.1507 -1.5828 H 0 0 0 0 0 0 3.0097 6.9001 -1.6708 H 0 0 0 0 0 0 4.0930 4.9028 -3.5103 H 0 0 0 0 0 0 4.4074 6.6162 -3.5152 H 0 0 0 0 0 0 3.1925 7.7015 -7.2409 H 0 0 0 0 0 0 1.6231 6.9408 -7.0493 H 0 0 0 0 0 0 2.2338 9.1320 -9.2280 H 0 0 0 0 0 0 0.6597 8.3812 -9.0230 H 0 0 0 0 0 0 -0.4051 10.6575 -8.8642 H 0 0 0 0 0 0 1.1726 11.4077 -9.0714 H 0 0 0 0 0 0 0.0328 11.2045 -11.0447 H 0 0 0 0 0 0 4.0071 5.3736 -5.9095 H 0 0 0 0 0 0 -0.8943 5.5359 -4.5120 H 0 0 0 0 0 0 -0.0878 7.0086 -4.9609 H 0 0 0 0 0 0 0.0835 5.5695 -5.9645 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 13 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 39 1 0 0 0 8 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 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 M END > ZINC04029847 > 2_R_8_13_3_1 > 11_R_18_13_10_12 > 13_S_2_11_15_14 > 17_S_22_18_16_31 > 18_R_17_11_20_19 > 22_R_30_23_17_21 > 65.2919 > 0.000102888 > 1 > 2_R_8_13_3_1 > 11_R_18_13_10_12 > 13_S_2_11_15_14 > 17_S_22_18_16_31 > 18_R_17_11_20_19 > 22_R_30_23_17_21 > 2_R_8_13_3_1 > 11_R_18_13_10_12 > 13_S_2_11_15_14 > 17_S_22_18_16_31 > 18_R_17_11_20_19 > 22_R_30_23_17_21 > ZINC04029847-1245 $$$$ ZINC04031759 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 0.9681 -5.3581 -1.6149 C 0 0 0 0 0 0 1.3747 -4.1892 -0.7097 C 0 0 0 0 0 0 0.5774 -2.9116 -1.0058 C 0 0 0 0 0 0 0.9683 -1.7627 -0.0933 C 0 0 0 0 0 0 0.2070 -1.5220 1.0678 C 0 0 0 0 0 0 0.4952 -0.4391 1.9271 C 0 0 0 0 0 0 1.6074 0.3843 1.6151 C 0 0 0 0 0 0 2.3778 0.1399 0.4619 C 0 0 0 0 0 0 2.0660 -0.9321 -0.4098 C 0 0 0 0 0 0 2.7754 -1.2190 -1.5580 O 0 0 0 0 0 0 3.8695 -0.3808 -1.8994 C 0 0 0 0 0 0 1.9650 1.4264 2.4223 O 0 0 0 0 0 0 -0.4255 -0.1636 3.0772 C 0 0 0 0 0 0 -0.0970 -0.0065 4.3029 N 0 0 0 0 0 0 1.3081 -0.1885 4.4930 O 0 0 0 0 0 0 -1.9033 -0.0280 2.7193 C 0 0 0 0 0 0 -2.1578 0.7649 1.4751 C 0 0 0 0 0 0 -2.2337 2.1019 1.2006 C 0 0 0 0 0 0 -2.4553 2.2064 -0.2011 C 0 0 0 0 0 0 -2.4998 0.9292 -0.6898 C 0 0 0 0 0 0 -2.3408 0.0412 0.3344 O 0 0 0 0 0 0 -2.6770 0.4444 -2.0571 C 0 0 0 0 0 0 -2.8596 1.2028 -3.0109 O 0 0 0 0 0 0 -2.6188 -0.8981 -2.1497 O 0 0 0 0 0 0 -2.7822 -1.5063 -3.4188 C 0 0 0 0 0 0 -2.7175 -3.0293 -3.2737 C 0 0 0 0 0 0 1.1336 -5.1178 -2.6656 H 0 0 0 0 0 0 1.5512 -6.2497 -1.3830 H 0 0 0 0 0 0 -0.0858 -5.6079 -1.4889 H 0 0 0 0 0 0 2.4399 -3.9887 -0.8339 H 0 0 0 0 0 0 1.2347 -4.4736 0.3339 H 0 0 0 0 0 0 -0.4896 -3.1042 -0.8909 H 0 0 0 0 0 0 0.7172 -2.6091 -2.0446 H 0 0 0 0 0 0 -0.6372 -2.1606 1.2807 H 0 0 0 0 0 0 3.2095 0.7990 0.2690 H 0 0 0 0 0 0 3.5487 0.6502 -2.0550 H 0 0 0 0 0 0 4.6459 -0.4074 -1.1336 H 0 0 0 0 0 0 4.3138 -0.7314 -2.8307 H 0 0 0 0 0 0 1.6477 1.2439 3.3033 H 0 0 0 0 0 0 1.3705 -0.3358 5.4285 H 0 0 0 0 0 0 -2.3289 -1.0259 2.6159 H 0 0 0 0 0 0 -2.4347 0.4382 3.5497 H 0 0 0 0 0 0 -2.1240 2.9053 1.9150 H 0 0 0 0 0 0 -2.5565 3.1042 -0.7938 H 0 0 0 0 0 0 -3.7425 -1.2131 -3.8460 H 0 0 0 0 0 0 -2.0023 -1.1594 -4.0984 H 0 0 0 0 0 0 -1.7455 -3.3482 -2.8997 H 0 0 0 0 0 0 -3.4810 -3.3908 -2.5846 H 0 0 0 0 0 0 -2.8775 -3.5157 -4.2359 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 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 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 13 1 0 0 0 7 8 2 0 0 0 7 12 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 36 1 0 0 0 11 37 1 0 0 0 11 38 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 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 21 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 19 20 2 0 0 0 19 44 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 45 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 M END > ZINC04031759 > 33.7763 > 0.000147427 > 1 > ZINC04031759-1246 $$$$ ZINC04035536 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 4.2548 6.5935 -7.5427 C 0 0 0 0 0 0 5.2461 5.7509 -6.9759 O 0 0 0 0 0 0 4.8442 4.7366 -6.1310 C 0 0 0 0 0 0 3.4885 4.4731 -5.8126 C 0 0 0 0 0 0 3.1481 3.4217 -4.9429 C 0 0 0 0 0 0 4.1561 2.6175 -4.3793 C 0 0 0 0 0 0 5.5066 2.8741 -4.6894 C 0 0 0 0 0 0 5.8604 3.9318 -5.5649 C 0 0 0 0 0 0 7.1621 4.2347 -5.9083 O 0 0 0 0 0 0 8.2111 3.4704 -5.3344 C 0 0 0 0 0 0 3.7893 1.4888 -3.4352 C 0 0 0 0 0 0 3.7050 1.9680 -1.9804 C 0 0 0 0 0 0 3.3286 0.8648 -1.0947 N 0 0 2 0 0 0 2.9023 1.2470 0.5182 S 0 0 0 0 0 0 3.8749 2.2441 0.9869 O 0 0 0 0 0 0 2.7319 -0.0347 1.2149 O 0 0 0 0 0 0 1.3029 2.0301 0.3267 C 0 0 0 0 0 0 1.1805 3.4327 0.4540 C 0 0 0 0 0 0 -0.0765 4.0551 0.2825 C 0 0 0 0 0 0 -1.1995 3.2483 -0.0180 C 0 0 0 0 0 0 -1.0607 1.8668 -0.1318 C 0 0 0 0 0 0 0.1813 1.2279 0.0324 C 0 0 0 0 0 0 -2.3725 1.2094 -0.4365 C 0 0 0 0 0 0 -3.3598 2.3969 -0.4439 C 0 0 0 0 0 0 -2.5580 3.6157 -0.2278 N 0 0 0 0 0 0 -3.0546 4.8820 -0.2757 C 0 0 0 0 0 0 -2.3410 5.8826 -0.1973 O 0 0 0 0 0 0 -4.5428 5.0413 -0.4525 C 0 0 0 0 0 0 -5.0127 6.1299 -1.3984 C 0 0 0 0 0 0 -5.1814 6.3076 0.0888 C 0 0 0 0 0 0 3.5653 6.0301 -8.1727 H 0 0 0 0 0 0 3.6933 7.1232 -6.7720 H 0 0 0 0 0 0 4.7374 7.3420 -8.1709 H 0 0 0 0 0 0 2.6872 5.0666 -6.2238 H 0 0 0 0 0 0 2.1089 3.2386 -4.7098 H 0 0 0 0 0 0 6.2613 2.2466 -4.2421 H 0 0 0 0 0 0 8.2155 3.5523 -4.2467 H 0 0 0 0 0 0 8.1415 2.4201 -5.6201 H 0 0 0 0 0 0 9.1678 3.8469 -5.6963 H 0 0 0 0 0 0 4.5253 0.6894 -3.5309 H 0 0 0 0 0 0 2.8337 1.0635 -3.7460 H 0 0 0 0 0 0 2.9691 2.7688 -1.8958 H 0 0 0 0 0 0 4.6603 2.3818 -1.6522 H 0 0 0 0 0 0 4.0376 0.1345 -1.0656 H 0 0 0 0 0 0 2.0541 4.0258 0.6826 H 0 0 0 0 0 0 -0.1500 5.1273 0.3885 H 0 0 0 0 0 0 0.2903 0.1569 -0.0589 H 0 0 0 0 0 0 -2.6228 0.4729 0.3281 H 0 0 0 0 0 0 -2.3285 0.7115 -1.4058 H 0 0 0 0 0 0 -4.0864 2.2814 0.3616 H 0 0 0 0 0 0 -3.8961 2.4415 -1.3930 H 0 0 0 0 0 0 -5.1681 4.1551 -0.3994 H 0 0 0 0 0 0 -4.2611 6.7453 -1.8913 H 0 0 0 0 0 0 -5.8984 5.9206 -1.9944 H 0 0 0 0 0 0 -6.1822 6.2179 0.5059 H 0 0 0 0 0 0 -4.5451 7.0434 0.5790 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 1 0 0 0 11 40 1 0 0 0 11 41 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 44 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 45 1 0 0 0 19 20 1 0 0 0 19 46 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 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04035536 > 37.6479 > 7.55113e-05 > 1 > 13_R_14_12_44 > 13_R_14_12_44 > ZINC04035536-1247 $$$$ ZINC04038068 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.9874 -2.1513 -2.3294 C 0 0 0 0 0 0 -3.2793 -1.8075 -1.1509 O 0 0 0 0 0 0 -2.2074 -1.0105 -1.2473 C 0 0 0 0 0 0 -1.7762 -0.5262 -2.2945 O 0 0 0 0 0 0 -1.5658 -0.7399 0.1176 C 0 0 0 0 0 0 -0.2292 -0.0161 0.0452 C 0 0 0 0 0 0 0.9758 -0.7471 0.1339 C 0 0 0 0 0 0 2.2163 -0.0819 0.0755 C 0 0 0 0 0 0 2.2599 1.3149 -0.0847 C 0 0 0 0 0 0 1.0558 2.0472 -0.1644 C 0 0 0 0 0 0 -0.1873 1.3882 -0.0943 C 0 0 0 0 0 0 1.1206 3.4488 -0.2909 N 0 0 0 0 0 0 2.2585 4.0932 -0.5638 C 0 0 0 0 0 0 2.2936 5.3145 -0.6821 O 0 0 0 0 0 0 3.5283 3.2406 -0.7805 C 0 0 1 0 0 0 4.3609 3.7932 -0.3434 H 0 0 0 0 0 0 3.4720 1.9655 -0.1155 O 0 0 0 0 0 0 3.7991 3.0396 -2.2813 C 0 0 0 0 0 0 5.1550 2.3783 -2.5444 C 0 0 0 0 0 0 5.3353 2.2255 -3.9416 O 0 0 0 0 0 0 6.4453 1.6252 -4.3954 C 0 0 0 0 0 0 7.3567 1.1935 -3.6885 O 0 0 0 0 0 0 6.4767 1.5285 -5.9288 C 0 0 0 0 0 0 5.3141 0.6613 -6.4607 C 0 0 0 0 0 0 5.3281 0.5793 -7.9968 C 0 0 0 0 0 0 6.6786 0.0621 -8.5165 C 0 0 0 0 0 0 7.8397 0.9237 -7.9961 C 0 0 0 0 0 0 7.8289 1.0012 -6.4602 C 0 0 0 0 0 0 -4.3800 -1.2601 -2.8209 H 0 0 0 0 0 0 -3.3402 -2.6785 -3.0317 H 0 0 0 0 0 0 -4.8259 -2.8026 -2.0836 H 0 0 0 0 0 0 -1.4348 -1.6899 0.6355 H 0 0 0 0 0 0 -2.2598 -0.1493 0.7152 H 0 0 0 0 0 0 0.9559 -1.8216 0.2471 H 0 0 0 0 0 0 3.1366 -0.6425 0.1494 H 0 0 0 0 0 0 -1.1076 1.9502 -0.1591 H 0 0 0 0 0 0 0.2783 3.9927 -0.2054 H 0 0 0 0 0 0 3.0060 2.4339 -2.7213 H 0 0 0 0 0 0 3.7697 4.0038 -2.7913 H 0 0 0 0 0 0 5.9613 2.9870 -2.1324 H 0 0 0 0 0 0 5.1990 1.4025 -2.0580 H 0 0 0 0 0 0 6.3417 2.5441 -6.3016 H 0 0 0 0 0 0 5.3830 -0.3437 -6.0409 H 0 0 0 0 0 0 4.3562 1.0657 -6.1303 H 0 0 0 0 0 0 5.1275 1.5658 -8.4172 H 0 0 0 0 0 0 4.5234 -0.0712 -8.3415 H 0 0 0 0 0 0 6.6800 0.0545 -9.6072 H 0 0 0 0 0 0 6.8206 -0.9727 -8.2014 H 0 0 0 0 0 0 7.7677 1.9286 -8.4144 H 0 0 0 0 0 0 8.7902 0.5142 -8.3405 H 0 0 0 0 0 0 8.6412 1.6452 -6.1198 H 0 0 0 0 0 0 8.0301 0.0118 -6.0457 H 0 0 0 0 0 0 1 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 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 17 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 12 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 16 1 0 0 0 15 17 1 0 0 0 15 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 21 22 2 0 0 0 21 23 1 0 0 0 23 28 1 0 0 0 23 24 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 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 28 52 1 0 0 0 M END > ZINC04038068 > 15_S_17_13_18_16 > 12.9495 > 9.86715e-05 > 1 > 15_S_17_13_18_16 > 15_S_17_13_18_16 > ZINC04038068-1248 $$$$ ZINC04040492 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -2.7573 -1.0525 0.8242 C 0 0 0 0 0 0 -2.3590 0.3441 0.6261 N 0 0 0 0 0 0 -0.9986 0.6441 0.3823 C 0 0 0 0 0 0 -0.6369 1.9338 0.2014 C 0 0 0 0 0 0 -1.6044 3.0305 0.2499 C 0 0 0 0 0 0 -1.2473 4.1985 0.0873 O 0 0 0 0 0 0 -2.8926 2.6437 0.4838 N 0 0 0 0 0 0 -3.2985 1.3395 0.6728 C 0 0 0 0 0 0 -4.4847 1.0671 0.8819 O 0 0 0 0 0 0 -3.9422 3.6806 0.5435 C 0 0 0 0 0 0 0.7433 1.9535 -0.0214 N 0 0 0 0 0 0 1.0957 0.6462 0.0402 C 0 0 0 0 0 0 0.0990 -0.2003 0.2885 N 0 0 0 0 0 0 2.4048 0.2393 -0.1501 N 0 0 0 0 0 0 2.9895 -1.0884 -0.1332 C 0 0 0 0 0 0 4.4598 -1.0790 -0.5730 C 0 0 0 0 0 0 5.0787 -2.4824 -0.5609 C 0 0 0 0 0 0 6.4258 -2.4011 -0.9778 O 0 0 0 0 0 0 1.6182 3.0986 -0.2674 C 0 0 0 0 0 0 1.9325 3.2552 -1.7514 C 0 0 0 0 0 0 0.9064 3.6739 -2.6260 C 0 0 0 0 0 0 1.1334 3.8240 -4.0076 C 0 0 0 0 0 0 2.4244 3.5533 -4.5207 C 0 0 0 0 0 0 3.4574 3.1446 -3.6567 C 0 0 0 0 0 0 3.2209 2.9960 -2.2775 C 0 0 0 0 0 0 4.5309 2.4935 -1.2690 Cl 0 0 0 0 0 0 0.0629 4.2298 -4.7727 O 0 0 0 0 0 0 0.2600 4.3932 -6.1695 C 0 0 0 0 0 0 -3.2302 -1.1799 1.7989 H 0 0 0 0 0 0 -3.4727 -1.3561 0.0589 H 0 0 0 0 0 0 -1.9139 -1.7414 0.7770 H 0 0 0 0 0 0 -4.7065 3.4893 -0.2115 H 0 0 0 0 0 0 -4.4301 3.6689 1.5195 H 0 0 0 0 0 0 -3.5885 4.6994 0.3801 H 0 0 0 0 0 0 3.0612 0.9726 -0.3835 H 0 0 0 0 0 0 2.8964 -1.4959 0.8744 H 0 0 0 0 0 0 2.4026 -1.7336 -0.7887 H 0 0 0 0 0 0 4.5396 -0.6610 -1.5778 H 0 0 0 0 0 0 5.0372 -0.4259 0.0832 H 0 0 0 0 0 0 5.0338 -2.9127 0.4408 H 0 0 0 0 0 0 4.5313 -3.1487 -1.2295 H 0 0 0 0 0 0 6.8068 -3.2673 -0.9673 H 0 0 0 0 0 0 1.1647 4.0149 0.1035 H 0 0 0 0 0 0 2.5173 2.9783 0.3346 H 0 0 0 0 0 0 -0.0786 3.8872 -2.2387 H 0 0 0 0 0 0 2.6495 3.6530 -5.5712 H 0 0 0 0 0 0 4.4410 2.9425 -4.0548 H 0 0 0 0 0 0 1.0116 5.1553 -6.3796 H 0 0 0 0 0 0 0.5525 3.4552 -6.6433 H 0 0 0 0 0 0 -0.6740 4.7167 -6.6288 H 0 0 0 0 0 0 1 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 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 32 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 19 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 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 42 1 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 27 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 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04040492 > -13.2477 > 7.29561e-05 > 1 > ZINC04040492-1249 $$$$ ZINC04040492 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.6830 -1.0727 0.8242 C 0 0 0 0 0 0 -2.2951 0.3294 0.6218 N 0 0 0 0 0 0 -0.9456 0.6726 0.3799 C 0 0 0 0 0 0 -0.5732 1.9527 0.1934 C 0 0 0 0 0 0 -1.5993 3.0371 0.2445 C 0 0 0 0 0 0 -1.2628 4.2087 0.0868 O 0 0 0 0 0 0 -2.8773 2.6151 0.4724 N 0 0 0 0 0 0 -3.2543 1.3053 0.6612 C 0 0 0 0 0 0 -4.4267 0.9966 0.8646 O 0 0 0 0 0 0 -3.9523 3.6266 0.5273 C 0 0 0 0 0 0 0.7851 1.9806 -0.0281 N 0 0 0 0 0 0 1.2209 0.7039 0.0290 C 0 0 0 0 0 0 2.4784 0.2976 -0.1429 N 0 0 0 0 0 0 2.9734 -1.0720 -0.1061 C 0 0 0 0 0 0 4.4569 -1.1359 -0.4951 C 0 0 0 0 0 0 5.0296 -2.5603 -0.4615 C 0 0 0 0 0 0 6.3838 -2.5029 -0.8494 O 0 0 0 0 0 0 1.6648 3.1372 -0.3023 C 0 0 0 0 0 0 1.9435 3.2760 -1.7937 C 0 0 0 0 0 0 0.8996 3.6970 -2.6449 C 0 0 0 0 0 0 1.0922 3.8313 -4.0328 C 0 0 0 0 0 0 2.3669 3.5454 -4.5772 C 0 0 0 0 0 0 3.4191 3.1362 -3.7365 C 0 0 0 0 0 0 3.2163 3.0004 -2.3506 C 0 0 0 0 0 0 4.5403 2.4812 -1.3698 Cl 0 0 0 0 0 0 0.0028 4.2327 -4.7717 O 0 0 0 0 0 0 0.1936 4.4995 -6.1547 C 0 0 0 0 0 0 -3.1694 -1.2002 1.7939 H 0 0 0 0 0 0 -3.3955 -1.3869 0.0584 H 0 0 0 0 0 0 -1.8421 -1.7641 0.7904 H 0 0 0 0 0 0 -4.7153 3.4162 -0.2247 H 0 0 0 0 0 0 -4.4409 3.6124 1.5035 H 0 0 0 0 0 0 -3.6252 4.6539 0.3570 H 0 0 0 0 0 0 3.1996 0.9785 -0.3756 H 0 0 0 0 0 0 2.8415 -1.4795 0.8978 H 0 0 0 0 0 0 2.3930 -1.6920 -0.7913 H 0 0 0 0 0 0 4.5923 -0.7250 -1.4975 H 0 0 0 0 0 0 5.0430 -0.5046 0.1756 H 0 0 0 0 0 0 4.9569 -2.9862 0.5404 H 0 0 0 0 0 0 4.4858 -3.2163 -1.1430 H 0 0 0 0 0 0 6.7644 -3.3702 -0.8212 H 0 0 0 0 0 0 1.2006 4.0511 0.0658 H 0 0 0 0 0 0 2.5753 3.0269 0.2864 H 0 0 0 0 0 0 -0.0704 3.9381 -2.2386 H 0 0 0 0 0 0 2.5654 3.6350 -5.6347 H 0 0 0 0 0 0 4.3909 2.9250 -4.1594 H 0 0 0 0 0 0 0.9477 5.2719 -6.3127 H 0 0 0 0 0 0 0.4795 3.5987 -6.6991 H 0 0 0 0 0 0 -0.7409 4.8604 -6.5844 H 0 0 0 0 0 0 0.1770 -0.1046 0.2809 N 0 3 0 0 0 0 0.2385 -1.1097 0.3676 H 0 0 0 0 0 0 1 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 3 4 2 0 0 0 3 50 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 31 1 0 0 0 10 32 1 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 1 0 0 0 12 50 2 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 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 41 1 0 0 0 18 19 1 0 0 0 18 42 1 0 0 0 18 43 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 26 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 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04040492 > 16.4071 > 6.30967e-05 > 1 > ZINC04040492-1250 $$$$ ZINC04043019 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -1.4140 14.7010 1.1395 C 0 0 0 0 0 0 -2.0612 14.6516 -0.2548 C 0 0 0 0 0 0 -1.7141 15.9198 -1.0487 C 0 0 0 0 0 0 -1.6627 13.3899 -1.0466 C 0 0 0 0 0 0 -2.1876 12.0788 -0.4403 C 0 0 0 0 0 0 -1.8504 10.8593 -1.3148 C 0 0 0 0 0 0 -2.2947 9.6113 -0.7232 N 0 0 0 0 0 0 -1.5650 8.8591 0.1974 C 0 0 0 0 0 0 -1.9728 7.6771 0.7339 C 0 0 0 0 0 0 -3.2812 7.1460 0.3210 C 0 0 0 0 0 0 -3.7946 6.0962 0.6991 O 0 0 0 0 0 0 -3.9903 7.9359 -0.5779 N 0 0 0 0 0 0 -4.8999 7.6035 -0.8569 H 0 0 0 0 0 0 -3.5726 9.1442 -1.1097 C 0 0 0 0 0 0 -4.3142 9.7471 -1.8813 O 0 0 0 0 0 0 -1.1159 6.9122 1.7492 C 0 0 2 0 0 0 -0.1179 7.3480 1.7896 H 0 0 0 0 0 0 -0.9552 5.4369 1.5093 C 0 0 0 0 0 0 -0.4522 4.7764 0.3773 C 0 0 0 0 0 0 -0.4059 3.3652 0.4041 C 0 0 0 0 0 0 -0.8530 2.6346 1.5440 C 0 0 0 0 0 0 -1.3450 3.3368 2.6757 C 0 0 0 0 0 0 -1.3874 4.7442 2.6255 C 0 0 0 0 0 0 -1.8436 5.7303 3.6203 C 0 0 0 0 0 0 -2.2736 5.5165 4.7514 O 0 0 0 0 0 0 -1.6696 6.9628 3.0660 O 0 0 0 0 0 0 -1.7971 2.6616 3.7798 O 0 0 0 0 0 0 -0.7590 2.1892 4.6215 C 0 0 0 0 0 0 -0.8376 1.2573 1.6178 O 0 0 0 0 0 0 -0.4607 0.5214 0.4644 C 0 0 0 0 0 0 -0.4057 9.4492 0.5353 O 0 0 0 0 0 0 -1.6815 15.6202 1.6620 H 0 0 0 0 0 0 -1.7425 13.8745 1.7690 H 0 0 0 0 0 0 -0.3260 14.6631 1.0764 H 0 0 0 0 0 0 -3.1445 14.6414 -0.1218 H 0 0 0 0 0 0 -2.2103 15.9271 -2.0199 H 0 0 0 0 0 0 -2.0313 16.8176 -0.5170 H 0 0 0 0 0 0 -0.6406 16.0001 -1.2236 H 0 0 0 0 0 0 -0.5772 13.3446 -1.1457 H 0 0 0 0 0 0 -2.0534 13.4754 -2.0620 H 0 0 0 0 0 0 -3.2702 12.1462 -0.3190 H 0 0 0 0 0 0 -1.7758 11.9394 0.5589 H 0 0 0 0 0 0 -0.7793 10.7613 -1.4925 H 0 0 0 0 0 0 -2.2889 10.9452 -2.3114 H 0 0 0 0 0 0 -0.1152 5.3274 -0.4885 H 0 0 0 0 0 0 -0.0235 2.8605 -0.4692 H 0 0 0 0 0 0 -1.1928 1.7156 5.5020 H 0 0 0 0 0 0 -0.1341 1.4507 4.1184 H 0 0 0 0 0 0 -0.1258 3.0101 4.9610 H 0 0 0 0 0 0 -0.5540 -0.5443 0.6732 H 0 0 0 0 0 0 0.5776 0.7133 0.1912 H 0 0 0 0 0 0 -1.1082 0.7484 -0.3837 H 0 0 0 0 0 0 -0.4109 10.3142 0.1537 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 6 1 0 0 0 5 41 1 0 0 0 5 42 1 0 0 0 6 7 1 0 0 0 6 43 1 0 0 0 6 44 1 0 0 0 7 14 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 16 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 14 15 2 0 0 0 16 17 1 0 0 0 16 26 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 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 29 1 0 0 0 22 23 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 26 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 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 M END > ZINC04043019 > 16_S_26_9_18_17 > 28.8596 > 6.1594e-05 > 1 > 16_S_26_9_18_17 > 16_S_26_9_18_17 > ZINC04043019-1251 $$$$ ZINC04043061 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.3372 -2.7779 -0.9809 C 0 0 0 0 0 0 1.1530 -2.1077 -0.5754 O 0 0 0 0 0 0 1.2193 -0.7519 -0.3415 C 0 0 0 0 0 0 0.0292 -0.1144 0.0563 C 0 0 0 0 0 0 0.0029 1.2691 0.3170 C 0 0 0 0 0 0 1.1728 2.0502 0.1850 C 0 0 0 0 0 0 2.3713 1.4112 -0.2150 C 0 0 0 0 0 0 2.3950 0.0261 -0.4755 C 0 0 0 0 0 0 1.1046 3.5151 0.4707 C 0 0 0 0 0 0 0.0645 4.0748 0.8205 O 0 0 0 0 0 0 2.4020 4.3169 0.3129 C 0 0 0 0 0 0 2.2110 6.0933 0.6702 S 0 0 0 0 0 0 3.8278 6.7809 0.4217 C 0 0 0 0 0 0 4.0844 8.1049 0.5424 C 0 0 0 0 0 0 5.5058 8.6638 0.3396 C 0 0 0 0 0 0 5.6040 9.1129 -1.1510 C 0 0 0 0 0 0 6.8236 9.9841 -1.5055 C 0 0 0 0 0 0 6.9647 11.1823 -0.5588 C 0 0 0 0 0 0 6.9910 10.7372 0.9084 C 0 0 0 0 0 0 5.7430 9.9079 1.2552 C 0 0 0 0 0 0 6.5020 7.5042 0.7064 C 0 0 1 0 0 0 6.0615 6.1294 0.1545 C 0 0 0 0 0 0 4.8065 5.8458 0.0668 N 0 0 0 0 0 0 7.0497 5.2303 -0.1948 N 0 0 0 0 0 0 7.9380 7.7230 0.4397 C 0 0 0 0 0 0 9.0701 7.8717 0.2359 N 0 0 0 0 0 0 3.0363 8.9959 0.9415 C 0 0 0 0 0 0 2.2217 9.7526 1.2665 N 0 0 0 0 0 0 2.7125 -2.3866 -1.9274 H 0 0 0 0 0 0 3.1174 -2.7025 -0.2223 H 0 0 0 0 0 0 2.1197 -3.8361 -1.1253 H 0 0 0 0 0 0 -0.8754 -0.6957 0.1625 H 0 0 0 0 0 0 -0.9276 1.7293 0.6209 H 0 0 0 0 0 0 3.2918 1.9632 -0.3304 H 0 0 0 0 0 0 3.3308 -0.4181 -0.7779 H 0 0 0 0 0 0 3.1547 3.9048 0.9841 H 0 0 0 0 0 0 2.7652 4.2052 -0.7082 H 0 0 0 0 0 0 5.5740 8.2458 -1.8125 H 0 0 0 0 0 0 4.7145 9.6945 -1.4009 H 0 0 0 0 0 0 6.7212 10.3463 -2.5293 H 0 0 0 0 0 0 7.7392 9.3965 -1.5045 H 0 0 0 0 0 0 6.1333 11.8713 -0.7162 H 0 0 0 0 0 0 7.8725 11.7391 -0.7960 H 0 0 0 0 0 0 7.0273 11.6194 1.5492 H 0 0 0 0 0 0 7.9064 10.1893 1.1233 H 0 0 0 0 0 0 4.9061 10.6028 1.1796 H 0 0 0 0 0 0 5.7797 9.6074 2.3034 H 0 0 0 0 0 0 6.4677 7.4003 1.7913 H 0 0 0 0 0 0 6.8420 4.3183 -0.5726 H 0 0 0 0 0 0 8.0449 5.4215 -0.1660 H 0 0 0 0 0 0 1 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 11 37 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 21 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 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 25 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 24 1 0 0 0 22 23 2 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 3 0 0 0 27 28 3 0 0 0 M END > ZINC04043061 > 66.1603 > 5.98985e-05 > 1 > 21_R_22_25_15_48 > 21_R_22_25_15_48 > ZINC04043061-1252 $$$$ ZINC04043061 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 2.2627 -2.6324 -1.3410 C 0 0 0 0 0 0 1.0740 -1.9447 -0.9806 O 0 0 0 0 0 0 1.1711 -0.6168 -0.6279 C 0 0 0 0 0 0 -0.0245 0.0402 -0.2815 C 0 0 0 0 0 0 -0.0209 1.3978 0.0921 C 0 0 0 0 0 0 1.1853 2.1327 0.1277 C 0 0 0 0 0 0 2.3896 1.4738 -0.2196 C 0 0 0 0 0 0 2.3831 0.1148 -0.5934 C 0 0 0 0 0 0 1.1482 3.5709 0.5295 C 0 0 0 0 0 0 0.1057 4.1463 0.8441 O 0 0 0 0 0 0 2.4813 4.3251 0.5453 C 0 0 0 0 0 0 2.3160 6.0836 0.9873 S 0 0 0 0 0 0 4.0270 6.6429 0.9663 C 0 0 0 0 0 0 4.3369 8.1136 1.2676 C 0 0 1 0 0 0 5.5978 8.6334 0.4966 C 0 0 0 0 0 0 5.2431 8.8803 -1.0011 C 0 0 0 0 0 0 6.3359 9.6336 -1.7745 C 0 0 0 0 0 0 6.6026 10.9978 -1.1304 C 0 0 0 0 0 0 7.0363 10.8368 0.3306 C 0 0 0 0 0 0 6.0397 9.9849 1.1464 C 0 0 0 0 0 0 6.6674 7.5288 0.5889 C 0 0 0 0 0 0 6.2940 6.2300 0.7164 C 0 0 0 0 0 0 4.9647 5.8092 0.7323 N 0 0 0 0 0 0 7.1402 5.1488 0.8370 N 0 0 0 0 0 0 8.0551 7.8759 0.6564 C 0 0 0 0 0 0 9.1938 8.0824 0.7236 N 0 0 0 0 0 0 3.1450 8.9730 1.1259 C 0 0 0 0 0 0 2.2164 9.6562 1.0162 N 0 0 0 0 0 0 2.7345 -2.1818 -2.2152 H 0 0 0 0 0 0 2.9756 -2.6556 -0.5157 H 0 0 0 0 0 0 2.0184 -3.6641 -1.5939 H 0 0 0 0 0 0 -0.9565 -0.5060 -0.3034 H 0 0 0 0 0 0 -0.9567 1.8738 0.3523 H 0 0 0 0 0 0 3.3381 1.9894 -0.2079 H 0 0 0 0 0 0 3.3246 -0.3459 -0.8504 H 0 0 0 0 0 0 3.1481 3.8444 1.2605 H 0 0 0 0 0 0 2.9427 4.2568 -0.4394 H 0 0 0 0 0 0 5.0339 7.9346 -1.5042 H 0 0 0 0 0 0 4.3254 9.4639 -1.0845 H 0 0 0 0 0 0 6.0215 9.7744 -2.8096 H 0 0 0 0 0 0 7.2553 9.0482 -1.8138 H 0 0 0 0 0 0 5.7023 11.6123 -1.1826 H 0 0 0 0 0 0 7.3718 11.5325 -1.6896 H 0 0 0 0 0 0 7.1268 11.8223 0.7897 H 0 0 0 0 0 0 8.0400 10.4200 0.3650 H 0 0 0 0 0 0 5.1583 10.6094 1.2988 H 0 0 0 0 0 0 6.4421 9.8110 2.1457 H 0 0 0 0 0 0 4.5635 8.1513 2.3333 H 0 0 0 0 0 0 6.7805 4.2073 0.9020 H 0 0 0 0 0 0 8.1502 5.2281 0.8201 H 0 0 0 0 0 0 1 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 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 23 2 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 48 1 0 0 0 15 20 1 0 0 0 15 16 1 0 0 0 15 21 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 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 25 1 0 0 0 21 22 2 0 0 0 22 24 1 0 0 0 22 23 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 3 0 0 0 27 28 3 0 0 0 M END > ZINC04043061 > 64.0771 > 7.02827e-05 > 1 > 14_S_13_27_15_48 > 14_S_13_27_15_48 > ZINC04043061-1253 $$$$ ZINC04046413 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 1.0140 -6.7978 6.5846 C 0 0 0 0 0 0 -0.1590 -5.9164 7.0326 C 0 0 0 0 0 0 0.1741 -4.4909 6.9777 N 0 0 0 0 0 0 0.6386 -3.9758 8.2683 C 0 0 0 0 0 0 -0.5090 -3.3870 9.0991 C 0 0 0 0 0 0 0.0373 -3.7218 5.8610 C 0 0 0 0 0 0 0.2098 -2.3162 5.9108 C 0 0 0 0 0 0 0.0843 -1.5227 4.7546 C 0 0 0 0 0 0 -0.1932 -2.1189 3.5110 C 0 0 0 0 0 0 -0.4007 -3.5109 3.4485 C 0 0 0 0 0 0 -0.2833 -4.3005 4.6081 C 0 0 0 0 0 0 -0.3276 -1.2932 2.3104 C 0 0 0 0 0 0 0.2801 -1.4446 1.1113 C 0 0 0 0 0 0 1.4144 -2.3019 0.6726 C 0 0 0 0 0 0 2.4457 -3.0374 1.3244 C 0 0 0 0 0 0 3.3042 -3.8360 0.5055 C 0 0 0 0 0 0 3.1737 -3.7958 -0.9168 C 0 0 0 0 0 0 1.4023 -2.2451 -0.7237 C 0 0 0 0 0 0 0.4045 -1.2815 -1.1708 C 0 0 0 0 0 0 -0.2236 -0.7874 -0.0900 C 0 0 0 0 0 0 -1.3204 0.2647 -0.1202 C 0 0 0 0 0 0 0.1759 -0.9022 -2.5259 C 0 0 0 0 0 0 0.0570 -0.6555 -3.6480 N 0 0 0 0 0 0 3.9443 -4.5067 -1.7654 N 0 0 0 0 0 0 4.3278 -4.6832 1.1128 C 0 0 0 0 0 0 5.1398 -5.3557 1.5814 N 0 0 0 0 0 0 2.7186 -2.8989 2.8205 C 0 0 0 0 0 0 1.8830 -6.6492 7.2261 H 0 0 0 0 0 0 0.7441 -7.8528 6.6370 H 0 0 0 0 0 0 1.3164 -6.5830 5.5605 H 0 0 0 0 0 0 -0.4432 -6.1915 8.0500 H 0 0 0 0 0 0 -1.0469 -6.1232 6.4344 H 0 0 0 0 0 0 1.1154 -4.7768 8.8361 H 0 0 0 0 0 0 1.4249 -3.2347 8.1228 H 0 0 0 0 0 0 -1.2667 -4.1408 9.3141 H 0 0 0 0 0 0 -0.1407 -3.0102 10.0536 H 0 0 0 0 0 0 -1.0010 -2.5615 8.5856 H 0 0 0 0 0 0 0.4293 -1.8124 6.8391 H 0 0 0 0 0 0 0.2123 -0.4524 4.8318 H 0 0 0 0 0 0 -0.6605 -3.9837 2.5131 H 0 0 0 0 0 0 -0.4434 -5.3625 4.5094 H 0 0 0 0 0 0 -1.1637 -0.6096 2.3689 H 0 0 0 0 0 0 -1.1034 1.0648 0.5887 H 0 0 0 0 0 0 -1.4252 0.7191 -1.1063 H 0 0 0 0 0 0 -2.2808 -0.1776 0.1481 H 0 0 0 0 0 0 3.8497 -4.4704 -2.7710 H 0 0 0 0 0 0 4.6650 -5.1381 -1.4325 H 0 0 0 0 0 0 2.2673 -3.7110 3.3890 H 0 0 0 0 0 0 3.7861 -2.9005 3.0423 H 0 0 0 0 0 0 2.3616 -1.9431 3.1979 H 0 0 0 0 0 0 2.2499 -2.9801 -1.4754 N 0 3 0 0 0 0 2.1700 -2.8987 -2.4930 H 0 0 0 0 0 0 1 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 6 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 5 36 1 0 0 0 5 37 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 12 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 41 1 0 0 0 12 13 2 0 0 0 12 42 1 0 0 0 13 20 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 15 27 1 0 0 0 16 17 1 0 0 0 16 25 1 0 0 0 17 24 1 0 0 0 17 51 2 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 23 3 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 3 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04046413 > 82.6135 > 7.36162e-05 > 1 > ZINC04046413-1254 $$$$ ZINC04059679 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 4.6098 -2.0151 -5.3816 C 0 0 0 0 0 0 4.9227 -0.8200 -4.4748 C 0 0 0 0 0 0 6.2590 -0.9709 -3.7318 C 0 0 0 0 0 0 6.5349 0.2285 -2.8183 C 0 0 0 0 0 0 7.8660 0.1310 -2.0593 C 0 0 0 0 0 0 8.0360 1.2865 -1.2499 O 0 0 0 0 0 0 7.6265 1.2801 0.0334 C 0 0 0 0 0 0 7.3139 0.2731 0.6717 O 0 0 0 0 0 0 7.6224 2.6979 0.6505 C 0 0 2 0 0 0 7.3172 2.7266 2.1649 C 0 0 0 0 0 0 6.2491 3.4723 2.6784 N 0 0 0 0 0 0 5.7786 4.4677 2.0368 C 0 0 0 0 0 0 6.4509 4.9551 0.7460 C 0 0 1 0 0 0 6.7997 3.7540 -0.1587 C 0 0 2 0 0 0 7.4850 4.1292 -0.9201 H 0 0 0 0 0 0 5.5802 3.2290 -0.9333 C 0 0 0 0 0 0 4.5915 2.4366 -0.3092 C 0 0 0 0 0 0 3.4860 1.9714 -1.0431 C 0 0 0 0 0 0 3.3473 2.2872 -2.4064 C 0 0 0 0 0 0 4.3242 3.0928 -3.0484 C 0 0 0 0 0 0 5.4290 3.5528 -2.2997 C 0 0 0 0 0 0 4.2550 3.4545 -4.4759 N 0 3 0 0 0 0 5.1198 2.9862 -5.2173 O 0 0 0 0 0 0 3.4515 4.3169 -4.8267 O 0 5 0 0 0 0 5.7695 6.1202 0.0133 C 0 0 0 0 0 0 6.3747 6.7575 -0.8492 O 0 0 0 0 0 0 4.3486 6.5034 0.4108 C 0 0 0 0 0 0 4.1664 6.5303 1.9431 C 0 0 0 0 0 0 4.4928 5.1339 2.5277 C 0 0 0 0 0 0 5.0424 7.6202 2.6070 C 0 0 0 0 0 0 2.6922 6.8643 2.2462 C 0 0 0 0 0 0 8.1053 2.1175 3.0674 C 0 0 0 0 0 0 5.3754 -2.1424 -6.1466 H 0 0 0 0 0 0 4.5428 -2.9384 -4.8063 H 0 0 0 0 0 0 3.6541 -1.8682 -5.8859 H 0 0 0 0 0 0 4.1116 -0.6872 -3.7545 H 0 0 0 0 0 0 4.9315 0.0949 -5.0698 H 0 0 0 0 0 0 7.0696 -1.0764 -4.4533 H 0 0 0 0 0 0 6.2436 -1.8836 -3.1353 H 0 0 0 0 0 0 5.7141 0.3259 -2.1060 H 0 0 0 0 0 0 6.5275 1.1411 -3.4146 H 0 0 0 0 0 0 8.6910 0.0858 -2.7699 H 0 0 0 0 0 0 7.9099 -0.7855 -1.4690 H 0 0 0 0 0 0 8.6607 3.0247 0.5972 H 0 0 0 0 0 0 4.6779 2.1561 0.7298 H 0 0 0 0 0 0 2.7406 1.3510 -0.5681 H 0 0 0 0 0 0 6.1654 4.1600 -2.8037 H 0 0 0 0 0 0 4.1111 7.4739 -0.0251 H 0 0 0 0 0 0 3.6702 5.7797 -0.0447 H 0 0 0 0 0 0 3.6825 4.4457 2.2800 H 0 0 0 0 0 0 4.5132 5.1789 3.6175 H 0 0 0 0 0 0 4.8382 8.6037 2.1816 H 0 0 0 0 0 0 4.8494 7.6837 3.6787 H 0 0 0 0 0 0 6.1098 7.4318 2.4887 H 0 0 0 0 0 0 2.0165 6.1382 1.7907 H 0 0 0 0 0 0 2.4928 6.8658 3.3185 H 0 0 0 0 0 0 2.4173 7.8462 1.8588 H 0 0 0 0 0 0 7.4020 5.3774 1.0691 H 0 0 0 0 0 0 7.8904 2.1698 4.1247 H 0 0 0 0 0 0 8.9649 1.5401 2.7611 H 0 0 0 0 0 0 2.2698 1.7719 -3.0677 O 0 5 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 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 42 1 0 0 0 5 43 1 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 9 44 1 0 0 0 10 11 1 0 0 0 10 32 2 0 0 0 11 12 2 0 0 0 12 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 25 1 0 0 0 13 58 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 45 1 0 0 0 18 19 1 0 0 0 18 46 1 0 0 0 19 20 2 0 0 0 19 61 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 2 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 30 1 0 0 0 28 31 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 32 59 1 0 0 0 32 60 1 0 0 0 M CHG 3 22 1 24 -1 61 -1 M END > ZINC04059679 > 14_S_16_9_13_15 > 72.2733 > 0.000148762 > 1 > 9_S_7_10_14_44 > 13_R_25_12_14_58 > 14_S_16_9_13_15 > 9_S_7_10_14_44 > 13_R_25_12_14_58 > 14_S_16_9_13_15 > ZINC04059679-1255 $$$$ ZINC04061401 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.6275 9.1365 5.9872 C 0 0 0 0 0 0 1.7516 8.1082 5.7758 C 0 0 0 0 0 0 2.3851 7.7263 7.1222 C 0 0 0 0 0 0 1.2670 6.8505 5.0258 C 0 0 0 0 0 0 0.8421 7.1118 3.5724 C 0 0 0 0 0 0 0.4057 5.5650 2.7266 S 0 0 0 0 0 0 -0.0019 6.2088 1.1334 C 0 0 0 0 0 0 -0.0062 7.5028 0.7861 N 0 0 0 0 0 0 -0.3779 7.5508 -0.5542 N 0 0 0 0 0 0 -0.5757 6.2822 -0.9223 C 0 0 0 0 0 0 -0.3523 5.4355 0.0955 N 0 0 0 0 0 0 -0.4282 4.0290 0.0573 C 0 0 0 0 0 0 -1.6622 3.3806 0.2606 C 0 0 0 0 0 0 -1.7415 1.9810 0.1357 C 0 0 0 0 0 0 -0.5969 1.2330 -0.2057 C 0 0 0 0 0 0 0.6473 1.8792 -0.4109 C 0 0 0 0 0 0 0.7227 3.2763 -0.2540 C 0 0 0 0 0 0 1.8067 1.2308 -0.7710 O 0 0 0 0 0 0 1.7008 -0.1052 -1.2407 C 0 0 0 0 0 0 -0.9782 5.8531 -2.3031 C 0 0 0 0 0 0 0.0397 4.9696 -3.0103 C 0 0 0 0 0 0 -0.2515 3.7257 -3.4712 C 0 0 0 0 0 0 0.7825 2.9057 -4.0980 C 0 0 0 0 0 0 0.6239 1.7651 -4.5255 O 0 0 0 0 0 0 2.0335 3.5135 -4.1865 N 0 0 0 0 0 0 2.7778 2.9792 -4.6061 H 0 0 0 0 0 0 2.3403 4.7879 -3.7328 C 0 0 0 0 0 0 3.4638 5.2603 -3.8409 O 0 0 0 0 0 0 1.3081 5.5069 -3.1434 N 0 0 0 0 0 0 1.5467 6.4313 -2.8039 H 0 0 0 0 0 0 -0.2054 8.7074 6.5453 H 0 0 0 0 0 0 0.9875 10.0016 6.5453 H 0 0 0 0 0 0 0.2375 9.5108 5.0409 H 0 0 0 0 0 0 2.5303 8.5814 5.1752 H 0 0 0 0 0 0 3.2207 7.0388 6.9855 H 0 0 0 0 0 0 2.7698 8.6048 7.6414 H 0 0 0 0 0 0 1.6619 7.2424 7.7797 H 0 0 0 0 0 0 0.4428 6.3877 5.5704 H 0 0 0 0 0 0 2.0712 6.1133 5.0159 H 0 0 0 0 0 0 1.6512 7.5968 3.0247 H 0 0 0 0 0 0 -0.0188 7.7796 3.5374 H 0 0 0 0 0 0 -2.5468 3.9516 0.5054 H 0 0 0 0 0 0 -2.6847 1.4782 0.2937 H 0 0 0 0 0 0 -0.6963 0.1623 -0.3022 H 0 0 0 0 0 0 1.6678 3.7741 -0.4189 H 0 0 0 0 0 0 1.4033 -0.7854 -0.4419 H 0 0 0 0 0 0 0.9921 -0.1834 -2.0668 H 0 0 0 0 0 0 2.6723 -0.4346 -1.6088 H 0 0 0 0 0 0 -1.9363 5.3371 -2.2336 H 0 0 0 0 0 0 -1.1562 6.7406 -2.9118 H 0 0 0 0 0 0 -1.2429 3.3117 -3.3574 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 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 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 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 18 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 29 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 51 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 M END > ZINC04061401 > -9.82266 > 0.000110103 > 1 > ZINC04061401-1256 $$$$ ZINC04065076 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 0.7265 4.0822 1.2163 C 0 0 0 0 0 0 -0.5895 3.2785 1.2425 C 0 0 2 0 0 0 -1.1332 3.5961 2.1335 H 0 0 0 0 0 0 -0.3368 1.7671 1.3770 C 0 0 0 0 0 0 0.2405 1.1488 0.0910 C 0 0 0 0 0 0 -0.6407 1.4197 -1.1531 C 0 0 1 0 0 0 -1.6003 0.9262 -0.9877 H 0 0 0 0 0 0 -0.9136 2.9387 -1.2731 C 0 0 0 0 0 0 -1.4995 3.5323 0.0234 C 0 0 2 0 0 0 -2.4497 3.0335 0.2246 H 0 0 0 0 0 0 -1.7192 4.9338 -0.1196 O 0 0 0 0 0 0 -2.8909 5.4030 -0.5682 C 0 0 0 0 0 0 -3.8652 4.7272 -0.8925 O 0 0 0 0 0 0 -2.9096 6.9259 -0.6364 C 0 0 0 0 0 0 -4.1079 7.3900 -1.3505 N 0 3 0 0 0 0 -5.2483 7.6388 -0.6533 C 0 0 0 0 0 0 -6.4100 8.0945 -1.3133 C 0 0 0 0 0 0 -6.3685 8.2976 -2.7082 C 0 0 0 0 0 0 -5.1629 8.0524 -3.4078 C 0 0 0 0 0 0 -4.0413 7.5904 -2.6863 C 0 0 0 0 0 0 -5.0492 8.2140 -4.8936 C 0 0 0 0 0 0 -4.1543 7.6347 -5.5006 O 0 0 0 0 0 0 -5.9056 9.0572 -5.4688 N 0 0 0 0 0 0 -5.9346 9.4079 -6.8786 C 0 0 0 0 0 0 -7.3323 9.9446 -7.2254 C 0 0 0 0 0 0 -7.8283 10.7262 -6.1462 O 0 0 0 0 0 0 -0.0216 0.8271 -2.4522 C 0 0 0 0 0 0 0.2396 -0.6874 -2.3456 C 0 0 0 0 0 0 -0.8868 1.0932 -3.6991 C 0 0 0 0 0 0 0.5394 5.1557 1.2065 H 0 0 0 0 0 0 1.3283 3.8704 2.1007 H 0 0 0 0 0 0 1.3374 3.8472 0.3452 H 0 0 0 0 0 0 -1.2754 1.2656 1.6184 H 0 0 0 0 0 0 0.3308 1.5682 2.2166 H 0 0 0 0 0 0 0.3413 0.0768 0.2598 H 0 0 0 0 0 0 1.2512 1.5211 -0.0804 H 0 0 0 0 0 0 0.0050 3.4586 -1.5461 H 0 0 0 0 0 0 -1.6236 3.1245 -2.0775 H 0 0 0 0 0 0 -2.9227 7.3558 0.3648 H 0 0 0 0 0 0 -2.0323 7.3001 -1.1640 H 0 0 0 0 0 0 -5.2133 7.4503 0.4104 H 0 0 0 0 0 0 -7.3267 8.2754 -0.7633 H 0 0 0 0 0 0 -7.2598 8.6281 -3.2285 H 0 0 0 0 0 0 -3.0969 7.3630 -3.1617 H 0 0 0 0 0 0 -6.6050 9.5508 -4.9289 H 0 0 0 0 0 0 -5.1826 10.1788 -7.0535 H 0 0 0 0 0 0 -5.6774 8.5579 -7.5143 H 0 0 0 0 0 0 -7.2975 10.5371 -8.1415 H 0 0 0 0 0 0 -8.0220 9.1179 -7.4051 H 0 0 0 0 0 0 -8.6128 11.1742 -6.4359 H 0 0 0 0 0 0 0.9437 1.3077 -2.6209 H 0 0 0 0 0 0 -0.6662 -1.2318 -2.0766 H 0 0 0 0 0 0 0.5974 -1.0943 -3.2922 H 0 0 0 0 0 0 1.0058 -0.9213 -1.6071 H 0 0 0 0 0 0 -0.9351 2.1524 -3.9487 H 0 0 0 0 0 0 -0.4751 0.5934 -4.5769 H 0 0 0 0 0 0 -1.9054 0.7280 -3.5634 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 3 1 0 0 0 2 9 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 7 1 0 0 0 6 8 1 0 0 0 6 27 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 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 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 21 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 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 50 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M CHG 1 15 1 M END > ZINC04065076 > 2_R_9_4_1_3 > 6_S_27_8_5_7 > 9_S_11_2_8_10 > -22.7988 > 0.000118074 > 1 > 2_R_9_4_1_3 > 6_S_27_8_5_7 > 9_S_11_2_8_10 > 2_R_9_4_1_3 > 6_S_27_8_5_7 > 9_S_11_2_8_10 > ZINC04065076-1257 $$$$ ZINC04078203 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -3.9878 4.6557 3.1118 C 0 0 0 0 0 0 -2.8082 5.6398 2.9671 C 0 0 2 0 0 0 -3.0879 6.6112 3.3754 H 0 0 0 0 0 0 -2.4532 5.8288 1.4709 C 0 0 0 0 0 0 -1.0697 5.2654 1.3723 C 0 0 0 0 0 0 -0.3172 5.0957 0.1978 C 0 0 0 0 0 0 0.9689 4.5282 0.3130 C 0 0 0 0 0 0 1.4910 4.1644 1.5743 C 0 0 0 0 0 0 0.7151 4.3403 2.7429 C 0 0 0 0 0 0 -0.5844 4.8894 2.6211 C 0 0 0 0 0 0 -1.5685 5.1479 3.6172 N 0 0 0 0 0 0 -1.3718 5.0660 4.9616 C 0 0 0 0 0 0 -0.3746 4.5606 5.4739 O 0 0 0 0 0 0 -2.4461 5.5849 5.9194 C 0 0 0 0 0 0 1.9067 4.1674 -1.1719 S 0 0 0 0 0 0 3.3025 4.5813 -0.9808 O 0 0 0 0 0 0 1.1361 4.6081 -2.3432 O 0 0 0 0 0 0 1.9038 2.4525 -1.2064 N 0 0 1 0 0 0 0.6087 1.7662 -1.1832 C 0 0 0 0 0 0 0.4743 0.9540 0.1156 C 0 0 0 0 0 0 -0.9616 0.5879 0.4443 C 0 0 0 0 0 0 -1.7448 -0.1543 -0.4598 C 0 0 0 0 0 0 -3.0816 -0.4621 -0.1456 C 0 0 0 0 0 0 -3.6509 -0.0446 1.0841 C 0 0 0 0 0 0 -2.8588 0.6802 2.0041 C 0 0 0 0 0 0 -1.5211 1.0024 1.6700 C 0 0 0 0 0 0 -3.4465 1.0521 3.1950 O 0 0 0 0 0 0 -2.5913 1.3749 4.2822 C 0 0 0 0 0 0 -4.9527 -0.3128 1.4539 O 0 0 0 0 0 0 -5.7716 -1.0513 0.5605 C 0 0 0 0 0 0 -3.7407 3.6812 2.6886 H 0 0 0 0 0 0 -4.2873 4.4981 4.1455 H 0 0 0 0 0 0 -4.8666 5.0238 2.5815 H 0 0 0 0 0 0 -2.4410 6.8831 1.1918 H 0 0 0 0 0 0 -3.1307 5.3015 0.7977 H 0 0 0 0 0 0 -0.7136 5.3659 -0.7702 H 0 0 0 0 0 0 2.4779 3.7279 1.6289 H 0 0 0 0 0 0 1.1272 4.0411 3.6950 H 0 0 0 0 0 0 -3.2188 4.8335 6.0723 H 0 0 0 0 0 0 -1.9982 5.7905 6.8919 H 0 0 0 0 0 0 -2.9018 6.5115 5.5757 H 0 0 0 0 0 0 2.5094 2.1379 -1.9625 H 0 0 0 0 0 0 0.5111 1.1262 -2.0604 H 0 0 0 0 0 0 -0.1939 2.5029 -1.2496 H 0 0 0 0 0 0 1.0651 0.0398 0.0475 H 0 0 0 0 0 0 0.8916 1.5141 0.9523 H 0 0 0 0 0 0 -1.3299 -0.4852 -1.4009 H 0 0 0 0 0 0 -3.6519 -1.0247 -0.8679 H 0 0 0 0 0 0 -0.9094 1.5782 2.3475 H 0 0 0 0 0 0 -1.8588 0.5870 4.4633 H 0 0 0 0 0 0 -2.0695 2.3160 4.1143 H 0 0 0 0 0 0 -3.1867 1.4884 5.1878 H 0 0 0 0 0 0 -6.7605 -1.1766 1.0012 H 0 0 0 0 0 0 -5.8980 -0.5292 -0.3888 H 0 0 0 0 0 0 -5.3647 -2.0465 0.3768 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 15 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 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 2 0 0 0 15 18 1 0 0 0 18 19 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 45 1 0 0 0 20 46 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 24 25 2 0 0 0 24 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04078203 > 2_R_11_4_1_3 > 29.1614 > 0.000128419 > 1 > 2_R_11_4_1_3 > 18_R_15_19_42 > 2_R_11_4_1_3 > 18_R_15_19_42 > ZINC04078203-1258 $$$$ ZINC04089918 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 -1.4406 6.5325 -0.4066 C 0 0 0 0 0 0 -2.0032 5.1455 -0.1027 C 0 0 0 0 0 0 -1.0381 4.0302 -0.0650 C 0 0 0 0 0 0 0.3522 4.1980 -0.2641 C 0 0 0 0 0 0 1.2240 3.0922 -0.2073 C 0 0 0 0 0 0 0.7110 1.7977 0.0422 C 0 0 0 0 0 0 -0.6705 1.6358 0.2526 C 0 0 0 0 0 0 -1.5440 2.7395 0.1979 C 0 0 0 0 0 0 -2.8861 2.5219 0.3988 O 0 0 0 0 0 0 -3.8192 3.5116 0.3542 C 0 0 0 0 0 0 -5.0192 3.2527 0.4636 O 0 0 0 0 0 0 -3.3178 4.9027 0.1311 C 0 0 0 0 0 0 -4.4103 5.9721 0.1559 C 0 0 0 0 0 0 -5.0902 6.2133 -1.1870 C 0 0 0 0 0 0 -4.7713 7.1953 -1.8524 O 0 0 0 0 0 0 -5.9966 5.2900 -1.5514 N 0 0 0 0 0 0 -6.7856 5.2087 -2.7298 C 0 0 0 0 0 0 -7.3820 3.9630 -3.0185 C 0 0 0 0 0 0 -8.1898 3.8029 -4.1605 C 0 0 0 0 0 0 -8.4179 4.8923 -5.0252 C 0 0 0 0 0 0 -7.8348 6.1426 -4.7362 C 0 0 0 0 0 0 -7.0259 6.3031 -3.5948 C 0 0 0 0 0 0 -9.2812 4.7205 -6.2610 C 0 0 0 0 0 0 -8.4490 4.3539 -7.4964 C 0 0 0 0 0 0 -9.2999 4.1970 -8.6140 O 0 0 0 0 0 0 1.5142 0.6800 0.1183 O 0 0 0 0 0 0 2.8293 0.7525 -0.4321 C 0 0 0 0 0 0 3.5137 2.0620 0.0098 C 0 0 0 0 0 0 2.7114 3.2965 -0.4138 C 0 0 0 0 0 0 2.7402 0.6144 -1.9650 C 0 0 0 0 0 0 3.5807 -0.4535 0.1502 C 0 0 0 0 0 0 -0.9126 6.5187 -1.3605 H 0 0 0 0 0 0 -2.1961 7.3099 -0.4945 H 0 0 0 0 0 0 -0.7413 6.8393 0.3715 H 0 0 0 0 0 0 0.7693 5.1742 -0.4584 H 0 0 0 0 0 0 -1.0634 0.6502 0.4537 H 0 0 0 0 0 0 -5.1722 5.7199 0.8949 H 0 0 0 0 0 0 -4.0121 6.9161 0.5228 H 0 0 0 0 0 0 -6.0815 4.5078 -0.9144 H 0 0 0 0 0 0 -7.2204 3.1156 -2.3676 H 0 0 0 0 0 0 -8.6336 2.8400 -4.3687 H 0 0 0 0 0 0 -8.0060 6.9879 -5.3871 H 0 0 0 0 0 0 -6.6067 7.2787 -3.3998 H 0 0 0 0 0 0 -10.0302 3.9501 -6.0723 H 0 0 0 0 0 0 -9.8335 5.6436 -6.4423 H 0 0 0 0 0 0 -7.7141 5.1328 -7.7052 H 0 0 0 0 0 0 -7.9010 3.4263 -7.3246 H 0 0 0 0 0 0 -8.7751 3.9824 -9.3713 H 0 0 0 0 0 0 4.5345 2.1249 -0.3683 H 0 0 0 0 0 0 3.5893 2.0600 1.0982 H 0 0 0 0 0 0 2.8815 3.5084 -1.4697 H 0 0 0 0 0 0 3.0485 4.1719 0.1422 H 0 0 0 0 0 0 3.7288 0.6436 -2.4233 H 0 0 0 0 0 0 2.2743 -0.3311 -2.2440 H 0 0 0 0 0 0 2.1434 1.4068 -2.4160 H 0 0 0 0 0 0 3.6145 -0.4087 1.2392 H 0 0 0 0 0 0 3.0918 -1.3901 -0.1200 H 0 0 0 0 0 0 4.6076 -0.4978 -0.2132 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 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 35 1 0 0 0 5 29 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 36 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 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 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 23 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 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 27 31 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC04089918 > -8.27493 > 8.06032e-05 > 1 > ZINC04089918-1259 $$$$ ZINC04092656 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.8295 1.0542 -1.3125 C 0 0 0 0 0 0 -0.6646 -0.4496 -1.2425 C 0 0 0 0 0 0 -1.6587 -1.2962 -1.7725 C 0 0 0 0 0 0 -1.5020 -2.6946 -1.7131 C 0 0 0 0 0 0 -0.3456 -3.2635 -1.1360 C 0 0 0 0 0 0 0.6406 -2.4094 -0.5983 C 0 0 0 0 0 0 0.4863 -1.0106 -0.6538 C 0 0 0 0 0 0 -0.1696 -4.7245 -1.0469 C 0 0 0 0 0 0 -0.2047 -5.6177 -2.0673 C 0 0 0 0 0 0 -0.1459 -7.1306 -1.9416 C 0 0 1 0 0 0 -1.0336 -7.4504 -1.3932 H 0 0 0 0 0 0 -0.2641 -7.6235 -3.3170 N 0 0 0 0 0 0 -0.3915 -6.6535 -4.2400 C 0 0 0 0 0 0 -0.5991 -6.7912 -5.4470 O 0 0 0 0 0 0 -0.3177 -5.3183 -3.5014 C 0 0 0 0 0 0 -0.3381 -4.2167 -4.0531 O 0 0 0 0 0 0 -0.3783 -9.0577 -3.6102 C 0 0 0 0 0 0 0.9868 -9.7661 -3.7354 C 0 0 1 0 0 0 1.5281 -9.7242 -2.7908 H 0 0 0 0 0 0 0.8284 -11.2383 -4.1290 C 0 0 0 0 0 0 1.7611 -9.1296 -4.7278 O 0 0 0 0 0 0 1.1073 -7.6177 -1.2239 C 0 0 0 0 0 0 2.3902 -7.2886 -1.7086 C 0 0 0 0 0 0 3.5416 -7.7462 -1.0409 C 0 0 0 0 0 0 3.4402 -8.5411 0.1256 C 0 0 0 0 0 0 2.1472 -8.8632 0.6027 C 0 0 0 0 0 0 0.9930 -8.4083 -0.0631 C 0 0 0 0 0 0 4.5519 -8.9847 0.7683 N 0 0 0 0 0 0 4.5214 -9.5276 2.1247 C 0 0 0 0 0 0 5.8847 -8.9401 0.1706 C 0 0 0 0 0 0 -0.0443 -5.1443 0.2232 O 0 0 0 0 0 0 -0.4190 1.4329 -2.2487 H 0 0 0 0 0 0 -1.8824 1.3327 -1.2608 H 0 0 0 0 0 0 -0.3115 1.5426 -0.4867 H 0 0 0 0 0 0 -2.5438 -0.8790 -2.2302 H 0 0 0 0 0 0 -2.2721 -3.3302 -2.1235 H 0 0 0 0 0 0 1.5233 -2.8312 -0.1404 H 0 0 0 0 0 0 1.2557 -0.3731 -0.2432 H 0 0 0 0 0 0 -0.9642 -9.5304 -2.8215 H 0 0 0 0 0 0 -0.9503 -9.2005 -4.5297 H 0 0 0 0 0 0 1.7944 -11.7386 -4.2015 H 0 0 0 0 0 0 0.2366 -11.7785 -3.3894 H 0 0 0 0 0 0 0.3267 -11.3402 -5.0924 H 0 0 0 0 0 0 2.6037 -9.5547 -4.7882 H 0 0 0 0 0 0 2.5033 -6.6898 -2.6015 H 0 0 0 0 0 0 4.5040 -7.4654 -1.4404 H 0 0 0 0 0 0 2.0192 -9.4763 1.4816 H 0 0 0 0 0 0 0.0222 -8.6824 0.3243 H 0 0 0 0 0 0 4.1382 -10.5487 2.1189 H 0 0 0 0 0 0 5.5112 -9.5430 2.5828 H 0 0 0 0 0 0 3.8831 -8.9229 2.7704 H 0 0 0 0 0 0 6.2819 -7.9246 0.1996 H 0 0 0 0 0 0 6.5892 -9.5913 0.6896 H 0 0 0 0 0 0 5.8556 -9.2691 -0.8691 H 0 0 0 0 0 0 0.2057 -6.0565 0.2105 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 2 0 0 0 8 31 1 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 10 22 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 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 20 1 0 0 0 18 21 1 0 0 0 20 41 1 0 0 0 20 42 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 28 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 28 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04092656 > 10_S_12_9_22_11 > 18_R_21_17_20_19 > 38.7147 > 0.000165067 > 1 > 10_S_12_9_22_11 > 18_R_21_17_20_19 > 10_S_12_9_22_11 > 18_R_21_17_20_19 > ZINC04092656-1260 $$$$ ZINC04092656 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 0.3581 0.2204 0.0155 C 0 0 0 0 0 0 0.3816 -1.1106 -0.7072 C 0 0 0 0 0 0 -0.8146 -1.6731 -1.1953 C 0 0 0 0 0 0 -0.7937 -2.9111 -1.8668 C 0 0 0 0 0 0 0.4252 -3.6074 -2.0449 C 0 0 0 0 0 0 1.6229 -3.0262 -1.5726 C 0 0 0 0 0 0 1.6012 -1.7896 -0.8994 C 0 0 0 0 0 0 0.4888 -4.9060 -2.7682 C 0 0 0 0 0 0 -0.7415 -5.8286 -2.6716 C 0 0 2 0 0 0 -0.4435 -7.3223 -2.3802 C 0 0 1 0 0 0 -1.3538 -7.7526 -1.9567 H 0 0 0 0 0 0 -0.2967 -7.9700 -3.6923 N 0 0 0 0 0 0 -0.8191 -7.2377 -4.6915 C 0 0 0 0 0 0 -0.9195 -7.5619 -5.8763 O 0 0 0 0 0 0 -1.3074 -5.9279 -4.0712 C 0 0 0 0 0 0 -2.0767 -5.1091 -4.5790 O 0 0 0 0 0 0 0.0967 -9.3773 -3.8285 C 0 0 0 0 0 0 1.2791 -9.5662 -4.8030 C 0 0 1 0 0 0 1.9111 -8.6768 -4.8375 H 0 0 0 0 0 0 2.1424 -10.7778 -4.4369 C 0 0 0 0 0 0 0.7622 -9.8206 -6.0898 O 0 0 0 0 0 0 0.6425 -7.5723 -1.3288 C 0 0 0 0 0 0 1.9915 -7.7904 -1.6824 C 0 0 0 0 0 0 2.9669 -8.0040 -0.6905 C 0 0 0 0 0 0 2.6230 -8.0039 0.6816 C 0 0 0 0 0 0 1.2700 -7.7779 1.0278 C 0 0 0 0 0 0 0.2934 -7.5616 0.0368 C 0 0 0 0 0 0 3.5649 -8.2105 1.6389 N 0 0 0 0 0 0 3.2315 -8.5280 3.0255 C 0 0 0 0 0 0 4.9988 -8.1310 1.3692 C 0 0 0 0 0 0 1.4886 -5.2723 -3.3912 O 0 0 0 0 0 0 -0.4614 0.8443 -0.3421 H 0 0 0 0 0 0 0.2301 0.0647 1.0869 H 0 0 0 0 0 0 1.2886 0.7661 -0.1438 H 0 0 0 0 0 0 -1.7526 -1.1520 -1.0655 H 0 0 0 0 0 0 -1.7233 -3.2996 -2.2573 H 0 0 0 0 0 0 2.5666 -3.5340 -1.7195 H 0 0 0 0 0 0 2.5259 -1.3644 -0.5359 H 0 0 0 0 0 0 0.3719 -9.7612 -2.8460 H 0 0 0 0 0 0 -0.7623 -9.9774 -4.1352 H 0 0 0 0 0 0 2.9492 -10.9153 -5.1577 H 0 0 0 0 0 0 2.5985 -10.6537 -3.4543 H 0 0 0 0 0 0 1.5541 -11.6960 -4.4196 H 0 0 0 0 0 0 0.2032 -9.0880 -6.3421 H 0 0 0 0 0 0 2.2995 -7.7772 -2.7169 H 0 0 0 0 0 0 3.9846 -8.1713 -1.0080 H 0 0 0 0 0 0 0.9604 -7.7538 2.0613 H 0 0 0 0 0 0 -0.7283 -7.3862 0.3405 H 0 0 0 0 0 0 2.4245 -9.2605 3.0727 H 0 0 0 0 0 0 4.0792 -8.9548 3.5631 H 0 0 0 0 0 0 2.9141 -7.6299 3.5567 H 0 0 0 0 0 0 5.2284 -7.2677 0.7429 H 0 0 0 0 0 0 5.5830 -8.0236 2.2840 H 0 0 0 0 0 0 5.3409 -9.0302 0.8554 H 0 0 0 0 0 0 -1.4717 -5.4395 -1.9649 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 31 2 0 0 0 9 55 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 22 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 15 1 0 0 0 15 16 2 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 20 1 0 0 0 18 21 1 0 0 0 20 41 1 0 0 0 20 42 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 28 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 28 30 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04092656 > 9_S_15_8_10_55 > 10_R_12_22_9_11 > 18_R_21_17_20_19 > 16.1108 > 8.94538e-05 > 1 > 9_S_15_8_10_55 > 10_R_12_22_9_11 > 18_R_21_17_20_19 > 9_S_15_8_10_55 > 10_R_12_22_9_11 > 18_R_21_17_20_19 > ZINC04092656-1261 $$$$ ZINC04100953 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -4.6227 3.1837 0.2016 C 0 0 0 0 0 0 -4.1204 1.7715 0.1229 C 0 0 0 0 0 0 -4.9140 0.5773 0.1337 C 0 0 0 0 0 0 -6.2871 0.2581 0.2082 C 0 0 0 0 0 0 -6.7126 -1.0874 0.1751 C 0 0 0 0 0 0 -5.7821 -2.1453 0.0844 C 0 0 0 0 0 0 -4.4037 -1.8521 0.0139 C 0 0 0 0 0 0 -4.0044 -0.5048 0.0385 C 0 0 0 0 0 0 -2.7209 -0.0155 -0.0247 O 0 0 0 0 0 0 -2.8032 1.3607 0.0271 C 0 0 0 0 0 0 -1.5327 2.1223 -0.0275 C 0 0 0 0 0 0 -1.5107 3.3515 -0.0193 O 0 0 0 0 0 0 -0.4231 1.3795 -0.0849 N 0 0 0 0 0 0 0.9286 1.9177 -0.1408 C 0 0 0 0 0 0 1.9687 0.7915 -0.2251 C 0 0 0 0 0 0 3.4053 1.3222 -0.2844 C 0 0 0 0 0 0 4.2873 0.2159 -0.3631 O 0 0 0 0 0 0 5.6493 0.6054 -0.4200 C 0 0 0 0 0 0 -8.4673 -1.4444 0.2368 S 0 0 0 0 0 0 -8.6456 -2.8201 0.7229 O 0 0 0 0 0 0 -9.1464 -0.3137 0.8860 O 0 0 0 0 0 0 -8.8937 -1.4226 -1.4420 N 0 0 2 0 0 0 -8.5903 -2.6195 -2.2413 C 0 0 0 0 0 0 -8.9506 -0.1246 -2.1481 C 0 0 0 0 0 0 -10.2991 0.0417 -2.8745 C 0 0 0 0 0 0 -10.3868 1.4155 -3.5606 C 0 0 0 0 0 0 -9.2032 1.6446 -4.5166 C 0 0 0 0 0 0 -7.8565 1.4624 -3.7956 C 0 0 0 0 0 0 -7.7696 0.0828 -3.1242 C 0 0 0 0 0 0 -4.3355 3.7541 -0.6824 H 0 0 0 0 0 0 -5.7092 3.2233 0.2801 H 0 0 0 0 0 0 -4.2120 3.7000 1.0700 H 0 0 0 0 0 0 -7.0265 1.0405 0.2897 H 0 0 0 0 0 0 -6.1387 -3.1666 0.0726 H 0 0 0 0 0 0 -3.6670 -2.6378 -0.0539 H 0 0 0 0 0 0 -0.5654 0.3801 -0.0841 H 0 0 0 0 0 0 1.0165 2.5780 -1.0058 H 0 0 0 0 0 0 1.1062 2.5308 0.7448 H 0 0 0 0 0 0 1.8702 0.1315 0.6378 H 0 0 0 0 0 0 1.7803 0.1797 -1.1083 H 0 0 0 0 0 0 3.5336 1.9676 -1.1550 H 0 0 0 0 0 0 3.6251 1.9158 0.6047 H 0 0 0 0 0 0 5.8487 1.2196 -1.2992 H 0 0 0 0 0 0 5.9384 1.1646 0.4709 H 0 0 0 0 0 0 6.2815 -0.2806 -0.4795 H 0 0 0 0 0 0 -8.9326 -3.5147 -1.7212 H 0 0 0 0 0 0 -9.0912 -2.5889 -3.2080 H 0 0 0 0 0 0 -7.5154 -2.7085 -2.3995 H 0 0 0 0 0 0 -8.8981 0.6667 -1.3987 H 0 0 0 0 0 0 -10.4335 -0.7423 -3.6197 H 0 0 0 0 0 0 -11.1191 -0.0654 -2.1627 H 0 0 0 0 0 0 -10.4013 2.1998 -2.8024 H 0 0 0 0 0 0 -11.3280 1.4988 -4.1052 H 0 0 0 0 0 0 -9.2621 2.6449 -4.9476 H 0 0 0 0 0 0 -9.2684 0.9464 -5.3524 H 0 0 0 0 0 0 -7.7325 2.2437 -3.0442 H 0 0 0 0 0 0 -7.0356 1.5840 -4.5032 H 0 0 0 0 0 0 -6.8189 -0.0085 -2.5986 H 0 0 0 0 0 0 -7.7684 -0.6810 -3.9020 H 0 0 0 0 0 0 1 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 33 1 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 7 35 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 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 17 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 17 18 1 0 0 0 18 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 2 0 0 0 19 22 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 29 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 M END > ZINC04100953 > -7.8288 > 0.00011892 > 1 > 22_R_19_24_23 > 22_R_19_24_23 > ZINC04100953-1262 $$$$ ZINC04102812 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 10.7719 -4.5256 -0.1729 C 0 0 0 0 0 0 9.4460 -4.9963 0.4672 C 0 0 0 0 0 0 8.8800 -3.8943 1.3936 C 0 0 0 0 0 0 8.2251 -2.7582 0.6199 C 0 0 0 0 0 0 8.1798 -1.6532 1.3810 O 0 0 0 0 0 0 7.7685 -2.8233 -0.6506 C 0 0 0 0 0 0 7.8840 -4.1051 -1.3778 C 0 0 0 0 0 0 7.5778 -4.2277 -2.5634 O 0 0 0 0 0 0 8.3949 -5.3352 -0.6180 C 0 0 0 0 0 0 7.0298 -1.4120 -1.4180 S 0 0 0 0 0 0 5.3952 -1.5028 -0.7695 C 0 0 0 0 0 0 4.7692 -2.6433 -0.4751 N 0 0 0 0 0 0 3.5511 -2.2703 0.0436 N 0 0 0 0 0 0 3.5312 -0.9354 0.0081 C 0 0 0 0 0 0 4.6640 -0.4043 -0.4990 N 0 0 0 0 0 0 5.0319 0.9944 -0.6576 C 0 0 0 0 0 0 5.6902 1.5356 0.6177 C 0 0 2 0 0 0 4.9836 1.5009 1.4500 H 0 0 0 0 0 0 6.2652 2.9435 0.4840 C 0 0 0 0 0 0 7.4001 2.9682 1.4995 C 0 0 0 0 0 0 7.5546 1.5085 1.9329 C 0 0 0 0 0 0 6.8317 0.7661 0.9594 O 0 0 0 0 0 0 2.3977 -0.1661 0.5067 C 0 0 0 0 0 0 2.0356 -0.2586 1.8668 C 0 0 0 0 0 0 0.9488 0.4870 2.3650 C 0 0 0 0 0 0 0.2181 1.3261 1.5002 C 0 0 0 0 0 0 0.5701 1.4136 0.1401 C 0 0 0 0 0 0 1.6549 0.6658 -0.3579 C 0 0 0 0 0 0 -0.8331 2.0556 1.9681 O 0 0 0 0 0 0 9.7352 -6.2608 1.2975 C 0 0 0 0 0 0 11.5301 -4.3286 0.5860 H 0 0 0 0 0 0 11.1764 -5.2810 -0.8478 H 0 0 0 0 0 0 10.6527 -3.6075 -0.7490 H 0 0 0 0 0 0 9.6624 -3.5058 2.0484 H 0 0 0 0 0 0 8.1139 -4.3131 2.0484 H 0 0 0 0 0 0 7.7569 -0.9587 0.8875 H 0 0 0 0 0 0 8.8027 -6.0469 -1.3360 H 0 0 0 0 0 0 7.5278 -5.8136 -0.1625 H 0 0 0 0 0 0 5.7069 1.0874 -1.5086 H 0 0 0 0 0 0 4.1489 1.5806 -0.9066 H 0 0 0 0 0 0 6.6715 3.0965 -0.5168 H 0 0 0 0 0 0 5.5173 3.7167 0.6637 H 0 0 0 0 0 0 7.1709 3.6050 2.3547 H 0 0 0 0 0 0 8.3164 3.3418 1.0408 H 0 0 0 0 0 0 7.1050 1.3474 2.9141 H 0 0 0 0 0 0 8.5973 1.1927 1.9823 H 0 0 0 0 0 0 2.5944 -0.9077 2.5263 H 0 0 0 0 0 0 0.6857 0.4044 3.4093 H 0 0 0 0 0 0 0.0016 2.0503 -0.5226 H 0 0 0 0 0 0 1.9110 0.7262 -1.4055 H 0 0 0 0 0 0 -1.0410 1.8920 2.8750 H 0 0 0 0 0 0 8.8306 -6.6447 1.7711 H 0 0 0 0 0 0 10.1414 -7.0606 0.6768 H 0 0 0 0 0 0 10.4579 -6.0611 2.0897 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 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 6 2 0 0 0 4 5 1 0 0 0 5 36 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 37 1 0 0 0 9 38 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 23 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 18 1 0 0 0 17 22 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 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 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 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04102812 > 17_S_22_16_19_18 > 10.3203 > 7.1386e-05 > 1 > 17_S_22_16_19_18 > 17_S_22_16_19_18 > ZINC04102812-1263 $$$$ ZINC04102812 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 9.3049 -5.2057 -1.7734 C 0 0 0 0 0 0 8.9139 -5.0220 -0.2882 C 0 0 0 0 0 0 9.9089 -4.0667 0.4226 C 0 0 0 0 0 0 9.7395 -2.6072 -0.0150 C 0 0 0 0 0 0 10.6999 -1.9380 -0.3928 O 0 0 0 0 0 0 8.3356 -2.0104 0.0717 C 0 0 0 0 0 0 7.3535 -2.9993 -0.5721 C 0 0 0 0 0 0 6.4681 -2.6056 -1.3312 O 0 0 0 0 0 0 7.4669 -4.4749 -0.1716 C 0 0 0 0 0 0 7.9341 -1.6114 1.8124 S 0 0 0 0 0 0 6.1749 -1.6526 1.7388 C 0 0 0 0 0 0 5.4711 -2.6616 2.2493 N 0 0 0 0 0 0 4.1583 -2.3689 1.9648 N 0 0 0 0 0 0 4.1766 -1.2083 1.3016 C 0 0 0 0 0 0 5.4210 -0.7105 1.1404 N 0 0 0 0 0 0 5.8278 0.5376 0.5119 C 0 0 0 0 0 0 5.5381 1.7344 1.4266 C 0 0 2 0 0 0 4.4619 1.8543 1.5627 H 0 0 0 0 0 0 6.1290 3.0561 0.9410 C 0 0 0 0 0 0 6.2998 3.8080 2.2424 C 0 0 0 0 0 0 6.7483 2.6964 3.1853 C 0 0 0 0 0 0 6.1063 1.5150 2.7144 O 0 0 0 0 0 0 2.9569 -0.5678 0.8275 C 0 0 0 0 0 0 1.9828 -0.1418 1.7540 C 0 0 0 0 0 0 0.8064 0.4910 1.3060 C 0 0 0 0 0 0 0.6006 0.6952 -0.0732 C 0 0 0 0 0 0 1.5665 0.2622 -1.0013 C 0 0 0 0 0 0 2.7415 -0.3720 -0.5530 C 0 0 0 0 0 0 -0.5308 1.3085 -0.5204 O 0 0 0 0 0 0 8.9762 -6.3989 0.3987 C 0 0 0 0 0 0 10.3126 -5.6125 -1.8701 H 0 0 0 0 0 0 8.6288 -5.8976 -2.2780 H 0 0 0 0 0 0 9.2827 -4.2714 -2.3355 H 0 0 0 0 0 0 10.9385 -4.3761 0.2404 H 0 0 0 0 0 0 9.7598 -4.1024 1.5024 H 0 0 0 0 0 0 8.3177 -1.0911 -0.5119 H 0 0 0 0 0 0 6.7807 -5.0632 -0.7816 H 0 0 0 0 0 0 7.1139 -4.5599 0.8570 H 0 0 0 0 0 0 6.8915 0.4963 0.2869 H 0 0 0 0 0 0 5.3168 0.6458 -0.4439 H 0 0 0 0 0 0 7.1027 2.8991 0.4746 H 0 0 0 0 0 0 5.4861 3.5723 0.2272 H 0 0 0 0 0 0 5.3425 4.2147 2.5713 H 0 0 0 0 0 0 7.0169 4.6270 2.1783 H 0 0 0 0 0 0 6.4955 2.9019 4.2259 H 0 0 0 0 0 0 7.8278 2.5531 3.1209 H 0 0 0 0 0 0 2.1439 -0.3029 2.8107 H 0 0 0 0 0 0 0.0717 0.8128 2.0292 H 0 0 0 0 0 0 1.4021 0.4113 -2.0589 H 0 0 0 0 0 0 3.4743 -0.7158 -1.2691 H 0 0 0 0 0 0 -1.1474 1.5194 0.1635 H 0 0 0 0 0 0 8.7074 -6.3331 1.4541 H 0 0 0 0 0 0 8.2906 -7.1090 -0.0662 H 0 0 0 0 0 0 9.9775 -6.8287 0.3444 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 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 6 1 0 0 0 4 5 2 0 0 0 6 36 1 0 0 0 6 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 2 0 0 0 9 37 1 0 0 0 9 38 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 23 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 18 1 0 0 0 17 22 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 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 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 29 1 0 0 0 27 28 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04102812 > 17_S_22_16_19_18 > 8.05773 > 8.48038e-05 > 1 > 17_S_22_16_19_18 > 17_S_22_16_19_18 > ZINC04102812-1264 $$$$ ZINC04102939 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.6481 -1.0151 2.5196 C 0 0 0 0 0 0 3.2427 -0.6869 2.1537 C 0 0 0 0 0 0 2.4197 0.3607 2.4537 C 0 0 0 0 0 0 1.2157 0.0297 1.7720 C 0 0 0 0 0 0 1.2990 -1.1125 1.1186 N 0 0 0 0 0 0 2.5965 -1.5801 1.3577 O 0 0 0 0 0 0 0.0252 0.7831 1.7473 N 0 0 0 0 0 0 -0.2580 1.9518 2.3430 C 0 0 0 0 0 0 0.5283 2.5840 3.0454 O 0 0 0 0 0 0 -1.6620 2.5148 2.1179 C 0 0 0 0 0 0 -2.7464 1.4854 1.0672 S 0 0 0 0 0 0 -4.1986 2.4880 1.0900 C 0 0 0 0 0 0 -4.2997 3.6347 1.7538 N 0 0 0 0 0 0 -5.6006 4.0699 1.5256 C 0 0 0 0 0 0 -6.2449 3.1637 0.7190 C 0 0 0 0 0 0 -5.3305 2.1490 0.4415 N 0 0 0 0 0 0 -5.5655 0.9522 -0.3547 C 0 0 0 0 0 0 -6.1707 -0.1730 0.4899 C 0 0 0 0 0 0 -6.3124 -1.3204 -0.3289 O 0 0 0 0 0 0 -6.8987 -2.4125 0.3589 C 0 0 0 0 0 0 -7.6135 3.1496 0.2209 C 0 0 0 0 0 0 -7.8888 3.3595 -1.1464 C 0 0 0 0 0 0 -9.2144 3.3432 -1.6219 C 0 0 0 0 0 0 -10.2933 3.1209 -0.7312 C 0 0 0 0 0 0 -10.0122 2.9212 0.6341 C 0 0 0 0 0 0 -8.6871 2.9373 1.1090 C 0 0 0 0 0 0 -11.6183 3.0871 -1.1074 O 0 0 0 0 0 0 -11.9289 3.2800 -2.4793 C 0 0 0 0 0 0 5.2670 -1.1017 1.6267 H 0 0 0 0 0 0 5.0766 -0.2419 3.1568 H 0 0 0 0 0 0 4.6938 -1.9624 3.0566 H 0 0 0 0 0 0 2.6418 1.2248 3.0621 H 0 0 0 0 0 0 -0.7238 0.3833 1.2023 H 0 0 0 0 0 0 -2.1326 2.6519 3.0921 H 0 0 0 0 0 0 -1.5639 3.5043 1.6699 H 0 0 0 0 0 0 -5.9733 4.9878 1.9567 H 0 0 0 0 0 0 -6.2283 1.1937 -1.1844 H 0 0 0 0 0 0 -4.6289 0.6257 -0.8060 H 0 0 0 0 0 0 -5.5239 -0.3999 1.3391 H 0 0 0 0 0 0 -7.1418 0.1332 0.8834 H 0 0 0 0 0 0 -7.9006 -2.1650 0.7126 H 0 0 0 0 0 0 -6.9821 -3.2667 -0.3132 H 0 0 0 0 0 0 -6.2906 -2.7151 1.2125 H 0 0 0 0 0 0 -7.0805 3.5346 -1.8421 H 0 0 0 0 0 0 -9.3771 3.5054 -2.6760 H 0 0 0 0 0 0 -10.8267 2.7537 1.3235 H 0 0 0 0 0 0 -8.5015 2.7802 2.1620 H 0 0 0 0 0 0 -11.6056 4.2622 -2.8267 H 0 0 0 0 0 0 -11.4759 2.5079 -3.1028 H 0 0 0 0 0 0 -13.0087 3.2216 -2.6153 H 0 0 0 0 0 0 1 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 7 1 0 0 0 5 6 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 16 1 0 0 0 12 13 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 21 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 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 19 20 1 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 27 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04102939 > -26.8519 > 0.000150312 > 1 > ZINC04102939-1265 $$$$ ZINC04102939 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -2.2733 -2.1891 4.0035 C 0 0 0 0 0 0 -1.6283 -1.3575 2.9496 C 0 0 0 0 0 0 -1.6294 -0.0170 2.6809 C 0 0 0 0 0 0 -0.7944 0.0772 1.5326 C 0 0 0 0 0 0 -0.3337 -1.0887 1.1372 N 0 0 0 0 0 0 -0.8677 -2.0178 2.0367 O 0 0 0 0 0 0 -0.4480 1.2510 0.8327 N 0 0 0 0 0 0 -0.9823 2.4756 0.9375 C 0 0 0 0 0 0 -1.9235 2.7755 1.6748 O 0 0 0 0 0 0 -0.4418 3.5478 -0.0073 C 0 0 0 0 0 0 -1.6333 3.9775 -1.3176 S 0 0 0 0 0 0 -3.2082 4.1265 -0.5244 C 0 0 0 0 0 0 -4.8136 4.9240 0.7850 C 0 0 0 0 0 0 -5.2499 3.7576 0.2123 C 0 0 0 0 0 0 -4.2458 3.2729 -0.5922 N 0 0 0 0 0 0 -4.2407 2.0302 -1.3833 C 0 0 0 0 0 0 -4.1494 0.7775 -0.5028 C 0 0 0 0 0 0 -3.9377 -0.3287 -1.3564 O 0 0 0 0 0 0 -3.8240 -1.5566 -0.6533 C 0 0 0 0 0 0 -6.5423 3.0950 0.4382 C 0 0 0 0 0 0 -7.4461 2.8680 -0.6222 C 0 0 0 0 0 0 -8.6782 2.2242 -0.3950 C 0 0 0 0 0 0 -9.0328 1.7963 0.9069 C 0 0 0 0 0 0 -8.1334 2.0305 1.9637 C 0 0 0 0 0 0 -6.9029 2.6740 1.7352 C 0 0 0 0 0 0 -10.2107 1.1589 1.2233 O 0 0 0 0 0 0 -11.1406 0.9030 0.1800 C 0 0 0 0 0 0 -1.5227 -2.7390 4.5715 H 0 0 0 0 0 0 -2.8397 -1.5718 4.7003 H 0 0 0 0 0 0 -2.9552 -2.9139 3.5587 H 0 0 0 0 0 0 -2.1360 0.7618 3.2297 H 0 0 0 0 0 0 0.2712 1.1091 0.1397 H 0 0 0 0 0 0 -0.2180 4.4408 0.5771 H 0 0 0 0 0 0 0.4965 3.2306 -0.4646 H 0 0 0 0 0 0 -5.2992 5.5955 1.4816 H 0 0 0 0 0 0 -5.1446 2.0015 -1.9909 H 0 0 0 0 0 0 -3.4085 2.0502 -2.0861 H 0 0 0 0 0 0 -3.3233 0.8596 0.2022 H 0 0 0 0 0 0 -5.0646 0.6411 0.0755 H 0 0 0 0 0 0 -4.7320 -1.7765 -0.0900 H 0 0 0 0 0 0 -3.6631 -2.3710 -1.3600 H 0 0 0 0 0 0 -2.9802 -1.5436 0.0371 H 0 0 0 0 0 0 -7.2079 3.1893 -1.6259 H 0 0 0 0 0 0 -9.3381 2.0700 -1.2359 H 0 0 0 0 0 0 -8.3969 1.7076 2.9612 H 0 0 0 0 0 0 -6.2350 2.8295 2.5706 H 0 0 0 0 0 0 -11.4879 1.8286 -0.2811 H 0 0 0 0 0 0 -10.7130 0.2548 -0.5860 H 0 0 0 0 0 0 -12.0122 0.3941 0.5920 H 0 0 0 0 0 0 -3.5481 5.1257 0.2980 N 0 3 0 0 0 0 -2.9384 5.8967 0.5416 H 0 0 0 0 0 0 1 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 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 15 1 0 0 0 12 50 2 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 13 50 1 0 0 0 14 15 1 0 0 0 14 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 19 40 1 0 0 0 19 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 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 50 51 1 0 0 0 M CHG 1 50 1 M END > ZINC04102939 > -11.4792 > 8.80153e-05 > 1 > ZINC04102939-1266 $$$$ ZINC04117052 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 -2.8056 3.9448 -0.1721 C 0 0 0 0 0 0 -1.4994 3.1868 -0.0527 C 0 0 0 0 0 0 -1.5022 1.7815 0.0408 C 0 0 0 0 0 0 -0.2867 1.0807 0.1488 C 0 0 0 0 0 0 0.9410 1.7757 0.1628 C 0 0 0 0 0 0 0.9493 3.1877 0.0668 C 0 0 0 0 0 0 -0.2746 3.8850 -0.0413 C 0 0 0 0 0 0 2.1220 3.8468 0.0793 N 0 0 0 0 0 0 2.3828 5.2729 -0.0062 C 0 0 0 0 0 0 3.8812 5.5775 0.0461 C 0 0 0 0 0 0 4.6876 4.6499 0.1492 O 0 0 0 0 0 0 4.2326 6.8687 -0.0253 N 0 0 0 0 0 0 5.5150 7.3048 0.0066 N 0 0 0 0 0 0 5.7144 8.5717 -0.0688 C 0 0 0 0 0 0 7.0674 9.1497 -0.0442 C 0 0 0 0 0 0 8.2186 8.3419 0.0589 C 0 0 0 0 0 0 9.4980 8.9260 0.0706 C 0 0 0 0 0 0 9.6682 10.3275 -0.0191 C 0 0 0 0 0 0 8.5028 11.1488 -0.0958 C 0 0 0 0 0 0 7.2248 10.5470 -0.1207 C 0 0 0 0 0 0 8.5530 12.6202 -0.1230 N 0 3 0 0 0 0 7.9390 13.1851 -1.0237 O 0 0 0 0 0 0 9.1389 13.2057 0.7818 O 0 5 0 0 0 0 10.9377 10.8096 -0.0534 N 0 0 0 0 0 0 12.0099 10.2517 0.7646 C 0 0 0 0 0 0 11.3796 11.8340 -0.9949 C 0 0 0 0 0 0 2.2381 0.9925 0.2805 C 0 0 0 0 0 0 -3.0428 4.1216 -1.2214 H 0 0 0 0 0 0 -3.6261 3.3836 0.2760 H 0 0 0 0 0 0 -2.7425 4.9084 0.3342 H 0 0 0 0 0 0 -2.4341 1.2345 0.0298 H 0 0 0 0 0 0 -0.3027 0.0032 0.2204 H 0 0 0 0 0 0 -0.2834 4.9613 -0.1169 H 0 0 0 0 0 0 2.9849 3.3166 0.1577 H 0 0 0 0 0 0 1.9719 5.6610 -0.9390 H 0 0 0 0 0 0 1.8858 5.7821 0.8204 H 0 0 0 0 0 0 3.5181 7.5743 -0.1086 H 0 0 0 0 0 0 4.8690 9.2567 -0.1543 H 0 0 0 0 0 0 8.1306 7.2656 0.1195 H 0 0 0 0 0 0 10.3567 8.2731 0.1237 H 0 0 0 0 0 0 6.3563 11.1865 -0.1867 H 0 0 0 0 0 0 12.5347 9.4615 0.2262 H 0 0 0 0 0 0 12.7364 11.0203 1.0325 H 0 0 0 0 0 0 11.6196 9.8340 1.6940 H 0 0 0 0 0 0 10.6876 11.9358 -1.8322 H 0 0 0 0 0 0 11.4650 12.8023 -0.4994 H 0 0 0 0 0 0 12.3567 11.5837 -1.4107 H 0 0 0 0 0 0 2.8702 1.1740 -0.5893 H 0 0 0 0 0 0 2.7835 1.2954 1.1748 H 0 0 0 0 0 0 2.0543 -0.0798 0.3453 H 0 0 0 0 0 0 1 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 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 14 2 0 0 0 14 15 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 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 41 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 42 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 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04117052 > 27.4617 > 8.8014e-05 > 1 > ZINC04117052-1267 $$$$ ZINC04122039 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -12.4743 -3.3234 0.3068 C 0 0 0 0 0 0 -11.3313 -2.3028 0.3469 C 0 0 0 0 0 0 -9.9559 -2.9528 0.1397 C 0 0 0 0 0 0 -8.8107 -1.9305 0.1798 C 0 0 0 0 0 0 -7.4339 -2.5793 -0.0274 C 0 0 0 0 0 0 -6.2881 -1.5619 0.0121 C 0 0 0 0 0 0 -5.0663 -2.2571 -0.1881 O 0 0 0 0 0 0 -3.8941 -1.5333 -0.1896 C 0 0 0 0 0 0 -2.7010 -2.2532 -0.3886 C 0 0 0 0 0 0 -1.4568 -1.5953 -0.4052 C 0 0 0 0 0 0 -1.3759 -0.2021 -0.2226 C 0 0 0 0 0 0 -2.5732 0.5277 -0.0225 C 0 0 0 0 0 0 -3.8187 -0.1309 -0.0060 C 0 0 0 0 0 0 -0.1180 0.3576 -0.2549 O 0 0 0 0 0 0 0.0064 1.7553 -0.0362 C 0 0 0 0 0 0 1.4944 2.1430 -0.1059 C 0 0 1 0 0 0 1.9680 1.5996 -0.9260 H 0 0 0 0 0 0 1.6788 3.6595 -0.3110 C 0 0 0 0 0 0 3.0974 4.0263 -0.3287 N 0 0 0 0 0 0 3.7563 4.5361 0.7151 C 0 0 0 0 0 0 3.2854 4.8490 1.8095 O 0 0 0 0 0 0 5.2263 4.6872 0.3399 C 0 0 0 0 0 0 5.1530 4.1923 -1.0217 N 0 0 0 0 0 0 3.9198 3.8091 -1.3638 C 0 0 0 0 0 0 3.6085 3.3433 -2.4561 O 0 0 0 0 0 0 6.1263 3.7885 1.2079 C 0 0 0 0 0 0 5.6750 6.1599 0.3713 C 0 0 0 0 0 0 2.1268 1.7922 1.1120 O 0 0 0 0 0 0 -13.4376 -2.8349 0.4565 H 0 0 0 0 0 0 -12.5103 -3.8392 -0.6533 H 0 0 0 0 0 0 -12.3599 -4.0760 1.0876 H 0 0 0 0 0 0 -11.3503 -1.7803 1.3044 H 0 0 0 0 0 0 -11.4993 -1.5457 -0.4202 H 0 0 0 0 0 0 -9.9423 -3.4764 -0.8175 H 0 0 0 0 0 0 -9.7933 -3.7111 0.9072 H 0 0 0 0 0 0 -8.8239 -1.4076 1.1372 H 0 0 0 0 0 0 -8.9730 -1.1728 -0.5881 H 0 0 0 0 0 0 -7.4143 -3.1017 -0.9847 H 0 0 0 0 0 0 -7.2654 -3.3362 0.7396 H 0 0 0 0 0 0 -6.2789 -1.0523 0.9770 H 0 0 0 0 0 0 -6.4298 -0.8145 -0.7704 H 0 0 0 0 0 0 -2.7418 -3.3230 -0.5300 H 0 0 0 0 0 0 -0.5521 -2.1650 -0.5586 H 0 0 0 0 0 0 -2.5663 1.5967 0.1202 H 0 0 0 0 0 0 -4.7039 0.4656 0.1496 H 0 0 0 0 0 0 -0.5370 2.2760 -0.8265 H 0 0 0 0 0 0 -0.4275 2.0517 0.9204 H 0 0 0 0 0 0 1.2263 3.9603 -1.2577 H 0 0 0 0 0 0 1.1497 4.2187 0.4628 H 0 0 0 0 0 0 5.9438 4.1065 -1.6394 H 0 0 0 0 0 0 7.1504 3.7685 0.8349 H 0 0 0 0 0 0 6.1570 4.1460 2.2383 H 0 0 0 0 0 0 5.7627 2.7595 1.2351 H 0 0 0 0 0 0 5.0000 6.8015 -0.1974 H 0 0 0 0 0 0 5.6957 6.5389 1.3943 H 0 0 0 0 0 0 6.6756 6.2804 -0.0443 H 0 0 0 0 0 0 1.6958 2.2397 1.8253 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 7 1 0 0 0 6 40 1 0 0 0 6 41 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 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 28 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 24 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 26 1 0 0 0 22 27 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 28 57 1 0 0 0 M END > ZINC04122039 > 16_R_28_15_18_17 > -0.876126 > 6.89887e-05 > 1 > 16_R_28_15_18_17 > 16_R_28_15_18_17 > ZINC04122039-1268 $$$$ ZINC04126203 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 0.9155 -0.7616 3.9242 C 0 0 0 0 0 0 0.8680 0.1823 4.8818 C 0 0 0 0 0 0 1.7426 0.0158 5.9513 N 0 0 0 0 0 0 1.4733 0.4700 7.1084 C 0 0 0 0 0 0 0.1753 1.2266 7.4561 C 0 0 2 0 0 0 -0.6027 1.7907 6.2208 C 0 0 1 0 0 0 -0.4355 2.8681 6.1792 H 0 0 0 0 0 0 -0.0741 1.3041 4.8691 C 0 0 0 0 0 0 -0.4210 1.9480 3.7248 C 0 0 0 0 0 0 -1.3033 2.9631 3.7259 O 0 0 0 0 0 0 0.1420 1.5926 2.5228 O 0 0 0 0 0 0 -0.3768 2.2065 1.3488 C 0 0 0 0 0 0 0.2914 1.5529 0.1364 C 0 0 0 0 0 0 -0.2323 0.2403 -0.0251 O 0 0 0 0 0 0 0.3978 -0.5320 -1.0352 C 0 0 0 0 0 0 0.0965 -1.9982 -0.7124 C 0 0 0 0 0 0 -0.1343 -0.1390 -2.4210 C 0 0 0 0 0 0 -2.1047 1.5642 6.3795 C 0 0 0 0 0 0 -2.6960 0.3443 5.9819 C 0 0 0 0 0 0 -4.0816 0.1459 6.1339 C 0 0 0 0 0 0 -4.8826 1.1608 6.6909 C 0 0 0 0 0 0 -4.2984 2.3740 7.0981 C 0 0 0 0 0 0 -2.9133 2.5765 6.9408 C 0 0 0 0 0 0 -5.0793 3.3470 7.6462 O 0 0 0 0 0 0 0.3983 2.2845 8.5598 C 0 0 0 0 0 0 -0.1839 3.3699 8.5652 O 0 0 0 0 0 0 1.3330 1.9212 9.7123 C 0 0 0 0 0 0 2.6856 1.3650 9.2179 C 0 0 0 0 0 0 2.4320 0.1747 8.2611 C 0 0 0 0 0 0 3.5239 2.4627 8.5198 C 0 0 0 0 0 0 3.4837 0.8651 10.4381 C 0 0 0 0 0 0 -0.4651 0.4710 7.9106 H 0 0 0 0 0 0 1.6178 -1.5799 3.9823 H 0 0 0 0 0 0 0.2582 -0.7417 3.0665 H 0 0 0 0 0 0 -1.6947 2.9944 4.5870 H 0 0 0 0 0 0 -0.1471 3.2730 1.3643 H 0 0 0 0 0 0 -1.4605 2.0948 1.2828 H 0 0 0 0 0 0 1.3732 1.5322 0.2761 H 0 0 0 0 0 0 0.0850 2.1462 -0.7542 H 0 0 0 0 0 0 1.4798 -0.3921 -0.9993 H 0 0 0 0 0 0 -0.9767 -2.1903 -0.7158 H 0 0 0 0 0 0 0.5614 -2.6672 -1.4366 H 0 0 0 0 0 0 0.4762 -2.2618 0.2751 H 0 0 0 0 0 0 0.1233 0.8878 -2.6776 H 0 0 0 0 0 0 0.2860 -0.7801 -3.1961 H 0 0 0 0 0 0 -1.2198 -0.2316 -2.4645 H 0 0 0 0 0 0 -2.0925 -0.4448 5.5543 H 0 0 0 0 0 0 -4.5320 -0.7856 5.8235 H 0 0 0 0 0 0 -5.9456 1.0076 6.8092 H 0 0 0 0 0 0 -2.4644 3.5068 7.2594 H 0 0 0 0 0 0 -4.5940 4.1052 7.9327 H 0 0 0 0 0 0 1.4870 2.8038 10.3340 H 0 0 0 0 0 0 0.8231 1.1854 10.3345 H 0 0 0 0 0 0 2.0179 -0.6673 8.8174 H 0 0 0 0 0 0 3.3808 -0.1809 7.8545 H 0 0 0 0 0 0 3.7095 3.3053 9.1873 H 0 0 0 0 0 0 4.4955 2.0789 8.2055 H 0 0 0 0 0 0 3.0384 2.8610 7.6279 H 0 0 0 0 0 0 2.9455 0.0872 10.9814 H 0 0 0 0 0 0 4.4466 0.4466 10.1413 H 0 0 0 0 0 0 3.6838 1.6736 11.1427 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 2 2 0 0 0 2 8 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 4 29 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 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 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 15 16 1 0 0 0 15 17 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 M END > ZINC04126203 > 6_R_8_18_5_7 > 34.8091 > 9.53826e-05 > 1 > 5_S_25_4_6_32 > 6_R_8_18_5_7 > 5_S_25_4_6_32 > 6_R_8_18_5_7 > ZINC04126203-1269 $$$$ ZINC04126203 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.5911 -0.1926 3.4736 C 0 0 0 0 0 0 1.1396 0.4849 4.7564 C 0 0 0 0 0 0 1.7000 0.0939 5.8343 N 0 0 0 0 0 0 1.4480 0.6609 7.0845 C 0 0 0 0 0 0 0.4864 1.5985 7.2514 C 0 0 0 0 0 0 -0.4055 2.0646 6.1025 C 0 0 1 0 0 0 -0.2811 3.1482 6.0608 H 0 0 0 0 0 0 0.0643 1.5428 4.7314 C 0 0 0 0 0 0 -0.4425 2.0787 3.5882 C 0 0 0 0 0 0 -1.4155 3.0070 3.6289 O 0 0 0 0 0 0 0.0264 1.7186 2.3489 O 0 0 0 0 0 0 -0.6926 2.1811 1.2108 C 0 0 0 0 0 0 -0.0605 1.5491 -0.0319 C 0 0 0 0 0 0 -0.3402 0.1548 -0.0263 O 0 0 0 0 0 0 0.2833 -0.5819 -1.0667 C 0 0 0 0 0 0 0.3297 -2.0392 -0.5993 C 0 0 0 0 0 0 -0.5074 -0.4336 -2.3745 C 0 0 0 0 0 0 -1.8824 1.7589 6.3551 C 0 0 0 0 0 0 -2.3816 0.4501 6.1724 C 0 0 0 0 0 0 -3.7450 0.1745 6.3904 C 0 0 0 0 0 0 -4.6153 1.2019 6.8011 C 0 0 0 0 0 0 -4.1217 2.5041 6.9998 C 0 0 0 0 0 0 -2.7598 2.7838 6.7727 C 0 0 0 0 0 0 -4.9672 3.4885 7.4157 O 0 0 0 0 0 0 0.3325 2.2788 8.5634 C 0 0 0 0 0 0 -0.3663 3.2788 8.7337 O 0 0 0 0 0 0 1.1106 1.7220 9.7580 C 0 0 0 0 0 0 2.5109 1.1975 9.3674 C 0 0 0 0 0 0 2.3608 0.1834 8.2096 C 0 0 0 0 0 0 3.4457 2.3548 8.9470 C 0 0 0 0 0 0 3.1382 0.4920 10.5846 C 0 0 0 0 0 0 2.1366 0.5088 2.8427 H 0 0 0 0 0 0 2.2538 -1.0316 3.6880 H 0 0 0 0 0 0 0.7353 -0.5828 2.9218 H 0 0 0 0 0 0 -1.7416 3.0385 4.5179 H 0 0 0 0 0 0 -0.6228 3.2679 1.1453 H 0 0 0 0 0 0 -1.7486 1.9120 1.2719 H 0 0 0 0 0 0 1.0149 1.7326 -0.0343 H 0 0 0 0 0 0 -0.4768 2.0114 -0.9268 H 0 0 0 0 0 0 1.3094 -0.2391 -1.2119 H 0 0 0 0 0 0 -0.6731 -2.4281 -0.4204 H 0 0 0 0 0 0 0.8116 -2.6778 -1.3397 H 0 0 0 0 0 0 0.8898 -2.1291 0.3318 H 0 0 0 0 0 0 -0.5014 0.5934 -2.7376 H 0 0 0 0 0 0 -0.0804 -1.0563 -3.1609 H 0 0 0 0 0 0 -1.5469 -0.7337 -2.2400 H 0 0 0 0 0 0 -1.7227 -0.3489 5.8617 H 0 0 0 0 0 0 -4.1249 -0.8262 6.2453 H 0 0 0 0 0 0 -5.6606 0.9896 6.9726 H 0 0 0 0 0 0 -2.3789 3.7819 6.9369 H 0 0 0 0 0 0 -4.5249 4.2891 7.6523 H 0 0 0 0 0 0 1.1916 2.4974 10.5201 H 0 0 0 0 0 0 0.5142 0.9186 10.1906 H 0 0 0 0 0 0 1.9338 -0.7486 8.5831 H 0 0 0 0 0 0 3.3398 -0.0771 7.8031 H 0 0 0 0 0 0 3.5434 3.0951 9.7422 H 0 0 0 0 0 0 4.4481 1.9902 8.7185 H 0 0 0 0 0 0 3.0895 2.8777 8.0589 H 0 0 0 0 0 0 2.5187 -0.3357 10.9326 H 0 0 0 0 0 0 4.1213 0.0840 10.3459 H 0 0 0 0 0 0 3.2636 1.1788 11.4227 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 2 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 4 29 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 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 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 15 16 1 0 0 0 15 17 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 M END > ZINC04126203 > 6_R_5_8_18_7 > 27.5762 > 9.06152e-05 > 1 > 6_R_5_8_18_7 > 6_R_5_8_18_7 > ZINC04126203-1270 $$$$ ZINC04126203 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 1.6612 -0.1165 3.4336 C 0 0 0 0 0 0 1.2118 0.5418 4.7287 C 0 0 0 0 0 0 1.9008 0.2468 5.7580 N 0 0 0 0 0 0 1.6455 0.7633 7.0195 C 0 0 0 0 0 0 0.2661 1.3233 7.3475 C 0 0 2 0 0 0 -0.4574 1.9585 6.1312 C 0 0 1 0 0 0 -0.2256 3.0252 6.1191 H 0 0 0 0 0 0 0.0161 1.4647 4.7460 C 0 0 0 0 0 0 -0.5551 1.9559 3.6087 C 0 0 0 0 0 0 -1.5917 2.8123 3.6562 O 0 0 0 0 0 0 -0.0747 1.6404 2.3613 O 0 0 0 0 0 0 -0.8472 2.0380 1.2336 C 0 0 0 0 0 0 -0.1867 1.4517 -0.0166 C 0 0 0 0 0 0 -0.3536 0.0394 -0.0006 O 0 0 0 0 0 0 0.3122 -0.6506 -1.0467 C 0 0 0 0 0 0 0.4821 -2.0969 -0.5738 C 0 0 0 0 0 0 -0.5064 -0.5733 -2.3435 C 0 0 0 0 0 0 -1.9680 1.7975 6.3222 C 0 0 0 0 0 0 -2.6046 0.5748 6.0123 C 0 0 0 0 0 0 -3.9959 0.4379 6.1799 C 0 0 0 0 0 0 -4.7572 1.5173 6.6666 C 0 0 0 0 0 0 -4.1276 2.7329 6.9899 C 0 0 0 0 0 0 -2.7372 2.8744 6.8144 C 0 0 0 0 0 0 -4.8695 3.7681 7.4739 O 0 0 0 0 0 0 0.3480 2.2334 8.5857 C 0 0 0 0 0 0 -0.1858 3.3409 8.6592 O 0 0 0 0 0 0 1.1452 1.6455 9.7460 C 0 0 0 0 0 0 2.5973 1.2800 9.3361 C 0 0 0 0 0 0 2.6597 0.7308 7.9102 C 0 0 0 0 0 0 3.4948 2.5307 9.4108 C 0 0 0 0 0 0 3.1369 0.2171 10.3101 C 0 0 0 0 0 0 -0.3070 0.4479 7.6536 H 0 0 0 0 0 0 2.3928 -0.9017 3.6271 H 0 0 0 0 0 0 0.8172 -0.5785 2.9207 H 0 0 0 0 0 0 -1.9004 2.8359 4.5529 H 0 0 0 0 0 0 -0.8655 3.1266 1.1625 H 0 0 0 0 0 0 -1.8772 1.6856 1.3129 H 0 0 0 0 0 0 0.8704 1.7208 -0.0373 H 0 0 0 0 0 0 -0.6528 1.8743 -0.9065 H 0 0 0 0 0 0 1.3053 -0.2274 -1.2085 H 0 0 0 0 0 0 -0.4835 -2.5641 -0.3786 H 0 0 0 0 0 0 1.0032 -2.6988 -1.3185 H 0 0 0 0 0 0 1.0609 -2.1363 0.3493 H 0 0 0 0 0 0 -0.5880 0.4489 -2.7110 H 0 0 0 0 0 0 -0.0420 -1.1639 -3.1335 H 0 0 0 0 0 0 -1.5165 -0.9551 -2.1926 H 0 0 0 0 0 0 -2.0310 -0.2627 5.6400 H 0 0 0 0 0 0 -4.4813 -0.4961 5.9370 H 0 0 0 0 0 0 -5.8243 1.4112 6.7986 H 0 0 0 0 0 0 -2.2526 3.8067 7.0691 H 0 0 0 0 0 0 -4.3489 4.5037 7.7586 H 0 0 0 0 0 0 1.1358 2.3386 10.5874 H 0 0 0 0 0 0 0.6127 0.7522 10.0728 H 0 0 0 0 0 0 2.1285 0.6151 2.7748 H 0 0 0 0 0 0 3.6103 0.3130 7.6061 H 0 0 0 0 0 0 3.5018 2.9579 10.4143 H 0 0 0 0 0 0 4.5279 2.2983 9.1486 H 0 0 0 0 0 0 3.1548 3.3106 8.7276 H 0 0 0 0 0 0 2.5473 -0.6998 10.2658 H 0 0 0 0 0 0 4.1695 -0.0496 10.0808 H 0 0 0 0 0 0 3.1132 0.5728 11.3410 H 0 0 0 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 54 1 0 0 0 1 2 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 29 2 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 6 18 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 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 15 16 1 0 0 0 15 17 1 0 0 0 15 40 1 0 0 0 16 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 17 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 50 1 0 0 0 24 51 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 28 31 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 31 60 1 0 0 0 31 61 1 0 0 0 M END > ZINC04126203 > 6_R_8_18_5_7 > 26.9635 > 7.14851e-05 > 1 > 5_S_25_4_6_32 > 6_R_8_18_5_7 > 5_S_25_4_6_32 > 6_R_8_18_5_7 > ZINC04126203-1271 $$$$ ZINC04135223 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 0.0473 1.5929 -0.0530 C 0 0 0 0 0 0 0.1062 0.0646 -0.0582 C 0 0 0 0 0 0 -1.2235 -0.4325 -0.0315 O 0 0 0 0 0 0 -1.4107 -1.8001 -0.0321 C 0 0 0 0 0 0 -0.3666 -2.7581 -0.0558 C 0 0 0 0 0 0 -0.6564 -4.1413 -0.0544 C 0 0 0 0 0 0 -2.0050 -4.5663 -0.0291 C 0 0 0 0 0 0 -3.0472 -3.6211 -0.0054 C 0 0 0 0 0 0 -2.7448 -2.2487 -0.0070 C 0 0 0 0 0 0 -3.7409 -1.3230 0.0158 O 0 0 0 0 0 0 0.4538 -5.1078 -0.0793 C 0 0 0 0 0 0 0.2522 -6.3770 -0.0807 N 0 0 0 0 0 0 1.3172 -7.1666 -0.1032 N 0 0 0 0 0 0 1.1705 -8.5519 -0.1038 C 0 0 0 0 0 0 0.0039 -9.2015 -0.0839 N 0 0 0 0 0 0 0.3927 -10.5333 -0.0707 C 0 0 0 0 0 0 1.7386 -10.6461 -0.0859 C 0 0 0 0 0 0 2.2645 -9.3532 -0.1140 N 0 0 0 0 0 0 3.6671 -8.9545 -0.1244 C 0 0 0 0 0 0 4.2389 -8.8672 1.2763 C 0 0 0 0 0 0 5.2605 -9.6127 1.7238 C 0 0 0 0 0 0 2.4195 -11.9413 -0.0675 C 0 0 0 0 0 0 3.6502 -12.0138 -0.0920 O 0 0 0 0 0 0 1.5833 -13.0201 -0.0262 N 0 0 0 0 0 0 0.2060 -12.9459 -0.0101 C 0 0 0 0 0 0 -0.4843 -13.9693 0.0263 O 0 0 0 0 0 0 -0.3884 -11.7120 -0.0359 N 0 0 0 0 0 0 -1.8495 -11.5983 -0.0209 C 0 0 0 0 0 0 2.1755 -14.3724 0.0002 C 0 0 0 0 0 0 1.0489 2.0226 -0.0729 H 0 0 0 0 0 0 -0.4944 1.9661 -0.9224 H 0 0 0 0 0 0 -0.4575 1.9615 0.8403 H 0 0 0 0 0 0 0.6242 -0.2794 -0.9549 H 0 0 0 0 0 0 0.6612 -0.2839 0.8143 H 0 0 0 0 0 0 0.6663 -2.4478 -0.0754 H 0 0 0 0 0 0 -2.2490 -5.6199 -0.0277 H 0 0 0 0 0 0 -4.0764 -3.9485 0.0140 H 0 0 0 0 0 0 -3.3493 -0.4599 0.0104 H 0 0 0 0 0 0 1.4704 -4.7111 -0.0968 H 0 0 0 0 0 0 2.2539 -6.7952 -0.1117 H 0 0 0 0 0 0 4.2388 -9.6559 -0.7323 H 0 0 0 0 0 0 3.7723 -7.9889 -0.6180 H 0 0 0 0 0 0 3.7755 -8.1532 1.9428 H 0 0 0 0 0 0 5.6284 -9.5090 2.7342 H 0 0 0 0 0 0 5.7422 -10.3430 1.0881 H 0 0 0 0 0 0 -2.2826 -12.1251 -0.8721 H 0 0 0 0 0 0 -2.2556 -12.0371 0.8913 H 0 0 0 0 0 0 -2.1908 -10.5640 -0.0684 H 0 0 0 0 0 0 1.8500 -14.9111 0.8916 H 0 0 0 0 0 0 1.8498 -14.9442 -0.8702 H 0 0 0 0 0 0 3.2661 -14.3938 0.0020 H 0 0 0 0 0 0 1 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 2 0 0 0 11 39 1 0 0 0 12 13 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 16 27 1 0 0 0 16 17 2 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 19 41 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 21 45 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 29 1 0 0 0 25 26 2 0 0 0 25 27 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 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04135223 > -1.97548 > 0.000129579 > 1 > ZINC04135223-1272 $$$$ ZINC04135223 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.0137 1.5948 -0.0647 C 0 0 0 0 0 0 0.0667 0.0675 -0.0666 C 0 0 0 0 0 0 -1.2560 -0.4482 -0.0360 O 0 0 0 0 0 0 -1.4286 -1.8169 -0.0330 C 0 0 0 0 0 0 -0.3752 -2.7649 -0.0567 C 0 0 0 0 0 0 -0.6516 -4.1514 -0.0515 C 0 0 0 0 0 0 -1.9964 -4.5889 -0.0221 C 0 0 0 0 0 0 -3.0467 -3.6534 0.0016 C 0 0 0 0 0 0 -2.7578 -2.2787 -0.0039 C 0 0 0 0 0 0 -3.7668 -1.3682 0.0189 O 0 0 0 0 0 0 0.4692 -5.1067 -0.0765 C 0 0 0 0 0 0 0.2887 -6.3826 -0.0754 N 0 0 0 0 0 0 1.3733 -7.1472 -0.0985 N 0 0 0 0 0 0 1.2971 -8.4791 -0.1007 C 0 0 0 0 0 0 0.4500 -10.5034 -0.0698 C 0 0 0 0 0 0 1.7920 -10.6126 -0.0902 C 0 0 0 0 0 0 2.3303 -9.3461 -0.1116 N 0 0 0 0 0 0 3.7479 -8.9490 -0.1156 C 0 0 0 0 0 0 4.3184 -8.8871 1.2857 C 0 0 0 0 0 0 5.2566 -9.7235 1.7535 C 0 0 0 0 0 0 2.4273 -11.9647 -0.0793 C 0 0 0 0 0 0 3.6521 -12.0708 -0.1141 O 0 0 0 0 0 0 1.5530 -13.0126 -0.0344 N 0 0 0 0 0 0 0.1815 -12.8971 -0.0126 C 0 0 0 0 0 0 -0.5459 -13.8876 0.0260 O 0 0 0 0 0 0 -0.3777 -11.6480 -0.0357 N 0 0 0 0 0 0 -1.8395 -11.5082 -0.0172 C 0 0 0 0 0 0 2.1008 -14.3843 -0.0124 C 0 0 0 0 0 0 0.9814 2.0393 -0.0876 H 0 0 0 0 0 0 -0.5623 1.9593 -0.9336 H 0 0 0 0 0 0 -0.5216 1.9593 0.8287 H 0 0 0 0 0 0 0.5877 -0.2707 -0.9637 H 0 0 0 0 0 0 0.6285 -0.2708 0.8055 H 0 0 0 0 0 0 0.6534 -2.4398 -0.0793 H 0 0 0 0 0 0 -2.2382 -5.6406 -0.0174 H 0 0 0 0 0 0 -4.0751 -3.9843 0.0241 H 0 0 0 0 0 0 -3.3995 -0.4936 0.0110 H 0 0 0 0 0 0 1.4792 -4.6916 -0.0966 H 0 0 0 0 0 0 2.2878 -6.7081 -0.1114 H 0 0 0 0 0 0 4.3084 -9.6576 -0.7275 H 0 0 0 0 0 0 3.8582 -7.9788 -0.6020 H 0 0 0 0 0 0 3.9366 -8.1135 1.9379 H 0 0 0 0 0 0 5.6333 -9.6335 2.7629 H 0 0 0 0 0 0 5.6682 -10.5128 1.1389 H 0 0 0 0 0 0 -2.2860 -12.0297 -0.8667 H 0 0 0 0 0 0 -2.2548 -11.9493 0.8915 H 0 0 0 0 0 0 -2.1756 -10.4729 -0.0603 H 0 0 0 0 0 0 1.7580 -14.9200 0.8749 H 0 0 0 0 0 0 1.7615 -14.9446 -0.8857 H 0 0 0 0 0 0 3.1906 -14.4430 -0.0073 H 0 0 0 0 0 0 0.1456 -9.1698 -0.0787 N 0 3 0 0 0 0 -0.7621 -8.7229 -0.0633 H 0 0 0 0 0 0 1 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 11 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 37 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 17 1 0 0 0 14 51 2 0 0 0 15 26 1 0 0 0 15 16 2 0 0 0 15 51 1 0 0 0 16 17 1 0 0 0 16 21 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 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 28 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 27 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 28 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04135223 > 8.75888 > 6.2635e-05 > 1 > ZINC04135223-1273 $$$$ ZINC04135227 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 6.9203 4.9074 -3.7932 C 0 0 0 0 0 0 6.2112 5.3042 -2.4973 C 0 0 0 0 0 0 4.8615 4.8699 -2.5766 O 0 0 0 0 0 0 4.0309 5.1145 -1.5058 C 0 0 0 0 0 0 2.7021 4.6619 -1.6178 C 0 0 0 0 0 0 1.7847 4.8540 -0.5679 C 0 0 0 0 0 0 2.1852 5.5042 0.6202 C 0 0 0 0 0 0 3.5072 5.9809 0.7287 C 0 0 0 0 0 0 4.4268 5.7837 -0.3210 C 0 0 0 0 0 0 1.2402 5.7128 1.7353 C 0 0 0 0 0 0 0.4961 4.8079 2.2757 N 0 0 0 0 0 0 0.6628 3.5357 1.9310 N 0 0 0 0 0 0 -0.2272 2.5483 2.3401 C 0 0 0 0 0 0 -1.3502 2.7543 3.0335 N 0 0 0 0 0 0 -1.8868 1.4772 3.1302 C 0 0 0 0 0 0 -1.0929 0.5705 2.5102 C 0 0 0 0 0 0 0.0096 1.2564 2.0053 N 0 0 0 0 0 0 1.1541 0.7201 1.2770 C 0 0 0 0 0 0 0.9459 0.7979 -0.2453 C 0 0 0 0 0 0 2.0881 0.1696 -1.0683 C 0 0 0 0 0 0 1.7167 0.1260 -2.5579 C 0 0 0 0 0 0 3.4309 0.8950 -0.8751 C 0 0 0 0 0 0 -1.4366 -0.8496 2.4411 C 0 0 0 0 0 0 -0.7420 -1.6868 1.8701 O 0 0 0 0 0 0 -2.5933 -1.1528 3.0590 N 0 0 0 0 0 0 -2.8743 -2.1180 3.0422 H 0 0 0 0 0 0 -3.4310 -0.2976 3.7018 C 0 0 0 0 0 0 -4.4585 -0.7325 4.2188 O 0 0 0 0 0 0 -3.0876 1.0274 3.7424 N 0 0 0 0 0 0 -3.9571 1.9917 4.4175 C 0 0 0 0 0 0 6.4417 5.3700 -4.6566 H 0 0 0 0 0 0 7.9641 5.2209 -3.7799 H 0 0 0 0 0 0 6.8958 3.8269 -3.9359 H 0 0 0 0 0 0 6.2563 6.3871 -2.3711 H 0 0 0 0 0 0 6.7127 4.8381 -1.6477 H 0 0 0 0 0 0 2.3859 4.1600 -2.5210 H 0 0 0 0 0 0 0.7665 4.5075 -0.6796 H 0 0 0 0 0 0 3.8272 6.4906 1.6265 H 0 0 0 0 0 0 5.4315 6.1557 -0.1914 H 0 0 0 0 0 0 1.1700 6.7253 2.1345 H 0 0 0 0 0 0 1.4336 3.2539 1.3430 H 0 0 0 0 0 0 1.3320 -0.3086 1.5881 H 0 0 0 0 0 0 2.0436 1.2715 1.5798 H 0 0 0 0 0 0 0.0150 0.2820 -0.4873 H 0 0 0 0 0 0 0.8002 1.8352 -0.5490 H 0 0 0 0 0 0 2.2143 -0.8625 -0.7358 H 0 0 0 0 0 0 1.5751 1.1285 -2.9636 H 0 0 0 0 0 0 2.4956 -0.3618 -3.1451 H 0 0 0 0 0 0 0.7932 -0.4314 -2.7193 H 0 0 0 0 0 0 3.3606 1.9483 -1.1454 H 0 0 0 0 0 0 3.7827 0.8354 0.1544 H 0 0 0 0 0 0 4.2075 0.4502 -1.4984 H 0 0 0 0 0 0 -4.0881 1.7191 5.4653 H 0 0 0 0 0 0 -3.5560 3.0051 4.3884 H 0 0 0 0 0 0 -4.9405 2.0118 3.9464 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 2 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 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 23 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 19 20 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 22 52 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 28 2 0 0 0 27 29 1 0 0 0 29 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04135227 > -16.1869 > 8.29159e-05 > 1 > ZINC04135227-1274 $$$$ ZINC04135227 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 7.1420 5.0571 -3.5899 C 0 0 0 0 0 0 6.3442 5.4373 -2.3415 C 0 0 0 0 0 0 5.0297 4.9155 -2.4756 O 0 0 0 0 0 0 4.1232 5.1532 -1.4674 C 0 0 0 0 0 0 2.8207 4.6539 -1.6575 C 0 0 0 0 0 0 1.8284 4.8359 -0.6764 C 0 0 0 0 0 0 2.1273 5.5224 0.5216 C 0 0 0 0 0 0 3.4234 6.0451 0.7075 C 0 0 0 0 0 0 4.4173 5.8582 -0.2741 C 0 0 0 0 0 0 1.1042 5.7217 1.5677 C 0 0 0 0 0 0 0.3599 4.8004 2.0872 N 0 0 0 0 0 0 0.5897 3.5284 1.7775 N 0 0 0 0 0 0 -0.1877 2.5340 2.2028 C 0 0 0 0 0 0 -1.8511 1.4654 3.1511 C 0 0 0 0 0 0 -1.0572 0.5573 2.5420 C 0 0 0 0 0 0 -0.0073 1.2206 1.9556 N 0 0 0 0 0 0 1.1268 0.6761 1.1882 C 0 0 0 0 0 0 0.8611 0.7062 -0.3263 C 0 0 0 0 0 0 1.9796 0.0597 -1.1666 C 0 0 0 0 0 0 1.5536 -0.0509 -2.6382 C 0 0 0 0 0 0 3.3173 0.8112 -1.0559 C 0 0 0 0 0 0 -1.4211 -0.8903 2.5917 C 0 0 0 0 0 0 -0.7489 -1.7586 2.0483 O 0 0 0 0 0 0 -2.5484 -1.1468 3.2796 N 0 0 0 0 0 0 -2.8258 -2.1146 3.3369 H 0 0 0 0 0 0 -3.3591 -0.2576 3.9031 C 0 0 0 0 0 0 -4.3578 -0.6500 4.4916 O 0 0 0 0 0 0 -3.0228 1.0672 3.8473 N 0 0 0 0 0 0 -3.8778 2.0588 4.5083 C 0 0 0 0 0 0 6.6811 5.4684 -4.4882 H 0 0 0 0 0 0 8.1621 5.4375 -3.5332 H 0 0 0 0 0 0 7.1941 3.9744 -3.7061 H 0 0 0 0 0 0 6.3155 6.5236 -2.2418 H 0 0 0 0 0 0 6.8304 5.0241 -1.4564 H 0 0 0 0 0 0 2.5850 4.1288 -2.5724 H 0 0 0 0 0 0 0.8327 4.4568 -0.8562 H 0 0 0 0 0 0 3.6695 6.5860 1.6104 H 0 0 0 0 0 0 5.3992 6.2668 -0.0885 H 0 0 0 0 0 0 0.9762 6.7422 1.9324 H 0 0 0 0 0 0 1.3954 3.3096 1.1977 H 0 0 0 0 0 0 1.3207 -0.3435 1.5230 H 0 0 0 0 0 0 2.0186 1.2492 1.4449 H 0 0 0 0 0 0 -0.0713 0.1751 -0.5252 H 0 0 0 0 0 0 0.7022 1.7320 -0.6617 H 0 0 0 0 0 0 2.1366 -0.9566 -0.7999 H 0 0 0 0 0 0 1.3813 0.9307 -3.0812 H 0 0 0 0 0 0 2.3196 -0.5499 -3.2336 H 0 0 0 0 0 0 0.6360 -0.6306 -2.7452 H 0 0 0 0 0 0 3.2235 1.8493 -1.3736 H 0 0 0 0 0 0 3.7101 0.8041 -0.0397 H 0 0 0 0 0 0 4.0771 0.3477 -1.6870 H 0 0 0 0 0 0 -3.9585 1.8441 5.5760 H 0 0 0 0 0 0 -3.5089 3.0788 4.4075 H 0 0 0 0 0 0 -4.8870 2.0320 4.0919 H 0 0 0 0 0 0 -1.3006 2.6991 2.9364 N 0 3 0 0 0 0 -1.6295 3.6067 3.2397 H 0 0 0 0 0 0 1 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 11 2 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 13 16 1 0 0 0 13 55 2 0 0 0 14 28 1 0 0 0 14 15 2 0 0 0 14 55 1 0 0 0 15 16 1 0 0 0 15 22 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 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 19 45 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 21 51 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 2 0 0 0 26 28 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 55 56 1 0 0 0 M CHG 1 55 1 M END > ZINC04135227 > -9.01224 > 7.51066e-05 > 1 > ZINC04135227-1275 $$$$ ZINC04138698 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 -5.9497 11.7391 -0.5040 C 0 0 0 0 0 0 -6.5069 10.4553 -1.1242 C 0 0 0 0 0 0 -5.6612 9.3706 -0.7830 O 0 0 0 0 0 0 -5.9667 8.1362 -1.2179 C 0 0 0 0 0 0 -6.9605 7.8548 -1.8910 O 0 0 0 0 0 0 -4.9443 7.0819 -0.7767 C 0 0 1 0 0 0 -3.9561 7.5155 -0.9306 H 0 0 0 0 0 0 -5.1050 6.7685 0.7149 C 0 0 0 0 0 0 -4.1285 6.7295 1.4616 O 0 0 0 0 0 0 -6.4851 6.3869 1.2453 C 0 0 0 0 0 0 -5.0618 5.5384 -1.7365 S 0 0 0 0 0 0 -3.4436 4.9646 -1.3696 C 0 0 0 0 0 0 -2.3430 5.6317 -1.7102 N 0 0 0 0 0 0 -1.2987 4.8762 -1.2331 N 0 0 0 0 0 0 -1.8508 3.8099 -0.6452 C 0 0 0 0 0 0 -3.2001 3.8178 -0.7067 N 0 0 0 0 0 0 -4.1431 2.8532 -0.1624 C 0 0 0 0 0 0 -4.2445 2.9644 1.3630 C 0 0 0 0 0 0 -5.2075 2.0297 1.8143 O 0 0 0 0 0 0 -5.3744 2.0626 3.2220 C 0 0 0 0 0 0 -1.0529 2.7659 0.0008 C 0 0 0 0 0 0 -1.0787 1.3980 -0.1046 C 0 0 0 0 0 0 -0.1277 0.8663 0.7520 N 0 0 0 0 0 0 0.0521 -0.1225 0.8485 H 0 0 0 0 0 0 0.5325 1.8710 1.4306 C 0 0 0 0 0 0 -0.0369 3.0953 0.9689 C 0 0 0 0 0 0 0.4743 4.2919 1.5283 C 0 0 0 0 0 0 1.5001 4.2698 2.4957 C 0 0 0 0 0 0 2.0418 3.0450 2.9293 C 0 0 0 0 0 0 1.5556 1.8379 2.3941 C 0 0 0 0 0 0 -5.9002 11.6611 0.5823 H 0 0 0 0 0 0 -4.9450 11.9480 -0.8724 H 0 0 0 0 0 0 -6.5801 12.5936 -0.7499 H 0 0 0 0 0 0 -6.5634 10.5542 -2.2094 H 0 0 0 0 0 0 -7.5177 10.2682 -0.7583 H 0 0 0 0 0 0 -6.3878 5.7303 2.1096 H 0 0 0 0 0 0 -7.0321 7.2794 1.5478 H 0 0 0 0 0 0 -7.0612 5.8663 0.4801 H 0 0 0 0 0 0 -5.1236 3.0047 -0.6127 H 0 0 0 0 0 0 -3.8306 1.8511 -0.4515 H 0 0 0 0 0 0 -3.2787 2.7604 1.8285 H 0 0 0 0 0 0 -4.5412 3.9729 1.6516 H 0 0 0 0 0 0 -5.7139 3.0436 3.5573 H 0 0 0 0 0 0 -6.1233 1.3287 3.5199 H 0 0 0 0 0 0 -4.4435 1.8201 3.7365 H 0 0 0 0 0 0 -1.6965 0.7659 -0.7271 H 0 0 0 0 0 0 0.0714 5.2389 1.1978 H 0 0 0 0 0 0 1.8741 5.1993 2.9026 H 0 0 0 0 0 0 2.8297 3.0341 3.6697 H 0 0 0 0 0 0 1.9686 0.8970 2.7236 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 11 1 0 0 0 8 9 2 0 0 0 8 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 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 21 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 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 20 43 1 0 0 0 20 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 > ZINC04138698 > 6_R_11_4_8_7 > -7.6177 > 4.55798e-05 > 1 > 6_R_11_4_8_7 > 6_R_11_4_8_7 > ZINC04138698-1276 $$$$ ZINC04142986 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.6628 -11.6622 -10.4824 C 0 0 0 0 0 0 3.3770 -10.3324 -9.7828 C 0 0 0 0 0 0 3.4840 -10.5334 -8.3813 O 0 0 0 0 0 0 3.2778 -9.4567 -7.5470 C 0 0 0 0 0 0 3.4116 -9.6869 -6.1647 C 0 0 0 0 0 0 3.2199 -8.6480 -5.2342 C 0 0 0 0 0 0 2.8937 -7.3447 -5.6774 C 0 0 0 0 0 0 2.7473 -7.1133 -7.0610 C 0 0 0 0 0 0 2.9404 -8.1546 -7.9895 C 0 0 0 0 0 0 2.6637 -6.2458 -4.8047 N 0 0 0 0 0 0 3.0260 -6.0873 -3.5194 C 0 0 0 0 0 0 3.6683 -6.9078 -2.8690 O 0 0 0 0 0 0 2.6052 -4.7694 -2.8585 C 0 0 0 0 0 0 3.8316 -3.9540 -2.4230 C 0 0 0 0 0 0 3.4161 -2.6251 -1.7716 C 0 0 0 0 0 0 2.4621 -2.8292 -0.6646 N 0 0 0 0 0 0 1.3113 -3.7077 -0.9497 C 0 0 0 0 0 0 1.7454 -5.0256 -1.6114 C 0 0 0 0 0 0 2.2108 -1.5096 0.4284 S 0 0 0 0 0 0 3.5075 -0.8648 0.6804 O 0 0 0 0 0 0 1.3541 -1.9803 1.5268 O 0 0 0 0 0 0 1.2149 -0.3073 -0.5042 C 0 0 0 0 0 0 -0.1487 -0.2293 -0.5318 C 0 0 0 0 0 0 -0.4146 0.8350 -1.3700 N 0 0 0 0 0 0 -1.3380 1.1763 -1.6054 H 0 0 0 0 0 0 0.6982 1.4307 -1.8568 N 0 0 0 0 0 0 1.7063 0.7550 -1.3152 C 0 0 0 0 0 0 3.1169 1.1771 -1.6080 C 0 0 0 0 0 0 -1.2265 -1.0205 0.1338 C 0 0 0 0 0 0 4.6645 -12.0203 -10.2436 H 0 0 0 0 0 0 2.9511 -12.4271 -10.1710 H 0 0 0 0 0 0 3.5923 -11.5581 -11.5651 H 0 0 0 0 0 0 2.3744 -9.9894 -10.0429 H 0 0 0 0 0 0 4.0946 -9.5810 -10.1161 H 0 0 0 0 0 0 3.6638 -10.6764 -5.8126 H 0 0 0 0 0 0 3.3229 -8.8813 -4.1852 H 0 0 0 0 0 0 2.4914 -6.1307 -7.4288 H 0 0 0 0 0 0 2.8233 -7.9282 -9.0378 H 0 0 0 0 0 0 2.2012 -5.4547 -5.2207 H 0 0 0 0 0 0 2.0247 -4.1811 -3.5702 H 0 0 0 0 0 0 4.4798 -3.7571 -3.2780 H 0 0 0 0 0 0 4.4315 -4.5302 -1.7154 H 0 0 0 0 0 0 2.9624 -1.9632 -2.5101 H 0 0 0 0 0 0 4.3043 -2.1154 -1.3950 H 0 0 0 0 0 0 0.7849 -3.9278 -0.0196 H 0 0 0 0 0 0 0.6095 -3.1716 -1.5895 H 0 0 0 0 0 0 0.8645 -5.6138 -1.8724 H 0 0 0 0 0 0 2.3045 -5.6235 -0.8885 H 0 0 0 0 0 0 3.7147 0.3407 -1.9657 H 0 0 0 0 0 0 3.1525 1.9590 -2.3669 H 0 0 0 0 0 0 3.5970 1.5664 -0.7102 H 0 0 0 0 0 0 -1.0780 -2.0887 -0.0204 H 0 0 0 0 0 0 -1.2249 -0.8384 1.2090 H 0 0 0 0 0 0 -2.2123 -0.7592 -0.2506 H 0 0 0 0 0 0 1 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 11 1 0 0 0 10 39 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 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 16 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 18 47 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 27 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04142986 > -0.465579 > 7.32788e-05 > 1 > ZINC04142986-1277 $$$$ ZINC04143464 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.7766 -8.3364 5.1058 C 0 0 0 0 0 0 5.2441 -7.0770 4.4204 C 0 0 0 0 0 0 5.2624 -6.0142 5.3628 O 0 0 0 0 0 0 4.8051 -4.7777 4.9643 C 0 0 0 0 0 0 4.3414 -4.4790 3.6641 C 0 0 0 0 0 0 3.8920 -3.1843 3.3524 C 0 0 0 0 0 0 3.8828 -2.1564 4.3271 C 0 0 0 0 0 0 4.3727 -2.4433 5.6370 C 0 0 0 0 0 0 4.8151 -3.7547 5.9283 C 0 0 0 0 0 0 4.4334 -1.4306 6.7176 N 0 3 0 0 0 0 4.4139 -1.8262 7.8787 O 0 0 0 0 0 0 4.5172 -0.2426 6.4152 O 0 5 0 0 0 0 3.4305 -0.8441 3.9943 N 0 0 0 0 0 0 2.5022 -0.4689 3.0979 C 0 0 0 0 0 0 1.8630 -1.2545 2.3994 O 0 0 0 0 0 0 2.2289 1.0339 2.9929 C 0 0 0 0 0 0 2.2480 1.5617 1.5353 C 0 0 2 0 0 0 3.0174 1.0223 0.9799 H 0 0 0 0 0 0 2.6947 3.0394 1.4922 C 0 0 0 0 0 0 3.7454 3.3903 2.0204 O 0 0 0 0 0 0 1.9099 3.9177 0.8539 N 0 0 0 0 0 0 0.6914 3.5693 0.2183 C 0 0 0 0 0 0 -0.0724 4.5614 -0.4270 C 0 0 0 0 0 0 -1.2868 4.2235 -1.0624 C 0 0 0 0 0 0 -1.7374 2.8805 -1.0501 C 0 0 0 0 0 0 -0.9688 1.8891 -0.4026 C 0 0 0 0 0 0 0.2412 2.2290 0.2300 C 0 0 0 0 0 0 0.9807 1.2915 0.8503 N 0 0 0 0 0 0 -3.0397 2.4873 -1.7251 C 0 0 0 0 0 0 -2.0930 5.3104 -1.7515 C 0 0 0 0 0 0 6.7963 -8.1857 5.4608 H 0 0 0 0 0 0 5.1594 -8.6038 5.9638 H 0 0 0 0 0 0 5.7817 -9.1829 4.4191 H 0 0 0 0 0 0 4.2277 -7.2547 4.0652 H 0 0 0 0 0 0 5.8708 -6.8348 3.5606 H 0 0 0 0 0 0 4.3198 -5.2237 2.8831 H 0 0 0 0 0 0 3.5568 -2.9966 2.3428 H 0 0 0 0 0 0 5.1798 -3.9865 6.9186 H 0 0 0 0 0 0 3.7965 -0.1005 4.5775 H 0 0 0 0 0 0 2.9724 1.5544 3.5991 H 0 0 0 0 0 0 1.2673 1.2501 3.4591 H 0 0 0 0 0 0 2.2146 4.8751 0.8290 H 0 0 0 0 0 0 0.2727 5.5847 -0.4354 H 0 0 0 0 0 0 -1.3083 0.8638 -0.3903 H 0 0 0 0 0 0 0.6680 0.3294 0.8503 H 0 0 0 0 0 0 -3.8779 3.0252 -1.2816 H 0 0 0 0 0 0 -3.0032 2.7173 -2.7901 H 0 0 0 0 0 0 -3.2368 1.4199 -1.6215 H 0 0 0 0 0 0 -2.2091 5.0858 -2.8119 H 0 0 0 0 0 0 -3.0835 5.3934 -1.3037 H 0 0 0 0 0 0 -1.6071 6.2828 -1.6681 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 13 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 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 17 28 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 30 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 29 46 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 CHG 2 10 1 12 -1 M END > ZINC04143464 > 17_R_28_19_16_18 > 13.31 > 0.000170991 > 1 > 17_R_28_19_16_18 > 17_R_28_19_16_18 > ZINC04143464-1278 $$$$ ZINC04159299 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -0.6764 2.3293 -1.3358 C 0 0 0 0 0 0 -0.0444 1.6260 -0.1110 C 0 0 0 0 0 0 1.4633 1.9332 -0.0174 C 0 0 0 0 0 0 2.2240 1.3380 -1.1877 C 0 0 0 0 0 0 1.8487 0.0991 -1.7547 C 0 0 0 0 0 0 2.5452 -0.3178 -2.9365 C 0 0 0 0 0 0 3.5987 0.5096 -3.4482 C 0 0 0 0 0 0 3.9021 1.6868 -2.7271 C 0 0 0 0 0 0 3.2277 2.1023 -1.6442 N 0 0 0 0 0 0 5.0823 2.5623 -3.1055 C 0 0 0 0 0 0 6.2688 1.7194 -3.6125 C 0 0 0 0 0 0 5.7973 0.8479 -4.8041 C 0 0 0 0 0 0 4.3889 0.2251 -4.6992 C 0 0 0 0 0 0 3.9110 -0.4671 -5.6589 N 0 0 0 0 0 0 4.8467 -0.5849 -6.7344 O 0 0 0 0 0 0 6.8376 0.8294 -2.4816 C 0 0 0 0 0 0 7.3977 2.6604 -4.0830 C 0 0 0 0 0 0 2.1847 -1.5827 -3.6148 C 0 0 0 0 0 0 1.0407 -1.6584 -4.4380 C 0 0 0 0 0 0 0.7007 -2.8621 -5.0830 C 0 0 0 0 0 0 1.5069 -4.0032 -4.9098 C 0 0 0 0 0 0 2.6582 -3.9508 -4.0903 C 0 0 0 0 0 0 2.9834 -2.7345 -3.4485 C 0 0 0 0 0 0 3.5070 -5.1449 -3.9072 N 0 3 0 0 0 0 3.1815 -6.1802 -4.4804 O 0 0 0 0 0 0 4.4985 -5.0492 -3.1903 O 0 5 0 0 0 0 0.7674 -0.6926 -1.0668 C 0 0 0 0 0 0 0.7036 -1.9645 -1.1499 N 0 0 0 0 0 0 -0.4007 -2.4815 -0.4016 O 0 0 0 0 0 0 -0.2433 0.0916 -0.2032 C 0 0 0 0 0 0 -0.7515 2.1577 1.1533 C 0 0 0 0 0 0 -1.7522 2.1561 -1.3829 H 0 0 0 0 0 0 -0.5224 3.4085 -1.2974 H 0 0 0 0 0 0 -0.2554 1.9774 -2.2781 H 0 0 0 0 0 0 1.6287 3.0112 0.0245 H 0 0 0 0 0 0 1.8846 1.5199 0.8999 H 0 0 0 0 0 0 4.7482 3.2595 -3.8750 H 0 0 0 0 0 0 5.3860 3.1681 -2.2500 H 0 0 0 0 0 0 6.5238 0.0555 -4.9906 H 0 0 0 0 0 0 5.7975 1.4664 -5.7031 H 0 0 0 0 0 0 4.3699 -1.1185 -7.3547 H 0 0 0 0 0 0 7.7075 0.2645 -2.8189 H 0 0 0 0 0 0 7.1507 1.4272 -1.6247 H 0 0 0 0 0 0 6.1085 0.1041 -2.1188 H 0 0 0 0 0 0 7.0595 3.3327 -4.8727 H 0 0 0 0 0 0 7.7668 3.2809 -3.2653 H 0 0 0 0 0 0 8.2463 2.0986 -4.4757 H 0 0 0 0 0 0 0.4230 -0.7823 -4.5723 H 0 0 0 0 0 0 -0.1775 -2.9089 -5.7105 H 0 0 0 0 0 0 1.2398 -4.9234 -5.4092 H 0 0 0 0 0 0 3.8584 -2.6757 -2.8179 H 0 0 0 0 0 0 -0.3262 -3.4129 -0.5558 H 0 0 0 0 0 0 -0.1790 -0.3234 0.8040 H 0 0 0 0 0 0 -1.2541 -0.1292 -0.5495 H 0 0 0 0 0 0 -0.3408 1.7146 2.0616 H 0 0 0 0 0 0 -0.6459 3.2396 1.2445 H 0 0 0 0 0 0 -1.8190 1.9336 1.1364 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 30 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 9 2 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 18 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 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 16 1 0 0 0 11 17 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 14 15 1 0 0 0 15 41 1 0 0 0 16 42 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 48 1 0 0 0 20 21 1 0 0 0 20 49 1 0 0 0 21 22 2 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 51 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 31 57 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04159299 > 46.2964 > 0.000112959 > 1 > ZINC04159299-1279 $$$$ ZINC04161095 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.0248 2.6518 -3.2748 C 0 0 0 0 0 0 0.0827 2.2108 -2.3088 C 0 0 0 0 0 0 -0.2285 2.5694 -0.9293 N 0 0 0 0 0 0 -0.0247 3.7956 -0.2958 C 0 0 0 0 0 0 -0.4619 3.6666 0.9732 C 0 0 0 0 0 0 -0.9550 2.3897 1.2001 N 0 0 0 0 0 0 -0.7921 1.7815 0.0215 C 0 0 0 0 0 0 -1.2697 0.1137 -0.2937 S 0 0 0 0 0 0 -1.9511 -0.3147 1.3478 C 0 0 0 0 0 0 -2.4979 -1.7377 1.4714 C 0 0 0 0 0 0 -2.9449 -2.1065 2.5546 O 0 0 0 0 0 0 -2.4509 -2.4962 0.3644 N 0 0 0 0 0 0 -2.8652 -3.8329 0.1257 C 0 0 0 0 0 0 -3.4396 -4.6778 1.1057 C 0 0 0 0 0 0 -3.8217 -5.9928 0.7759 C 0 0 0 0 0 0 -3.6271 -6.4689 -0.5342 C 0 0 0 0 0 0 -3.0560 -5.6336 -1.5122 C 0 0 0 0 0 0 -2.6704 -4.3084 -1.1910 C 0 0 0 0 0 0 -2.1044 -3.4312 -2.0963 O 0 0 0 0 0 0 -1.8986 -3.8796 -3.4277 C 0 0 0 0 0 0 -4.4333 -6.8907 1.8319 C 0 0 0 0 0 0 -0.3682 4.7790 1.8412 N 0 0 0 0 0 0 0.1545 5.9679 1.4031 C 0 0 0 0 0 0 0.2314 6.9335 2.1684 O 0 0 0 0 0 0 0.5891 6.0601 0.0971 N 0 0 0 0 0 0 0.5394 5.0426 -0.8123 C 0 0 0 0 0 0 0.9262 5.1270 -1.9791 O 0 0 0 0 0 0 1.1431 7.3607 -0.3283 C 0 0 0 0 0 0 -0.8402 4.6473 3.2225 C 0 0 0 0 0 0 -1.1640 3.7331 -3.2531 H 0 0 0 0 0 0 -0.7777 2.3730 -4.2993 H 0 0 0 0 0 0 -1.9775 2.1843 -3.0240 H 0 0 0 0 0 0 1.0358 2.6591 -2.5893 H 0 0 0 0 0 0 0.2358 1.1340 -2.3810 H 0 0 0 0 0 0 -1.1753 -0.1827 2.1026 H 0 0 0 0 0 0 -2.7562 0.3786 1.5933 H 0 0 0 0 0 0 -2.0527 -2.0389 -0.4452 H 0 0 0 0 0 0 -3.5958 -4.3387 2.1180 H 0 0 0 0 0 0 -3.9141 -7.4773 -0.7955 H 0 0 0 0 0 0 -2.9243 -6.0369 -2.5038 H 0 0 0 0 0 0 -1.4497 -3.0765 -4.0121 H 0 0 0 0 0 0 -1.2176 -4.7311 -3.4610 H 0 0 0 0 0 0 -2.8403 -4.1493 -3.9078 H 0 0 0 0 0 0 -3.6487 -7.3840 2.4060 H 0 0 0 0 0 0 -5.0499 -6.3124 2.5209 H 0 0 0 0 0 0 -5.0634 -7.6571 1.3799 H 0 0 0 0 0 0 0.3952 8.1467 -0.2123 H 0 0 0 0 0 0 2.0021 7.6268 0.2899 H 0 0 0 0 0 0 1.4792 7.3967 -1.3654 H 0 0 0 0 0 0 -0.0288 4.8482 3.9235 H 0 0 0 0 0 0 -1.6412 5.3606 3.4208 H 0 0 0 0 0 0 -1.2252 3.6518 3.4439 H 0 0 0 0 0 0 1 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 7 1 0 0 0 3 4 1 0 0 0 4 26 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 22 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 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 21 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 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 23 1 0 0 0 22 29 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 47 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 29 52 1 0 0 0 M END > ZINC04161095 > -17.117 > 8.92567e-05 > 1 > ZINC04161095-1280 $$$$ ZINC04161095 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.1575 1.4651 -4.4292 C 0 0 0 0 0 0 -2.5674 0.6158 -3.2214 C 0 0 0 0 0 0 -2.3155 1.3195 -1.9516 N 0 0 0 0 0 0 -1.1435 1.4055 -1.2373 C 0 0 0 0 0 0 -1.3825 2.1074 -0.1152 C 0 0 0 0 0 0 -3.2663 1.9592 -1.2352 C 0 0 0 0 0 0 -5.0103 1.9591 -1.5398 S 0 0 0 0 0 0 -5.7093 0.6502 -0.4616 C 0 0 0 0 0 0 -4.7184 0.2499 0.6297 C 0 0 0 0 0 0 -4.4940 1.0424 1.5453 O 0 0 0 0 0 0 -4.0029 -0.8629 0.4093 N 0 0 0 0 0 0 -2.7118 -1.1641 0.9146 C 0 0 0 0 0 0 -2.2679 -0.7862 2.2034 C 0 0 0 0 0 0 -0.9499 -1.0738 2.6100 C 0 0 0 0 0 0 -0.0847 -1.7628 1.7396 C 0 0 0 0 0 0 -0.5305 -2.1618 0.4662 C 0 0 0 0 0 0 -1.8478 -1.8614 0.0418 C 0 0 0 0 0 0 -2.3415 -2.1703 -1.2086 O 0 0 0 0 0 0 -1.5576 -3.0080 -2.0498 C 0 0 0 0 0 0 -0.4612 -0.6660 3.9854 C 0 0 0 0 0 0 -0.3948 2.2575 0.8818 N 0 0 0 0 0 0 0.8214 1.6479 0.7357 C 0 0 0 0 0 0 1.6490 1.7129 1.6434 O 0 0 0 0 0 0 1.0858 0.9637 -0.4294 N 0 0 0 0 0 0 0.1987 0.7874 -1.4521 C 0 0 0 0 0 0 0.4250 0.1467 -2.4780 O 0 0 0 0 0 0 2.4212 0.3444 -0.5473 C 0 0 0 0 0 0 -0.7045 2.9837 2.1194 C 0 0 0 0 0 0 -1.0941 1.7061 -4.4097 H 0 0 0 0 0 0 -2.3503 0.9287 -5.3594 H 0 0 0 0 0 0 -2.7170 2.4003 -4.4705 H 0 0 0 0 0 0 -2.0150 -0.3241 -3.2151 H 0 0 0 0 0 0 -3.6207 0.3423 -3.2898 H 0 0 0 0 0 0 -6.6303 1.0127 -0.0033 H 0 0 0 0 0 0 -5.9762 -0.2137 -1.0715 H 0 0 0 0 0 0 -4.2661 -1.4247 -0.3901 H 0 0 0 0 0 0 -2.9330 -0.2845 2.8922 H 0 0 0 0 0 0 0.9224 -2.0030 2.0541 H 0 0 0 0 0 0 0.1623 -2.6958 -0.1675 H 0 0 0 0 0 0 -2.1146 -3.2268 -2.9609 H 0 0 0 0 0 0 -0.6273 -2.5207 -2.3450 H 0 0 0 0 0 0 -1.3292 -3.9598 -1.5678 H 0 0 0 0 0 0 0.4542 -0.0776 3.9085 H 0 0 0 0 0 0 -1.2037 -0.0702 4.5174 H 0 0 0 0 0 0 -0.2472 -1.5505 4.5868 H 0 0 0 0 0 0 3.2085 1.0688 -0.3292 H 0 0 0 0 0 0 2.5202 -0.4746 0.1671 H 0 0 0 0 0 0 2.6490 -0.0614 -1.5344 H 0 0 0 0 0 0 -0.8451 2.2818 2.9436 H 0 0 0 0 0 0 0.1089 3.6585 2.3957 H 0 0 0 0 0 0 -1.6050 3.5922 2.0416 H 0 0 0 0 0 0 -2.6963 2.4811 -0.1344 N 0 3 0 0 0 0 -3.2269 2.8925 0.6263 H 0 0 0 0 0 0 1 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 6 1 0 0 0 3 4 1 0 0 0 4 25 1 0 0 0 4 5 2 0 0 0 5 21 1 0 0 0 5 52 1 0 0 0 6 7 1 0 0 0 6 52 2 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 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 20 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 1 0 0 0 19 40 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 20 45 1 0 0 0 21 22 1 0 0 0 21 28 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 46 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 28 51 1 0 0 0 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04161095 > -13.3723 > 7.40255e-05 > 1 > ZINC04161095-1281 $$$$ ZINC04162816 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 6.5239 -0.7721 6.5554 C 0 0 0 0 0 0 6.2578 0.6271 5.9853 C 0 0 0 0 0 0 6.7403 0.7588 4.6095 N 0 0 0 0 0 0 8.0945 1.3097 4.5338 C 0 0 0 0 0 0 8.0857 2.8339 4.3598 C 0 0 0 0 0 0 6.0029 0.4145 3.5134 C 0 0 0 0 0 0 6.4493 0.7176 2.2033 C 0 0 0 0 0 0 5.6965 0.3529 1.0716 C 0 0 0 0 0 0 4.4747 -0.3310 1.2176 C 0 0 0 0 0 0 4.0095 -0.6299 2.5137 C 0 0 0 0 0 0 4.7642 -0.2616 3.6437 C 0 0 0 0 0 0 3.6752 -0.7575 -0.0128 C 0 0 2 0 0 0 4.2243 -0.4535 -0.9053 H 0 0 0 0 0 0 2.3351 -0.0404 -0.0912 C 0 0 0 0 0 0 1.1713 -0.7292 0.0072 C 0 0 0 0 0 0 -0.0649 -0.1320 -0.0567 N 0 0 0 0 0 0 -0.1846 1.2392 -0.2435 C 0 0 0 0 0 0 0.9973 1.9548 -0.3773 N 0 0 0 0 0 0 2.2824 1.4113 -0.3267 C 0 0 0 0 0 0 3.2483 2.1531 -0.4982 O 0 0 0 0 0 0 -1.2795 1.7854 -0.2960 O 0 0 0 0 0 0 1.0981 -2.1098 0.1564 N 0 0 0 0 0 0 2.1382 -2.8481 0.0793 C 0 0 0 0 0 0 3.5359 -2.2911 -0.0826 C 0 0 0 0 0 0 4.6488 -3.0346 -0.3292 C 0 0 0 0 0 0 4.6643 -4.3710 -0.4681 O 0 0 0 0 0 0 5.8382 -2.3752 -0.5302 O 0 0 0 0 0 0 7.0327 -3.0698 -0.1995 C 0 0 0 0 0 0 8.1932 -2.1008 -0.1592 C 0 0 0 0 0 0 8.8909 -1.7938 0.9456 C 0 0 0 0 0 0 1.9091 -4.3466 0.1718 C 0 0 0 0 0 0 6.0338 -1.5474 5.9670 H 0 0 0 0 0 0 7.5911 -0.9935 6.5708 H 0 0 0 0 0 0 6.1550 -0.8488 7.5781 H 0 0 0 0 0 0 6.7432 1.3709 6.6192 H 0 0 0 0 0 0 5.1957 0.8682 6.0386 H 0 0 0 0 0 0 8.6471 1.0555 5.4398 H 0 0 0 0 0 0 8.6516 0.8346 3.7258 H 0 0 0 0 0 0 7.5647 3.1334 3.4506 H 0 0 0 0 0 0 7.5912 3.3226 5.1993 H 0 0 0 0 0 0 9.1024 3.2226 4.3025 H 0 0 0 0 0 0 7.3767 1.2392 2.0322 H 0 0 0 0 0 0 6.0694 0.5954 0.0874 H 0 0 0 0 0 0 3.0729 -1.1505 2.6494 H 0 0 0 0 0 0 4.3689 -0.5240 4.6115 H 0 0 0 0 0 0 0.9255 2.9487 -0.5246 H 0 0 0 0 0 0 -0.9142 -0.6686 0.0334 H 0 0 0 0 0 0 5.5077 -4.6155 -0.8145 H 0 0 0 0 0 0 6.9327 -3.5554 0.7736 H 0 0 0 0 0 0 7.2468 -3.8400 -0.9415 H 0 0 0 0 0 0 8.4526 -1.6324 -1.0976 H 0 0 0 0 0 0 8.6524 -2.2345 1.9034 H 0 0 0 0 0 0 9.7094 -1.0899 0.9094 H 0 0 0 0 0 0 0.8710 -4.5680 0.4224 H 0 0 0 0 0 0 2.1293 -4.8259 -0.7818 H 0 0 0 0 0 0 2.5347 -4.7822 0.9507 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 3 6 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 42 1 0 0 0 8 9 1 0 0 0 8 43 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 14 1 0 0 0 14 19 1 0 0 0 14 15 2 0 0 0 15 22 1 0 0 0 15 16 1 0 0 0 16 47 1 0 0 0 16 17 1 0 0 0 17 21 2 0 0 0 17 18 1 0 0 0 18 46 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 31 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 2 0 0 0 29 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC04162816 > 12_S_14_24_9_13 > -8.79727 > 7.39077e-05 > 1 > 12_S_14_24_9_13 > 12_S_14_24_9_13 > ZINC04162816-1282 $$$$ ZINC04166942 3D Structure written by MMmdl. 47 48 0 0 1 0 999 V2000 -0.5749 1.1369 -0.2841 C 0 0 0 0 0 0 -1.1366 1.6539 0.9127 O 0 0 0 0 0 0 -0.9262 2.9838 1.2154 C 0 0 0 0 0 0 -0.1760 3.8656 0.4014 C 0 0 0 0 0 0 -0.0086 5.2177 0.7640 C 0 0 0 0 0 0 -0.5743 5.6898 1.9695 C 0 0 0 0 0 0 -1.3292 4.8256 2.7984 C 0 0 0 0 0 0 -1.4977 3.4776 2.4104 C 0 0 0 0 0 0 -2.2401 2.6435 3.2057 O 0 0 0 0 0 0 -1.4493 1.8698 4.0910 C 0 0 0 0 0 0 -1.9118 5.2173 3.9864 O 0 0 0 0 0 0 -1.7999 6.5756 4.3822 C 0 0 0 0 0 0 0.8020 6.1226 -0.1154 C 0 0 0 0 0 0 1.7284 5.6922 -0.7976 O 0 0 0 0 0 0 0.4092 7.3951 -0.1546 N 0 0 0 0 0 0 1.0498 8.4236 -0.9572 C 0 0 0 0 0 0 0.4139 9.7748 -0.6421 C 0 0 0 0 0 0 -0.4893 9.8909 0.1903 O 0 0 0 0 0 0 0.9388 10.7668 -1.3518 O 0 0 0 0 0 0 0.4404 12.0844 -1.1631 C 0 0 0 0 0 0 1.1778 13.0745 -2.0687 C 0 0 0 0 0 0 2.0724 12.6989 -2.8302 O 0 0 0 0 0 0 0.7868 14.4798 -2.0006 C 0 0 0 0 0 0 -0.1466 15.1649 -1.2690 C 0 0 0 0 0 0 -0.0633 16.5411 -1.6406 C 0 0 0 0 0 0 0.9161 16.6663 -2.5882 C 0 0 0 0 0 0 1.4274 15.4027 -2.7997 N 0 0 0 0 0 0 2.1688 15.1520 -3.4437 H 0 0 0 0 0 0 -0.8337 0.0821 -0.3754 H 0 0 0 0 0 0 0.5135 1.2096 -0.2779 H 0 0 0 0 0 0 -0.9679 1.6495 -1.1632 H 0 0 0 0 0 0 0.2826 3.5280 -0.5161 H 0 0 0 0 0 0 -0.4118 6.7177 2.2530 H 0 0 0 0 0 0 -0.8617 2.5078 4.7528 H 0 0 0 0 0 0 -2.0965 1.2494 4.7105 H 0 0 0 0 0 0 -0.7708 1.2097 3.5491 H 0 0 0 0 0 0 -2.3365 6.7209 5.3197 H 0 0 0 0 0 0 -0.7598 6.8568 4.5516 H 0 0 0 0 0 0 -2.2420 7.2450 3.6429 H 0 0 0 0 0 0 -0.3856 7.6913 0.3939 H 0 0 0 0 0 0 2.1179 8.4594 -0.7394 H 0 0 0 0 0 0 0.9322 8.1971 -2.0173 H 0 0 0 0 0 0 -0.6254 12.1190 -1.3924 H 0 0 0 0 0 0 0.5697 12.3896 -0.1239 H 0 0 0 0 0 0 -0.8214 14.7340 -0.5428 H 0 0 0 0 0 0 -0.6600 17.3553 -1.2532 H 0 0 0 0 0 0 1.2912 17.5275 -3.1247 H 0 0 0 0 0 0 1 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 13 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 12 37 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 17 1 0 0 0 16 41 1 0 0 0 16 42 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 43 1 0 0 0 20 44 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 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 > ZINC04166942 > -6.2328 > 7.38426e-05 > 1 > ZINC04166942-1283 $$$$ ZINC04169241 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 2.6357 2.3525 -0.0085 C 0 0 0 0 0 0 1.1605 2.2332 -0.1698 C 0 0 0 0 0 0 0.2841 1.1978 -0.0115 C 0 0 0 0 0 0 -0.9710 1.7868 -0.3307 C 0 0 0 0 0 0 -0.8674 3.0610 -0.6528 N 0 0 0 0 0 0 0.4969 3.3568 -0.5525 O 0 0 0 0 0 0 -2.2313 1.1522 -0.3282 N 0 0 0 0 0 0 -2.5367 -0.1199 -0.0328 C 0 0 0 0 0 0 -1.7188 -0.9767 0.3001 O 0 0 0 0 0 0 -4.0188 -0.4795 -0.1318 C 0 0 0 0 0 0 -4.3056 -1.9596 0.1974 C 0 0 0 0 0 0 -5.7843 -2.3167 0.0810 C 0 0 0 0 0 0 -6.6241 -1.4700 -0.2272 O 0 0 0 0 0 0 -6.1231 -3.5829 0.3280 N 0 0 0 0 0 0 -7.4655 -3.9658 0.2352 N 0 0 0 0 0 0 -7.8194 -5.2236 0.5086 C 0 0 0 0 0 0 -6.9913 -6.0834 0.8119 O 0 0 0 0 0 0 -9.2765 -5.5505 0.3499 C 0 0 0 0 0 0 -10.2780 -4.5883 0.6108 C 0 0 0 0 0 0 -11.6407 -4.9170 0.4696 C 0 0 0 0 0 0 -12.0377 -6.2176 0.0735 C 0 0 0 0 0 0 -11.0280 -7.1780 -0.1692 C 0 0 0 0 0 0 -9.6657 -6.8516 -0.0284 C 0 0 0 0 0 0 -13.5161 -6.6149 -0.0912 C 0 0 0 0 0 0 -13.8510 -7.7654 0.8784 C 0 0 0 0 0 0 -14.4886 -5.4527 0.2053 C 0 0 0 0 0 0 -13.7671 -7.0770 -1.5402 C 0 0 0 0 0 0 3.1015 2.6537 -0.9467 H 0 0 0 0 0 0 2.8803 3.0998 0.7462 H 0 0 0 0 0 0 3.0733 1.4029 0.2989 H 0 0 0 0 0 0 0.5044 0.1830 0.2846 H 0 0 0 0 0 0 -2.9949 1.7549 -0.5867 H 0 0 0 0 0 0 -4.5788 0.1646 0.5478 H 0 0 0 0 0 0 -4.3642 -0.2530 -1.1417 H 0 0 0 0 0 0 -3.7397 -2.6068 -0.4743 H 0 0 0 0 0 0 -3.9731 -2.1869 1.2113 H 0 0 0 0 0 0 -5.5273 -4.3599 0.5892 H 0 0 0 0 0 0 -8.0590 -3.2030 -0.0638 H 0 0 0 0 0 0 -10.0151 -3.5905 0.9307 H 0 0 0 0 0 0 -12.3657 -4.1459 0.6787 H 0 0 0 0 0 0 -11.2909 -8.1828 -0.4646 H 0 0 0 0 0 0 -8.9135 -7.6061 -0.2131 H 0 0 0 0 0 0 -13.6635 -7.4736 1.9125 H 0 0 0 0 0 0 -14.8990 -8.0574 0.8048 H 0 0 0 0 0 0 -13.2567 -8.6571 0.6799 H 0 0 0 0 0 0 -14.3249 -4.6089 -0.4660 H 0 0 0 0 0 0 -15.5264 -5.7627 0.0776 H 0 0 0 0 0 0 -14.3892 -5.0955 1.2310 H 0 0 0 0 0 0 -13.1715 -7.9512 -1.8027 H 0 0 0 0 0 0 -14.8124 -7.3442 -1.6985 H 0 0 0 0 0 0 -13.5187 -6.2886 -2.2518 H 0 0 0 0 0 0 1 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 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 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 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 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 24 26 1 0 0 0 24 27 1 0 0 0 25 43 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 26 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC04169241 > -60.6128 > 0.000104271 > 1 > ZINC04169241-1284 $$$$ ZINC04169590 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 8.4756 -0.9565 1.2119 C 0 0 0 0 0 0 7.0918 -0.3667 1.4901 C 0 0 0 0 0 0 6.3166 -0.4685 0.3051 O 0 0 0 0 0 0 5.0235 0.0086 0.3306 C 0 0 0 0 0 0 4.2787 -0.0994 -0.8600 C 0 0 0 0 0 0 2.9495 0.3610 -0.9288 C 0 0 0 0 0 0 2.3376 0.9376 0.2081 C 0 0 0 0 0 0 3.0815 1.0552 1.3988 C 0 0 0 0 0 0 4.4103 0.5946 1.4653 C 0 0 0 0 0 0 1.0111 1.4391 0.2313 N 0 0 0 0 0 0 -0.0131 1.2839 -0.6281 C 0 0 0 0 0 0 0.0629 0.6207 -1.6676 O 0 0 0 0 0 0 -1.3504 1.9805 -0.2748 C 0 0 1 0 0 0 -1.5198 2.6530 -1.1161 H 0 0 0 0 0 0 -2.5340 0.9791 -0.2856 C 0 0 0 0 0 0 -3.9180 1.6180 -0.2633 C 0 0 0 0 0 0 -4.7257 1.6050 -1.4160 C 0 0 0 0 0 0 -6.0052 2.1906 -1.3898 C 0 0 0 0 0 0 -6.4918 2.8167 -0.2137 C 0 0 0 0 0 0 -5.6754 2.8470 0.9405 C 0 0 0 0 0 0 -4.4052 2.2231 0.9113 C 0 0 0 0 0 0 -6.1622 3.4927 2.0577 O 0 0 0 0 0 0 -5.2005 3.9554 3.0000 C 0 0 0 0 0 0 -7.7321 3.4169 -0.1264 O 0 0 0 0 0 0 -8.5212 3.5051 -1.3012 C 0 0 0 0 0 0 -1.2793 2.7958 0.9992 C 0 0 0 0 0 0 -1.0176 3.3363 3.0233 N 0 0 0 0 0 0 -1.3158 4.4348 2.3239 N 0 0 0 0 0 0 -1.4911 4.1195 1.0347 N 0 0 0 0 0 0 8.3994 -2.0032 0.9174 H 0 0 0 0 0 0 8.9728 -0.4164 0.4061 H 0 0 0 0 0 0 9.1091 -0.9002 2.0969 H 0 0 0 0 0 0 7.1915 0.6773 1.7914 H 0 0 0 0 0 0 6.6160 -0.9152 2.3046 H 0 0 0 0 0 0 4.7334 -0.5390 -1.7346 H 0 0 0 0 0 0 2.4213 0.2676 -1.8649 H 0 0 0 0 0 0 2.6287 1.5017 2.2739 H 0 0 0 0 0 0 4.9334 0.7061 2.4016 H 0 0 0 0 0 0 0.7243 1.9478 1.0695 H 0 0 0 0 0 0 -2.4675 0.3298 -1.1587 H 0 0 0 0 0 0 -2.4490 0.3216 0.5804 H 0 0 0 0 0 0 -4.3665 1.1452 -2.3248 H 0 0 0 0 0 0 -6.5925 2.1529 -2.2926 H 0 0 0 0 0 0 -3.7708 2.2246 1.7858 H 0 0 0 0 0 0 -4.3873 4.5001 2.5159 H 0 0 0 0 0 0 -5.6801 4.6375 3.7011 H 0 0 0 0 0 0 -4.7801 3.1322 3.5787 H 0 0 0 0 0 0 -8.0016 4.0505 -2.0902 H 0 0 0 0 0 0 -8.8024 2.5166 -1.6662 H 0 0 0 0 0 0 -9.4394 4.0468 -1.0757 H 0 0 0 0 0 0 -0.9933 2.2773 2.2091 N 0 5 0 0 0 0 1 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 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 15 1 0 0 0 13 26 1 0 0 0 15 16 1 0 0 0 15 40 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 18 43 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 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 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 29 2 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 M CHG 1 51 -1 M END > ZINC04169590 > 13_S_11_26_15_14 > 6.95513 > 5.67332e-05 > 1 > 13_S_11_26_15_14 > 13_S_11_26_15_14 > ZINC04169590-1285 $$$$ ZINC04170593 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.2837 8.3656 -1.5430 C 0 0 0 0 0 0 4.8067 6.9391 -1.7501 C 0 0 0 0 0 0 3.8556 5.8748 -1.1864 C 0 0 0 0 0 0 4.3860 4.4524 -1.3978 C 0 0 0 0 0 0 3.4676 3.4631 -0.8561 N 0 0 0 0 0 0 3.5511 2.1131 -0.8731 C 0 0 0 0 0 0 4.7061 1.5440 -1.4324 C 0 0 0 0 0 0 4.9000 0.1567 -1.4876 C 0 0 0 0 0 0 3.8799 -0.7029 -0.9894 C 0 0 0 0 0 0 2.6762 -0.1562 -0.4263 C 0 0 0 0 0 0 2.5176 1.2692 -0.3586 C 0 0 0 0 0 0 1.2644 1.8667 0.2424 C 0 0 0 0 0 0 1.1788 3.0477 0.5912 O 0 0 0 0 0 0 0.0878 0.9712 0.3732 C 0 0 0 0 0 0 -1.1935 1.5303 0.5973 C 0 0 0 0 0 0 -2.3225 0.7021 0.7382 C 0 0 0 0 0 0 -2.1796 -0.6942 0.6626 C 0 0 0 0 0 0 -0.9081 -1.2578 0.4466 C 0 0 0 0 0 0 0.2326 -0.4320 0.2977 C 0 0 0 0 0 0 1.5660 -1.0558 0.0872 C 0 0 0 0 0 0 1.7089 -2.2626 0.3014 O 0 0 0 0 0 0 4.0849 -2.0339 -1.0531 N 0 0 0 0 0 0 6.1866 -0.3408 -2.1069 C 0 0 0 0 0 0 6.2106 -1.2856 -2.8961 O 0 0 0 0 0 0 7.2959 0.2970 -1.7103 N 0 0 0 0 0 0 8.6351 -0.0365 -2.1716 C 0 0 0 0 0 0 9.6735 0.9210 -1.5693 C 0 0 0 0 0 0 11.1015 0.6022 -2.0340 C 0 0 0 0 0 0 12.1425 1.5558 -1.4355 C 0 0 0 0 0 0 4.1534 8.5890 -0.4836 H 0 0 0 0 0 0 4.9789 9.0987 -1.9530 H 0 0 0 0 0 0 3.3218 8.5094 -2.0364 H 0 0 0 0 0 0 5.7851 6.8428 -1.2774 H 0 0 0 0 0 0 4.9608 6.7640 -2.8158 H 0 0 0 0 0 0 2.8787 5.9748 -1.6621 H 0 0 0 0 0 0 3.7033 6.0541 -0.1209 H 0 0 0 0 0 0 5.3581 4.3452 -0.9140 H 0 0 0 0 0 0 4.5292 4.2657 -2.4635 H 0 0 0 0 0 0 2.6632 3.8429 -0.3583 H 0 0 0 0 0 0 5.4737 2.1819 -1.8431 H 0 0 0 0 0 0 -1.3171 2.6030 0.6628 H 0 0 0 0 0 0 -3.2968 1.1384 0.9076 H 0 0 0 0 0 0 -3.0436 -1.3340 0.7737 H 0 0 0 0 0 0 -0.8128 -2.3342 0.3965 H 0 0 0 0 0 0 3.3640 -2.6839 -0.7518 H 0 0 0 0 0 0 4.7715 -2.4013 -1.7071 H 0 0 0 0 0 0 7.1897 1.0259 -1.0230 H 0 0 0 0 0 0 8.8624 -1.0676 -1.8940 H 0 0 0 0 0 0 8.6629 0.0115 -3.2620 H 0 0 0 0 0 0 9.4266 1.9477 -1.8437 H 0 0 0 0 0 0 9.6299 0.8696 -0.4802 H 0 0 0 0 0 0 11.3556 -0.4233 -1.7616 H 0 0 0 0 0 0 11.1529 0.6519 -3.1227 H 0 0 0 0 0 0 11.9435 2.5894 -1.7208 H 0 0 0 0 0 0 12.1480 1.5034 -0.3463 H 0 0 0 0 0 0 13.1450 1.3045 -1.7833 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 40 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 10 20 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 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 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 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC04170593 > 65.637 > 4.887e-05 > 1 > ZINC04170593-1286 $$$$ ZINC04170593 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.0266 8.3240 -0.9086 C 0 0 0 0 0 0 4.3393 6.8643 -0.5587 C 0 0 0 0 0 0 3.6417 5.8724 -1.5003 C 0 0 0 0 0 0 3.9550 4.4118 -1.1470 C 0 0 0 0 0 0 3.4128 2.0114 -1.7438 C 0 0 0 0 0 0 4.6483 1.4580 -2.0956 C 0 0 0 0 0 0 4.9159 0.1053 -1.8499 C 0 0 0 0 0 0 3.9126 -0.7053 -1.2407 C 0 0 0 0 0 0 2.6380 -0.1494 -0.8762 C 0 0 0 0 0 0 2.3900 1.2369 -1.1310 C 0 0 0 0 0 0 1.0792 1.8690 -0.7696 C 0 0 0 0 0 0 0.7704 2.9896 -1.1766 O 0 0 0 0 0 0 0.1889 1.1069 0.1366 C 0 0 0 0 0 0 -0.9125 1.7584 0.7414 C 0 0 0 0 0 0 -1.7763 1.0532 1.5997 C 0 0 0 0 0 0 -1.5502 -0.3101 1.8560 C 0 0 0 0 0 0 -0.4615 -0.9667 1.2528 C 0 0 0 0 0 0 0.4170 -0.2659 0.3925 C 0 0 0 0 0 0 1.5461 -0.9949 -0.2456 C 0 0 0 0 0 0 1.5689 -2.2248 -0.2424 O 0 0 0 0 0 0 4.2063 -1.9919 -0.9890 N 0 0 0 0 0 0 6.2467 -0.4323 -2.3139 C 0 0 0 0 0 0 6.3039 -1.4136 -3.0475 O 0 0 0 0 0 0 7.3301 0.2278 -1.8840 N 0 0 0 0 0 0 8.6898 -0.1583 -2.2406 C 0 0 0 0 0 0 9.7103 0.8228 -1.6453 C 0 0 0 0 0 0 11.1555 0.4476 -2.0018 C 0 0 0 0 0 0 12.1807 1.4227 -1.4108 C 0 0 0 0 0 0 2.9577 8.5313 -0.8427 H 0 0 0 0 0 0 4.5337 9.0056 -0.2241 H 0 0 0 0 0 0 4.3539 8.5730 -1.9189 H 0 0 0 0 0 0 4.0362 6.6755 0.4725 H 0 0 0 0 0 0 5.4198 6.7159 -0.5936 H 0 0 0 0 0 0 3.9474 6.0839 -2.5267 H 0 0 0 0 0 0 2.5640 6.0428 -1.4574 H 0 0 0 0 0 0 3.6416 4.2074 -0.1209 H 0 0 0 0 0 0 5.0329 4.2435 -1.1906 H 0 0 0 0 0 0 5.3999 2.0650 -2.5812 H 0 0 0 0 0 0 -1.1094 2.8054 0.5521 H 0 0 0 0 0 0 -2.6171 1.5553 2.0590 H 0 0 0 0 0 0 -2.2161 -0.8552 2.5112 H 0 0 0 0 0 0 -0.3088 -2.0191 1.4555 H 0 0 0 0 0 0 3.4597 -2.6329 -0.7199 H 0 0 0 0 0 0 4.9409 -2.4475 -1.5279 H 0 0 0 0 0 0 7.2234 0.9668 -1.2103 H 0 0 0 0 0 0 8.8836 -1.1703 -1.8783 H 0 0 0 0 0 0 8.7874 -0.1900 -3.3279 H 0 0 0 0 0 0 9.5050 1.8321 -2.0047 H 0 0 0 0 0 0 9.6066 0.8479 -0.5594 H 0 0 0 0 0 0 11.3735 -0.5601 -1.6441 H 0 0 0 0 0 0 11.2731 0.4185 -3.0862 H 0 0 0 0 0 0 12.0245 2.4371 -1.7789 H 0 0 0 0 0 0 12.1252 1.4471 -0.3220 H 0 0 0 0 0 0 13.1958 1.1282 -1.6807 H 0 0 0 0 0 0 3.2639 3.4838 -2.0665 N 0 3 0 0 0 0 3.5668 3.6747 -3.0115 H 0 0 0 0 0 0 2.2751 3.7230 -2.0204 H 0 0 0 0 0 0 1 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 36 1 0 0 0 4 37 1 0 0 0 4 55 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 55 1 0 0 0 6 7 2 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 21 1 0 0 0 9 19 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 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 2 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 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 55 56 1 0 0 0 55 57 1 0 0 0 M CHG 1 55 1 M END > ZINC04170593 > 46.066 > 6.85239e-05 > 1 > ZINC04170593-1287 $$$$ ZINC04170593 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 4.3941 8.3619 -1.4732 C 0 0 0 0 0 0 4.9260 6.9317 -1.6245 C 0 0 0 0 0 0 3.8701 5.8719 -1.2824 C 0 0 0 0 0 0 4.4090 4.4454 -1.4360 C 0 0 0 0 0 0 3.3881 3.4611 -1.1050 N 0 0 0 0 0 0 3.4544 2.1152 -1.1012 C 0 0 0 0 0 0 4.6831 1.5326 -1.4623 C 0 0 0 0 0 0 4.8722 0.1423 -1.4644 C 0 0 0 0 0 0 3.7709 -0.6894 -1.1239 C 0 0 0 0 0 0 2.4969 -0.1341 -0.7795 C 0 0 0 0 0 0 2.3379 1.2900 -0.7503 C 0 0 0 0 0 0 1.0044 1.8993 -0.3595 C 0 0 0 0 0 0 0.7519 3.0960 -0.4963 O 0 0 0 0 0 0 -0.0074 0.9851 0.2335 C 0 0 0 0 0 0 -1.1586 1.5330 0.8489 C 0 0 0 0 0 0 -2.1426 0.6953 1.4055 C 0 0 0 0 0 0 -1.9892 -0.7004 1.3476 C 0 0 0 0 0 0 -0.8512 -1.2557 0.7341 C 0 0 0 0 0 0 0.1468 -0.4198 0.1778 C 0 0 0 0 0 0 1.3305 -1.0323 -0.4699 C 0 0 0 0 0 0 1.3654 -2.2382 -0.7195 O 0 0 0 0 0 0 6.2093 -0.4097 -1.8933 C 0 0 0 0 0 0 6.2740 -1.5183 -2.4219 O 0 0 0 0 0 0 7.2931 0.3223 -1.6044 N 0 0 0 0 0 0 8.6539 -0.0793 -1.9400 C 0 0 0 0 0 0 9.6610 0.9919 -1.4975 C 0 0 0 0 0 0 11.1084 0.6069 -1.8344 C 0 0 0 0 0 0 12.1183 1.6737 -1.3950 C 0 0 0 0 0 0 4.0714 8.5594 -0.4504 H 0 0 0 0 0 0 5.1643 9.0926 -1.7227 H 0 0 0 0 0 0 3.5441 8.5411 -2.1326 H 0 0 0 0 0 0 5.7974 6.8045 -0.9808 H 0 0 0 0 0 0 5.2745 6.7866 -2.6481 H 0 0 0 0 0 0 3.0014 6.0091 -1.9286 H 0 0 0 0 0 0 3.5240 6.0268 -0.2591 H 0 0 0 0 0 0 5.2731 4.3096 -0.7836 H 0 0 0 0 0 0 4.7452 4.2906 -2.4627 H 0 0 0 0 0 0 2.4711 3.8675 -0.9065 H 0 0 0 0 0 0 5.5040 2.1693 -1.7584 H 0 0 0 0 0 0 -1.2993 2.6052 0.8972 H 0 0 0 0 0 0 -3.0187 1.1244 1.8726 H 0 0 0 0 0 0 -2.7487 -1.3440 1.7705 H 0 0 0 0 0 0 -0.7572 -2.3329 0.6947 H 0 0 0 0 0 0 3.1352 -2.6919 -1.3187 H 0 0 0 0 0 0 4.6913 -2.4347 -1.8293 H 0 0 0 0 0 0 7.1822 1.2137 -1.1439 H 0 0 0 0 0 0 8.8831 -1.0321 -1.4585 H 0 0 0 0 0 0 8.7298 -0.2426 -3.0172 H 0 0 0 0 0 0 9.4241 1.9422 -1.9789 H 0 0 0 0 0 0 9.5771 1.1569 -0.4221 H 0 0 0 0 0 0 11.3601 -0.3410 -1.3564 H 0 0 0 0 0 0 11.2068 0.4439 -2.9088 H 0 0 0 0 0 0 11.9275 2.6289 -1.8855 H 0 0 0 0 0 0 12.0825 1.8368 -0.3173 H 0 0 0 0 0 0 13.1358 1.3728 -1.6477 H 0 0 0 0 0 0 3.9985 -2.1935 -1.1225 N 0 3 0 0 0 0 4.3507 -2.5188 -0.2347 H 0 0 0 0 0 0 1 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 6 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 22 1 0 0 0 9 10 2 0 0 0 9 56 1 0 0 0 10 20 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 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 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 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 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 44 56 1 0 0 0 45 56 1 0 0 0 56 57 1 0 0 0 M CHG 1 56 1 M END > ZINC04170593 > 22.4181 > 9.84632e-05 > 1 > ZINC04170593-1288 $$$$ ZINC04170593 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.0789 8.3684 -0.8521 C 0 0 0 0 0 0 4.3736 6.9206 -0.4423 C 0 0 0 0 0 0 3.7097 5.9001 -1.3778 C 0 0 0 0 0 0 4.0043 4.4512 -0.9658 C 0 0 0 0 0 0 3.4635 2.0277 -1.5233 C 0 0 0 0 0 0 4.7133 1.4423 -1.7894 C 0 0 0 0 0 0 4.9577 0.0842 -1.5005 C 0 0 0 0 0 0 3.9105 -0.7102 -0.9418 C 0 0 0 0 0 0 2.6233 -0.1310 -0.6745 C 0 0 0 0 0 0 2.4001 1.2578 -0.9636 C 0 0 0 0 0 0 1.0649 1.8964 -0.7022 C 0 0 0 0 0 0 0.8194 3.0348 -1.0915 O 0 0 0 0 0 0 0.0714 1.1042 0.0617 C 0 0 0 0 0 0 -1.1159 1.7323 0.5077 C 0 0 0 0 0 0 -2.0827 1.0059 1.2264 C 0 0 0 0 0 0 -1.8750 -0.3561 1.5020 C 0 0 0 0 0 0 -0.7006 -0.9912 1.0589 C 0 0 0 0 0 0 0.2812 -0.2686 0.3396 C 0 0 0 0 0 0 1.5027 -0.9723 -0.1215 C 0 0 0 0 0 0 1.6090 -2.1934 -0.0451 O 0 0 0 0 0 0 6.2859 -0.5112 -1.8914 C 0 0 0 0 0 0 6.3216 -1.6745 -2.2758 O 0 0 0 0 0 0 7.3797 0.2489 -1.7464 N 0 0 0 0 0 0 8.7201 -0.2209 -2.0869 C 0 0 0 0 0 0 9.7615 0.8804 -1.8413 C 0 0 0 0 0 0 11.1849 0.4229 -2.1892 C 0 0 0 0 0 0 12.2311 1.5173 -1.9467 C 0 0 0 0 0 0 3.0092 8.5812 -0.8345 H 0 0 0 0 0 0 4.5609 9.0718 -0.1712 H 0 0 0 0 0 0 4.4460 8.5852 -1.8562 H 0 0 0 0 0 0 4.0301 6.7689 0.5823 H 0 0 0 0 0 0 5.4546 6.7718 -0.4301 H 0 0 0 0 0 0 4.0554 6.0807 -2.3975 H 0 0 0 0 0 0 2.6320 6.0769 -1.3819 H 0 0 0 0 0 0 3.6500 4.2845 0.0538 H 0 0 0 0 0 0 5.0830 4.2834 -0.9618 H 0 0 0 0 0 0 5.4904 2.0399 -2.2481 H 0 0 0 0 0 0 -1.3051 2.7785 0.3029 H 0 0 0 0 0 0 -2.9896 1.4911 1.5637 H 0 0 0 0 0 0 -2.6228 -0.9145 2.0503 H 0 0 0 0 0 0 -0.5702 -2.0434 1.2787 H 0 0 0 0 0 0 3.3517 -2.7370 -0.6280 H 0 0 0 0 0 0 4.8291 -2.5709 -1.3441 H 0 0 0 0 0 0 7.3309 1.1845 -1.3758 H 0 0 0 0 0 0 8.9637 -1.1037 -1.4915 H 0 0 0 0 0 0 8.7466 -0.5316 -3.1339 H 0 0 0 0 0 0 9.5190 1.7618 -2.4371 H 0 0 0 0 0 0 9.7365 1.1904 -0.7953 H 0 0 0 0 0 0 11.4477 -0.4565 -1.5988 H 0 0 0 0 0 0 11.2308 0.1132 -3.2347 H 0 0 0 0 0 0 12.0344 2.4013 -2.5543 H 0 0 0 0 0 0 12.2532 1.8256 -0.9008 H 0 0 0 0 0 0 13.2302 1.1616 -2.2028 H 0 0 0 0 0 0 3.3449 3.4956 -1.8834 N 0 3 0 0 0 0 3.6770 3.6796 -2.8219 H 0 0 0 0 0 0 2.3592 3.7591 -1.8771 H 0 0 0 0 0 0 4.2033 -2.1787 -0.6406 N 0 3 0 0 0 0 4.6553 -2.3131 0.2538 H 0 0 0 0 0 0 1 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 35 1 0 0 0 4 36 1 0 0 0 4 54 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 5 54 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 21 1 0 0 0 8 9 2 0 0 0 8 57 1 0 0 0 9 19 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 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 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 25 1 0 0 0 24 45 1 0 0 0 24 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 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 42 57 1 0 0 0 43 57 1 0 0 0 54 55 1 0 0 0 54 56 1 0 0 0 57 58 1 0 0 0 M CHG 2 54 1 57 1 M END > ZINC04170593 > 70.3867 > 7.913e-05 > 1 > ZINC04170593-1289 $$$$ ZINC04176410 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 7.7444 13.2793 -0.0007 C 0 0 0 0 0 0 7.3551 11.7973 -0.0050 C 0 0 0 0 0 0 5.9127 11.6167 0.0070 N 0 0 0 0 0 0 5.2454 10.4246 0.0067 C 0 0 0 0 0 0 5.9400 9.3013 -0.0055 N 0 0 0 0 0 0 5.2426 8.1611 -0.0052 C 0 0 0 0 0 0 5.6731 6.8956 -0.0158 N 0 0 0 0 0 0 4.5542 6.0780 -0.0101 N 0 0 0 0 0 0 3.4620 6.8477 0.0038 C 0 0 0 0 0 0 3.8480 8.1603 0.0073 N 0 0 0 0 0 0 3.2138 9.3621 0.0193 C 0 0 0 0 0 0 3.8792 10.4777 0.0193 N 0 0 0 0 0 0 1.8629 9.4387 0.0319 N 0 0 0 0 0 0 1.0567 10.6495 0.0456 C 0 0 0 0 0 0 -0.4403 10.3270 0.0573 C 0 0 0 0 0 0 1.7953 6.2654 0.0156 S 0 0 0 0 0 0 2.1301 4.4711 0.0033 C 0 0 0 0 0 0 0.8617 3.6087 0.0100 C 0 0 0 0 0 0 -0.2493 4.1422 0.0226 O 0 0 0 0 0 0 1.0460 2.1272 0.0008 C 0 0 0 0 0 0 -0.0950 1.2927 0.0066 C 0 0 0 0 0 0 0.0381 -0.1093 -0.0017 C 0 0 0 0 0 0 1.3166 -0.7032 -0.0161 C 0 0 0 0 0 0 2.4597 0.1234 -0.0220 C 0 0 0 0 0 0 2.3282 1.5258 -0.0136 C 0 0 0 0 0 0 1.4542 -2.2196 -0.0250 C 0 0 0 0 0 0 2.1439 -2.7142 -1.3051 C 0 0 0 0 0 0 2.1668 -2.7271 1.2374 C 0 0 0 0 0 0 8.8293 13.3901 -0.0099 H 0 0 0 0 0 0 7.3549 13.7968 -0.8780 H 0 0 0 0 0 0 7.3709 13.7875 0.8889 H 0 0 0 0 0 0 7.7816 11.2930 0.8636 H 0 0 0 0 0 0 7.7658 11.3023 -0.8866 H 0 0 0 0 0 0 5.3237 12.4345 0.0166 H 0 0 0 0 0 0 1.3573 8.5588 0.0317 H 0 0 0 0 0 0 1.3191 11.2435 0.9226 H 0 0 0 0 0 0 1.3034 11.2529 -0.8296 H 0 0 0 0 0 0 -1.0307 11.2438 0.0675 H 0 0 0 0 0 0 -0.7333 9.7584 -0.8261 H 0 0 0 0 0 0 -0.7174 9.7489 0.9397 H 0 0 0 0 0 0 2.7301 4.2184 0.8773 H 0 0 0 0 0 0 2.7145 4.2276 -0.8839 H 0 0 0 0 0 0 -1.0853 1.7275 0.0176 H 0 0 0 0 0 0 -0.8503 -0.7243 0.0030 H 0 0 0 0 0 0 3.4461 -0.3173 -0.0330 H 0 0 0 0 0 0 3.2312 2.1179 -0.0186 H 0 0 0 0 0 0 0.4490 -2.6439 -0.0181 H 0 0 0 0 0 0 3.1653 -2.3415 -1.3843 H 0 0 0 0 0 0 2.1867 -3.8032 -1.3328 H 0 0 0 0 0 0 1.6011 -2.3840 -2.1915 H 0 0 0 0 0 0 3.1895 -2.3552 1.3019 H 0 0 0 0 0 0 1.6401 -2.4060 2.1367 H 0 0 0 0 0 0 2.2100 -3.8164 1.2532 H 0 0 0 0 0 0 1 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 4 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 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 35 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 15 40 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 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 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC04176410 > -75.4305 > 9.73904e-05 > 1 > ZINC04176410-1290 $$$$ ZINC04179411 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 2.8607 0.4684 2.6260 C 0 0 0 0 0 0 2.2983 0.1244 1.2627 C 0 0 0 0 0 0 1.7937 1.1271 0.4187 C 0 0 0 0 0 0 1.2816 0.7484 -0.8329 C 0 0 0 0 0 0 1.2525 -0.5285 -1.2562 N 0 0 0 0 0 0 1.7368 -1.5051 -0.4601 C 0 0 0 0 0 0 2.2642 -1.2089 0.8151 C 0 0 0 0 0 0 1.7451 -2.8772 -0.8021 N 0 0 0 0 0 0 1.5055 -3.4815 -1.9821 C 0 0 0 0 0 0 1.2259 -2.9121 -3.0355 O 0 0 0 0 0 0 1.6026 -5.0123 -1.9819 C 0 0 0 0 0 0 3.0037 -5.4815 -1.6774 C 0 0 0 0 0 0 3.3647 -5.4823 -0.4392 N 0 0 0 0 0 0 4.6149 -5.8552 -0.0800 N 0 0 0 0 0 0 5.1144 -5.6929 1.1540 C 0 0 0 0 0 0 4.4819 -5.1896 2.0833 O 0 0 0 0 0 0 6.5369 -6.1512 1.3133 C 0 0 0 0 0 0 7.5187 -5.6607 0.4232 C 0 0 0 0 0 0 8.8653 -6.0467 0.5492 C 0 0 0 0 0 0 9.2551 -6.9362 1.5768 C 0 0 0 0 0 0 8.2751 -7.4220 2.4638 C 0 0 0 0 0 0 6.9130 -7.0406 2.3523 C 0 0 0 0 0 0 5.9298 -7.5239 3.1925 O 0 0 0 0 0 0 6.3177 -8.2643 4.3404 C 0 0 0 0 0 0 10.5471 -7.3717 1.7766 O 0 0 0 0 0 0 11.5643 -6.8730 0.9201 C 0 0 0 0 0 0 3.8903 -5.8900 -2.8333 C 0 0 0 0 0 0 3.6528 -0.2268 2.9059 H 0 0 0 0 0 0 3.2790 1.4752 2.6319 H 0 0 0 0 0 0 2.0756 0.4169 3.3805 H 0 0 0 0 0 0 1.7926 2.1662 0.7132 H 0 0 0 0 0 0 0.8832 1.4890 -1.5106 H 0 0 0 0 0 0 2.6477 -1.9960 1.4500 H 0 0 0 0 0 0 2.0313 -3.4979 -0.0605 H 0 0 0 0 0 0 0.9041 -5.3985 -1.2384 H 0 0 0 0 0 0 1.2680 -5.4029 -2.9435 H 0 0 0 0 0 0 5.1909 -6.2655 -0.7973 H 0 0 0 0 0 0 7.2445 -4.9629 -0.3550 H 0 0 0 0 0 0 9.5804 -5.6415 -0.1503 H 0 0 0 0 0 0 8.6043 -8.1039 3.2321 H 0 0 0 0 0 0 6.7692 -9.2181 4.0651 H 0 0 0 0 0 0 7.0116 -7.7002 4.9652 H 0 0 0 0 0 0 5.4349 -8.4802 4.9420 H 0 0 0 0 0 0 11.3849 -7.1550 -0.1182 H 0 0 0 0 0 0 11.6493 -5.7878 0.9916 H 0 0 0 0 0 0 12.5234 -7.2982 1.2156 H 0 0 0 0 0 0 3.9978 -5.0605 -3.5332 H 0 0 0 0 0 0 4.8928 -6.1998 -2.5444 H 0 0 0 0 0 0 3.4400 -6.7196 -3.3789 H 0 0 0 0 0 0 1 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 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 2 0 0 0 12 27 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 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 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 26 44 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 27 49 1 0 0 0 M END > ZINC04179411 > -6.39196 > 7.83075e-05 > 1 > ZINC04179411-1291 $$$$ ZINC04200103 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.1505 -8.0590 -2.1075 C 0 0 0 0 0 0 -2.5846 -6.8840 -1.3084 C 0 0 0 0 0 0 -1.4888 -6.3396 -2.0301 O 0 0 0 0 0 0 -0.8206 -5.2598 -1.4960 C 0 0 0 0 0 0 -1.1495 -4.6480 -0.2633 C 0 0 0 0 0 0 -0.4076 -3.5462 0.1995 C 0 0 0 0 0 0 0.6555 -3.0278 -0.5656 C 0 0 0 0 0 0 1.0163 -3.6434 -1.7862 C 0 0 0 0 0 0 0.2618 -4.7533 -2.2414 C 0 0 0 0 0 0 2.0938 -3.1130 -2.4687 O 0 0 0 0 0 0 2.4366 -3.6735 -3.7282 C 0 0 0 0 0 0 3.6149 -2.8828 -4.2987 C 0 0 0 0 0 0 1.4398 -1.9054 -0.0393 C 0 0 0 0 0 0 1.5112 -0.6469 -0.5337 C 0 0 0 0 0 0 2.4139 0.4396 -0.0815 C 0 0 0 0 0 0 3.4025 0.5518 0.9350 C 0 0 0 0 0 0 4.0975 1.8001 1.0395 C 0 0 0 0 0 0 3.7820 2.8696 0.1438 C 0 0 0 0 0 0 2.1577 1.5250 -0.9193 C 0 0 0 0 0 0 1.1106 1.1786 -1.8682 C 0 0 0 0 0 0 0.7210 -0.0879 -1.6388 C 0 0 0 0 0 0 -0.4034 -0.7714 -2.4029 C 0 0 0 0 0 0 0.5739 2.0606 -2.8511 C 0 0 0 0 0 0 0.2007 2.8443 -3.6136 N 0 0 0 0 0 0 4.3833 4.0769 0.1679 N 0 0 0 0 0 0 5.1316 1.9997 2.0511 C 0 0 0 0 0 0 5.9502 2.1683 2.8466 N 0 0 0 0 0 0 3.6986 -0.6227 1.8691 C 0 0 0 0 0 0 -2.3953 -8.8317 -2.2537 H 0 0 0 0 0 0 -3.9973 -8.5117 -1.5914 H 0 0 0 0 0 0 -3.4918 -7.7346 -3.0907 H 0 0 0 0 0 0 -2.2597 -7.2315 -0.3264 H 0 0 0 0 0 0 -3.3605 -6.1300 -1.1665 H 0 0 0 0 0 0 -1.9639 -5.0080 0.3469 H 0 0 0 0 0 0 -0.6676 -3.0949 1.1457 H 0 0 0 0 0 0 0.4943 -5.2503 -3.1705 H 0 0 0 0 0 0 2.7168 -4.7221 -3.6158 H 0 0 0 0 0 0 1.5912 -3.6158 -4.4159 H 0 0 0 0 0 0 3.9142 -3.2793 -5.2693 H 0 0 0 0 0 0 3.3534 -1.8333 -4.4324 H 0 0 0 0 0 0 4.4785 -2.9359 -3.6357 H 0 0 0 0 0 0 2.0752 -2.2136 0.7690 H 0 0 0 0 0 0 -1.0255 -0.0538 -2.9387 H 0 0 0 0 0 0 -0.0007 -1.4679 -3.1384 H 0 0 0 0 0 0 -1.0624 -1.3183 -1.7287 H 0 0 0 0 0 0 5.1126 4.2991 0.8370 H 0 0 0 0 0 0 4.1564 4.8270 -0.4704 H 0 0 0 0 0 0 4.0805 -1.4694 1.2975 H 0 0 0 0 0 0 4.4346 -0.4189 2.6453 H 0 0 0 0 0 0 2.7896 -0.9264 2.3892 H 0 0 0 0 0 0 2.8260 2.6915 -0.7966 N 0 3 0 0 0 0 2.5831 3.4436 -1.4476 H 0 0 0 0 0 0 1 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 13 1 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 1 0 0 0 11 37 1 0 0 0 11 38 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 21 1 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 28 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 18 25 1 0 0 0 18 51 2 0 0 0 19 20 1 0 0 0 19 51 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 3 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 3 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 51 52 1 0 0 0 M CHG 1 51 1 M END > ZINC04200103 > 88.7191 > 8.29715e-05 > 1 > ZINC04200103-1292 $$$$ ZINC04240838 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 6.2098 -11.4305 -2.3126 C 0 0 0 0 0 0 5.0589 -10.4675 -2.0036 C 0 0 0 0 0 0 4.7653 -10.3715 -0.4962 C 0 0 0 0 0 0 3.6999 -9.4298 -0.1884 N 0 0 0 0 0 0 3.9204 -8.0703 0.0533 C 0 0 0 0 0 0 2.9003 -7.2092 0.3950 C 0 0 0 0 0 0 1.5245 -7.7337 0.4975 C 0 0 0 0 0 0 0.5443 -7.0685 0.8473 O 0 0 0 0 0 0 1.3508 -9.0947 0.1825 N 0 0 0 0 0 0 2.3914 -9.9673 -0.1681 C 0 0 0 0 0 0 2.1754 -11.1512 -0.4397 O 0 0 0 0 0 0 -0.0053 -9.6097 0.2585 C 0 0 0 0 0 0 3.1784 -5.7458 0.6263 C 0 0 0 0 0 0 4.2889 -5.3186 0.9669 O 0 0 0 0 0 0 2.0594 -4.7177 0.4106 C 0 0 0 0 0 0 2.6768 -3.0301 0.1163 S 0 0 0 0 0 0 1.2310 -2.0342 -0.0853 C 0 0 0 0 0 0 1.2878 -0.6353 -0.2222 C 0 0 0 0 0 0 2.4924 0.1040 -0.2078 C 0 0 0 0 0 0 2.4529 1.5042 -0.3518 C 0 0 0 0 0 0 1.2171 2.1590 -0.5089 C 0 0 0 0 0 0 0.0240 1.4107 -0.5213 C 0 0 0 0 0 0 0.0426 0.0106 -0.3785 C 0 0 0 0 0 0 -1.1063 -0.6860 -0.3925 N 0 0 0 0 0 0 -1.0298 -2.0024 -0.2530 C 0 0 0 0 0 0 0.0760 -2.7176 -0.1037 N 0 0 0 0 0 0 -2.3366 -2.7629 -0.2761 C 0 0 0 0 0 0 5.2343 -7.6403 -0.1204 N 0 0 0 0 0 0 6.3943 -11.4837 -3.3859 H 0 0 0 0 0 0 7.1347 -11.1106 -1.8319 H 0 0 0 0 0 0 5.9820 -12.4390 -1.9657 H 0 0 0 0 0 0 4.1638 -10.8004 -2.5313 H 0 0 0 0 0 0 5.2985 -9.4798 -2.3995 H 0 0 0 0 0 0 5.6413 -10.0593 0.0707 H 0 0 0 0 0 0 4.5062 -11.3422 -0.0686 H 0 0 0 0 0 0 -0.6393 -8.9619 -0.3498 H 0 0 0 0 0 0 -0.0714 -10.6280 -0.1235 H 0 0 0 0 0 0 -0.2995 -9.5795 1.3088 H 0 0 0 0 0 0 1.4114 -4.7009 1.2869 H 0 0 0 0 0 0 1.4489 -5.0112 -0.4432 H 0 0 0 0 0 0 3.4450 -0.3918 -0.0867 H 0 0 0 0 0 0 3.3717 2.0761 -0.3412 H 0 0 0 0 0 0 1.1838 3.2333 -0.6194 H 0 0 0 0 0 0 -0.9285 1.9027 -0.6407 H 0 0 0 0 0 0 -2.7036 -2.8422 -1.2989 H 0 0 0 0 0 0 -2.2154 -3.7694 0.1254 H 0 0 0 0 0 0 -3.0886 -2.2474 0.3214 H 0 0 0 0 0 0 5.4937 -6.7080 0.1994 H 0 0 0 0 0 0 5.9989 -8.2809 -0.2721 H 0 0 0 0 0 0 1 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 10 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 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 36 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 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 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 25 26 1 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 28 48 1 0 0 0 28 49 1 0 0 0 M END > ZINC04240838 > -61.3015 > 0.000169765 > 1 > ZINC04240838-1293 $$$$ ZINC04248356 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -3.5101 2.7406 -0.9166 C 0 0 0 0 0 0 -2.4854 1.6229 -0.7166 C 0 0 0 0 0 0 -1.2131 2.2189 -0.5169 O 0 0 0 0 0 0 -0.1215 1.3995 -0.3139 C 0 0 0 0 0 0 -0.1904 -0.0139 -0.2839 C 0 0 0 0 0 0 0.9698 -0.7890 -0.0699 C 0 0 0 0 0 0 2.2105 -0.1407 0.1270 C 0 0 0 0 0 0 2.3001 1.2714 0.1053 C 0 0 0 0 0 0 1.1282 2.0280 -0.1193 C 0 0 0 0 0 0 1.2025 3.3960 -0.1605 O 0 0 0 0 0 0 1.1012 3.9986 1.1177 C 0 0 0 0 0 0 1.1796 5.5163 0.9461 C 0 0 0 0 0 0 3.4763 1.9682 0.2942 O 0 0 0 0 0 0 4.6572 1.2438 0.6062 C 0 0 0 0 0 0 5.7901 2.2477 0.8236 C 0 0 0 0 0 0 0.8670 -2.2724 -0.0473 C 0 0 0 0 0 0 -0.2085 -2.8732 -0.0652 O 0 0 0 0 0 0 2.0927 -2.8557 0.0145 O 0 0 0 0 0 0 2.2957 -4.2219 -0.0007 C 0 0 0 0 0 0 1.4343 -5.1565 -0.7247 C 0 0 0 0 0 0 1.7142 -6.4699 -0.6902 C 0 0 0 0 0 0 2.8196 -6.9302 0.0315 N 0 0 0 0 0 0 3.0044 -7.9221 0.0455 H 0 0 0 0 0 0 3.6742 -6.1404 0.7175 C 0 0 0 0 0 0 4.6104 -6.6611 1.3198 O 0 0 0 0 0 0 3.3737 -4.6982 0.6754 C 0 0 0 0 0 0 4.2216 -3.7575 1.3567 N 0 3 0 0 0 0 3.7687 -3.1688 2.3347 O 0 0 0 0 0 0 5.3354 -3.5334 0.8939 O 0 5 0 0 0 0 0.9103 -7.5399 -1.4002 C 0 0 0 0 0 0 -3.5475 3.3945 -0.0452 H 0 0 0 0 0 0 -3.2541 3.3520 -1.7822 H 0 0 0 0 0 0 -4.5084 2.3332 -1.0753 H 0 0 0 0 0 0 -2.4703 0.9771 -1.5960 H 0 0 0 0 0 0 -2.7646 1.0202 0.1490 H 0 0 0 0 0 0 -1.1305 -0.5252 -0.4269 H 0 0 0 0 0 0 3.0941 -0.7350 0.3025 H 0 0 0 0 0 0 0.1565 3.7241 1.5900 H 0 0 0 0 0 0 1.9077 3.6545 1.7673 H 0 0 0 0 0 0 2.1243 5.8055 0.4854 H 0 0 0 0 0 0 0.3713 5.8764 0.3095 H 0 0 0 0 0 0 1.1038 6.0230 1.9078 H 0 0 0 0 0 0 4.5154 0.6502 1.5109 H 0 0 0 0 0 0 4.9176 0.5688 -0.2105 H 0 0 0 0 0 0 5.9568 2.8464 -0.0720 H 0 0 0 0 0 0 5.5553 2.9280 1.6424 H 0 0 0 0 0 0 6.7224 1.7378 1.0664 H 0 0 0 0 0 0 0.5883 -4.8164 -1.3057 H 0 0 0 0 0 0 0.8970 -7.3522 -2.4746 H 0 0 0 0 0 0 1.3175 -8.5387 -1.2378 H 0 0 0 0 0 0 -0.1208 -7.5348 -1.0441 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 16 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 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 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 26 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 30 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 27 28 2 0 0 0 27 29 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC04248356 > 39.3578 > 5.87103e-05 > 1 > ZINC04248356-1294 $$$$ ZINC04248356 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -3.4704 2.7049 0.0169 C 0 0 0 0 0 0 -2.4106 1.6025 0.0394 C 0 0 0 0 0 0 -1.1350 2.2120 -0.0858 O 0 0 0 0 0 0 -0.0131 1.4084 -0.0872 C 0 0 0 0 0 0 -0.0522 -0.0013 0.0303 C 0 0 0 0 0 0 1.1362 -0.7640 0.0199 C 0 0 0 0 0 0 2.3804 -0.1015 -0.1009 C 0 0 0 0 0 0 2.4414 1.3081 -0.2165 C 0 0 0 0 0 0 1.2394 2.0489 -0.2105 C 0 0 0 0 0 0 1.2920 3.4125 -0.3390 O 0 0 0 0 0 0 1.3274 4.0883 0.9058 C 0 0 0 0 0 0 1.3983 5.5925 0.6394 C 0 0 0 0 0 0 3.6174 2.0211 -0.3316 O 0 0 0 0 0 0 4.8502 1.3195 -0.2925 C 0 0 0 0 0 0 5.9837 2.3399 -0.4060 C 0 0 0 0 0 0 1.0429 -2.2466 0.1418 C 0 0 0 0 0 0 -0.0158 -2.8431 0.3507 O 0 0 0 0 0 0 2.2389 -2.8672 -0.0026 O 0 0 0 0 0 0 2.3175 -4.2373 0.0911 C 0 0 0 0 0 0 2.4168 -4.9692 -1.1108 C 0 0 0 0 0 0 2.5127 -6.3664 -1.0447 C 0 0 0 0 0 0 2.5319 -7.0354 0.1192 N 0 0 0 0 0 0 2.2407 -6.6347 3.1809 H 0 0 0 0 0 0 2.4635 -6.3502 1.2784 C 0 0 0 0 0 0 2.5010 -7.1184 2.4069 O 0 0 0 0 0 0 2.3736 -4.9330 1.3319 C 0 0 0 0 0 0 2.3479 -4.2103 2.6223 N 0 3 0 0 0 0 2.8275 -3.0829 2.6760 O 0 0 0 0 0 0 1.8681 -4.7844 3.5961 O 0 5 0 0 0 0 2.6080 -7.2053 -2.3005 C 0 0 0 0 0 0 -3.3202 3.4059 0.8382 H 0 0 0 0 0 0 -3.4258 3.2681 -0.9155 H 0 0 0 0 0 0 -4.4726 2.2867 0.1100 H 0 0 0 0 0 0 -2.5847 0.9092 -0.7849 H 0 0 0 0 0 0 -2.4785 1.0479 0.9766 H 0 0 0 0 0 0 -0.9942 -0.5201 0.1271 H 0 0 0 0 0 0 3.2895 -0.6817 -0.0989 H 0 0 0 0 0 0 0.4369 3.8543 1.4915 H 0 0 0 0 0 0 2.1965 3.7696 1.4838 H 0 0 0 0 0 0 2.2906 5.8427 0.0654 H 0 0 0 0 0 0 0.5295 5.9267 0.0721 H 0 0 0 0 0 0 1.4286 6.1540 1.5728 H 0 0 0 0 0 0 4.9462 0.7677 0.6440 H 0 0 0 0 0 0 4.9113 0.6100 -1.1191 H 0 0 0 0 0 0 5.9117 2.8988 -1.3392 H 0 0 0 0 0 0 5.9463 3.0556 0.4155 H 0 0 0 0 0 0 6.9567 1.8495 -0.3813 H 0 0 0 0 0 0 2.4057 -4.4640 -2.0661 H 0 0 0 0 0 0 3.6482 -7.2963 -2.6128 H 0 0 0 0 0 0 2.2140 -8.2077 -2.1285 H 0 0 0 0 0 0 2.0392 -6.7544 -3.1135 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 16 1 0 0 0 7 8 2 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 1 0 0 0 10 11 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 12 42 1 0 0 0 13 14 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 26 2 0 0 0 19 20 1 0 0 0 20 48 1 0 0 0 20 21 2 0 0 0 21 30 1 0 0 0 21 22 1 0 0 0 22 24 2 0 0 0 23 25 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 26 27 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC04248356 > 0.95171 > 7.26006e-05 > 1 > ZINC04248356-1295 $$$$ ZINC04250024 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.8342 1.9032 0.0513 C 0 0 0 0 0 0 -3.8309 3.3118 0.0574 C 0 0 0 0 0 0 -2.6117 4.0178 0.0475 C 0 0 0 0 0 0 -1.3860 3.3216 0.0313 C 0 0 0 0 0 0 -1.3942 1.9030 0.0252 C 0 0 0 0 0 0 -2.6155 1.1971 0.0352 C 0 0 0 0 0 0 -0.0735 1.1869 0.0080 C 0 0 0 0 0 0 0.0119 -0.0395 0.0017 O 0 0 0 0 0 0 1.0082 1.9787 -0.0000 N 0 0 0 0 0 0 1.9047 1.5237 -0.0116 H 0 0 0 0 0 0 0.9259 3.3717 0.0069 C 0 0 0 0 0 0 -0.1828 4.0489 0.0217 N 0 0 0 0 0 0 2.3016 4.0106 -0.0050 C 0 0 0 0 0 0 2.2677 5.5520 0.0060 C 0 0 0 0 0 0 3.6584 6.1780 -0.0061 C 0 0 0 0 0 0 4.6855 5.4988 -0.0220 O 0 0 0 0 0 0 3.6159 7.5065 0.0024 O 0 0 0 0 0 0 4.8368 8.2327 -0.0073 C 0 0 0 0 0 0 4.5647 9.7431 0.0041 C 0 0 0 0 0 0 3.4108 10.1764 0.0184 O 0 0 0 0 0 0 5.7796 10.7038 -0.0028 C 0 0 0 0 0 0 6.6676 10.4721 1.2520 C 0 0 0 0 0 0 7.8743 11.4360 1.2402 C 0 0 0 0 0 0 7.3739 12.8949 1.2541 C 0 0 0 0 0 0 6.5094 13.1471 0.0022 C 0 0 0 0 0 0 5.3023 12.1863 0.0090 C 0 0 0 0 0 0 7.3499 12.9072 -1.2683 C 0 0 0 0 0 0 7.8503 11.4484 -1.2782 C 0 0 0 0 0 0 8.7188 11.1913 -0.0284 C 0 0 0 0 0 0 6.6435 10.4845 -1.2764 C 0 0 0 0 0 0 -4.7705 1.3640 0.0589 H 0 0 0 0 0 0 -4.7654 3.8534 0.0697 H 0 0 0 0 0 0 -2.6192 5.0984 0.0523 H 0 0 0 0 0 0 -2.6155 0.1160 0.0304 H 0 0 0 0 0 0 2.8605 3.6543 0.8619 H 0 0 0 0 0 0 2.8395 3.6663 -0.8898 H 0 0 0 0 0 0 1.7181 5.9215 -0.8603 H 0 0 0 0 0 0 1.7387 5.9096 0.8899 H 0 0 0 0 0 0 5.4291 7.9611 0.8666 H 0 0 0 0 0 0 5.4092 7.9709 -0.8972 H 0 0 0 0 0 0 6.0836 10.6206 2.1621 H 0 0 0 0 0 0 7.0373 9.4471 1.2895 H 0 0 0 0 0 0 8.4888 11.2580 2.1237 H 0 0 0 0 0 0 8.2184 13.5852 1.2759 H 0 0 0 0 0 0 6.7960 13.0896 2.1588 H 0 0 0 0 0 0 6.1516 14.1775 0.0107 H 0 0 0 0 0 0 4.6670 12.3891 -0.8551 H 0 0 0 0 0 0 4.6837 12.3806 0.8871 H 0 0 0 0 0 0 6.7549 13.1107 -2.1599 H 0 0 0 0 0 0 8.1938 13.5978 -1.2994 H 0 0 0 0 0 0 8.4479 11.2791 -2.1749 H 0 0 0 0 0 0 9.5903 11.8476 -0.0335 H 0 0 0 0 0 0 9.1052 10.1713 -0.0371 H 0 0 0 0 0 0 7.0125 9.4600 -1.3310 H 0 0 0 0 0 0 6.0423 10.6418 -2.1738 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 12 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 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 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 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 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 26 1 0 0 0 21 30 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 29 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 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 29 1 0 0 0 28 30 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04250024 > 1.85536 > 0.000134362 > 1 > ZINC04250024-1296 $$$$ ZINC04250024 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.8140 2.3082 0.0661 C 0 0 0 0 0 0 -3.6578 3.7090 0.0677 C 0 0 0 0 0 0 -2.3696 4.2788 0.0427 C 0 0 0 0 0 0 -1.2392 3.4371 0.0160 C 0 0 0 0 0 0 -1.3869 2.0310 0.0142 C 0 0 0 0 0 0 -2.6819 1.4688 0.0394 C 0 0 0 0 0 0 -0.1370 1.1693 -0.0150 C 0 0 0 0 0 0 -0.2603 -0.0551 -0.0167 O 0 0 0 0 0 0 1.1109 1.8069 -0.0390 N 0 0 0 0 0 0 0.0947 4.9260 -0.0068 H 0 0 0 0 0 0 1.1356 3.1052 -0.0350 C 0 0 0 0 0 0 0.0119 3.9219 -0.0086 N 0 0 0 0 0 0 2.4767 3.8227 -0.0607 C 0 0 0 0 0 0 2.4048 5.3647 -0.0516 C 0 0 0 0 0 0 3.7774 6.0325 -0.0778 C 0 0 0 0 0 0 4.8283 5.3930 -0.1031 O 0 0 0 0 0 0 3.6852 7.3581 -0.0700 O 0 0 0 0 0 0 4.8776 8.1300 -0.0919 C 0 0 0 0 0 0 4.5437 9.6278 -0.0785 C 0 0 0 0 0 0 3.3722 10.0118 -0.0502 O 0 0 0 0 0 0 5.7171 10.6383 -0.1014 C 0 0 0 0 0 0 6.6319 10.4427 1.1401 C 0 0 0 0 0 0 7.7971 11.4561 1.1123 C 0 0 0 0 0 0 7.2368 12.8928 1.1353 C 0 0 0 0 0 0 6.3446 13.1097 -0.1038 C 0 0 0 0 0 0 5.1787 12.0995 -0.0809 C 0 0 0 0 0 0 7.1760 12.9058 -1.3865 C 0 0 0 0 0 0 7.7364 11.4690 -1.4054 C 0 0 0 0 0 0 8.6328 11.2475 -0.1686 C 0 0 0 0 0 0 6.5710 10.4558 -1.3876 C 0 0 0 0 0 0 -4.8040 1.8751 0.0854 H 0 0 0 0 0 0 -4.5294 4.3471 0.0882 H 0 0 0 0 0 0 -2.2654 5.3539 0.0442 H 0 0 0 0 0 0 -2.8104 0.3957 0.0384 H 0 0 0 0 0 0 3.0598 3.4803 0.7961 H 0 0 0 0 0 0 3.0220 3.4888 -0.9452 H 0 0 0 0 0 0 1.8474 5.7210 -0.9180 H 0 0 0 0 0 0 1.8853 5.7124 0.8415 H 0 0 0 0 0 0 5.4883 7.8828 0.7764 H 0 0 0 0 0 0 5.4512 7.8902 -0.9872 H 0 0 0 0 0 0 6.0557 10.5659 2.0590 H 0 0 0 0 0 0 7.0447 9.4340 1.1708 H 0 0 0 0 0 0 8.4313 11.3030 1.9866 H 0 0 0 0 0 0 8.0522 13.6175 1.1457 H 0 0 0 0 0 0 6.6646 13.0628 2.0485 H 0 0 0 0 0 0 5.9446 14.1244 -0.0889 H 0 0 0 0 0 0 4.5234 12.2765 -0.9358 H 0 0 0 0 0 0 4.5653 12.2675 0.8062 H 0 0 0 0 0 0 6.5606 13.0851 -2.2693 H 0 0 0 0 0 0 7.9902 13.6308 -1.4287 H 0 0 0 0 0 0 8.3277 11.3252 -2.3108 H 0 0 0 0 0 0 9.4762 11.9393 -0.1853 H 0 0 0 0 0 0 9.0610 10.2443 -0.1841 H 0 0 0 0 0 0 6.9815 9.4475 -1.4485 H 0 0 0 0 0 0 5.9512 10.5883 -2.2762 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 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 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 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 2 0 0 0 15 17 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 26 1 0 0 0 21 30 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 29 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 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 29 1 0 0 0 28 30 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04250024 > 11.1369 > 0.000115025 > 1 > ZINC04250024-1297 $$$$ ZINC04250024 3D Structure written by MMmdl. 55 59 0 0 1 0 999 V2000 -3.7351 1.8568 -0.0932 C 0 0 0 0 0 0 -3.5662 2.4803 -1.3431 C 0 0 0 0 0 0 -2.3138 3.0194 -1.6931 C 0 0 0 0 0 0 -1.2182 2.9474 -0.8127 C 0 0 0 0 0 0 -1.3988 2.3206 0.4440 C 0 0 0 0 0 0 -2.6532 1.7746 0.8044 C 0 0 0 0 0 0 -0.2676 2.2852 1.2818 C 0 0 0 0 0 0 -0.3251 1.7172 2.5194 O 0 0 0 0 0 0 0.9035 2.8110 0.9035 N 0 0 0 0 0 0 -1.1914 1.4186 2.7270 H 0 0 0 0 0 0 0.9639 3.3574 -0.3029 C 0 0 0 0 0 0 -0.0342 3.4683 -1.1688 N 0 0 0 0 0 0 2.2706 4.0066 -0.6878 C 0 0 0 0 0 0 2.2960 5.4742 -0.2442 C 0 0 0 0 0 0 3.5947 6.1799 -0.6068 C 0 0 0 0 0 0 4.5141 5.6141 -1.1997 O 0 0 0 0 0 0 3.6064 7.4504 -0.2114 O 0 0 0 0 0 0 4.7563 8.2399 -0.4785 C 0 0 0 0 0 0 4.5557 9.6737 0.0300 C 0 0 0 0 0 0 3.4614 10.0453 0.4590 O 0 0 0 0 0 0 5.7670 10.6377 -0.0125 C 0 0 0 0 0 0 6.8792 10.1545 0.9597 C 0 0 0 0 0 0 8.0839 11.1202 0.9182 C 0 0 0 0 0 0 7.6333 12.5311 1.3488 C 0 0 0 0 0 0 6.5441 13.0341 0.3797 C 0 0 0 0 0 0 5.3387 12.0718 0.4180 C 0 0 0 0 0 0 7.1097 13.0940 -1.0537 C 0 0 0 0 0 0 7.5619 11.6826 -1.4806 C 0 0 0 0 0 0 8.6539 11.1748 -0.5151 C 0 0 0 0 0 0 6.3558 10.7187 -1.4492 C 0 0 0 0 0 0 -4.6981 1.4414 0.1750 H 0 0 0 0 0 0 -4.3950 2.5452 -2.0336 H 0 0 0 0 0 0 -2.1726 3.4991 -2.6490 H 0 0 0 0 0 0 -2.8051 1.2909 1.7563 H 0 0 0 0 0 0 3.0940 3.4548 -0.2316 H 0 0 0 0 0 0 2.4060 3.9301 -1.7677 H 0 0 0 0 0 0 1.4656 6.0102 -0.7035 H 0 0 0 0 0 0 2.1548 5.5326 0.8350 H 0 0 0 0 0 0 5.6266 7.7936 0.0020 H 0 0 0 0 0 0 4.9410 8.2636 -1.5529 H 0 0 0 0 0 0 6.4902 10.0908 1.9777 H 0 0 0 0 0 0 7.2213 9.1521 0.7014 H 0 0 0 0 0 0 8.8564 10.7650 1.6015 H 0 0 0 0 0 0 8.4825 13.2159 1.3518 H 0 0 0 0 0 0 7.2515 12.5123 2.3706 H 0 0 0 0 0 0 6.2211 14.0307 0.6837 H 0 0 0 0 0 0 4.5481 12.4451 -0.2353 H 0 0 0 0 0 0 4.9141 12.0576 1.4235 H 0 0 0 0 0 0 6.3550 13.4757 -1.7429 H 0 0 0 0 0 0 7.9477 13.7909 -1.1007 H 0 0 0 0 0 0 7.9657 11.7247 -2.4931 H 0 0 0 0 0 0 9.5237 11.8325 -0.5501 H 0 0 0 0 0 0 9.0046 10.1887 -0.8224 H 0 0 0 0 0 0 6.6811 9.7377 -1.7972 H 0 0 0 0 0 0 5.5931 11.0564 -2.1533 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 12 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 34 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 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 2 0 0 0 15 17 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 26 1 0 0 0 21 30 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 29 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 46 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 29 1 0 0 0 28 30 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04250024 > -89.9084 > 0.000123835 > 1 > ZINC04250024-1298 $$$$ ZINC04251511 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.8198 11.7687 -1.5514 C 0 0 0 0 0 0 7.6100 11.5579 -0.6975 C 0 0 0 0 0 0 6.8829 10.4220 -0.4955 C 0 0 0 0 0 0 5.7901 10.7293 0.3634 C 0 0 0 0 0 0 5.8710 12.0715 0.6580 C 0 0 0 0 0 0 7.0286 12.5693 0.0583 N 0 0 0 0 0 0 7.5023 13.9494 0.1236 C 0 0 0 0 0 0 8.9250 14.1172 0.6177 C 0 0 0 0 0 0 7.7702 14.4719 1.5205 C 0 0 0 0 0 0 4.9580 12.9548 1.4624 C 0 0 0 0 0 0 4.7261 9.8218 0.8725 C 0 0 0 0 0 0 3.8512 10.1811 1.6638 O 0 0 0 0 0 0 4.7798 8.3793 0.3625 C 0 0 0 0 0 0 3.6936 7.6228 0.8808 O 0 0 0 0 0 0 3.6061 6.3340 0.5747 C 0 0 0 0 0 0 4.4051 5.7117 -0.1246 O 0 0 0 0 0 0 2.3853 5.6718 1.2060 C 0 0 0 0 0 0 2.2174 4.1985 0.7896 C 0 0 0 0 0 0 1.0000 3.5589 1.4184 C 0 0 0 0 0 0 1.1454 3.3843 2.7958 N 0 0 0 0 0 0 1.9952 3.6609 3.2558 H 0 0 0 0 0 0 0.1863 2.8478 3.5633 C 0 0 0 0 0 0 0.3249 2.6977 4.7756 O 0 0 0 0 0 0 -1.0664 2.4442 2.8384 C 0 0 0 0 0 0 -2.1580 1.8657 3.5193 C 0 0 0 0 0 0 -3.3162 1.5000 2.8060 C 0 0 0 0 0 0 -3.3821 1.7125 1.4151 C 0 0 0 0 0 0 -2.2925 2.2903 0.7339 C 0 0 0 0 0 0 -1.1281 2.6603 1.4373 C 0 0 0 0 0 0 -0.0545 3.2359 0.7344 N 0 0 0 0 0 0 8.7932 12.7385 -2.0486 H 0 0 0 0 0 0 9.7316 11.7116 -0.9574 H 0 0 0 0 0 0 8.8824 11.0054 -2.3270 H 0 0 0 0 0 0 7.1137 9.4632 -0.9372 H 0 0 0 0 0 0 7.0926 14.5933 -0.6522 H 0 0 0 0 0 0 9.4956 13.2300 0.8850 H 0 0 0 0 0 0 9.5067 14.9366 0.2012 H 0 0 0 0 0 0 7.5823 15.5275 1.7049 H 0 0 0 0 0 0 7.5838 13.8117 2.3656 H 0 0 0 0 0 0 5.1453 12.8339 2.5293 H 0 0 0 0 0 0 5.0731 14.0085 1.2125 H 0 0 0 0 0 0 3.9122 12.7107 1.2776 H 0 0 0 0 0 0 5.7272 7.9318 0.6658 H 0 0 0 0 0 0 4.7441 8.3837 -0.7276 H 0 0 0 0 0 0 1.5010 6.2412 0.9174 H 0 0 0 0 0 0 2.4764 5.7581 2.2886 H 0 0 0 0 0 0 3.1034 3.6228 1.0620 H 0 0 0 0 0 0 2.1339 4.1253 -0.2964 H 0 0 0 0 0 0 -2.1051 1.7037 4.5869 H 0 0 0 0 0 0 -4.1532 1.0568 3.3262 H 0 0 0 0 0 0 -4.2703 1.4321 0.8681 H 0 0 0 0 0 0 -2.3524 2.4495 -0.3332 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 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 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 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 M END > ZINC04251511 > -12.3436 > 0.000127469 > 1 > ZINC04251511-1299 $$$$ ZINC04251511 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 9.0344 11.6289 -1.2335 C 0 0 0 0 0 0 7.6824 11.4538 -0.6179 C 0 0 0 0 0 0 6.9990 10.3050 -0.3480 C 0 0 0 0 0 0 5.7289 10.6491 0.1950 C 0 0 0 0 0 0 5.6620 12.0236 0.2298 C 0 0 0 0 0 0 6.8902 12.5203 -0.2090 N 0 0 0 0 0 0 7.2542 13.9303 -0.3210 C 0 0 0 0 0 0 8.5226 14.3257 0.4079 C 0 0 0 0 0 0 7.1799 14.7182 0.9713 C 0 0 0 0 0 0 4.5441 12.9400 0.6440 C 0 0 0 0 0 0 4.6368 9.7442 0.6462 C 0 0 0 0 0 0 3.5806 10.1501 1.1367 O 0 0 0 0 0 0 4.8953 8.2460 0.4660 C 0 0 0 0 0 0 3.8104 7.4838 0.9781 O 0 0 0 0 0 0 3.8203 6.1654 0.8153 C 0 0 0 0 0 0 4.6931 5.5284 0.2258 O 0 0 0 0 0 0 2.5943 5.4990 1.4336 C 0 0 0 0 0 0 2.6135 3.9637 1.3150 C 0 0 0 0 0 0 1.3934 3.3234 1.9398 C 0 0 0 0 0 0 1.5123 2.5531 2.9783 N 0 0 0 0 0 0 0.1758 4.2568 0.5111 H 0 0 0 0 0 0 0.3444 2.0006 3.5218 C 0 0 0 0 0 0 0.3527 1.2555 4.5011 O 0 0 0 0 0 0 -0.9857 2.3411 2.8720 C 0 0 0 0 0 0 -2.2081 1.8306 3.3605 C 0 0 0 0 0 0 -3.4190 2.1738 2.7257 C 0 0 0 0 0 0 -3.4140 3.0261 1.6031 C 0 0 0 0 0 0 -2.1992 3.5403 1.1086 C 0 0 0 0 0 0 -0.9896 3.1957 1.7450 C 0 0 0 0 0 0 0.1977 3.6551 1.3192 N 0 0 0 0 0 0 9.0587 12.4868 -1.9056 H 0 0 0 0 0 0 9.7965 11.7702 -0.4675 H 0 0 0 0 0 0 9.3100 10.7495 -1.8155 H 0 0 0 0 0 0 7.3781 9.3108 -0.5368 H 0 0 0 0 0 0 6.9852 14.3807 -1.2744 H 0 0 0 0 0 0 9.0738 13.5625 0.9536 H 0 0 0 0 0 0 9.1306 15.1118 -0.0346 H 0 0 0 0 0 0 6.8932 15.7654 0.9036 H 0 0 0 0 0 0 6.8543 14.2042 1.8739 H 0 0 0 0 0 0 4.4983 13.0266 1.7295 H 0 0 0 0 0 0 4.6496 13.9398 0.2256 H 0 0 0 0 0 0 3.5809 12.5656 0.2983 H 0 0 0 0 0 0 5.8155 7.9746 0.9847 H 0 0 0 0 0 0 5.0347 8.0387 -0.5959 H 0 0 0 0 0 0 1.7082 5.9121 0.9531 H 0 0 0 0 0 0 2.5449 5.7851 2.4847 H 0 0 0 0 0 0 3.5106 3.5691 1.7964 H 0 0 0 0 0 0 2.6767 3.6613 0.2686 H 0 0 0 0 0 0 -2.2208 1.1766 4.2207 H 0 0 0 0 0 0 -4.3531 1.7816 3.1019 H 0 0 0 0 0 0 -4.3455 3.2856 1.1211 H 0 0 0 0 0 0 -2.2110 4.1925 0.2477 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 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 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 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 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 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 M END > ZINC04251511 > -2.5053 > 0.000133772 > 1 > ZINC04251511-1300 $$$$ ZINC04251511 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 8.9455 11.6190 -1.4481 C 0 0 0 0 0 0 7.6339 11.4413 -0.7514 C 0 0 0 0 0 0 6.9383 10.2956 -0.4997 C 0 0 0 0 0 0 5.7178 10.6384 0.1476 C 0 0 0 0 0 0 5.6920 12.0097 0.2641 C 0 0 0 0 0 0 6.9011 12.5012 -0.2300 N 0 0 0 0 0 0 7.2957 13.9062 -0.2881 C 0 0 0 0 0 0 8.6208 14.2288 0.3725 C 0 0 0 0 0 0 7.3305 14.6201 1.0481 C 0 0 0 0 0 0 4.6302 12.9269 0.8045 C 0 0 0 0 0 0 4.6334 9.7356 0.6220 C 0 0 0 0 0 0 3.6323 10.1375 1.2194 O 0 0 0 0 0 0 4.8321 8.2459 0.3299 C 0 0 0 0 0 0 3.7371 7.4848 0.8209 O 0 0 0 0 0 0 3.7387 6.1681 0.6353 C 0 0 0 0 0 0 4.6231 5.5345 0.0582 O 0 0 0 0 0 0 2.5026 5.5012 1.2216 C 0 0 0 0 0 0 2.4897 3.9819 1.0147 C 0 0 0 0 0 0 1.2433 3.3746 1.6105 C 0 0 0 0 0 0 1.3049 3.0220 2.8869 N 0 0 0 0 0 0 -0.5765 1.8848 5.0824 H 0 0 0 0 0 0 0.1892 2.5379 3.4452 C 0 0 0 0 0 0 0.2573 2.1683 4.7553 O 0 0 0 0 0 0 -1.0102 2.4192 2.7170 C 0 0 0 0 0 0 -2.2098 1.9108 3.2683 C 0 0 0 0 0 0 -3.3668 1.8300 2.4696 C 0 0 0 0 0 0 -3.3268 2.2542 1.1287 C 0 0 0 0 0 0 -2.1280 2.7574 0.5890 C 0 0 0 0 0 0 -0.9593 2.8460 1.3680 C 0 0 0 0 0 0 0.1714 3.3290 0.8311 N 0 0 0 0 0 0 8.9481 12.5131 -2.0716 H 0 0 0 0 0 0 9.7612 11.6977 -0.7298 H 0 0 0 0 0 0 9.1565 10.7680 -2.0957 H 0 0 0 0 0 0 7.2755 9.3050 -0.7692 H 0 0 0 0 0 0 6.9753 14.4169 -1.1941 H 0 0 0 0 0 0 9.1861 13.4225 0.8355 H 0 0 0 0 0 0 9.2190 15.0243 -0.0665 H 0 0 0 0 0 0 7.0687 15.6759 1.0587 H 0 0 0 0 0 0 7.0522 14.0628 1.9408 H 0 0 0 0 0 0 4.6608 12.9530 1.8937 H 0 0 0 0 0 0 4.7339 13.9460 0.4350 H 0 0 0 0 0 0 3.6360 12.5948 0.5068 H 0 0 0 0 0 0 5.7582 7.9114 0.7990 H 0 0 0 0 0 0 4.9318 8.1059 -0.7473 H 0 0 0 0 0 0 1.6168 5.9406 0.7634 H 0 0 0 0 0 0 2.4550 5.7257 2.2871 H 0 0 0 0 0 0 3.3674 3.5258 1.4755 H 0 0 0 0 0 0 2.5353 3.7393 -0.0480 H 0 0 0 0 0 0 -2.2632 1.5787 4.2930 H 0 0 0 0 0 0 -4.2886 1.4420 2.8839 H 0 0 0 0 0 0 -4.2134 2.1936 0.5137 H 0 0 0 0 0 0 -2.0855 3.0849 -0.4380 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 11 1 0 0 0 5 6 1 0 0 0 5 10 1 0 0 0 6 7 1 0 0 0 7 9 1 0 0 0 7 8 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 38 1 0 0 0 9 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 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 45 1 0 0 0 17 46 1 0 0 0 18 19 1 0 0 0 18 47 1 0 0 0 18 48 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 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 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 M END > ZINC04251511 > -102.934 > 4.08611e-05 > 1 > ZINC04251511-1301 $$$$ ZINC04257022 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -7.4261 -3.9031 -2.4992 C 0 0 0 0 0 0 -6.4731 -2.7029 -2.4679 C 0 0 0 0 0 0 -6.9070 -1.7348 -1.4492 N 0 0 0 0 0 0 -7.7235 -0.5944 -1.8983 C 0 0 0 0 0 0 -6.8944 0.4541 -2.6571 C 0 0 0 0 0 0 -6.2213 -1.7735 0.1451 S 0 0 0 0 0 0 -5.7989 -3.1583 0.4030 O 0 0 0 0 0 0 -7.1605 -1.0913 1.0476 O 0 0 0 0 0 0 -4.7504 -0.7630 -0.0206 C 0 0 0 0 0 0 -4.7721 0.5825 0.3934 C 0 0 0 0 0 0 -3.6147 1.3747 0.2511 C 0 0 0 0 0 0 -2.4296 0.8221 -0.2856 C 0 0 0 0 0 0 -2.4212 -0.5316 -0.7017 C 0 0 0 0 0 0 -3.5790 -1.3244 -0.5638 C 0 0 0 0 0 0 -1.2125 1.6876 -0.4426 C 0 0 0 0 0 0 -1.3100 2.8895 -0.6770 O 0 0 0 0 0 0 -0.0428 1.0725 -0.2481 N 0 0 0 0 0 0 1.2527 1.7325 -0.3248 C 0 0 0 0 0 0 2.4196 0.7396 -0.1203 C 0 0 0 0 0 0 2.3406 0.0624 1.2756 C 0 0 0 0 0 0 3.5303 -0.9018 1.4724 C 0 0 0 0 0 0 4.8543 -0.1162 1.3751 C 0 0 0 0 0 0 4.9529 0.5421 -0.0165 C 0 0 0 0 0 0 3.7640 1.5059 -0.2160 C 0 0 0 0 0 0 4.9226 -0.5467 -1.1088 C 0 0 0 0 0 0 3.5984 -1.3314 -1.0069 C 0 0 0 0 0 0 3.4954 -1.9942 0.3830 C 0 0 0 0 0 0 2.4089 -0.3682 -1.2093 C 0 0 0 0 0 0 -7.4544 -4.4059 -1.5316 H 0 0 0 0 0 0 -8.4428 -3.5966 -2.7454 H 0 0 0 0 0 0 -7.1084 -4.6342 -3.2426 H 0 0 0 0 0 0 -6.4310 -2.2352 -3.4509 H 0 0 0 0 0 0 -5.4621 -3.0421 -2.2409 H 0 0 0 0 0 0 -8.5311 -0.9625 -2.5320 H 0 0 0 0 0 0 -8.2067 -0.1321 -1.0364 H 0 0 0 0 0 0 -6.0957 0.8619 -2.0398 H 0 0 0 0 0 0 -6.4428 0.0462 -3.5606 H 0 0 0 0 0 0 -7.5255 1.2897 -2.9607 H 0 0 0 0 0 0 -5.6779 1.0002 0.8091 H 0 0 0 0 0 0 -3.6332 2.4119 0.5576 H 0 0 0 0 0 0 -1.5348 -0.9688 -1.1383 H 0 0 0 0 0 0 -3.5803 -2.3601 -0.8709 H 0 0 0 0 0 0 -0.0576 0.0967 -0.0018 H 0 0 0 0 0 0 1.3423 2.2264 -1.2945 H 0 0 0 0 0 0 1.2901 2.5225 0.4279 H 0 0 0 0 0 0 2.3429 0.8189 2.0618 H 0 0 0 0 0 0 1.4078 -0.4899 1.3914 H 0 0 0 0 0 0 3.4593 -1.3687 2.4557 H 0 0 0 0 0 0 5.7027 -0.7819 1.5399 H 0 0 0 0 0 0 4.9037 0.6422 2.1577 H 0 0 0 0 0 0 5.8876 1.0999 -0.0874 H 0 0 0 0 0 0 3.8498 2.0011 -1.1845 H 0 0 0 0 0 0 3.8025 2.2984 0.5330 H 0 0 0 0 0 0 5.0208 -0.0950 -2.0970 H 0 0 0 0 0 0 5.7724 -1.2211 -0.9945 H 0 0 0 0 0 0 3.5758 -2.1025 -1.7781 H 0 0 0 0 0 0 4.3165 -2.6979 0.5276 H 0 0 0 0 0 0 2.5765 -2.5770 0.4590 H 0 0 0 0 0 0 1.4783 -0.9354 -1.1814 H 0 0 0 0 0 0 2.4598 0.0801 -2.2027 H 0 0 0 0 0 0 1 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 7 2 0 0 0 6 8 2 0 0 0 6 9 1 0 0 0 9 14 2 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 40 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 27 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 51 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 59 1 0 0 0 28 60 1 0 0 0 M END > ZINC04257022 > 15.8788 > 7.29927e-05 > 1 > ZINC04257022-1302 $$$$ ZINC04257748 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 3.3161 1.2851 -0.6366 C 0 0 0 0 0 0 1.9593 0.8747 -0.6395 O 0 0 0 0 0 0 1.0072 1.7870 -0.4329 C 0 0 0 0 0 0 1.2201 2.9801 -0.2264 O 0 0 0 0 0 0 -0.2152 1.1398 -0.4833 N 0 0 0 0 0 0 -1.5111 1.6896 -0.3083 C 0 0 0 0 0 0 -1.7932 3.0728 -0.4331 C 0 0 0 0 0 0 -3.1084 3.5470 -0.2583 C 0 0 0 0 0 0 -4.1437 2.6422 0.0404 C 0 0 0 0 0 0 -3.8787 1.2647 0.1519 C 0 0 0 0 0 0 -2.5638 0.7907 -0.0273 C 0 0 0 0 0 0 -5.8109 3.2499 0.2890 S 0 0 0 0 0 0 -5.9510 4.5539 -0.3742 O 0 0 0 0 0 0 -6.7489 2.1511 0.0226 O 0 0 0 0 0 0 -5.8566 3.5287 1.9808 N 0 0 2 0 0 0 -5.0634 4.6191 2.5495 C 0 0 0 0 0 0 -5.3936 4.7987 4.0431 C 0 0 0 0 0 0 -4.6065 5.9087 4.7869 C 0 0 0 0 0 0 -3.0782 5.6305 4.7849 C 0 0 0 0 0 0 -2.3299 6.7233 5.5788 C 0 0 0 0 0 0 -2.8248 6.7354 7.0394 C 0 0 0 0 0 0 -4.3374 7.0349 7.0579 C 0 0 0 0 0 0 -5.0872 5.9455 6.2632 C 0 0 0 0 0 0 -4.6037 8.4124 6.4181 C 0 0 0 0 0 0 -4.1050 8.3969 4.9589 C 0 0 0 0 0 0 -2.5907 8.1004 4.9329 C 0 0 0 0 0 0 -4.8583 7.3086 4.1635 C 0 0 0 0 0 0 3.4992 2.0255 -1.4166 H 0 0 0 0 0 0 3.5880 1.7204 0.3259 H 0 0 0 0 0 0 3.9648 0.4288 -0.8197 H 0 0 0 0 0 0 -0.1402 0.1435 -0.6106 H 0 0 0 0 0 0 -1.0209 3.7888 -0.6720 H 0 0 0 0 0 0 -3.3297 4.6004 -0.3529 H 0 0 0 0 0 0 -4.6863 0.5806 0.3691 H 0 0 0 0 0 0 -2.3717 -0.2690 0.0586 H 0 0 0 0 0 0 -5.8168 2.6523 2.4959 H 0 0 0 0 0 0 -4.0067 4.3979 2.4050 H 0 0 0 0 0 0 -5.2821 5.5314 1.9933 H 0 0 0 0 0 0 -6.4618 5.0026 4.1358 H 0 0 0 0 0 0 -5.2289 3.8504 4.5564 H 0 0 0 0 0 0 -2.8693 4.6501 5.2153 H 0 0 0 0 0 0 -2.6875 5.6079 3.7677 H 0 0 0 0 0 0 -1.2596 6.5136 5.5621 H 0 0 0 0 0 0 -2.2831 7.4858 7.6168 H 0 0 0 0 0 0 -2.6221 5.7756 7.5164 H 0 0 0 0 0 0 -4.6926 7.0406 8.0892 H 0 0 0 0 0 0 -6.1608 6.1351 6.3074 H 0 0 0 0 0 0 -4.9324 4.9753 6.7375 H 0 0 0 0 0 0 -5.6685 8.6470 6.4518 H 0 0 0 0 0 0 -4.0985 9.1970 6.9830 H 0 0 0 0 0 0 -4.2908 9.3705 4.5036 H 0 0 0 0 0 0 -2.0439 8.8786 5.4671 H 0 0 0 0 0 0 -2.2195 8.1148 3.9072 H 0 0 0 0 0 0 -4.5258 7.3384 3.1259 H 0 0 0 0 0 0 -5.9263 7.5310 4.1477 H 0 0 0 0 0 0 1 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 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 2 0 0 0 12 14 2 0 0 0 12 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 39 1 0 0 0 17 40 1 0 0 0 18 23 1 0 0 0 18 27 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 26 1 0 0 0 20 21 1 0 0 0 20 43 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 22 24 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 M END > ZINC04257748 > 4.30626 > 8.18071e-05 > 1 > 15_S_12_16_36 > 15_S_12_16_36 > ZINC04257748-1303 $$$$ ZINC04259960 3D Structure written by MMmdl. 61 64 0 0 1 0 999 V2000 4.3266 -2.1826 -11.5126 C 0 0 0 0 0 0 5.0316 -0.9922 -10.8065 C 0 0 1 0 0 0 3.9491 -0.0820 -10.1700 C 0 0 0 0 0 0 3.2630 -0.7032 -8.9423 C 0 0 0 0 0 0 4.2792 -1.1330 -7.8691 C 0 0 2 0 0 0 4.7775 -0.2275 -7.5209 H 0 0 0 0 0 0 5.3943 -2.0886 -8.3931 C 0 0 1 0 0 0 6.0545 -1.4312 -9.6805 C 0 0 2 0 0 0 6.7137 -2.1815 -10.1196 H 0 0 0 0 0 0 6.9905 -0.2393 -9.3020 C 0 0 0 0 0 0 7.7204 0.3739 -10.4927 C 0 0 0 0 0 0 6.7380 0.8809 -11.5520 C 0 0 2 0 0 0 6.2355 1.7882 -11.2155 H 0 0 0 0 0 0 5.7271 -0.1971 -11.9638 C 0 0 1 0 0 0 4.9408 0.3129 -12.5258 H 0 0 0 0 0 0 6.5156 -1.0012 -13.0030 C 0 0 0 0 0 0 7.4149 0.0691 -13.5939 C 0 0 0 0 0 0 7.9875 -0.0341 -14.6741 O 0 0 0 0 0 0 7.4556 1.1094 -12.7551 O 0 0 0 0 0 0 6.4518 -2.2453 -7.2606 C 0 0 0 0 0 0 4.8441 -3.5199 -8.7249 C 0 0 0 0 0 0 4.7709 -4.4160 -7.6270 O 0 0 0 0 0 0 3.5847 -1.7330 -6.7818 O 0 0 0 0 0 0 3.2843 -1.0324 -5.6837 C 0 0 0 0 0 0 3.4674 0.1768 -5.5531 O 0 0 0 0 0 0 2.7511 -1.9177 -4.7645 N 0 0 0 0 0 0 2.2908 -1.6644 -3.4462 C 0 0 0 0 0 0 2.0389 -0.3693 -2.9372 C 0 0 0 0 0 0 1.5708 -0.2047 -1.6197 C 0 0 0 0 0 0 1.3405 -1.3166 -0.7873 C 0 0 0 0 0 0 1.5860 -2.6132 -1.3011 C 0 0 0 0 0 0 2.0538 -2.7810 -2.6188 C 0 0 0 0 0 0 0.8830 -1.0592 0.4863 O 0 0 0 0 0 0 0.6548 -2.1614 1.3517 C 0 0 0 0 0 0 3.4962 -2.6058 -10.9593 H 0 0 0 0 0 0 3.8794 -1.8695 -12.4572 H 0 0 0 0 0 0 5.0231 -2.9896 -11.7426 H 0 0 0 0 0 0 4.3906 0.8682 -9.8679 H 0 0 0 0 0 0 3.1881 0.1749 -10.9085 H 0 0 0 0 0 0 2.6315 -1.5418 -9.2298 H 0 0 0 0 0 0 2.5828 0.0324 -8.5110 H 0 0 0 0 0 0 6.4398 0.5413 -8.7774 H 0 0 0 0 0 0 7.7814 -0.5615 -8.6273 H 0 0 0 0 0 0 8.3929 -0.3753 -10.9128 H 0 0 0 0 0 0 8.3565 1.1959 -10.1620 H 0 0 0 0 0 0 7.1306 -1.7760 -12.5463 H 0 0 0 0 0 0 5.8800 -1.4484 -13.7667 H 0 0 0 0 0 0 6.0494 -2.7532 -6.3840 H 0 0 0 0 0 0 7.3167 -2.8173 -7.5964 H 0 0 0 0 0 0 6.7971 -1.2885 -6.8718 H 0 0 0 0 0 0 3.8336 -3.4766 -9.1177 H 0 0 0 0 0 0 5.4651 -3.9999 -9.4818 H 0 0 0 0 0 0 4.4576 -5.2540 -7.9330 H 0 0 0 0 0 0 2.7619 -2.8737 -5.0823 H 0 0 0 0 0 0 2.1904 0.5154 -3.5361 H 0 0 0 0 0 0 1.3842 0.7897 -1.2421 H 0 0 0 0 0 0 1.4235 -3.4974 -0.7049 H 0 0 0 0 0 0 2.2342 -3.7801 -2.9870 H 0 0 0 0 0 0 -0.1125 -2.8274 0.9548 H 0 0 0 0 0 0 1.5708 -2.7271 1.5269 H 0 0 0 0 0 0 0.3050 -1.7943 2.3166 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 8 1 0 0 0 2 14 1 0 0 0 2 3 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 40 1 0 0 0 4 41 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 5 23 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 19 1 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 46 1 0 0 0 16 47 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 53 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 54 1 0 0 0 27 32 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 30 33 1 0 0 0 31 32 1 0 0 0 31 57 1 0 0 0 32 58 1 0 0 0 33 34 1 0 0 0 34 59 1 0 0 0 34 60 1 0 0 0 34 61 1 0 0 0 M END > ZINC04259960 > 2_R_14_8_3_1 > 5_R_23_7_4_6 > 7_R_5_21_8_20 > 8_R_7_2_10_9 > 12_R_19_14_11_13 > 14_S_12_2_16_15 > 35.9439 > 8.74683e-05 > 1 > 2_R_14_8_3_1 > 5_R_23_7_4_6 > 7_R_5_21_8_20 > 8_R_7_2_10_9 > 12_R_19_14_11_13 > 14_S_12_2_16_15 > 2_R_14_8_3_1 > 5_R_23_7_4_6 > 7_R_5_21_8_20 > 8_R_7_2_10_9 > 12_R_19_14_11_13 > 14_S_12_2_16_15 > ZINC04259960-1304 $$$$ ZINC04270322 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 -10.7228 4.8531 1.9384 C 0 0 0 0 0 0 -9.3676 5.5311 1.7056 C 0 0 0 0 0 0 -8.2231 4.8288 2.4508 C 0 0 0 0 0 0 -6.8646 5.5057 2.2197 C 0 0 0 0 0 0 -5.7458 4.8012 2.9625 C 0 0 0 0 0 0 -5.4241 5.1779 4.2819 C 0 0 0 0 0 0 -4.3894 4.5202 4.9737 C 0 0 0 0 0 0 -3.6615 3.4828 4.3514 C 0 0 0 0 0 0 -3.9971 3.0974 3.0367 C 0 0 0 0 0 0 -5.0317 3.7551 2.3440 C 0 0 0 0 0 0 -2.6619 2.8436 4.9838 N 0 0 0 0 0 0 -1.5619 3.4443 6.1665 S 0 0 0 0 0 0 -2.3558 3.6801 7.3813 O 0 0 0 0 0 0 -0.4451 2.4892 6.1492 O 0 0 0 0 0 0 -1.0161 5.0044 5.4750 C 0 0 0 0 0 0 -0.0904 4.9885 4.3997 C 0 0 0 0 0 0 0.3410 6.2009 3.8150 C 0 0 0 0 0 0 -0.2004 7.3808 4.3565 C 0 0 0 0 0 0 -1.1112 7.4275 5.4113 C 0 0 0 0 0 0 -1.5342 6.2174 5.9939 C 0 0 0 0 0 0 -1.4327 8.8873 5.6711 C 0 0 0 0 0 0 -0.5701 9.5868 4.6219 C 0 0 0 0 0 0 -0.5295 10.8077 4.4766 O 0 0 0 0 0 0 0.1087 8.6767 3.9138 N 0 0 0 0 0 0 1.0554 8.9392 2.8354 C 0 0 0 0 0 0 2.0277 7.7582 2.6717 C 0 0 0 0 0 0 1.2939 6.4048 2.6430 C 0 0 0 0 0 0 -10.7114 3.8180 1.5955 H 0 0 0 0 0 0 -10.9881 4.8525 2.9961 H 0 0 0 0 0 0 -11.5157 5.3719 1.3987 H 0 0 0 0 0 0 -9.4282 6.5727 2.0239 H 0 0 0 0 0 0 -9.1538 5.5479 0.6360 H 0 0 0 0 0 0 -8.1661 3.7868 2.1327 H 0 0 0 0 0 0 -8.4406 4.8117 3.5198 H 0 0 0 0 0 0 -6.6302 5.5238 1.1544 H 0 0 0 0 0 0 -6.9048 6.5475 2.5407 H 0 0 0 0 0 0 -5.9752 5.9668 4.7729 H 0 0 0 0 0 0 -4.1741 4.8133 5.9906 H 0 0 0 0 0 0 -3.4614 2.2996 2.5433 H 0 0 0 0 0 0 -5.2774 3.4511 1.3368 H 0 0 0 0 0 0 -2.3378 1.9899 4.5616 H 0 0 0 0 0 0 0.2743 4.0403 4.0325 H 0 0 0 0 0 0 -2.2390 6.2030 6.8126 H 0 0 0 0 0 0 -2.4898 9.0984 5.5110 H 0 0 0 0 0 0 -1.1424 9.1874 6.6778 H 0 0 0 0 0 0 1.6065 9.8610 3.0299 H 0 0 0 0 0 0 0.4900 9.0946 1.9160 H 0 0 0 0 0 0 2.7258 7.7603 3.5103 H 0 0 0 0 0 0 2.6301 7.8841 1.7716 H 0 0 0 0 0 0 2.0199 5.5911 2.6305 H 0 0 0 0 0 0 0.7161 6.3194 1.7219 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 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 2 0 0 0 12 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 27 1 0 0 0 17 18 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 43 1 0 0 0 21 22 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 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC04270322 > 21.486 > 5.87258e-05 > 1 > ZINC04270322-1305 $$$$ ZINC04273744 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -15.3609 -4.3649 5.2298 C 0 0 0 0 0 0 -14.1098 -3.9271 4.4614 C 0 0 0 0 0 0 -14.3685 -2.6959 3.5755 C 0 0 0 0 0 0 -13.1768 -2.2479 2.8714 N 0 0 0 0 0 0 -12.2702 -1.3253 3.4025 C 0 0 0 0 0 0 -11.1776 -0.8770 2.6931 C 0 0 0 0 0 0 -10.9455 -1.3946 1.3311 C 0 0 0 0 0 0 -10.0352 -1.0201 0.5855 O 0 0 0 0 0 0 -11.8515 -2.3694 0.8720 N 0 0 0 0 0 0 -12.9620 -2.8250 1.5976 C 0 0 0 0 0 0 -13.7207 -3.6844 1.1417 O 0 0 0 0 0 0 -11.6139 -2.9010 -0.4587 C 0 0 0 0 0 0 -10.2122 0.1008 3.3111 C 0 0 0 0 0 0 -10.5366 0.8862 4.2110 O 0 0 0 0 0 0 -8.7496 0.1225 2.8434 C 0 0 0 0 0 0 -7.6149 0.8610 4.0650 S 0 0 0 0 0 0 -6.1231 0.6957 3.1626 C 0 0 0 0 0 0 -4.9937 1.2426 3.6323 N 0 0 0 0 0 0 -4.9438 1.7619 4.4926 H 0 0 0 0 0 0 -3.9903 0.9528 2.7244 C 0 0 0 0 0 0 -2.6169 1.2411 2.6491 C 0 0 0 0 0 0 -1.8679 0.7774 1.5496 C 0 0 0 0 0 0 -2.5182 0.0250 0.5359 C 0 0 0 0 0 0 -3.8984 -0.2596 0.6208 C 0 0 0 0 0 0 -4.6561 0.1995 1.7160 C 0 0 0 0 0 0 -5.9997 0.0443 2.0079 N 0 0 0 0 0 0 -0.5296 1.0962 1.5405 O 0 0 0 0 0 0 0.2596 0.6493 0.4476 C 0 0 0 0 0 0 -12.5237 -0.9274 4.7137 N 0 0 0 0 0 0 -15.1523 -5.2404 5.8453 H 0 0 0 0 0 0 -15.7193 -3.5734 5.8885 H 0 0 0 0 0 0 -16.1700 -4.6260 4.5468 H 0 0 0 0 0 0 -13.7617 -4.7566 3.8441 H 0 0 0 0 0 0 -13.3076 -3.7141 5.1691 H 0 0 0 0 0 0 -14.7360 -1.8484 4.1526 H 0 0 0 0 0 0 -15.1574 -2.8789 2.8431 H 0 0 0 0 0 0 -10.5727 -3.2255 -0.5060 H 0 0 0 0 0 0 -12.2568 -3.7549 -0.6705 H 0 0 0 0 0 0 -11.8096 -2.0921 -1.1643 H 0 0 0 0 0 0 -8.6787 0.6885 1.9144 H 0 0 0 0 0 0 -8.4188 -0.8948 2.6342 H 0 0 0 0 0 0 -2.1265 1.8131 3.4211 H 0 0 0 0 0 0 -1.9780 -0.3470 -0.3217 H 0 0 0 0 0 0 -4.3897 -0.8308 -0.1510 H 0 0 0 0 0 0 0.2709 -0.4395 0.3833 H 0 0 0 0 0 0 1.2882 0.9814 0.5874 H 0 0 0 0 0 0 -0.0954 1.0648 -0.4964 H 0 0 0 0 0 0 -12.0096 -0.1345 5.0948 H 0 0 0 0 0 0 -13.3754 -1.1704 5.1970 H 0 0 0 0 0 0 1 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 10 1 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 13 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 37 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 15 41 1 0 0 0 16 17 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 42 1 0 0 0 22 23 1 0 0 0 22 27 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 27 28 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 29 49 1 0 0 0 M END > ZINC04273744 > 7.92338 > 5.17605e-05 > 1 > ZINC04273744-1306 $$$$ ZINC04274504 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.0475 0.5645 10.4416 C 0 0 0 0 0 0 -0.8601 0.9080 8.9629 C 0 0 0 0 0 0 0.4891 1.3029 8.7639 O 0 0 0 0 0 0 0.8876 1.6533 7.4923 C 0 0 0 0 0 0 2.2335 2.0341 7.3287 C 0 0 0 0 0 0 2.7302 2.4069 6.0647 C 0 0 0 0 0 0 1.8886 2.3975 4.9321 C 0 0 0 0 0 0 0.5314 2.0311 5.0941 C 0 0 0 0 0 0 0.0363 1.6579 6.3597 C 0 0 0 0 0 0 2.4348 2.8112 3.5933 C 0 0 0 0 0 0 3.3689 3.6083 3.5218 O 0 0 0 0 0 0 1.8517 2.2090 2.5443 N 0 0 0 0 0 0 2.1041 2.3347 1.2125 C 0 0 0 0 0 0 1.2524 1.9574 0.1877 C 0 0 0 0 0 0 1.8388 2.1234 -1.1196 C 0 0 0 0 0 0 3.0937 2.6634 -1.0674 C 0 0 0 0 0 0 3.6028 2.9693 0.5612 S 0 0 0 0 0 0 3.9852 2.9481 -2.2335 C 0 0 0 0 0 0 3.3710 2.6220 -3.5363 N 0 0 0 0 0 0 1.8997 2.5675 -3.6060 C 0 0 0 0 0 0 1.2746 1.7437 -2.4623 C 0 0 0 0 0 0 4.1287 2.4611 -4.7038 C 0 0 0 0 0 0 3.6814 2.2094 -5.8233 O 0 0 0 0 0 0 5.4410 2.6346 -4.4550 O 0 0 0 0 0 0 6.3730 2.5153 -5.5156 C 0 0 0 0 0 0 7.7857 2.7485 -4.9725 C 0 0 0 0 0 0 -0.1108 1.3987 0.4671 C 0 0 0 0 0 0 -0.3548 0.6627 1.4185 O 0 0 0 0 0 0 -1.0894 1.8425 -0.3103 N 0 0 0 0 0 0 -0.8254 1.4255 11.0723 H 0 0 0 0 0 0 -2.0725 0.2543 10.6444 H 0 0 0 0 0 0 -0.3848 -0.2484 10.7393 H 0 0 0 0 0 0 -1.5383 1.7164 8.6854 H 0 0 0 0 0 0 -1.0961 0.0360 8.3510 H 0 0 0 0 0 0 2.8916 2.0421 8.1852 H 0 0 0 0 0 0 3.7656 2.7013 5.9629 H 0 0 0 0 0 0 -0.1485 2.0373 4.2543 H 0 0 0 0 0 0 -1.0041 1.3823 6.4352 H 0 0 0 0 0 0 1.0960 1.5794 2.7786 H 0 0 0 0 0 0 4.9049 2.3783 -2.0910 H 0 0 0 0 0 0 4.2669 4.0018 -2.2328 H 0 0 0 0 0 0 1.5443 2.1752 -4.5604 H 0 0 0 0 0 0 1.5396 3.5954 -3.5504 H 0 0 0 0 0 0 1.4649 0.6848 -2.6430 H 0 0 0 0 0 0 0.1953 1.8644 -2.5095 H 0 0 0 0 0 0 6.3001 1.5228 -5.9628 H 0 0 0 0 0 0 6.1431 3.2441 -6.2943 H 0 0 0 0 0 0 7.8786 3.7429 -4.5352 H 0 0 0 0 0 0 8.0354 2.0177 -4.2029 H 0 0 0 0 0 0 8.5258 2.6625 -5.7681 H 0 0 0 0 0 0 -2.0268 1.5252 -0.1245 H 0 0 0 0 0 0 -0.8854 2.5217 -1.0243 H 0 0 0 0 0 0 1 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 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 27 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 40 1 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 20 42 1 0 0 0 20 43 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 26 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04274504 > -6.3568 > 4.74527e-05 > 1 > ZINC04274504-1307 $$$$ ZINC04287864 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 1.1758 -2.2707 0.4142 C 0 0 0 0 0 0 1.2929 -1.2436 -0.7214 C 0 0 0 0 0 0 1.1678 -1.8985 -2.1023 C 0 0 0 0 0 0 0.2520 -0.2827 -0.6020 O 0 0 0 0 0 0 0.4492 0.8755 0.0693 C 0 0 0 0 0 0 1.5070 1.1699 0.6283 O 0 0 0 0 0 0 -0.7540 1.7585 0.0673 C 0 0 0 0 0 0 -1.9582 1.3838 -0.5744 C 0 0 0 0 0 0 -3.0756 2.2415 -0.5581 C 0 0 0 0 0 0 -3.0125 3.4928 0.0898 C 0 0 0 0 0 0 -1.8139 3.8654 0.7428 C 0 0 0 0 0 0 -0.6976 3.0066 0.7264 C 0 0 0 0 0 0 -4.1873 4.2933 0.0802 N 0 0 0 0 0 0 -4.3163 5.6144 0.2885 C 0 0 0 0 0 0 -3.3780 6.3808 0.5069 O 0 0 0 0 0 0 -5.7487 6.1533 0.2162 C 0 0 0 0 0 0 -5.7732 7.6037 0.4070 N 0 0 0 0 0 0 -5.7742 8.4889 -0.5899 C 0 0 0 0 0 0 -5.7248 8.2418 -1.7949 O 0 0 0 0 0 0 -5.8972 9.8933 -0.0024 C 0 0 0 0 0 0 -7.1666 10.6074 -0.5378 C 0 0 0 0 0 0 -7.6035 11.8412 0.2789 C 0 0 0 0 0 0 -6.9190 13.1673 -0.0998 C 0 0 0 0 0 0 -5.4261 13.1001 -0.4686 C 0 0 0 0 0 0 -4.5808 12.1135 0.3537 C 0 0 0 0 0 0 -4.5930 10.6893 -0.2332 C 0 0 0 0 0 0 -6.0389 9.5182 1.3940 N 0 0 0 0 0 0 -5.9789 8.1996 1.5865 C 0 0 0 0 0 0 -6.1190 7.6422 2.6710 O 0 0 0 0 0 0 1.9537 -3.0305 0.3368 H 0 0 0 0 0 0 1.2828 -1.7911 1.3877 H 0 0 0 0 0 0 0.2098 -2.7759 0.3955 H 0 0 0 0 0 0 2.2691 -0.7584 -0.6674 H 0 0 0 0 0 0 1.2588 -1.1553 -2.8948 H 0 0 0 0 0 0 1.9502 -2.6419 -2.2562 H 0 0 0 0 0 0 0.2045 -2.3957 -2.2206 H 0 0 0 0 0 0 -2.0388 0.4357 -1.0861 H 0 0 0 0 0 0 -3.9803 1.9277 -1.0578 H 0 0 0 0 0 0 -1.7275 4.8036 1.2708 H 0 0 0 0 0 0 0.2090 3.3142 1.2290 H 0 0 0 0 0 0 -5.0368 3.8115 -0.1633 H 0 0 0 0 0 0 -6.1838 5.8890 -0.7490 H 0 0 0 0 0 0 -6.3541 5.6592 0.9778 H 0 0 0 0 0 0 -7.0318 10.8797 -1.5860 H 0 0 0 0 0 0 -7.9955 9.8968 -0.5344 H 0 0 0 0 0 0 -7.4757 11.6596 1.3454 H 0 0 0 0 0 0 -8.6780 11.9789 0.1509 H 0 0 0 0 0 0 -7.0501 13.8642 0.7293 H 0 0 0 0 0 0 -7.4524 13.6169 -0.9387 H 0 0 0 0 0 0 -5.0092 14.1020 -0.3562 H 0 0 0 0 0 0 -5.3225 12.8701 -1.5301 H 0 0 0 0 0 0 -4.8749 12.1188 1.4036 H 0 0 0 0 0 0 -3.5480 12.4641 0.3360 H 0 0 0 0 0 0 -3.7568 10.1324 0.1951 H 0 0 0 0 0 0 -4.3779 10.7364 -1.3025 H 0 0 0 0 0 0 -6.1762 10.1789 2.1404 H 0 0 0 0 0 0 1 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 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 37 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 39 1 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 16 1 0 0 0 16 17 1 0 0 0 16 42 1 0 0 0 16 43 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 26 1 0 0 0 20 21 1 0 0 0 20 27 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 22 46 1 0 0 0 22 47 1 0 0 0 23 24 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 28 29 2 0 0 0 M END > ZINC04287864 > -18.3623 > 0.000100341 > 1 > ZINC04287864-1308 $$$$ ZINC04287909 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 4.9852 0.5410 1.1527 C 0 0 0 0 0 0 3.7966 1.4678 0.8498 C 0 0 0 0 0 0 3.6631 1.6894 -0.6686 C 0 0 0 0 0 0 2.4979 0.9251 1.4915 C 0 0 0 0 0 0 1.3261 1.9131 1.4528 C 0 0 0 0 0 0 1.4777 3.0426 1.9117 O 0 0 0 0 0 0 0.1814 1.4490 0.9212 N 0 0 0 0 0 0 -1.0639 2.1099 0.7339 C 0 0 0 0 0 0 -1.2264 3.5150 0.7726 C 0 0 0 0 0 0 -2.4925 4.0950 0.5601 C 0 0 0 0 0 0 -3.6228 3.2852 0.2966 C 0 0 0 0 0 0 -3.4527 1.8834 0.2482 C 0 0 0 0 0 0 -2.1875 1.3029 0.4610 C 0 0 0 0 0 0 -4.9814 3.8601 0.0665 C 0 0 0 0 0 0 -5.9693 3.1587 -0.1670 O 0 0 0 0 0 0 -5.1303 5.3894 0.1295 C 0 0 0 0 0 0 -6.5150 5.7948 -0.1324 N 0 0 0 0 0 0 -7.4610 5.8806 0.8043 C 0 0 0 0 0 0 -7.3100 5.7431 2.0180 O 0 0 0 0 0 0 -8.7974 6.1835 0.1294 C 0 0 0 0 0 0 -9.3526 7.5553 0.5958 C 0 0 0 0 0 0 -10.4608 8.1401 -0.3043 C 0 0 0 0 0 0 -11.8913 7.6604 0.0027 C 0 0 0 0 0 0 -12.0603 6.1841 0.4043 C 0 0 0 0 0 0 -11.1581 5.1844 -0.3376 C 0 0 0 0 0 0 -9.7840 5.0120 0.3369 C 0 0 0 0 0 0 -8.3280 6.2295 -1.2451 N 0 0 0 0 0 0 -7.0219 5.9824 -1.3568 C 0 0 0 0 0 0 -6.4023 5.9420 -2.4155 O 0 0 0 0 0 0 4.8380 -0.4515 0.7257 H 0 0 0 0 0 0 5.9127 0.9439 0.7439 H 0 0 0 0 0 0 5.1300 0.4233 2.2273 H 0 0 0 0 0 0 4.0193 2.4352 1.3049 H 0 0 0 0 0 0 2.8823 2.4144 -0.9019 H 0 0 0 0 0 0 4.5914 2.0759 -1.0906 H 0 0 0 0 0 0 3.4242 0.7618 -1.1894 H 0 0 0 0 0 0 2.6796 0.7005 2.5432 H 0 0 0 0 0 0 2.2176 -0.0187 1.0229 H 0 0 0 0 0 0 0.2023 0.4816 0.6443 H 0 0 0 0 0 0 -0.3915 4.1742 0.9574 H 0 0 0 0 0 0 -2.5670 5.1709 0.6037 H 0 0 0 0 0 0 -4.2998 1.2421 0.0463 H 0 0 0 0 0 0 -2.0945 0.2276 0.4176 H 0 0 0 0 0 0 -4.8170 5.7412 1.1134 H 0 0 0 0 0 0 -4.4654 5.8469 -0.6043 H 0 0 0 0 0 0 -9.7031 7.4893 1.6273 H 0 0 0 0 0 0 -8.5324 8.2754 0.6214 H 0 0 0 0 0 0 -10.2361 7.9601 -1.3550 H 0 0 0 0 0 0 -10.4513 9.2263 -0.2043 H 0 0 0 0 0 0 -12.5113 7.8651 -0.8714 H 0 0 0 0 0 0 -12.3098 8.2756 0.8006 H 0 0 0 0 0 0 -13.1033 5.9106 0.2375 H 0 0 0 0 0 0 -11.9113 6.0794 1.4801 H 0 0 0 0 0 0 -11.0603 5.4458 -1.3916 H 0 0 0 0 0 0 -11.6535 4.2126 -0.3206 H 0 0 0 0 0 0 -9.3284 4.0928 -0.0378 H 0 0 0 0 0 0 -9.9253 4.8373 1.4053 H 0 0 0 0 0 0 -8.9301 6.3810 -2.0373 H 0 0 0 0 0 0 1 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 37 1 0 0 0 4 38 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 13 2 0 0 0 8 9 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 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 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 16 45 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 26 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 M END > ZINC04287909 > 3.40061 > 7.51766e-05 > 1 > ZINC04287909-1309 $$$$ ZINC04293479 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -8.6737 0.6120 4.2609 C 0 0 0 0 0 0 -8.5821 -0.0219 2.8883 C 0 0 0 0 0 0 -8.6028 0.7888 1.7329 C 0 0 0 0 0 0 -8.4964 0.2011 0.4565 C 0 0 0 0 0 0 -8.3653 -1.1967 0.3420 C 0 0 0 0 0 0 -8.3601 -2.0125 1.4898 C 0 0 0 0 0 0 -8.4644 -1.4230 2.7651 C 0 0 0 0 0 0 -8.1575 -1.9397 -1.2753 S 0 0 0 0 0 0 -8.6037 -0.9875 -2.3024 O 0 0 0 0 0 0 -8.6877 -3.3105 -1.2417 O 0 0 0 0 0 0 -6.4459 -2.0611 -1.4337 N 0 0 1 0 0 0 -5.7319 -2.8581 -0.5336 N 0 0 0 0 0 0 -5.0021 -2.2035 0.3085 C 0 0 0 0 0 0 -4.2602 -3.0087 1.3630 C 0 0 0 0 0 0 -3.0080 -2.2575 1.8836 C 0 0 1 0 0 0 -2.0326 -1.9499 0.7736 C 0 0 0 0 0 0 -2.3476 -0.7619 0.2724 C 0 0 0 0 0 0 -3.5434 -0.2338 1.0333 C 0 0 1 0 0 0 -4.8735 -0.6757 0.3687 C 0 0 0 0 0 0 -3.4876 -0.9675 2.2576 O 0 0 0 0 0 0 -3.4901 1.2828 1.3241 C 0 0 0 0 0 0 -2.2539 1.6911 2.0035 N 0 0 0 0 0 0 -1.1283 2.1268 1.1674 C 0 0 0 0 0 0 -2.1818 1.6586 3.4008 C 0 0 0 0 0 0 -3.1039 1.3864 4.1701 O 0 0 0 0 0 0 -0.9458 1.9899 3.8179 O 0 0 0 0 0 0 -0.6686 2.0010 5.2065 C 0 0 0 0 0 0 -2.3399 -2.9151 3.0948 C 0 0 0 0 0 0 -9.1688 -0.0556 4.9667 H 0 0 0 0 0 0 -7.6750 0.8322 4.6395 H 0 0 0 0 0 0 -9.2405 1.5428 4.2253 H 0 0 0 0 0 0 -8.6925 1.8622 1.8208 H 0 0 0 0 0 0 -8.5002 0.8130 -0.4338 H 0 0 0 0 0 0 -8.2544 -3.0824 1.3801 H 0 0 0 0 0 0 -8.4448 -2.0494 3.6456 H 0 0 0 0 0 0 -6.2394 -2.3445 -2.3901 H 0 0 0 0 0 0 -3.9873 -3.9914 0.9764 H 0 0 0 0 0 0 -4.9370 -3.1829 2.1999 H 0 0 0 0 0 0 -1.2316 -2.6044 0.4631 H 0 0 0 0 0 0 -1.8580 -0.2389 -0.5352 H 0 0 0 0 0 0 -5.6970 -0.2843 0.9646 H 0 0 0 0 0 0 -4.9520 -0.2174 -0.6170 H 0 0 0 0 0 0 -4.3543 1.5668 1.9279 H 0 0 0 0 0 0 -3.5992 1.8400 0.3936 H 0 0 0 0 0 0 -0.2787 1.4545 1.2953 H 0 0 0 0 0 0 -0.8121 3.1343 1.4412 H 0 0 0 0 0 0 -1.3803 2.1396 0.1073 H 0 0 0 0 0 0 -1.3064 2.7189 5.7237 H 0 0 0 0 0 0 -0.8317 1.0142 5.6419 H 0 0 0 0 0 0 0.3705 2.2821 5.3765 H 0 0 0 0 0 0 -3.0475 -3.0296 3.9162 H 0 0 0 0 0 0 -1.9512 -3.9025 2.8456 H 0 0 0 0 0 0 -1.5107 -2.3082 3.4593 H 0 0 0 0 0 0 1 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 13 2 0 0 0 13 19 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 20 1 0 0 0 15 16 1 0 0 0 15 28 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 18 20 1 0 0 0 18 21 1 0 0 0 19 41 1 0 0 0 19 42 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 22 24 1 0 0 0 23 45 1 0 0 0 23 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 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC04293479 > 15_S_20_16_14_28 > 18_R_20_21_17_19 > 11.5693 > 9.76792e-05 > 1 > 11_R_8_12_36 > 15_S_20_16_14_28 > 18_R_20_21_17_19 > 11_R_8_12_36 > 15_S_20_16_14_28 > 18_R_20_21_17_19 > ZINC04293479-1310 $$$$ ZINC04294873 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.7589 1.2967 1.9462 C 0 0 0 0 0 0 2.4369 1.7523 0.5163 C 0 0 0 0 0 0 1.0769 2.4306 0.4138 C 0 0 0 0 0 0 0.9231 3.7697 0.4994 C 0 0 0 0 0 0 -0.3772 4.4194 0.3816 C 0 0 0 0 0 0 -0.5456 5.7540 0.4632 C 0 0 0 0 0 0 -1.8808 6.3543 0.3200 C 0 0 0 0 0 0 -2.9450 5.5053 0.1598 C 0 0 0 0 0 0 -2.7818 4.1371 0.0702 O 0 0 0 0 0 0 -1.5375 3.5772 0.1661 C 0 0 0 0 0 0 -1.4276 2.2377 0.0675 C 0 0 0 0 0 0 -0.1158 1.5679 0.1765 C 0 0 0 0 0 0 -0.0308 0.3447 0.0762 O 0 0 0 0 0 0 -4.3770 5.9083 0.1511 C 0 0 0 0 0 0 -4.8340 6.9355 0.6538 O 0 0 0 0 0 0 -5.1512 4.9634 -0.4163 O 0 0 0 0 0 0 -6.5560 5.1434 -0.4619 C 0 0 0 0 0 0 -7.1936 3.9351 -1.1524 C 0 0 0 0 0 0 -1.9624 7.8050 0.3234 C 0 0 0 0 0 0 -2.7605 8.6032 -0.4519 C 0 0 0 0 0 0 -2.4051 9.9407 -0.1187 C 0 0 0 0 0 0 -1.3973 9.8665 0.8052 C 0 0 0 0 0 0 -1.1038 8.5578 1.0672 O 0 0 0 0 0 0 -0.6536 10.9265 1.4812 C 0 0 0 0 0 0 -0.8796 12.1226 1.2949 O 0 0 0 0 0 0 0.2927 10.4442 2.3052 O 0 0 0 0 0 0 1.1006 11.3481 3.0374 C 0 0 0 0 0 0 2.0939 10.5553 3.8912 C 0 0 0 0 0 0 0.5326 6.5299 0.6649 O 0 0 0 0 0 0 2.7512 2.1367 2.6415 H 0 0 0 0 0 0 2.0327 0.5626 2.2977 H 0 0 0 0 0 0 3.7448 0.8338 1.9938 H 0 0 0 0 0 0 2.4847 0.9048 -0.1697 H 0 0 0 0 0 0 3.2047 2.4496 0.1799 H 0 0 0 0 0 0 1.8023 4.3756 0.6621 H 0 0 0 0 0 0 -2.2985 1.6200 -0.0894 H 0 0 0 0 0 0 -6.9490 5.2496 0.5503 H 0 0 0 0 0 0 -6.7954 6.0585 -1.0056 H 0 0 0 0 0 0 -6.9739 3.0145 -0.6113 H 0 0 0 0 0 0 -8.2769 4.0440 -1.2021 H 0 0 0 0 0 0 -6.8207 3.8241 -2.1708 H 0 0 0 0 0 0 -3.5036 8.2820 -1.1672 H 0 0 0 0 0 0 -2.8244 10.8562 -0.5110 H 0 0 0 0 0 0 1.6352 12.0071 2.3516 H 0 0 0 0 0 0 0.4730 11.9745 3.6732 H 0 0 0 0 0 0 1.5739 9.9021 4.5924 H 0 0 0 0 0 0 2.7386 9.9347 3.2683 H 0 0 0 0 0 0 2.7309 11.2257 4.4681 H 0 0 0 0 0 0 0.2153 7.4172 0.7862 H 0 0 0 0 0 0 1 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 2 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 14 1 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 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 37 1 0 0 0 17 38 1 0 0 0 18 39 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 19 23 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 43 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 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 28 48 1 0 0 0 29 49 1 0 0 0 M END > ZINC04294873 > 26.3309 > 8.96355e-05 > 1 > ZINC04294873-1311 $$$$ ZINC04303987 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 7.2066 3.7959 4.3676 C 0 0 0 0 0 0 6.1706 2.7022 4.5269 C 0 0 0 0 0 0 6.5605 1.3487 4.5156 C 0 0 0 0 0 0 5.5983 0.3306 4.6631 C 0 0 0 0 0 0 4.2272 0.6510 4.8240 C 0 0 0 0 0 0 3.8469 2.0130 4.8346 C 0 0 0 0 0 0 4.8109 3.0317 4.6894 C 0 0 0 0 0 0 2.4904 2.3629 4.9867 N 0 0 0 0 0 0 1.8929 3.0104 6.0961 C 0 0 0 0 0 0 0.5513 3.1249 5.7979 C 0 0 0 0 0 0 0.3137 2.5835 4.5856 N 0 0 0 0 0 0 1.4996 2.1205 4.0913 C 0 0 0 0 0 0 1.4256 1.5749 2.8988 N 0 0 0 0 0 0 0.0592 1.6957 2.6292 C 0 0 0 0 0 0 -0.6266 2.2955 3.6196 C 0 0 0 0 0 0 -2.0481 2.5527 3.5999 C 0 0 0 0 0 0 -2.5936 3.1117 4.5531 O 0 0 0 0 0 0 -2.6752 2.1267 2.4636 N 0 0 0 0 0 0 -2.0331 1.5084 1.4050 C 0 0 0 0 0 0 -2.6561 1.1545 0.3978 O 0 0 0 0 0 0 -0.6788 1.2909 1.4892 N 0 0 0 0 0 0 0.0260 0.6362 0.3836 C 0 0 0 0 0 0 -4.1342 2.3605 2.3636 C 0 0 0 0 0 0 -4.4597 3.7193 1.7112 C 0 0 0 0 0 0 -5.9682 3.9674 1.5941 C 0 0 0 0 0 0 -6.1840 5.2316 1.0045 O 0 0 0 0 0 0 2.6503 3.4347 7.3122 C 0 0 0 0 0 0 3.2379 -0.2955 4.9957 O 0 0 0 0 0 0 3.5441 -1.6446 4.6803 C 0 0 0 0 0 0 7.5913 4.0957 5.3426 H 0 0 0 0 0 0 8.0437 3.4541 3.7580 H 0 0 0 0 0 0 6.7762 4.6729 3.8830 H 0 0 0 0 0 0 7.6010 1.0830 4.3947 H 0 0 0 0 0 0 5.9386 -0.6930 4.6570 H 0 0 0 0 0 0 4.4998 4.0661 4.6958 H 0 0 0 0 0 0 -0.2495 3.5560 6.3817 H 0 0 0 0 0 0 -0.4027 -0.3472 0.1868 H 0 0 0 0 0 0 1.0879 0.4950 0.5847 H 0 0 0 0 0 0 -0.0601 1.2318 -0.5259 H 0 0 0 0 0 0 -4.6182 1.5597 1.8015 H 0 0 0 0 0 0 -4.6039 2.3088 3.3479 H 0 0 0 0 0 0 -4.0088 4.5245 2.2935 H 0 0 0 0 0 0 -4.0118 3.7680 0.7173 H 0 0 0 0 0 0 -6.4374 3.1957 0.9818 H 0 0 0 0 0 0 -6.4401 3.9409 2.5776 H 0 0 0 0 0 0 -7.1146 5.3764 0.9162 H 0 0 0 0 0 0 3.2717 2.6207 7.6875 H 0 0 0 0 0 0 3.3014 4.2804 7.0902 H 0 0 0 0 0 0 1.9735 3.7332 8.1130 H 0 0 0 0 0 0 4.2477 -2.0704 5.3964 H 0 0 0 0 0 0 2.6312 -2.2384 4.7228 H 0 0 0 0 0 0 3.9508 -1.7376 3.6722 H 0 0 0 0 0 0 1 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 28 1 0 0 0 6 7 1 0 0 0 6 8 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 27 1 0 0 0 10 11 1 0 0 0 10 36 1 0 0 0 11 15 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 14 21 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 23 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 22 37 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 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 29 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04303987 > 24.546 > 0.000127585 > 1 > ZINC04303987-1312 $$$$ ZINC04307890 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 4.1804 8.4483 0.9048 C 0 0 0 0 0 0 2.7752 9.0602 1.0318 C 0 0 0 0 0 0 2.7413 10.4544 0.3883 C 0 0 0 0 0 0 1.6813 8.1570 0.4274 C 0 0 0 0 0 0 1.4871 6.8225 1.1777 C 0 0 0 0 0 0 0.3114 5.9577 0.6596 C 0 0 2 0 0 0 0.4116 4.5221 1.1673 C 0 0 0 0 0 0 0.4405 4.2079 2.3568 O 0 0 0 0 0 0 0.4954 3.7012 0.1203 N 0 0 0 0 0 0 0.5608 4.3833 -1.0283 C 0 0 0 0 0 0 0.7317 3.9105 -2.1481 O 0 0 0 0 0 0 0.4343 5.6848 -0.7608 N 0 0 0 0 0 0 0.6958 2.2557 0.2254 C 0 0 0 0 0 0 -0.6397 1.5092 0.1531 C 0 0 0 0 0 0 -1.6954 2.1347 0.0588 O 0 0 0 0 0 0 -0.5540 0.1711 0.2141 N 0 0 0 0 0 0 -1.5871 -0.8094 0.1924 C 0 0 0 0 0 0 -2.8872 -0.5536 -0.3097 C 0 0 0 0 0 0 -3.8627 -1.5679 -0.3183 C 0 0 0 0 0 0 -3.5507 -2.8510 0.1646 C 0 0 0 0 0 0 -2.2590 -3.1217 0.6523 C 0 0 0 0 0 0 -1.2755 -2.1090 0.6657 C 0 0 0 0 0 0 0.3570 -2.4602 1.2701 S 0 0 0 0 0 0 0.3218 -4.0912 2.0656 C 0 0 0 0 0 0 1.6231 -4.3884 2.6799 C 0 0 0 0 0 0 2.6470 -4.6225 3.1628 N 0 0 0 0 0 0 -1.0694 6.5595 0.9898 C 0 0 0 0 0 0 4.4338 8.2431 -0.1358 H 0 0 0 0 0 0 4.9389 9.1240 1.3014 H 0 0 0 0 0 0 4.2686 7.5153 1.4608 H 0 0 0 0 0 0 2.5609 9.1904 2.0940 H 0 0 0 0 0 0 1.7669 10.9270 0.5175 H 0 0 0 0 0 0 3.4832 11.1150 0.8384 H 0 0 0 0 0 0 2.9474 10.4051 -0.6815 H 0 0 0 0 0 0 1.9084 7.9679 -0.6224 H 0 0 0 0 0 0 0.7380 8.7036 0.4380 H 0 0 0 0 0 0 1.3350 7.0242 2.2395 H 0 0 0 0 0 0 2.4097 6.2431 1.1216 H 0 0 0 0 0 0 0.4587 6.3962 -1.4726 H 0 0 0 0 0 0 1.1942 2.0065 1.1637 H 0 0 0 0 0 0 1.3472 1.9039 -0.5764 H 0 0 0 0 0 0 0.3709 -0.1985 0.3730 H 0 0 0 0 0 0 -3.1607 0.4142 -0.7026 H 0 0 0 0 0 0 -4.8516 -1.3577 -0.7006 H 0 0 0 0 0 0 -4.3015 -3.6284 0.1550 H 0 0 0 0 0 0 -2.0406 -4.1159 1.0077 H 0 0 0 0 0 0 -0.4392 -4.1175 2.8451 H 0 0 0 0 0 0 0.1039 -4.8691 1.3344 H 0 0 0 0 0 0 -1.1510 6.7889 2.0531 H 0 0 0 0 0 0 -1.2546 7.4798 0.4368 H 0 0 0 0 0 0 -1.8780 5.8672 0.7477 H 0 0 0 0 0 0 1 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 37 1 0 0 0 5 38 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 27 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 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 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 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 44 1 0 0 0 20 21 2 0 0 0 20 45 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 24 25 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 3 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC04307890 > 6_R_12_7_5_27 > -37.5892 > 9.33579e-05 > 1 > 6_R_12_7_5_27 > 6_R_12_7_5_27 > ZINC04307890-1313 $$$$ ZINC04307928 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 -8.5357 6.5663 -1.2096 C 0 0 0 0 0 0 -8.5840 8.0828 -1.4616 C 0 0 0 0 0 0 -9.8998 8.6695 -0.9291 C 0 0 0 0 0 0 -7.3747 8.8202 -0.8518 C 0 0 0 0 0 0 -6.0266 8.4602 -1.5106 C 0 0 0 0 0 0 -4.8160 9.2709 -0.9862 C 0 0 2 0 0 0 -3.5001 8.6110 -1.3879 C 0 0 0 0 0 0 -3.0792 8.5518 -2.5429 O 0 0 0 0 0 0 -2.8937 8.1609 -0.2892 N 0 0 0 0 0 0 -3.5608 8.5154 0.8144 C 0 0 0 0 0 0 -3.2070 8.3206 1.9736 O 0 0 0 0 0 0 -4.6765 9.1531 0.4539 N 0 0 0 0 0 0 -1.5735 7.5304 -0.2776 C 0 0 0 0 0 0 -1.6969 6.0034 -0.2899 C 0 0 0 0 0 0 -2.7933 5.4748 -0.4749 O 0 0 0 0 0 0 -0.5528 5.3316 -0.0773 N 0 0 0 0 0 0 -0.3264 3.9286 -0.0373 C 0 0 0 0 0 0 -1.1926 2.9748 -0.6187 C 0 0 0 0 0 0 -0.8854 1.6027 -0.5542 C 0 0 0 0 0 0 0.2912 1.1434 0.0816 C 0 0 0 0 0 0 1.1590 2.1065 0.6507 C 0 0 0 0 0 0 0.8546 3.4799 0.5875 C 0 0 0 0 0 0 0.5863 -0.3667 0.1311 C 0 0 0 0 0 0 0.6939 -0.9177 -1.3044 C 0 0 0 0 0 0 1.9055 -0.6986 0.8618 C 0 0 0 0 0 0 -0.5550 -1.0901 0.8729 C 0 0 0 0 0 0 -4.8493 10.7510 -1.4182 C 0 0 0 0 0 0 -7.6721 6.1026 -1.6859 H 0 0 0 0 0 0 -8.4896 6.3400 -0.1438 H 0 0 0 0 0 0 -9.4205 6.0732 -1.6134 H 0 0 0 0 0 0 -8.5724 8.2437 -2.5410 H 0 0 0 0 0 0 -9.9761 9.7351 -1.1482 H 0 0 0 0 0 0 -10.7621 8.1826 -1.3859 H 0 0 0 0 0 0 -9.9831 8.5453 0.1512 H 0 0 0 0 0 0 -7.3332 8.6201 0.2195 H 0 0 0 0 0 0 -7.5375 9.8933 -0.9528 H 0 0 0 0 0 0 -6.1032 8.5974 -2.5906 H 0 0 0 0 0 0 -5.8314 7.3960 -1.3668 H 0 0 0 0 0 0 -5.3498 9.4992 1.1174 H 0 0 0 0 0 0 -1.0142 7.8436 0.6055 H 0 0 0 0 0 0 -0.9903 7.8443 -1.1447 H 0 0 0 0 0 0 0.2488 5.9033 0.1310 H 0 0 0 0 0 0 -2.0976 3.2707 -1.1278 H 0 0 0 0 0 0 -1.5710 0.9014 -1.0052 H 0 0 0 0 0 0 2.0724 1.8190 1.1469 H 0 0 0 0 0 0 1.5399 4.1850 1.0341 H 0 0 0 0 0 0 1.4818 -0.4094 -1.8616 H 0 0 0 0 0 0 0.9255 -1.9833 -1.3068 H 0 0 0 0 0 0 -0.2328 -0.7917 -1.8640 H 0 0 0 0 0 0 1.8877 -0.3606 1.8987 H 0 0 0 0 0 0 2.0868 -1.7737 0.8822 H 0 0 0 0 0 0 2.7649 -0.2417 0.3698 H 0 0 0 0 0 0 -1.5145 -0.9687 0.3704 H 0 0 0 0 0 0 -0.3671 -2.1617 0.9472 H 0 0 0 0 0 0 -0.6689 -0.7058 1.8872 H 0 0 0 0 0 0 -3.9215 11.2663 -1.1650 H 0 0 0 0 0 0 -4.9815 10.8382 -2.4976 H 0 0 0 0 0 0 -5.6638 11.2947 -0.9405 H 0 0 0 0 0 0 1 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 37 1 0 0 0 5 38 1 0 0 0 6 12 1 0 0 0 6 7 1 0 0 0 6 27 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 39 1 0 0 0 13 14 1 0 0 0 13 40 1 0 0 0 13 41 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 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 44 1 0 0 0 20 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 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 24 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 M END > ZINC04307928 > 6_R_12_7_5_27 > -37.9796 > 9.35358e-05 > 1 > 6_R_12_7_5_27 > 6_R_12_7_5_27 > ZINC04307928-1314 $$$$ ZINC04308160 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -1.6433 -5.6578 4.8520 C 0 0 0 0 0 0 -0.4330 -4.7816 4.4993 C 0 0 0 0 0 0 -0.4345 -4.2616 3.0481 C 0 0 0 0 0 0 0.9164 -3.6015 2.7087 C 0 0 0 0 0 0 0.9573 -3.0875 1.2585 C 0 0 0 0 0 0 -0.2061 -2.1217 0.9311 C 0 0 0 0 0 0 -1.5666 -2.7401 1.3347 C 0 0 0 0 0 0 -1.5860 -3.2695 2.7808 C 0 0 0 0 0 0 0.0124 -0.7113 1.4888 C 0 0 0 0 0 0 -0.0039 -0.4137 2.6831 O 0 0 0 0 0 0 0.1811 0.1290 0.4671 N 0 0 0 0 0 0 0.0088 -0.4882 -0.7055 C 0 0 0 0 0 0 0.0188 0.0413 -1.8131 O 0 0 0 0 0 0 -0.2031 -1.7857 -0.4804 N 0 0 0 0 0 0 0.3418 1.5763 0.6060 C 0 0 0 0 0 0 1.8205 1.9651 0.5211 C 0 0 0 0 0 0 2.6937 1.1177 0.7087 O 0 0 0 0 0 0 2.0685 3.2517 0.2251 N 0 0 0 0 0 0 3.3248 3.9016 0.0711 C 0 0 0 0 0 0 4.4831 3.4892 0.7716 C 0 0 0 0 0 0 5.7216 4.1644 0.6202 C 0 0 0 0 0 0 5.7873 5.2870 -0.2459 C 0 0 0 0 0 0 4.6217 5.7115 -0.9217 C 0 0 0 0 0 0 3.3962 5.0332 -0.7720 C 0 0 0 0 0 0 2.1769 5.5266 -1.5336 C 0 0 0 0 0 0 7.0420 6.0367 -0.4602 N 0 3 0 0 0 0 6.9537 7.2523 -0.6120 O 0 0 0 0 0 0 8.1003 5.4203 -0.5271 O 0 5 0 0 0 0 6.8585 3.7928 1.3108 O 0 0 0 0 0 0 6.8647 2.5496 1.9992 C 0 0 0 0 0 0 -1.7369 -6.4993 4.1651 H 0 0 0 0 0 0 -1.5428 -6.0640 5.8589 H 0 0 0 0 0 0 -2.5747 -5.0929 4.8239 H 0 0 0 0 0 0 0.4694 -5.3718 4.6649 H 0 0 0 0 0 0 -0.3731 -3.9432 5.1951 H 0 0 0 0 0 0 -0.5602 -5.1195 2.3852 H 0 0 0 0 0 0 1.7280 -4.3146 2.8581 H 0 0 0 0 0 0 1.1092 -2.7783 3.3986 H 0 0 0 0 0 0 0.9259 -3.9414 0.5809 H 0 0 0 0 0 0 1.9170 -2.5979 1.0808 H 0 0 0 0 0 0 -2.3669 -2.0083 1.2125 H 0 0 0 0 0 0 -1.8059 -3.5622 0.6592 H 0 0 0 0 0 0 -2.5485 -3.7468 2.9633 H 0 0 0 0 0 0 -1.5253 -2.4371 3.4834 H 0 0 0 0 0 0 -0.3526 -2.4527 -1.2196 H 0 0 0 0 0 0 -0.2239 2.0923 -0.1715 H 0 0 0 0 0 0 -0.0560 1.9211 1.5617 H 0 0 0 0 0 0 1.2608 3.8089 0.0006 H 0 0 0 0 0 0 4.4078 2.6523 1.4469 H 0 0 0 0 0 0 4.6843 6.5719 -1.5723 H 0 0 0 0 0 0 1.4066 5.8699 -0.8428 H 0 0 0 0 0 0 2.4284 6.3587 -2.1922 H 0 0 0 0 0 0 1.7639 4.7293 -2.1529 H 0 0 0 0 0 0 6.5912 1.7234 1.3410 H 0 0 0 0 0 0 7.8693 2.3525 2.3732 H 0 0 0 0 0 0 6.1929 2.5667 2.8581 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 1 0 0 0 3 4 1 0 0 0 3 36 1 0 0 0 4 5 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 41 1 0 0 0 7 42 1 0 0 0 8 43 1 0 0 0 8 44 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 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 29 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 2 26 1 28 -1 M END > ZINC04308160 > -7.58001 > 7.74686e-05 > 1 > ZINC04308160-1315 $$$$ ZINC04311273 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -0.0036 0.6377 0.2976 C 0 0 0 0 0 0 -0.6369 1.3463 1.5002 C 0 0 0 0 0 0 -0.6269 2.8754 1.3513 C 0 0 0 0 0 0 -1.2610 3.5934 2.5577 C 0 0 0 0 0 0 -1.2837 5.1181 2.4180 C 0 0 0 0 0 0 -0.6783 5.6855 1.5095 O 0 0 0 0 0 0 -1.9920 5.7945 3.3304 N 0 0 0 0 0 0 -2.0782 7.1802 3.2700 N 0 0 0 0 0 0 -2.4732 7.9474 4.3589 C 0 0 0 0 0 0 -2.4741 9.3027 4.4722 C 0 0 0 0 0 0 -2.9328 9.9964 5.6967 C 0 0 0 0 0 0 -2.9611 11.2467 5.8669 N 0 0 0 0 0 0 -2.5186 12.0778 4.8318 C 0 0 0 0 0 0 -2.5696 13.2986 4.9811 O 0 0 0 0 0 0 -2.0583 11.5272 3.6618 N 0 0 0 0 0 0 -2.0152 10.1882 3.3915 C 0 0 0 0 0 0 -1.6338 9.7627 2.2925 O 0 0 0 0 0 0 -1.4821 12.4084 2.7007 C 0 0 0 0 0 0 -2.2917 13.0041 1.7079 C 0 0 0 0 0 0 -1.7187 13.8710 0.7600 C 0 0 0 0 0 0 -0.3389 14.1430 0.8030 C 0 0 0 0 0 0 0.4705 13.5500 1.7918 C 0 0 0 0 0 0 -0.0931 12.6740 2.7530 C 0 0 0 0 0 0 0.6298 12.0531 3.7520 O 0 0 0 0 0 0 2.0344 12.2482 3.7908 C 0 0 0 0 0 0 2.5961 11.4219 4.9486 C 0 0 0 0 0 0 -3.3588 9.1559 6.7011 O 0 0 0 0 0 0 -0.0227 -0.4446 0.4279 H 0 0 0 0 0 0 1.0366 0.9374 0.1655 H 0 0 0 0 0 0 -0.5378 0.8702 -0.6243 H 0 0 0 0 0 0 -1.6621 0.9949 1.6238 H 0 0 0 0 0 0 -0.1011 1.0616 2.4067 H 0 0 0 0 0 0 0.4003 3.2214 1.2217 H 0 0 0 0 0 0 -1.1582 3.1574 0.4405 H 0 0 0 0 0 0 -2.2845 3.2430 2.6940 H 0 0 0 0 0 0 -0.7129 3.3425 3.4661 H 0 0 0 0 0 0 -2.5060 5.3410 4.0704 H 0 0 0 0 0 0 -1.6420 7.6167 2.4533 H 0 0 0 0 0 0 -2.8225 7.3351 5.1776 H 0 0 0 0 0 0 -3.3511 12.7979 1.6727 H 0 0 0 0 0 0 -2.3379 14.3267 0.0010 H 0 0 0 0 0 0 0.1014 14.8090 0.0752 H 0 0 0 0 0 0 1.5232 13.7849 1.7911 H 0 0 0 0 0 0 2.4910 11.9256 2.8537 H 0 0 0 0 0 0 2.2683 13.3029 3.9434 H 0 0 0 0 0 0 3.6774 11.5378 5.0225 H 0 0 0 0 0 0 2.1587 11.7333 5.8973 H 0 0 0 0 0 0 2.3804 10.3622 4.8106 H 0 0 0 0 0 0 -3.6058 9.7414 7.4018 H 0 0 0 0 0 0 1 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 2 0 0 0 5 7 1 0 0 0 7 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 39 1 0 0 0 10 16 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 27 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 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 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 24 25 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 26 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC04311273 > 13.6829 > 7.59519e-05 > 1 > ZINC04311273-1316 $$$$ ZINC04314082 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -0.2476 -4.8769 6.6814 C 0 0 0 0 0 0 0.0705 -3.5410 6.0883 C 0 0 0 0 0 0 -0.4627 -2.8876 4.9889 C 0 0 0 0 0 0 0.1710 -1.6943 4.8422 N 0 0 0 0 0 0 0.2767 -0.5284 4.1064 C 0 0 0 0 0 0 1.2570 0.1775 4.7017 C 0 0 0 0 0 0 1.8056 -0.4653 5.8149 N 0 0 0 0 0 0 1.1063 -1.5756 5.8311 C 0 0 0 0 0 0 1.0663 -2.6849 6.6034 N 0 0 0 0 0 0 1.9918 -2.8114 7.7189 C 0 0 0 0 0 0 3.1675 -3.6931 7.3400 C 0 0 0 0 0 0 3.2256 -5.0345 7.7690 C 0 0 0 0 0 0 4.3152 -5.8502 7.4055 C 0 0 0 0 0 0 5.3644 -5.3322 6.6056 C 0 0 0 0 0 0 5.2965 -3.9899 6.1834 C 0 0 0 0 0 0 4.2088 -3.1731 6.5458 C 0 0 0 0 0 0 6.4647 -6.0571 6.2034 O 0 0 0 0 0 0 6.5623 -7.4119 6.6165 C 0 0 0 0 0 0 1.5856 1.4343 4.1370 N 0 0 0 0 0 0 0.9331 1.9061 3.0242 C 0 0 0 0 0 0 1.2444 3.0003 2.5413 O 0 0 0 0 0 0 -0.0699 1.1352 2.4653 N 0 0 0 0 0 0 -0.4573 -0.0863 2.9390 C 0 0 0 0 0 0 -1.3473 -0.7835 2.4516 O 0 0 0 0 0 0 -0.7674 1.6525 1.2650 C 0 0 0 0 0 0 -0.0698 1.2210 -0.0407 C 0 0 0 0 0 0 -0.7783 1.7581 -1.2898 C 0 0 0 0 0 0 -0.0908 1.3109 -2.4386 O 0 0 0 0 0 0 2.6503 2.2331 4.7510 C 0 0 0 0 0 0 -1.5515 -3.4274 4.1079 C 0 0 0 0 0 0 0.3467 -5.6584 6.2072 H 0 0 0 0 0 0 -0.0402 -4.8998 7.7508 H 0 0 0 0 0 0 -1.3003 -5.1269 6.5511 H 0 0 0 0 0 0 2.3517 -1.8282 8.0283 H 0 0 0 0 0 0 1.4596 -3.2268 8.5744 H 0 0 0 0 0 0 2.4343 -5.4462 8.3778 H 0 0 0 0 0 0 4.3228 -6.8714 7.7534 H 0 0 0 0 0 0 6.0900 -3.5837 5.5732 H 0 0 0 0 0 0 4.1747 -2.1460 6.2093 H 0 0 0 0 0 0 5.7302 -8.0055 6.2356 H 0 0 0 0 0 0 7.4822 -7.8427 6.2212 H 0 0 0 0 0 0 6.5999 -7.4954 7.7034 H 0 0 0 0 0 0 -0.8419 2.7410 1.2968 H 0 0 0 0 0 0 -1.8077 1.3218 1.2468 H 0 0 0 0 0 0 -0.0285 0.1318 -0.0935 H 0 0 0 0 0 0 0.9643 1.5699 -0.0393 H 0 0 0 0 0 0 -1.8113 1.4086 -1.3266 H 0 0 0 0 0 0 -0.7988 2.8490 -1.2802 H 0 0 0 0 0 0 -0.5185 1.6557 -3.2086 H 0 0 0 0 0 0 2.2706 3.2119 5.0467 H 0 0 0 0 0 0 3.0730 1.7650 5.6397 H 0 0 0 0 0 0 3.4649 2.3866 4.0421 H 0 0 0 0 0 0 -1.2393 -3.4370 3.0630 H 0 0 0 0 0 0 -1.8324 -4.4473 4.3677 H 0 0 0 0 0 0 -2.4488 -2.8110 4.1709 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 30 1 0 0 0 4 8 1 0 0 0 4 5 1 0 0 0 5 23 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 19 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 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 17 18 1 0 0 0 18 40 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 19 20 1 0 0 0 19 29 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 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04314082 > 19.5346 > 0.000125343 > 1 > ZINC04314082-1317 $$$$ ZINC04316729 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -5.9286 -12.0372 0.5193 C 0 0 0 0 0 0 -6.6585 -10.7075 0.2972 C 0 0 0 0 0 0 -5.6928 -9.5447 0.0255 C 0 0 0 0 0 0 -6.4212 -8.2116 -0.1974 C 0 0 0 0 0 0 -5.4546 -7.0742 -0.4649 C 0 0 0 0 0 0 -5.0609 -6.7740 -1.7841 C 0 0 0 0 0 0 -4.1609 -5.7206 -2.0354 C 0 0 0 0 0 0 -3.6469 -4.9487 -0.9657 C 0 0 0 0 0 0 -4.0357 -5.2636 0.3540 C 0 0 0 0 0 0 -4.9358 -6.3170 0.6041 C 0 0 0 0 0 0 -2.7212 -3.8831 -1.1328 N 0 0 0 0 0 0 -2.4172 -3.1723 -2.2342 C 0 0 0 0 0 0 -2.9255 -3.3460 -3.3391 O 0 0 0 0 0 0 -1.3573 -2.0852 -2.0687 C 0 0 0 0 0 0 -1.4158 -1.2303 -0.4600 S 0 0 0 0 0 0 -0.0408 -0.0736 -0.5708 C 0 0 0 0 0 0 0.2298 0.8621 0.5358 C 0 0 0 0 0 0 1.2472 1.6895 0.4117 C 0 0 0 0 0 0 2.0434 1.6824 -0.7251 N 0 0 0 0 0 0 2.8149 2.3300 -0.7905 H 0 0 0 0 0 0 1.7983 0.8221 -1.7458 C 0 0 0 0 0 0 2.5247 0.8452 -2.7343 O 0 0 0 0 0 0 0.7088 -0.0682 -1.6189 N 0 0 0 0 0 0 1.4431 2.6025 1.5844 C 0 0 0 0 0 0 0.2836 2.1690 2.5305 C 0 0 0 0 0 0 -0.5087 1.0217 1.8326 C 0 0 0 0 0 0 -6.6376 -12.8436 0.7091 H 0 0 0 0 0 0 -5.3380 -12.3147 -0.3545 H 0 0 0 0 0 0 -5.2547 -11.9806 1.3747 H 0 0 0 0 0 0 -7.2678 -10.4815 1.1734 H 0 0 0 0 0 0 -7.3500 -10.8131 -0.5398 H 0 0 0 0 0 0 -5.0840 -9.7734 -0.8505 H 0 0 0 0 0 0 -5.0004 -9.4422 0.8622 H 0 0 0 0 0 0 -7.0298 -7.9650 0.6736 H 0 0 0 0 0 0 -7.1119 -8.2968 -1.0376 H 0 0 0 0 0 0 -5.4439 -7.3529 -2.6120 H 0 0 0 0 0 0 -3.8746 -5.5301 -3.0588 H 0 0 0 0 0 0 -3.6518 -4.6967 1.1893 H 0 0 0 0 0 0 -5.2253 -6.5434 1.6200 H 0 0 0 0 0 0 -2.2655 -3.5636 -0.2927 H 0 0 0 0 0 0 -1.4782 -1.3486 -2.8641 H 0 0 0 0 0 0 -0.3755 -2.5397 -2.2037 H 0 0 0 0 0 0 2.4218 2.4441 2.0388 H 0 0 0 0 0 0 1.3538 3.6464 1.2811 H 0 0 0 0 0 0 0.6798 1.8316 3.4892 H 0 0 0 0 0 0 -0.3736 3.0142 2.7391 H 0 0 0 0 0 0 -1.5486 1.2942 1.6490 H 0 0 0 0 0 0 -0.4790 0.0948 2.4063 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 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 23 2 0 0 0 16 17 1 0 0 0 17 26 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 21 1 0 0 0 21 22 2 0 0 0 21 23 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 > ZINC04316729 > -2.52706 > 0.00013039 > 1 > ZINC04316729-1318 $$$$ ZINC04316729 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -8.3067 -10.1950 -1.9031 C 0 0 0 0 0 0 -6.9172 -10.3679 -1.2788 C 0 0 0 0 0 0 -6.2645 -9.0261 -0.9155 C 0 0 0 0 0 0 -4.8728 -9.1962 -0.2899 C 0 0 0 0 0 0 -4.2423 -7.8631 0.0634 C 0 0 0 0 0 0 -4.4523 -7.2944 1.3353 C 0 0 0 0 0 0 -3.8712 -6.0548 1.6652 C 0 0 0 0 0 0 -3.0666 -5.3688 0.7235 C 0 0 0 0 0 0 -2.8697 -5.9399 -0.5520 C 0 0 0 0 0 0 -3.4510 -7.1795 -0.8808 C 0 0 0 0 0 0 -2.4548 -4.1092 0.9685 N 0 0 0 0 0 0 -2.2765 -3.4365 2.1192 C 0 0 0 0 0 0 -2.6354 -3.8330 3.2248 O 0 0 0 0 0 0 -1.5657 -2.0883 2.0198 C 0 0 0 0 0 0 -0.9666 -1.6516 0.3541 S 0 0 0 0 0 0 -0.1989 -0.0763 0.5363 C 0 0 0 0 0 0 0.3923 0.5854 -0.5412 C 0 0 0 0 0 0 0.9633 1.8096 -0.2787 C 0 0 0 0 0 0 0.9711 2.3716 0.9349 N 0 0 0 0 0 0 -0.0806 1.5657 3.6691 H 0 0 0 0 0 0 0.3798 1.6554 1.8840 C 0 0 0 0 0 0 0.3659 2.1858 3.1194 O 0 0 0 0 0 0 -0.2058 0.4679 1.7681 N 0 0 0 0 0 0 1.5704 2.4225 -1.5071 C 0 0 0 0 0 0 1.1491 1.4483 -2.6418 C 0 0 0 0 0 0 0.5265 0.1868 -1.9844 C 0 0 0 0 0 0 -8.7457 -11.1621 -2.1501 H 0 0 0 0 0 0 -8.9873 -9.6877 -1.2186 H 0 0 0 0 0 0 -8.2575 -9.6094 -2.8217 H 0 0 0 0 0 0 -6.2761 -10.9117 -1.9740 H 0 0 0 0 0 0 -6.9997 -10.9892 -0.3858 H 0 0 0 0 0 0 -6.9078 -8.4837 -0.2211 H 0 0 0 0 0 0 -6.1851 -8.4052 -1.8090 H 0 0 0 0 0 0 -4.2147 -9.7314 -0.9757 H 0 0 0 0 0 0 -4.9379 -9.8089 0.6105 H 0 0 0 0 0 0 -5.0642 -7.8040 2.0655 H 0 0 0 0 0 0 -4.0656 -5.6501 2.6466 H 0 0 0 0 0 0 -2.2667 -5.4340 -1.2916 H 0 0 0 0 0 0 -3.2889 -7.6027 -1.8614 H 0 0 0 0 0 0 -2.0513 -3.6462 0.1672 H 0 0 0 0 0 0 -0.7197 -2.0926 2.7075 H 0 0 0 0 0 0 -2.2497 -1.3121 2.3635 H 0 0 0 0 0 0 1.1965 3.4341 -1.6665 H 0 0 0 0 0 0 2.6538 2.4628 -1.3925 H 0 0 0 0 0 0 0.3856 1.9356 -3.2496 H 0 0 0 0 0 0 1.9764 1.2052 -3.3092 H 0 0 0 0 0 0 1.1880 -0.6769 -2.0653 H 0 0 0 0 0 0 -0.4413 -0.0712 -2.4170 H 0 0 0 0 0 0 1 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 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 11 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 39 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 23 2 0 0 0 16 17 1 0 0 0 17 26 1 0 0 0 17 18 2 0 0 0 18 24 1 0 0 0 18 19 1 0 0 0 19 21 2 0 0 0 20 22 1 0 0 0 21 22 1 0 0 0 21 23 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 > ZINC04316729 > -128.29 > 9.96792e-05 > 1 > ZINC04316729-1319 $$$$ ZINC04316996 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.0882 1.4202 14.7071 C 0 0 0 0 0 0 -2.2708 1.1504 13.2126 C 0 0 0 0 0 0 -2.6723 2.3599 12.5865 O 0 0 0 0 0 0 -2.9048 2.3491 11.2286 C 0 0 0 0 0 0 -3.3135 3.5618 10.6422 C 0 0 0 0 0 0 -3.5748 3.6490 9.2616 C 0 0 0 0 0 0 -3.4346 2.5088 8.4357 C 0 0 0 0 0 0 -3.0167 1.2944 9.0189 C 0 0 0 0 0 0 -2.7564 1.2103 10.4004 C 0 0 0 0 0 0 -3.6630 2.5077 7.0320 N 0 0 0 0 0 0 -4.2567 3.4282 6.2498 C 0 0 0 0 0 0 -4.7533 4.4749 6.6573 O 0 0 0 0 0 0 -4.3392 3.1021 4.7597 C 0 0 0 0 0 0 -2.9123 2.1630 4.1217 S 0 0 0 0 0 0 -3.3297 1.9081 2.3843 C 0 0 0 0 0 0 -2.3764 1.2169 1.4759 C 0 0 0 0 0 0 -2.7618 1.0768 0.1945 C 0 0 0 0 0 0 -3.9995 1.5650 -0.2148 N 0 0 0 0 0 0 -4.2672 1.4499 -1.1812 H 0 0 0 0 0 0 -4.8562 2.1853 0.6260 C 0 0 0 0 0 0 -5.9332 2.5868 0.1970 O 0 0 0 0 0 0 -4.4638 2.3394 1.9637 N 0 0 0 0 0 0 -1.9222 0.4116 -0.8825 C 0 0 0 0 0 0 -0.4552 0.2540 -0.4420 C 0 0 0 0 0 0 -0.3537 -0.2550 1.0060 C 0 0 0 0 0 0 -1.0370 0.7092 1.9967 C 0 0 0 0 0 0 -3.0185 1.7687 15.1561 H 0 0 0 0 0 0 -1.7787 0.5171 15.2330 H 0 0 0 0 0 0 -1.3289 2.1842 14.8749 H 0 0 0 0 0 0 -3.0275 0.3775 13.0692 H 0 0 0 0 0 0 -1.3312 0.7947 12.7867 H 0 0 0 0 0 0 -3.4267 4.4397 11.2612 H 0 0 0 0 0 0 -3.8751 4.6066 8.8648 H 0 0 0 0 0 0 -2.8950 0.4090 8.4126 H 0 0 0 0 0 0 -2.4433 0.2587 10.8007 H 0 0 0 0 0 0 -3.3430 1.6898 6.5377 H 0 0 0 0 0 0 -4.4270 4.0338 4.1992 H 0 0 0 0 0 0 -5.2551 2.5377 4.5829 H 0 0 0 0 0 0 -1.9823 0.9734 -1.8155 H 0 0 0 0 0 0 -2.3485 -0.5737 -1.0756 H 0 0 0 0 0 0 0.0528 1.2164 -0.5202 H 0 0 0 0 0 0 0.0654 -0.4233 -1.1200 H 0 0 0 0 0 0 -0.8231 -1.2379 1.0722 H 0 0 0 0 0 0 0.6911 -0.3963 1.2858 H 0 0 0 0 0 0 -1.1657 0.2101 2.9575 H 0 0 0 0 0 0 -0.3972 1.5754 2.1694 H 0 0 0 0 0 0 1 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 11 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 13 38 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 2 0 0 0 20 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 > ZINC04316996 > -19.9301 > 0.000115782 > 1 > ZINC04316996-1320 $$$$ ZINC04316996 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 -2.9078 3.7494 14.4052 C 0 0 0 0 0 0 -2.9290 3.6060 12.8825 C 0 0 0 0 0 0 -2.8086 2.2279 12.5622 O 0 0 0 0 0 0 -2.8123 1.8612 11.2342 C 0 0 0 0 0 0 -2.7019 0.4864 10.9523 C 0 0 0 0 0 0 -2.6967 0.0155 9.6256 C 0 0 0 0 0 0 -2.8085 0.9235 8.5465 C 0 0 0 0 0 0 -2.9103 2.3023 8.8251 C 0 0 0 0 0 0 -2.9156 2.7703 10.1534 C 0 0 0 0 0 0 -2.7978 0.5382 7.1783 N 0 0 0 0 0 0 -2.9415 -0.6745 6.6150 C 0 0 0 0 0 0 -3.1237 -1.7173 7.2375 O 0 0 0 0 0 0 -2.8800 -0.7319 5.0900 C 0 0 0 0 0 0 -2.7307 0.8865 4.2623 S 0 0 0 0 0 0 -2.6825 0.5354 2.5318 C 0 0 0 0 0 0 -2.5786 1.5562 1.5725 C 0 0 0 0 0 0 -2.5758 1.1221 0.2336 C 0 0 0 0 0 0 -2.6519 -0.1780 -0.0850 N 0 0 0 0 0 0 -2.8726 -2.8085 1.4078 H 0 0 0 0 0 0 -2.7378 -1.0346 0.9162 C 0 0 0 0 0 0 -2.8148 -2.3378 0.5948 O 0 0 0 0 0 0 -2.7599 -0.7650 2.2078 N 0 0 0 0 0 0 -2.4721 2.0943 -0.9283 C 0 0 0 0 0 0 -2.8101 3.5388 -0.5285 C 0 0 0 0 0 0 -2.1007 3.9406 0.7714 C 0 0 0 0 0 0 -2.5060 3.0335 1.9453 C 0 0 0 0 0 0 -1.9773 3.3613 14.8199 H 0 0 0 0 0 0 -2.9980 4.7944 14.7012 H 0 0 0 0 0 0 -3.7319 3.1989 14.8595 H 0 0 0 0 0 0 -2.1024 4.1714 12.4494 H 0 0 0 0 0 0 -3.8639 4.0084 12.4892 H 0 0 0 0 0 0 -2.6181 -0.2179 11.7668 H 0 0 0 0 0 0 -2.5994 -1.0474 9.4665 H 0 0 0 0 0 0 -2.9906 3.0180 8.0203 H 0 0 0 0 0 0 -2.9997 3.8333 10.3162 H 0 0 0 0 0 0 -2.7055 1.2835 6.5035 H 0 0 0 0 0 0 -3.7788 -1.2312 4.7273 H 0 0 0 0 0 0 -2.0328 -1.3551 4.8030 H 0 0 0 0 0 0 -3.1248 1.7664 -1.7383 H 0 0 0 0 0 0 -1.4520 2.0450 -1.3100 H 0 0 0 0 0 0 -3.8874 3.6252 -0.3816 H 0 0 0 0 0 0 -2.5505 4.2210 -1.3381 H 0 0 0 0 0 0 -1.0226 3.8708 0.6173 H 0 0 0 0 0 0 -2.3046 4.9839 1.0172 H 0 0 0 0 0 0 -1.8080 3.1770 2.7714 H 0 0 0 0 0 0 -3.4897 3.3297 2.3125 H 0 0 0 0 0 0 1 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 11 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 13 38 1 0 0 0 14 15 1 0 0 0 15 22 2 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 16 17 2 0 0 0 17 23 1 0 0 0 17 18 1 0 0 0 18 20 2 0 0 0 19 21 1 0 0 0 20 21 1 0 0 0 20 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 > ZINC04316996 > -140.716 > 9.07909e-05 > 1 > ZINC04316996-1321 $$$$ ZINC04317194 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -4.8194 4.0174 -12.1319 C 0 0 0 0 0 0 -5.9031 4.4268 -11.3110 O 0 0 0 0 0 0 -5.6181 5.1506 -10.1738 C 0 0 0 0 0 0 -6.7117 5.5422 -9.3764 C 0 0 0 0 0 0 -6.5166 6.2834 -8.1954 C 0 0 0 0 0 0 -5.2144 6.6453 -7.7945 C 0 0 0 0 0 0 -4.1132 6.2575 -8.5850 C 0 0 0 0 0 0 -4.3109 5.5157 -9.7658 C 0 0 0 0 0 0 -4.9985 7.4439 -6.5183 C 0 0 0 0 0 0 -4.6189 6.5806 -5.3254 C 0 0 0 0 0 0 -5.7474 5.9920 -4.4999 C 0 0 0 0 0 0 -6.9397 6.1983 -4.7300 O 0 0 0 0 0 0 -5.3287 5.2250 -3.4752 N 0 0 0 0 0 0 -6.0585 4.8208 -2.9183 H 0 0 0 0 0 0 -3.9838 4.9944 -3.1794 C 0 0 0 0 0 0 -3.0194 5.5171 -3.8832 N 0 0 0 0 0 0 -3.3854 6.3667 -5.0381 N 0 0 0 0 0 0 -3.8010 4.1741 -2.0816 N 0 0 0 0 0 0 -2.4753 3.7995 -1.6064 C 0 0 0 0 0 0 -2.5325 2.8943 -0.3684 C 0 0 0 0 0 0 -1.1477 2.5127 0.1175 C 0 0 0 0 0 0 -0.5488 1.3156 -0.3178 C 0 0 0 0 0 0 0.7358 0.9645 0.1347 C 0 0 0 0 0 0 1.4422 1.8075 1.0286 C 0 0 0 0 0 0 0.8459 3.0138 1.4642 C 0 0 0 0 0 0 -0.4500 3.3580 1.0034 C 0 0 0 0 0 0 1.5796 3.7968 2.3317 O 0 0 0 0 0 0 1.0458 5.0490 2.7328 C 0 0 0 0 0 0 2.7029 1.5219 1.5112 O 0 0 0 0 0 0 3.3446 0.3351 1.0709 C 0 0 0 0 0 0 -4.2679 4.8745 -12.5207 H 0 0 0 0 0 0 -4.1357 3.3614 -11.5913 H 0 0 0 0 0 0 -5.2053 3.4597 -12.9851 H 0 0 0 0 0 0 -7.7124 5.2671 -9.6755 H 0 0 0 0 0 0 -7.3711 6.5654 -7.5961 H 0 0 0 0 0 0 -3.1094 6.5216 -8.2824 H 0 0 0 0 0 0 -3.4406 5.2371 -10.3393 H 0 0 0 0 0 0 -5.8946 8.0207 -6.2862 H 0 0 0 0 0 0 -4.2102 8.1776 -6.6887 H 0 0 0 0 0 0 -4.5642 3.7709 -1.5634 H 0 0 0 0 0 0 -1.9101 4.7053 -1.3787 H 0 0 0 0 0 0 -1.9389 3.2938 -2.4116 H 0 0 0 0 0 0 -3.0925 1.9847 -0.5903 H 0 0 0 0 0 0 -3.0626 3.3952 0.4429 H 0 0 0 0 0 0 -1.0683 0.6606 -1.0024 H 0 0 0 0 0 0 1.1602 0.0389 -0.2212 H 0 0 0 0 0 0 -0.9274 4.2725 1.3186 H 0 0 0 0 0 0 1.7612 5.5513 3.3838 H 0 0 0 0 0 0 0.8674 5.7000 1.8758 H 0 0 0 0 0 0 0.1196 4.9255 3.2951 H 0 0 0 0 0 0 4.3296 0.2680 1.5325 H 0 0 0 0 0 0 2.7831 -0.5533 1.3626 H 0 0 0 0 0 0 3.4873 0.3365 -0.0105 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 17 2 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 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 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 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04317194 > 34.7654 > 4.28067e-05 > 1 > ZINC04317194-1322 $$$$ ZINC04317194 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -2.7586 5.4051 -11.6657 C 0 0 0 0 0 0 -3.6940 4.5339 -11.0477 O 0 0 0 0 0 0 -4.3428 4.9757 -9.9153 C 0 0 0 0 0 0 -5.2802 4.0988 -9.3348 C 0 0 0 0 0 0 -5.9908 4.4645 -8.1757 C 0 0 0 0 0 0 -5.7689 5.7212 -7.5763 C 0 0 0 0 0 0 -4.8341 6.6069 -8.1511 C 0 0 0 0 0 0 -4.1248 6.2389 -9.3111 C 0 0 0 0 0 0 -6.5366 6.1209 -6.3212 C 0 0 0 0 0 0 -5.8801 5.7336 -5.0137 C 0 0 0 0 0 0 -6.5677 6.1162 -3.7196 C 0 0 0 0 0 0 -7.6327 6.7297 -3.7656 O 0 0 0 0 0 0 -5.9583 5.7538 -2.5044 N 0 0 0 0 0 0 -3.3490 4.2642 -3.7583 H 0 0 0 0 0 0 -4.8387 5.1107 -2.5579 C 0 0 0 0 0 0 -4.2225 4.7694 -3.7635 N 0 0 0 0 0 0 -4.7517 5.0853 -4.9621 N 0 0 0 0 0 0 -4.2060 4.7344 -1.3957 N 0 0 0 0 0 0 -2.9386 4.0272 -1.2837 C 0 0 0 0 0 0 -2.5414 3.7821 0.1784 C 0 0 0 0 0 0 -1.2182 3.0489 0.2783 C 0 0 0 0 0 0 -1.1905 1.6428 0.3347 C 0 0 0 0 0 0 0.0389 0.9646 0.4170 C 0 0 0 0 0 0 1.2600 1.6836 0.4434 C 0 0 0 0 0 0 1.2361 3.0967 0.3871 C 0 0 0 0 0 0 -0.0082 3.7711 0.3044 C 0 0 0 0 0 0 2.4541 3.7442 0.4145 O 0 0 0 0 0 0 2.4710 5.1631 0.3946 C 0 0 0 0 0 0 2.4986 1.0809 0.5213 O 0 0 0 0 0 0 2.5608 -0.3351 0.5950 C 0 0 0 0 0 0 -3.2328 6.3309 -11.9942 H 0 0 0 0 0 0 -1.9302 5.6399 -10.9961 H 0 0 0 0 0 0 -2.3416 4.9181 -12.5471 H 0 0 0 0 0 0 -5.4546 3.1336 -9.7871 H 0 0 0 0 0 0 -6.7032 3.7740 -7.7480 H 0 0 0 0 0 0 -4.6542 7.5729 -7.7018 H 0 0 0 0 0 0 -3.4178 6.9452 -9.7175 H 0 0 0 0 0 0 -7.5333 5.6804 -6.3625 H 0 0 0 0 0 0 -6.6945 7.1999 -6.3341 H 0 0 0 0 0 0 -4.6647 4.9847 -0.5304 H 0 0 0 0 0 0 -2.1599 4.6080 -1.7811 H 0 0 0 0 0 0 -3.0139 3.0719 -1.8058 H 0 0 0 0 0 0 -3.3101 3.1995 0.6889 H 0 0 0 0 0 0 -2.4634 4.7286 0.7159 H 0 0 0 0 0 0 -2.1099 1.0751 0.3141 H 0 0 0 0 0 0 0.0189 -0.1132 0.4584 H 0 0 0 0 0 0 -0.0542 4.8479 0.2577 H 0 0 0 0 0 0 3.5035 5.5096 0.4389 H 0 0 0 0 0 0 2.0319 5.5543 -0.5240 H 0 0 0 0 0 0 1.9468 5.5807 1.2553 H 0 0 0 0 0 0 3.6038 -0.6450 0.6583 H 0 0 0 0 0 0 2.0513 -0.7112 1.4830 H 0 0 0 0 0 0 2.1329 -0.7999 -0.2942 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 11 1 0 0 0 10 17 2 0 0 0 11 13 1 0 0 0 11 12 2 0 0 0 13 15 2 0 0 0 14 16 1 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 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 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 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04317194 > 35.7326 > 0.000152886 > 1 > ZINC04317194-1323 $$$$ ZINC04317194 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -6.3171 4.0323 -11.9887 C 0 0 0 0 0 0 -6.8521 5.1476 -11.2911 O 0 0 0 0 0 0 -6.1524 5.6345 -10.2096 C 0 0 0 0 0 0 -6.7070 6.7423 -9.5389 C 0 0 0 0 0 0 -6.0645 7.3076 -8.4212 C 0 0 0 0 0 0 -4.8499 6.7636 -7.9557 C 0 0 0 0 0 0 -4.2833 5.6586 -8.6229 C 0 0 0 0 0 0 -4.9285 5.0956 -9.7409 C 0 0 0 0 0 0 -4.1632 7.3503 -6.7329 C 0 0 0 0 0 0 -3.9975 6.3557 -5.5924 C 0 0 0 0 0 0 -5.0640 5.5812 -5.0713 C 0 0 0 0 0 0 -6.3213 5.6371 -5.6007 O 0 0 0 0 0 0 -4.8529 4.7494 -4.0327 N 0 0 0 0 0 0 -6.3067 5.8974 -6.5117 H 0 0 0 0 0 0 -3.6081 4.7202 -3.5695 C 0 0 0 0 0 0 -2.5608 5.4208 -4.0254 N 0 0 0 0 0 0 -2.7577 6.2581 -5.0544 N 0 0 0 0 0 0 -3.4045 3.8709 -2.5162 N 0 0 0 0 0 0 -2.1497 3.6382 -1.8186 C 0 0 0 0 0 0 -2.3066 2.6311 -0.6717 C 0 0 0 0 0 0 -0.9966 2.3934 0.0542 C 0 0 0 0 0 0 -0.1556 1.3330 -0.3311 C 0 0 0 0 0 0 1.0600 1.1165 0.3423 C 0 0 0 0 0 0 1.4536 1.9596 1.4116 C 0 0 0 0 0 0 0.6124 3.0284 1.7998 C 0 0 0 0 0 0 -0.6114 3.2373 1.1149 C 0 0 0 0 0 0 1.0460 3.8184 2.8450 O 0 0 0 0 0 0 0.2432 4.9198 3.2403 C 0 0 0 0 0 0 2.6314 1.8022 2.1134 O 0 0 0 0 0 0 3.5047 0.7468 1.7429 C 0 0 0 0 0 0 -5.3395 4.2604 -12.4154 H 0 0 0 0 0 0 -6.2348 3.1587 -11.3407 H 0 0 0 0 0 0 -6.9821 3.7701 -12.8116 H 0 0 0 0 0 0 -7.6378 7.1625 -9.8925 H 0 0 0 0 0 0 -6.5132 8.1601 -7.9303 H 0 0 0 0 0 0 -3.3503 5.2339 -8.2776 H 0 0 0 0 0 0 -4.4629 4.2491 -10.2223 H 0 0 0 0 0 0 -4.7254 8.2057 -6.3569 H 0 0 0 0 0 0 -3.1875 7.7333 -7.0362 H 0 0 0 0 0 0 -4.2320 3.3782 -2.2251 H 0 0 0 0 0 0 -1.7780 4.5897 -1.4350 H 0 0 0 0 0 0 -1.4091 3.2793 -2.5352 H 0 0 0 0 0 0 -2.6789 1.6790 -1.0528 H 0 0 0 0 0 0 -3.0471 2.9870 0.0460 H 0 0 0 0 0 0 -0.4370 0.6814 -1.1459 H 0 0 0 0 0 0 1.6761 0.2932 0.0171 H 0 0 0 0 0 0 -1.2722 4.0451 1.3876 H 0 0 0 0 0 0 0.7327 5.4435 4.0613 H 0 0 0 0 0 0 0.1149 5.6329 2.4249 H 0 0 0 0 0 0 -0.7350 4.5930 3.5952 H 0 0 0 0 0 0 4.3830 0.7655 2.3879 H 0 0 0 0 0 0 3.0277 -0.2266 1.8642 H 0 0 0 0 0 0 3.8495 0.8572 0.7140 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 11 2 0 0 0 10 17 1 0 0 0 11 13 1 0 0 0 11 12 1 0 0 0 12 14 1 0 0 0 13 15 2 0 0 0 15 18 1 0 0 0 15 16 1 0 0 0 16 17 2 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 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 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 29 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 47 1 0 0 0 27 28 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04317194 > -7.27641 > 8.48846e-05 > 1 > ZINC04317194-1324 $$$$ ZINC04317641 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.7674 0.9031 -2.9035 C 0 0 0 0 0 0 -0.3808 -0.0505 -3.2439 C 0 0 0 0 0 0 -0.5489 -0.9656 -2.1744 O 0 0 0 0 0 0 -1.4652 -1.9460 -2.2653 C 0 0 0 0 0 0 -2.1854 -2.0776 -3.2577 O 0 0 0 0 0 0 -1.5227 -2.8368 -1.0597 C 0 0 0 0 0 0 -2.6732 -3.4764 -0.7209 C 0 0 0 0 0 0 -2.7097 -4.2917 0.4121 N 0 0 0 0 0 0 -3.5818 -4.7419 0.6501 H 0 0 0 0 0 0 -1.6502 -4.4947 1.2177 C 0 0 0 0 0 0 -1.7726 -5.2114 2.2057 O 0 0 0 0 0 0 -0.4483 -3.8741 0.8720 N 0 0 0 0 0 0 -0.3432 -3.1183 -0.1623 C 0 0 0 0 0 0 1.3224 -2.4668 -0.4695 S 0 0 0 0 0 0 2.2981 -3.0529 0.9564 C 0 0 0 0 0 0 3.7619 -2.6158 0.9305 C 0 0 0 0 0 0 4.3438 -2.4277 1.9957 O 0 0 0 0 0 0 4.3272 -2.4921 -0.2848 N 0 0 0 0 0 0 5.6464 -2.1083 -0.6527 C 0 0 0 0 0 0 5.9949 -2.2455 -2.0131 C 0 0 0 0 0 0 7.2766 -1.8799 -2.4667 C 0 0 0 0 0 0 8.2321 -1.3654 -1.5656 C 0 0 0 0 0 0 7.8862 -1.2203 -0.2065 C 0 0 0 0 0 0 6.6047 -1.5856 0.2489 C 0 0 0 0 0 0 9.6210 -0.9685 -2.0472 C 0 0 0 0 0 0 10.3899 -2.1762 -2.6032 C 0 0 0 0 0 0 9.5568 0.1817 -3.0629 C 0 0 0 0 0 0 -4.0265 -3.3980 -1.4175 C 0 0 0 0 0 0 0.5551 1.4620 -1.9918 H 0 0 0 0 0 0 1.6991 0.3572 -2.7533 H 0 0 0 0 0 0 0.9259 1.6219 -3.7074 H 0 0 0 0 0 0 -0.1599 -0.5906 -4.1658 H 0 0 0 0 0 0 -1.3044 0.5083 -3.4021 H 0 0 0 0 0 0 1.8392 -2.6838 1.8745 H 0 0 0 0 0 0 2.2656 -4.1418 0.9987 H 0 0 0 0 0 0 3.7090 -2.7096 -1.0502 H 0 0 0 0 0 0 5.2837 -2.6372 -2.7253 H 0 0 0 0 0 0 7.5240 -1.9967 -3.5114 H 0 0 0 0 0 0 8.6014 -0.8257 0.5005 H 0 0 0 0 0 0 6.3853 -1.4481 1.2965 H 0 0 0 0 0 0 10.1793 -0.6031 -1.1838 H 0 0 0 0 0 0 9.9009 -2.5980 -3.4814 H 0 0 0 0 0 0 11.4038 -1.8979 -2.8914 H 0 0 0 0 0 0 10.4662 -2.9661 -1.8551 H 0 0 0 0 0 0 9.0484 1.0477 -2.6376 H 0 0 0 0 0 0 10.5564 0.5004 -3.3592 H 0 0 0 0 0 0 9.0204 -0.1065 -3.9671 H 0 0 0 0 0 0 -3.9680 -3.8402 -2.4128 H 0 0 0 0 0 0 -4.8066 -3.9256 -0.8678 H 0 0 0 0 0 0 -4.3434 -2.3598 -1.5234 H 0 0 0 0 0 0 1 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 13 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 28 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 13 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 25 26 1 0 0 0 25 27 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 27 45 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 28 50 1 0 0 0 M END > ZINC04317641 > -1.56212 > 0.000115954 > 1 > ZINC04317641-1325 $$$$ ZINC04317641 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 2.4269 -1.0403 -4.4992 C 0 0 0 0 0 0 1.7319 -2.3973 -4.3195 C 0 0 0 0 0 0 1.3855 -2.6210 -2.9581 O 0 0 0 0 0 0 0.2269 -2.1379 -2.4630 C 0 0 0 0 0 0 -0.5683 -1.4649 -3.1181 O 0 0 0 0 0 0 0.0492 -2.4368 -1.0168 C 0 0 0 0 0 0 -0.3348 -1.4367 -0.0951 C 0 0 0 0 0 0 -0.4835 -1.7017 1.2158 N 0 0 0 0 0 0 -0.1793 -4.1034 3.0414 H 0 0 0 0 0 0 -0.2660 -2.9411 1.6124 C 0 0 0 0 0 0 -0.3968 -3.1945 2.9257 O 0 0 0 0 0 0 0.0754 -3.9687 0.8634 N 0 0 0 0 0 0 0.2297 -3.7155 -0.4480 C 0 0 0 0 0 0 0.6365 -5.1660 -1.3828 S 0 0 0 0 0 0 1.9557 -5.9484 -0.4060 C 0 0 0 0 0 0 3.0986 -4.9904 -0.0676 C 0 0 0 0 0 0 3.6424 -5.0651 1.0312 O 0 0 0 0 0 0 3.4572 -4.1311 -1.0376 N 0 0 0 0 0 0 4.4235 -3.0933 -1.0002 C 0 0 0 0 0 0 4.9586 -2.6569 -2.2293 C 0 0 0 0 0 0 5.8908 -1.6028 -2.2686 C 0 0 0 0 0 0 6.2953 -0.9638 -1.0774 C 0 0 0 0 0 0 5.7548 -1.3937 0.1525 C 0 0 0 0 0 0 4.8228 -2.4483 0.1934 C 0 0 0 0 0 0 7.3004 0.1791 -1.1116 C 0 0 0 0 0 0 8.6607 -0.2837 -1.6543 C 0 0 0 0 0 0 6.7552 1.3830 -1.8943 C 0 0 0 0 0 0 -0.5817 0.0126 -0.4816 C 0 0 0 0 0 0 1.7587 -0.2175 -4.2434 H 0 0 0 0 0 0 3.3115 -0.9594 -3.8683 H 0 0 0 0 0 0 2.7399 -0.9006 -5.5338 H 0 0 0 0 0 0 2.4073 -3.1943 -4.6303 H 0 0 0 0 0 0 0.8525 -2.4692 -4.9617 H 0 0 0 0 0 0 1.5250 -6.3257 0.5221 H 0 0 0 0 0 0 2.3519 -6.8063 -0.9478 H 0 0 0 0 0 0 2.9631 -4.2424 -1.9104 H 0 0 0 0 0 0 4.6619 -3.1293 -3.1539 H 0 0 0 0 0 0 6.2945 -1.2851 -3.2185 H 0 0 0 0 0 0 6.0476 -0.9158 1.0760 H 0 0 0 0 0 0 4.4176 -2.7414 1.1509 H 0 0 0 0 0 0 7.4612 0.5102 -0.0843 H 0 0 0 0 0 0 8.5904 -0.6229 -2.6878 H 0 0 0 0 0 0 9.3926 0.5235 -1.6204 H 0 0 0 0 0 0 9.0549 -1.1094 -1.0607 H 0 0 0 0 0 0 5.8126 1.7286 -1.4685 H 0 0 0 0 0 0 7.4544 2.2191 -1.8657 H 0 0 0 0 0 0 6.5762 1.1377 -2.9411 H 0 0 0 0 0 0 -1.4767 0.0938 -1.0984 H 0 0 0 0 0 0 -0.7264 0.6373 0.4006 H 0 0 0 0 0 0 0.2644 0.4152 -1.0384 H 0 0 0 0 0 0 1 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 13 2 0 0 0 6 7 1 0 0 0 7 28 1 0 0 0 7 8 2 0 0 0 8 10 1 0 0 0 9 11 1 0 0 0 10 11 1 0 0 0 10 12 2 0 0 0 12 13 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 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 25 27 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 27 45 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 28 50 1 0 0 0 M END > ZINC04317641 > -141.504 > 0.000142345 > 1 > ZINC04317641-1326 $$$$ ZINC04317959 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 3.1585 -1.1808 4.4603 C 0 0 0 0 0 0 2.0734 -0.3768 5.0240 N 0 0 0 0 0 0 1.1663 0.2839 4.1524 C 0 0 0 0 0 0 0.1680 1.0244 4.6923 C 0 0 0 0 0 0 -0.0093 1.1616 6.1373 C 0 0 0 0 0 0 -0.9097 1.8250 6.6463 O 0 0 0 0 0 0 0.9092 0.4905 6.8569 N 0 0 0 0 0 0 0.8312 0.5518 7.8576 H 0 0 0 0 0 0 1.9335 -0.2657 6.3820 C 0 0 0 0 0 0 2.6939 -0.8198 7.1736 O 0 0 0 0 0 0 -0.5727 1.5612 3.6422 N 0 0 0 0 0 0 0.0430 1.0793 2.5359 C 0 0 0 0 0 0 1.1050 0.3079 2.7638 N 0 0 0 0 0 0 -0.4310 1.3784 1.2709 N 0 0 0 0 0 0 0.0501 0.9761 -0.0375 C 0 0 0 0 0 0 -0.7888 1.5814 -1.1706 C 0 0 0 0 0 0 -0.2866 1.1609 -2.5560 C 0 0 0 0 0 0 -1.1137 1.7661 -3.5351 O 0 0 0 0 0 0 -0.7276 1.4324 -4.8577 C 0 0 0 0 0 0 -1.7423 2.4281 3.7213 C 0 0 0 0 0 0 -3.0374 1.6170 3.8757 C 0 0 0 0 0 0 -4.2777 2.5071 4.0018 C 0 0 0 0 0 0 -5.4194 1.6676 4.0823 O 0 0 0 0 0 0 -6.6587 2.2585 4.1983 C 0 0 0 0 0 0 -6.8753 3.6583 4.2615 C 0 0 0 0 0 0 -8.1818 4.1727 4.3796 C 0 0 0 0 0 0 -9.2840 3.2994 4.4361 C 0 0 0 0 0 0 -9.0778 1.9088 4.3747 C 0 0 0 0 0 0 -7.7716 1.3957 4.2567 C 0 0 0 0 0 0 4.1257 -0.8054 4.7969 H 0 0 0 0 0 0 3.0678 -2.2194 4.7806 H 0 0 0 0 0 0 3.1617 -1.1699 3.3703 H 0 0 0 0 0 0 -1.2648 1.9437 1.2528 H 0 0 0 0 0 0 0.0349 -0.1134 -0.0936 H 0 0 0 0 0 0 1.0936 1.2801 -0.1330 H 0 0 0 0 0 0 -1.8307 1.2763 -1.0650 H 0 0 0 0 0 0 -0.7715 2.6699 -1.1039 H 0 0 0 0 0 0 0.7495 1.4754 -2.6925 H 0 0 0 0 0 0 -0.3197 0.0745 -2.6546 H 0 0 0 0 0 0 0.2902 1.7637 -5.0682 H 0 0 0 0 0 0 -0.7880 0.3565 -5.0278 H 0 0 0 0 0 0 -1.3935 1.9221 -5.5684 H 0 0 0 0 0 0 -1.6179 3.1153 4.5582 H 0 0 0 0 0 0 -1.7869 3.0554 2.8310 H 0 0 0 0 0 0 -3.1570 0.9493 3.0216 H 0 0 0 0 0 0 -2.9696 0.9785 4.7576 H 0 0 0 0 0 0 -4.1975 3.1274 4.8961 H 0 0 0 0 0 0 -4.3545 3.1629 3.1330 H 0 0 0 0 0 0 -6.0568 4.3601 4.2230 H 0 0 0 0 0 0 -8.3380 5.2406 4.4279 H 0 0 0 0 0 0 -10.2855 3.6950 4.5271 H 0 0 0 0 0 0 -9.9201 1.2338 4.4184 H 0 0 0 0 0 0 -7.6183 0.3275 4.2105 H 0 0 0 0 0 0 1 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 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 20 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 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 19 40 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 1 0 0 0 22 47 1 0 0 0 22 48 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 49 1 0 0 0 26 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04317959 > -36.7943 > 0.000104974 > 1 > ZINC04317959-1327 $$$$ ZINC04319342 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 10.3025 11.8396 4.8228 C 0 0 0 0 0 0 8.9265 11.1655 4.7789 C 0 0 0 0 0 0 8.6092 10.5710 3.4016 C 0 0 0 0 0 0 7.3279 9.9687 3.4401 O 0 0 0 0 0 0 6.8404 9.3800 2.3322 C 0 0 0 0 0 0 7.4516 9.3297 1.2633 O 0 0 0 0 0 0 5.4827 8.7938 2.5318 C 0 0 0 0 0 0 4.8444 8.1425 1.4532 C 0 0 0 0 0 0 3.5629 7.5799 1.6097 C 0 0 0 0 0 0 2.8890 7.6605 2.8461 C 0 0 0 0 0 0 3.5275 8.3049 3.9322 C 0 0 0 0 0 0 4.8096 8.8672 3.7742 C 0 0 0 0 0 0 1.6047 7.0569 2.9226 N 0 0 0 0 0 0 0.6531 7.1437 3.8700 C 0 0 0 0 0 0 0.7464 7.8144 4.8949 O 0 0 0 0 0 0 -0.6294 6.3440 3.6187 C 0 0 0 0 0 0 -0.5945 5.7487 2.3224 O 0 0 0 0 0 0 -1.6177 4.9813 1.9266 C 0 0 0 0 0 0 -2.6214 4.7430 2.5957 O 0 0 0 0 0 0 -1.4202 4.4260 0.5064 C 0 0 0 0 0 0 -2.6518 3.6072 0.0174 C 0 0 0 0 0 0 -2.4234 2.7882 -1.2777 C 0 0 1 0 0 0 -3.2671 2.1105 -1.4122 H 0 0 0 0 0 0 -2.2640 3.6389 -2.5634 C 0 0 0 0 0 0 -0.9405 4.4382 -2.6593 C 0 0 0 0 0 0 0.3002 3.6442 -2.1805 C 0 0 0 0 0 0 0.0794 2.7991 -0.9004 C 0 0 1 0 0 0 0.9298 2.1277 -0.7774 H 0 0 0 0 0 0 -0.0881 3.6270 0.3989 C 0 0 0 0 0 0 -1.1676 1.9503 -1.0949 C 0 0 0 0 0 0 -1.1600 0.7226 -1.0995 O 0 0 0 0 0 0 10.3648 12.6565 4.1029 H 0 0 0 0 0 0 10.5019 12.2530 5.8118 H 0 0 0 0 0 0 11.0974 11.1292 4.5934 H 0 0 0 0 0 0 8.1585 11.8921 5.0470 H 0 0 0 0 0 0 8.8844 10.3788 5.5331 H 0 0 0 0 0 0 9.3587 9.8265 3.1286 H 0 0 0 0 0 0 8.6273 11.3513 2.6390 H 0 0 0 0 0 0 5.3403 8.0723 0.4948 H 0 0 0 0 0 0 3.1033 7.0893 0.7643 H 0 0 0 0 0 0 3.0602 8.3788 4.9025 H 0 0 0 0 0 0 5.2670 9.3539 4.6235 H 0 0 0 0 0 0 1.3248 6.4957 2.1327 H 0 0 0 0 0 0 -1.4871 7.0133 3.7086 H 0 0 0 0 0 0 -0.7212 5.5786 4.3915 H 0 0 0 0 0 0 -1.3399 5.3123 -0.1158 H 0 0 0 0 0 0 -3.5049 4.2734 -0.1148 H 0 0 0 0 0 0 -2.9512 2.9054 0.7988 H 0 0 0 0 0 0 -3.1133 4.3137 -2.6741 H 0 0 0 0 0 0 -2.3169 2.9632 -3.4190 H 0 0 0 0 0 0 -1.0251 5.3710 -2.1074 H 0 0 0 0 0 0 -0.7873 4.7542 -3.6922 H 0 0 0 0 0 0 0.5998 2.9655 -2.9812 H 0 0 0 0 0 0 1.1437 4.3214 -2.0438 H 0 0 0 0 0 0 0.7601 4.3040 0.5030 H 0 0 0 0 0 0 -0.0190 2.9398 1.2448 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 3 37 1 0 0 0 3 38 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 39 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 12 42 1 0 0 0 13 14 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 16 45 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 30 31 2 0 0 0 M END > ZINC04319342 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > 14.2145 > 0.000124685 > 1 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > ZINC04319342-1328 $$$$ ZINC04319536 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 2.0637 2.5676 -2.9472 C 0 0 0 0 0 0 2.7367 1.8623 -1.7523 C 0 0 0 0 0 0 4.2639 1.9974 -1.9353 C 0 0 0 0 0 0 2.3861 0.3624 -1.7795 C 0 0 0 0 0 0 2.2334 2.4800 -0.4351 C 0 0 0 0 0 0 0.8465 2.4947 -0.1582 C 0 0 0 0 0 0 0.3474 3.0791 1.0213 C 0 0 0 0 0 0 1.2249 3.6685 1.9531 C 0 0 0 0 0 0 2.6169 3.6117 1.7107 C 0 0 0 0 0 0 3.1130 3.0344 0.5261 C 0 0 0 0 0 0 0.6681 4.3653 3.1618 C 0 0 0 0 0 0 -0.3650 3.9695 3.6980 O 0 0 0 0 0 0 1.3459 5.4780 3.4662 N 0 0 0 0 0 0 1.0293 6.4864 4.2914 C 0 0 0 0 0 0 0.0774 6.5008 5.0680 O 0 0 0 0 0 0 1.9443 7.7225 4.2233 C 0 0 0 0 0 0 2.2696 8.0700 2.8689 O 0 0 0 0 0 0 3.2868 7.4687 2.2251 C 0 0 0 0 0 0 3.9837 6.5806 2.7140 O 0 0 0 0 0 0 3.3945 7.8744 0.7496 C 0 0 0 0 0 0 2.2374 7.2167 -0.0601 C 0 0 0 0 0 0 2.3945 7.2626 -1.6010 C 0 0 1 0 0 0 1.6595 6.5905 -2.0456 H 0 0 0 0 0 0 2.2159 8.6707 -2.2213 C 0 0 0 0 0 0 3.3554 9.6685 -1.9003 C 0 0 0 0 0 0 4.7689 9.0415 -1.9873 C 0 0 0 0 0 0 4.8911 7.6180 -1.3868 C 0 0 1 0 0 0 5.8467 7.1928 -1.6954 H 0 0 0 0 0 0 4.8001 7.5545 0.1576 C 0 0 0 0 0 0 3.7813 6.7514 -1.9612 C 0 0 0 0 0 0 3.9849 5.7454 -2.6349 O 0 0 0 0 0 0 2.2716 3.6382 -2.9373 H 0 0 0 0 0 0 2.4267 2.1752 -3.8975 H 0 0 0 0 0 0 0.9810 2.4458 -2.9462 H 0 0 0 0 0 0 4.8145 1.4786 -1.1501 H 0 0 0 0 0 0 4.5881 1.5689 -2.8842 H 0 0 0 0 0 0 4.5760 3.0430 -1.9377 H 0 0 0 0 0 0 1.3106 0.1927 -1.7273 H 0 0 0 0 0 0 2.7426 -0.1142 -2.6931 H 0 0 0 0 0 0 2.8392 -0.1616 -0.9371 H 0 0 0 0 0 0 0.1465 2.0630 -0.8580 H 0 0 0 0 0 0 -0.7189 3.0942 1.2022 H 0 0 0 0 0 0 3.3236 4.0154 2.4214 H 0 0 0 0 0 0 4.1817 3.0339 0.3773 H 0 0 0 0 0 0 2.1835 5.6154 2.9240 H 0 0 0 0 0 0 1.4189 8.5662 4.6719 H 0 0 0 0 0 0 2.8356 7.5573 4.8317 H 0 0 0 0 0 0 3.2583 8.9524 0.7413 H 0 0 0 0 0 0 2.1502 6.1661 0.2252 H 0 0 0 0 0 0 1.2871 7.6725 0.2206 H 0 0 0 0 0 0 2.1569 8.5552 -3.3051 H 0 0 0 0 0 0 1.2568 9.0943 -1.9218 H 0 0 0 0 0 0 3.2952 10.5149 -2.5862 H 0 0 0 0 0 0 3.2000 10.1102 -0.9191 H 0 0 0 0 0 0 5.4987 9.7076 -1.5259 H 0 0 0 0 0 0 5.0521 8.9851 -3.0398 H 0 0 0 0 0 0 5.5418 8.2224 0.5966 H 0 0 0 0 0 0 5.1050 6.5484 0.4529 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 5 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 10 2 0 0 0 5 6 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 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 45 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 29 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 22 30 1 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 31 2 0 0 0 M END > ZINC04319536 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > -17.6417 > 0.000119576 > 1 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > 22_R_30_21_24_23 > 27_S_30_29_26_28 > ZINC04319536-1329 $$$$ ZINC04331802 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 0.1948 4.0836 -0.0848 C 0 0 0 0 0 0 0.3238 3.0698 -1.2334 C 0 0 0 0 0 0 0.6515 3.7709 -2.5556 C 0 0 0 0 0 0 1.3969 2.1696 -0.9770 O 0 0 0 0 0 0 1.2314 1.1285 -0.0867 C 0 0 0 0 0 0 0.0206 0.8129 0.5774 C 0 0 0 0 0 0 -0.0434 -0.2774 1.4677 C 0 0 0 0 0 0 1.0930 -1.0792 1.7129 C 0 0 0 0 0 0 2.3025 -0.7619 1.0506 C 0 0 0 0 0 0 2.3638 0.3291 0.1620 C 0 0 0 0 0 0 0.9873 -2.2269 2.6588 C 0 0 0 0 0 0 -0.0189 -2.4754 3.3232 O 0 0 0 0 0 0 2.1002 -2.9750 2.6945 O 0 0 0 0 0 0 2.1687 -4.0959 3.5681 C 0 0 0 0 0 0 3.4990 -4.8180 3.3559 C 0 0 0 0 0 0 4.0596 -5.3760 4.2980 O 0 0 0 0 0 0 4.0029 -4.8136 2.1138 N 0 0 0 0 0 0 5.2623 -5.3823 1.8373 N 0 0 0 0 0 0 5.4311 -6.6649 1.5254 C 0 0 0 0 0 0 4.5593 -7.5157 1.3476 O 0 0 0 0 0 0 6.9342 -6.8906 1.3784 C 0 0 0 0 0 0 7.3172 -7.3629 -0.0426 C 0 0 0 0 0 0 8.8373 -7.5655 -0.1835 C 0 0 0 0 0 0 9.3712 -8.5367 0.8832 C 0 0 0 0 0 0 8.9960 -8.0786 2.3029 C 0 0 0 0 0 0 7.4758 -7.8747 2.4397 C 0 0 0 0 0 0 7.3987 -5.5294 1.6298 N 0 0 0 0 0 0 6.3992 -4.6851 1.8994 C 0 0 0 0 0 0 6.5131 -3.4845 2.1297 O 0 0 0 0 0 0 1.1223 4.6407 0.0495 H 0 0 0 0 0 0 -0.6002 4.8022 -0.2838 H 0 0 0 0 0 0 -0.0330 3.5980 0.8634 H 0 0 0 0 0 0 -0.6132 2.5318 -1.3792 H 0 0 0 0 0 0 0.7461 3.0463 -3.3647 H 0 0 0 0 0 0 -0.1304 4.4779 -2.8331 H 0 0 0 0 0 0 1.5924 4.3180 -2.4899 H 0 0 0 0 0 0 -0.8770 1.3917 0.4275 H 0 0 0 0 0 0 -0.9781 -0.4976 1.9647 H 0 0 0 0 0 0 3.1991 -1.3404 1.2189 H 0 0 0 0 0 0 3.2940 0.5621 -0.3355 H 0 0 0 0 0 0 2.0915 -3.7735 4.6081 H 0 0 0 0 0 0 1.3551 -4.7965 3.3716 H 0 0 0 0 0 0 3.6132 -4.3233 1.3259 H 0 0 0 0 0 0 6.8095 -8.3049 -0.2596 H 0 0 0 0 0 0 6.9653 -6.6539 -0.7938 H 0 0 0 0 0 0 9.3505 -6.6069 -0.0988 H 0 0 0 0 0 0 9.0684 -7.9472 -1.1788 H 0 0 0 0 0 0 10.4547 -8.6276 0.7956 H 0 0 0 0 0 0 8.9659 -9.5338 0.7036 H 0 0 0 0 0 0 9.5187 -7.1519 2.5421 H 0 0 0 0 0 0 9.3361 -8.8158 3.0312 H 0 0 0 0 0 0 7.2355 -7.5268 3.4462 H 0 0 0 0 0 0 6.9736 -8.8380 2.3301 H 0 0 0 0 0 0 8.3683 -5.2582 1.6207 H 0 0 0 0 0 0 1 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 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 11 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 14 15 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 28 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 44 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 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 28 29 2 0 0 0 M END > ZINC04331802 > -15.4084 > 0.000108371 > 1 > ZINC04331802-1330 $$$$ ZINC04331803 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 1.7792 4.3351 3.5166 C 0 0 0 0 0 0 3.0070 5.2500 3.5296 C 0 0 0 0 0 0 3.3490 5.5933 2.1969 O 0 0 0 0 0 0 4.4209 6.3713 1.9554 C 0 0 0 0 0 0 5.1147 6.8116 2.8758 O 0 0 0 0 0 0 4.6801 6.6062 0.5211 C 0 0 0 0 0 0 3.7131 6.4726 -0.5476 C 0 0 0 0 0 0 4.2521 6.7312 -1.7886 C 0 0 0 0 0 0 5.9400 7.1461 -1.6849 S 0 0 0 0 0 0 5.9200 6.9932 0.0440 C 0 0 0 0 0 0 7.1091 7.2531 0.7161 N 0 0 0 0 0 0 3.6583 6.6688 -3.1438 C 0 0 0 0 0 0 2.6923 5.9459 -3.3726 O 0 0 0 0 0 0 4.1783 7.4745 -4.0778 N 0 0 0 0 0 0 3.6831 7.5502 -5.4450 C 0 0 0 0 0 0 2.2626 6.1049 -0.3800 C 0 0 0 0 0 0 2.1012 4.7010 -0.3077 O 0 0 0 0 0 0 0.8988 4.1935 -0.0047 C 0 0 0 0 0 0 -0.0988 4.8848 0.2113 O 0 0 0 0 0 0 0.9046 2.7050 0.0894 C 0 0 0 0 0 0 -0.2833 2.0281 0.4431 C 0 0 0 0 0 0 -0.3085 0.6236 0.5530 C 0 0 0 0 0 0 0.8618 -0.1375 0.3120 C 0 0 0 0 0 0 2.0440 0.5402 -0.0435 C 0 0 0 0 0 0 2.0715 1.9439 -0.1550 C 0 0 0 0 0 0 0.9412 -1.5128 0.3923 O 0 0 0 0 0 0 -0.1978 -2.2739 0.7808 C 0 0 0 0 0 0 0.0536 -3.7073 0.3020 C 0 0 0 0 0 0 -0.3753 -2.2212 2.3070 C 0 0 0 0 0 0 0.9228 4.8320 3.0602 H 0 0 0 0 0 0 1.9765 3.4208 2.9559 H 0 0 0 0 0 0 1.4975 4.0497 4.5300 H 0 0 0 0 0 0 3.8463 4.7436 4.0086 H 0 0 0 0 0 0 2.7976 6.1542 4.1031 H 0 0 0 0 0 0 7.9685 7.5335 0.2651 H 0 0 0 0 0 0 7.1554 7.2461 1.7291 H 0 0 0 0 0 0 4.9594 8.0578 -3.8196 H 0 0 0 0 0 0 4.2663 8.2666 -6.0233 H 0 0 0 0 0 0 3.7517 6.5771 -5.9341 H 0 0 0 0 0 0 2.6386 7.8656 -5.4599 H 0 0 0 0 0 0 1.6576 6.4911 -1.2004 H 0 0 0 0 0 0 1.8542 6.5732 0.5163 H 0 0 0 0 0 0 -1.1881 2.5884 0.6334 H 0 0 0 0 0 0 -1.2420 0.1587 0.8273 H 0 0 0 0 0 0 2.9425 -0.0281 -0.2345 H 0 0 0 0 0 0 2.9991 2.4244 -0.4316 H 0 0 0 0 0 0 -1.0970 -1.9200 0.2758 H 0 0 0 0 0 0 0.9546 -4.1225 0.7543 H 0 0 0 0 0 0 -0.7817 -4.3609 0.5536 H 0 0 0 0 0 0 0.1834 -3.7361 -0.7801 H 0 0 0 0 0 0 0.5124 -2.5978 2.8157 H 0 0 0 0 0 0 -0.5473 -1.2058 2.6620 H 0 0 0 0 0 0 -1.2240 -2.8273 2.6238 H 0 0 0 0 0 0 1 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 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 16 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 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 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 16 42 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 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC04331803 > -2.76041 > 0.000129915 > 1 > ZINC04331803-1331 $$$$ ZINC04331857 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.6995 4.1572 1.9008 C 0 0 0 0 0 0 1.0340 2.8287 1.2149 C 0 0 0 0 0 0 -0.2254 2.0116 0.8780 C 0 0 0 0 0 0 0.0849 0.7307 0.2675 N 0 0 0 0 0 0 0.3258 -0.4439 0.9936 C 0 0 0 0 0 0 0.5972 -1.6482 0.3735 C 0 0 0 0 0 0 0.6270 -1.6865 -1.1035 C 0 0 0 0 0 0 0.8461 -2.6664 -1.8129 O 0 0 0 0 0 0 0.4045 -0.4829 -1.7516 N 0 0 0 0 0 0 0.4410 -0.4827 -2.7587 H 0 0 0 0 0 0 0.1502 0.7256 -1.1434 C 0 0 0 0 0 0 -0.0048 1.7227 -1.8450 O 0 0 0 0 0 0 0.8441 -2.9001 1.1791 C 0 0 0 0 0 0 1.1078 -2.8886 2.3893 O 0 0 0 0 0 0 0.7561 -4.2733 0.4936 C 0 0 0 0 0 0 0.7464 -5.3110 1.4631 O 0 0 0 0 0 0 0.6535 -6.5825 1.0613 C 0 0 0 0 0 0 0.5644 -6.9142 -0.1217 O 0 0 0 0 0 0 0.6649 -7.5529 2.1938 C 0 0 0 0 0 0 0.7800 -7.1318 3.5395 C 0 0 0 0 0 0 0.7874 -8.0764 4.5842 C 0 0 0 0 0 0 0.6824 -9.4554 4.3182 C 0 0 0 0 0 0 0.5656 -9.8780 2.9710 C 0 0 0 0 0 0 0.5583 -8.9352 1.9239 C 0 0 0 0 0 0 0.6965 -10.2962 5.4123 O 0 0 0 0 0 0 0.6514 -11.7078 5.2309 C 0 0 0 0 0 0 2.0377 -12.2356 4.8268 C 0 0 0 0 0 0 0.2011 -12.3035 6.5686 C 0 0 0 0 0 0 0.2732 -0.3065 2.3782 N 0 0 0 0 0 0 0.1681 3.9966 2.8392 H 0 0 0 0 0 0 1.6068 4.7190 2.1244 H 0 0 0 0 0 0 0.0728 4.7816 1.2630 H 0 0 0 0 0 0 1.6957 2.2474 1.8579 H 0 0 0 0 0 0 1.5945 3.0303 0.3008 H 0 0 0 0 0 0 -0.8970 2.5582 0.2126 H 0 0 0 0 0 0 -0.8293 1.8056 1.7612 H 0 0 0 0 0 0 -0.1531 -4.3258 -0.1071 H 0 0 0 0 0 0 1.6138 -4.4055 -0.1672 H 0 0 0 0 0 0 0.8646 -6.0832 3.7880 H 0 0 0 0 0 0 0.8757 -7.7404 5.6071 H 0 0 0 0 0 0 0.4829 -10.9205 2.7080 H 0 0 0 0 0 0 0.4697 -9.2813 0.9035 H 0 0 0 0 0 0 -0.0974 -11.9841 4.4883 H 0 0 0 0 0 0 2.7856 -11.9822 5.5785 H 0 0 0 0 0 0 2.0278 -13.3201 4.7181 H 0 0 0 0 0 0 2.3734 -11.8148 3.8797 H 0 0 0 0 0 0 -0.7801 -11.9214 6.8513 H 0 0 0 0 0 0 0.1313 -13.3900 6.5146 H 0 0 0 0 0 0 0.8977 -12.0499 7.3682 H 0 0 0 0 0 0 0.3463 0.6007 2.8144 H 0 0 0 0 0 0 0.5943 -1.0887 2.9474 H 0 0 0 0 0 0 1 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 11 1 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 13 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 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 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 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 1 0 0 0 26 27 1 0 0 0 26 28 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 28 47 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 > ZINC04331857 > 9.94803 > 7.2496e-05 > 1 > ZINC04331857-1332 $$$$ ZINC04332823 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 0.9232 3.7170 -0.4820 C 0 0 0 0 0 0 1.1644 2.2063 -0.3979 C 0 0 0 0 0 0 -0.1473 1.4107 -0.2809 C 0 0 0 0 0 0 0.0744 -0.0193 -0.1560 N 0 0 0 0 0 0 0.2683 -0.6769 1.0666 C 0 0 0 0 0 0 0.4550 -2.0436 1.1442 C 0 0 0 0 0 0 0.4433 -2.8261 -0.1095 C 0 0 0 0 0 0 0.5881 -4.0416 -0.2230 O 0 0 0 0 0 0 0.2716 -2.1051 -1.2794 N 0 0 0 0 0 0 0.2811 -2.6171 -2.1475 H 0 0 0 0 0 0 0.1017 -0.7419 -1.3693 C 0 0 0 0 0 0 -0.0157 -0.2299 -2.4803 O 0 0 0 0 0 0 0.6527 -2.7280 2.4746 C 0 0 0 0 0 0 0.9461 -2.1215 3.5142 O 0 0 0 0 0 0 0.4729 -4.2512 2.5788 C 0 0 0 0 0 0 0.4353 -4.6530 3.9404 O 0 0 0 0 0 0 0.2589 -5.9443 4.2381 C 0 0 0 0 0 0 0.1138 -6.8218 3.3860 O 0 0 0 0 0 0 0.2523 -6.2064 5.7064 C 0 0 0 0 0 0 0.4344 -5.1702 6.6531 C 0 0 0 0 0 0 0.4233 -5.4488 8.0345 C 0 0 0 0 0 0 0.2298 -6.7728 8.4993 C 0 0 0 0 0 0 0.0488 -7.8013 7.5550 C 0 0 0 0 0 0 0.0597 -7.5251 6.1739 C 0 0 0 0 0 0 0.2042 -7.1357 9.8279 O 0 0 0 0 0 0 0.4055 -6.1264 10.8074 C 0 0 0 0 0 0 0.3554 -6.7692 12.2036 C 0 0 0 0 0 0 1.4932 -7.7839 12.3993 C 0 0 0 0 0 0 0.3809 -5.7014 13.3074 C 0 0 0 0 0 0 0.2608 0.1456 2.1901 N 0 0 0 0 0 0 0.3156 3.9698 -1.3517 H 0 0 0 0 0 0 0.4089 4.0868 0.4055 H 0 0 0 0 0 0 1.8662 4.2573 -0.5693 H 0 0 0 0 0 0 1.8095 1.9909 0.4545 H 0 0 0 0 0 0 1.7106 1.8824 -1.2852 H 0 0 0 0 0 0 -0.8047 1.5855 -1.1351 H 0 0 0 0 0 0 -0.7381 1.7180 0.5816 H 0 0 0 0 0 0 -0.4541 -4.5456 2.0847 H 0 0 0 0 0 0 1.3036 -4.7508 2.0788 H 0 0 0 0 0 0 0.5857 -4.1490 6.3325 H 0 0 0 0 0 0 0.5660 -4.6256 8.7173 H 0 0 0 0 0 0 -0.0998 -8.8152 7.8968 H 0 0 0 0 0 0 -0.0814 -8.3353 5.4722 H 0 0 0 0 0 0 1.3672 -5.6324 10.6579 H 0 0 0 0 0 0 -0.3796 -5.3733 10.7210 H 0 0 0 0 0 0 -0.5909 -7.3062 12.2863 H 0 0 0 0 0 0 2.4703 -7.3070 12.3178 H 0 0 0 0 0 0 1.4339 -8.2609 13.3778 H 0 0 0 0 0 0 1.4484 -8.5738 11.6486 H 0 0 0 0 0 0 -0.4525 -5.0061 13.2019 H 0 0 0 0 0 0 0.3042 -6.1552 14.2960 H 0 0 0 0 0 0 1.3039 -5.1214 13.2782 H 0 0 0 0 0 0 0.3966 1.1421 2.1059 H 0 0 0 0 0 0 0.5528 -0.2589 3.0787 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 3 36 1 0 0 0 3 37 1 0 0 0 4 11 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 13 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 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 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 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 28 1 0 0 0 27 29 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 29 50 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04332823 > 14.5212 > 9.96855e-05 > 1 > ZINC04332823-1333 $$$$ ZINC04338546 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 1.4337 1.5951 3.5402 C 0 0 0 0 0 0 0.4324 1.4823 2.6544 C 0 0 0 0 0 0 0.5686 1.7575 1.1704 C 0 0 0 0 0 0 0.4756 0.5392 0.3835 N 0 0 0 0 0 0 -0.6012 -0.0397 -0.1738 C 0 0 0 0 0 0 -0.3574 -1.1757 -0.8193 N 0 0 0 0 0 0 1.0002 -1.3724 -0.6783 N 0 0 0 0 0 0 1.4439 -0.3327 0.0385 C 0 0 0 0 0 0 3.1250 -0.1089 0.5068 S 0 0 0 0 0 0 3.4328 -1.7881 1.1145 C 0 0 0 0 0 0 4.6181 -1.8192 2.0531 C 0 0 0 0 0 0 5.8424 -2.2450 1.6580 C 0 0 0 0 0 0 6.9599 -2.2443 2.5994 C 0 0 0 0 0 0 6.6601 -1.7940 3.8313 N 0 0 0 0 0 0 5.3855 -1.3646 4.1977 C 0 0 0 0 0 0 4.3948 -1.3793 3.3642 N 0 0 0 0 0 0 5.2922 -0.8887 5.6585 C 0 0 0 0 0 0 5.6555 -2.0436 6.6358 C 0 0 0 0 0 0 5.5658 -1.5631 8.1007 C 0 0 0 0 0 0 6.5497 -0.3956 8.3226 C 0 0 0 0 0 0 6.1793 0.7686 7.3803 C 0 0 0 0 0 0 6.2705 0.2947 5.9136 C 0 0 0 0 0 0 4.7439 1.2437 7.6838 C 0 0 0 0 0 0 3.7653 0.0725 7.4644 C 0 0 0 0 0 0 4.1288 -1.0935 8.4058 C 0 0 0 0 0 0 3.8527 -0.4030 5.9994 C 0 0 0 0 0 0 8.0976 -2.6174 2.3295 O 0 0 0 0 0 0 -1.8182 0.5401 -0.0410 O 0 0 0 0 0 0 1.2770 1.3837 4.5880 H 0 0 0 0 0 0 2.4257 1.8946 3.2327 H 0 0 0 0 0 0 -0.5456 1.1706 2.9945 H 0 0 0 0 0 0 1.5200 2.2455 0.9565 H 0 0 0 0 0 0 -0.2152 2.4477 0.8565 H 0 0 0 0 0 0 2.5529 -2.1461 1.6515 H 0 0 0 0 0 0 3.5833 -2.4599 0.2685 H 0 0 0 0 0 0 6.0086 -2.5776 0.6440 H 0 0 0 0 0 0 4.9827 -2.8894 6.4832 H 0 0 0 0 0 0 6.6612 -2.4205 6.4464 H 0 0 0 0 0 0 5.8249 -2.3862 8.7682 H 0 0 0 0 0 0 7.5745 -0.7217 8.1397 H 0 0 0 0 0 0 6.5156 -0.0655 9.3620 H 0 0 0 0 0 0 6.8730 1.5958 7.5374 H 0 0 0 0 0 0 7.3010 0.0111 5.6969 H 0 0 0 0 0 0 6.0388 1.1239 5.2426 H 0 0 0 0 0 0 4.6742 1.6079 8.7097 H 0 0 0 0 0 0 4.4786 2.0847 7.0415 H 0 0 0 0 0 0 2.7486 0.4057 7.6767 H 0 0 0 0 0 0 3.4251 -1.9173 8.2780 H 0 0 0 0 0 0 4.0460 -0.7789 9.4471 H 0 0 0 0 0 0 3.5614 0.4107 5.3335 H 0 0 0 0 0 0 3.1303 -1.2036 5.8311 H 0 0 0 0 0 0 7.4033 -1.7721 4.5087 H 0 0 0 0 0 0 -2.4202 -0.0181 -0.5088 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 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 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 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 2 0 0 0 14 52 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 22 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 25 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 22 1 0 0 0 21 23 1 0 0 0 21 42 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 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 28 53 1 0 0 0 M END > ZINC04338546 > -19.9185 > 0.000127043 > 1 > ZINC04338546-1334 $$$$ ZINC04338546 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 -0.6504 -0.2540 4.0379 C 0 0 0 0 0 0 -1.0514 -0.0568 2.7728 C 0 0 0 0 0 0 -0.4208 0.9393 1.8206 C 0 0 0 0 0 0 0.1941 0.2893 0.6744 N 0 0 0 0 0 0 -0.3135 0.0599 -0.5489 C 0 0 0 0 0 0 0.5058 -0.5645 -1.3879 N 0 0 0 0 0 0 1.6573 -0.7721 -0.6602 N 0 0 0 0 0 0 1.4227 -0.2537 0.5517 C 0 0 0 0 0 0 2.5818 -0.2605 1.8857 S 0 0 0 0 0 0 3.9196 -1.2414 1.1202 C 0 0 0 0 0 0 5.0878 -1.5202 2.0511 C 0 0 0 0 0 0 6.2087 -2.1635 1.6688 C 0 0 0 0 0 0 7.2876 -2.3864 2.6407 C 0 0 0 0 0 0 7.0945 -1.9095 3.9470 N 0 0 0 0 0 0 5.9873 -1.2950 4.2438 C 0 0 0 0 0 0 4.9547 -1.0678 3.3489 N 0 0 0 0 0 0 5.7108 -0.7464 5.6570 C 0 0 0 0 0 0 4.4336 -1.4063 6.2532 C 0 0 0 0 0 0 4.1368 -0.8462 7.6613 C 0 0 0 0 0 0 5.3255 -1.1424 8.5979 C 0 0 0 0 0 0 6.5932 -0.4676 8.0366 C 0 0 0 0 0 0 6.8944 -1.0259 6.6298 C 0 0 0 0 0 0 6.3771 1.0566 7.9502 C 0 0 0 0 0 0 5.1857 1.3473 7.0151 C 0 0 0 0 0 0 3.9128 0.6778 7.5739 C 0 0 0 0 0 0 5.4851 0.7925 5.6055 C 0 0 0 0 0 0 8.3182 -2.9706 2.3144 O 0 0 0 0 0 0 -1.5752 0.4586 -0.8371 O 0 0 0 0 0 0 -1.1413 -0.9803 4.6697 H 0 0 0 0 0 0 0.1721 0.3037 4.4623 H 0 0 0 0 0 0 -1.8776 -0.6348 2.3816 H 0 0 0 0 0 0 0.3323 1.5387 2.3331 H 0 0 0 0 0 0 -1.1858 1.6331 1.4703 H 0 0 0 0 0 0 3.5145 -2.1952 0.7783 H 0 0 0 0 0 0 4.2875 -0.7133 0.2391 H 0 0 0 0 0 0 6.3237 -2.5191 0.6553 H 0 0 0 0 0 0 3.5656 -1.2383 5.6151 H 0 0 0 0 0 0 4.5637 -2.4886 6.3056 H 0 0 0 0 0 0 3.2391 -1.3221 8.0579 H 0 0 0 0 0 0 5.4786 -2.2188 8.6875 H 0 0 0 0 0 0 5.1162 -0.7772 9.6042 H 0 0 0 0 0 0 7.4368 -0.6769 8.6956 H 0 0 0 0 0 0 7.0867 -2.0982 6.6957 H 0 0 0 0 0 0 7.8135 -0.5780 6.2481 H 0 0 0 0 0 0 6.1905 1.4694 8.9425 H 0 0 0 0 0 0 7.2787 1.5457 7.5788 H 0 0 0 0 0 0 5.0311 2.4252 6.9541 H 0 0 0 0 0 0 3.0558 0.9001 6.9369 H 0 0 0 0 0 0 3.6754 1.0816 8.5591 H 0 0 0 0 0 0 6.3682 1.2846 5.1943 H 0 0 0 0 0 0 4.6603 1.0503 4.9407 H 0 0 0 0 0 0 4.0996 -0.5824 3.5867 H 0 0 0 0 0 0 -1.7265 0.2064 -1.7354 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 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 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 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 36 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 27 2 0 0 0 14 15 2 0 0 0 15 17 1 0 0 0 15 16 1 0 0 0 16 52 1 0 0 0 17 22 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 25 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 22 1 0 0 0 21 23 1 0 0 0 21 42 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 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 28 53 1 0 0 0 M END > ZINC04338546 > -9.17895 > 0.000101967 > 1 > ZINC04338546-1335 $$$$ ZINC04338546 3D Structure written by MMmdl. 53 57 0 0 1 0 999 V2000 0.3411 2.2974 2.5538 C 0 0 0 0 0 0 -0.4441 1.5869 1.7300 C 0 0 0 0 0 0 -0.1011 1.2636 0.2900 C 0 0 0 0 0 0 0.1159 -0.1595 0.0882 N 0 0 0 0 0 0 -0.7568 -1.1104 -0.2868 C 0 0 0 0 0 0 -0.2480 -2.3350 -0.3748 N 0 0 0 0 0 0 1.0769 -2.1882 -0.0260 N 0 0 0 0 0 0 1.2408 -0.8870 0.2435 C 0 0 0 0 0 0 2.7664 -0.1664 0.7402 S 0 0 0 0 0 0 3.4843 -1.6276 1.5439 C 0 0 0 0 0 0 4.7301 -1.2211 2.2972 C 0 0 0 0 0 0 5.8859 -0.8014 1.6241 C 0 0 0 0 0 0 6.9529 -0.4059 2.4319 C 0 0 0 0 0 0 6.8752 -0.4391 3.7638 N 0 0 0 0 0 0 5.7517 -0.8900 4.3145 C 0 0 0 0 0 0 4.6631 -1.2459 3.6358 N 0 0 0 0 0 0 5.6164 -0.7648 5.8418 C 0 0 0 0 0 0 4.6494 -1.8442 6.4144 C 0 0 0 0 0 0 4.4994 -1.6964 7.9442 C 0 0 0 0 0 0 5.8720 -1.8899 8.6174 C 0 0 0 0 0 0 6.8472 -0.8240 8.0815 C 0 0 0 0 0 0 6.9877 -0.9752 6.5512 C 0 0 0 0 0 0 6.3109 0.5854 8.4110 C 0 0 0 0 0 0 4.9323 0.7766 7.7438 C 0 0 0 0 0 0 3.9514 -0.2912 8.2730 C 0 0 0 0 0 0 5.0740 0.6376 6.2112 C 0 0 0 0 0 0 8.1058 0.0367 1.8666 O 0 0 0 0 0 0 -2.0455 -0.7772 -0.5363 O 0 0 0 0 0 0 0.0434 2.4959 3.5733 H 0 0 0 0 0 0 1.2935 2.6893 2.2260 H 0 0 0 0 0 0 -1.3884 1.2058 2.0940 H 0 0 0 0 0 0 0.7910 1.8066 -0.0239 H 0 0 0 0 0 0 -0.9134 1.5969 -0.3568 H 0 0 0 0 0 0 2.7586 -2.0653 2.2312 H 0 0 0 0 0 0 3.7313 -2.3848 0.7996 H 0 0 0 0 0 0 5.9173 -0.7703 0.5463 H 0 0 0 0 0 0 3.6645 -1.7544 5.9546 H 0 0 0 0 0 0 5.0110 -2.8412 6.1606 H 0 0 0 0 0 0 3.8053 -2.4519 8.3142 H 0 0 0 0 0 0 6.2560 -2.8909 8.4158 H 0 0 0 0 0 0 5.7787 -1.8089 9.7012 H 0 0 0 0 0 0 7.8235 -0.9586 8.5488 H 0 0 0 0 0 0 7.3920 -1.9561 6.2991 H 0 0 0 0 0 0 7.7169 -0.2481 6.1910 H 0 0 0 0 0 0 6.2304 0.7165 9.4910 H 0 0 0 0 0 0 7.0093 1.3471 8.0611 H 0 0 0 0 0 0 4.5497 1.7699 7.9816 H 0 0 0 0 0 0 2.9660 -0.1548 7.8252 H 0 0 0 0 0 0 3.8166 -0.1805 9.3498 H 0 0 0 0 0 0 5.7442 1.4053 5.8219 H 0 0 0 0 0 0 4.1110 0.8000 5.7254 H 0 0 0 0 0 0 8.0470 0.0778 0.9290 H 0 0 0 0 0 0 -2.4778 -1.5815 -0.7798 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 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 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 34 1 0 0 0 10 35 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 36 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 17 1 0 0 0 15 16 2 0 0 0 17 22 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 25 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 22 1 0 0 0 21 23 1 0 0 0 21 42 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 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC04338546 > -113.366 > 0.000113583 > 1 > ZINC04338546-1336 $$$$ ZINC04341231 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.9047 4.4017 -3.6117 C 0 0 0 0 0 0 1.2893 4.7408 -2.2514 C 0 0 0 0 0 0 1.1377 3.5479 -1.5021 O 0 0 0 0 0 0 0.6085 3.6050 -0.2654 C 0 0 0 0 0 0 0.2914 4.6721 0.2664 O 0 0 0 0 0 0 0.4187 2.2820 0.3506 C 0 0 0 0 0 0 1.2447 1.1258 0.1003 C 0 0 0 0 0 0 0.8299 0.0229 0.7994 C 0 0 0 0 0 0 -0.5582 0.3606 1.7797 S 0 0 0 0 0 0 -0.6073 2.0310 1.2493 C 0 0 0 0 0 0 -1.5645 2.9188 1.6396 N 0 0 0 0 0 0 -2.5874 2.7831 2.4989 C 0 0 0 0 0 0 -2.7799 1.8113 3.2279 O 0 0 0 0 0 0 -3.5465 3.9751 2.5490 C 0 0 0 0 0 0 -3.8027 4.4396 1.2214 O 0 0 0 0 0 0 -4.8584 3.8376 0.5761 C 0 0 0 0 0 0 -6.1666 4.0143 1.0802 C 0 0 0 0 0 0 -7.2689 3.4123 0.4464 C 0 0 0 0 0 0 -7.0744 2.6338 -0.7079 C 0 0 0 0 0 0 -5.7771 2.4620 -1.2263 C 0 0 0 0 0 0 -4.6596 3.0573 -0.5953 C 0 0 0 0 0 0 -3.2941 2.8552 -1.1892 C 0 0 0 0 0 0 -2.4810 3.7627 -1.3238 O 0 0 0 0 0 0 -2.9914 1.6042 -1.5152 N 0 0 0 0 0 0 1.4594 -1.3313 0.7726 C 0 0 0 0 0 0 2.4728 -1.4877 -0.3796 C 0 0 1 0 0 0 1.9044 -1.6193 -1.3019 H 0 0 0 0 0 0 3.3143 -0.2051 -0.5470 C 0 0 0 0 0 0 2.4482 1.0435 -0.8080 C 0 0 0 0 0 0 3.3595 -2.7269 -0.1906 C 0 0 0 0 0 0 1.2662 3.7159 -4.1690 H 0 0 0 0 0 0 2.0332 5.3018 -4.2128 H 0 0 0 0 0 0 2.8823 3.9340 -3.4945 H 0 0 0 0 0 0 0.3170 5.2180 -2.3854 H 0 0 0 0 0 0 1.9286 5.4410 -1.7116 H 0 0 0 0 0 0 -1.5623 3.8056 1.1465 H 0 0 0 0 0 0 -4.4533 3.7018 3.0901 H 0 0 0 0 0 0 -3.0729 4.7778 3.1142 H 0 0 0 0 0 0 -6.3286 4.6222 1.9581 H 0 0 0 0 0 0 -8.2636 3.5549 0.8429 H 0 0 0 0 0 0 -7.9210 2.1779 -1.2011 H 0 0 0 0 0 0 -5.6443 1.8805 -2.1271 H 0 0 0 0 0 0 -3.6461 0.8689 -1.3070 H 0 0 0 0 0 0 -2.0656 1.4115 -1.8591 H 0 0 0 0 0 0 1.9618 -1.4912 1.7274 H 0 0 0 0 0 0 0.6895 -2.1007 0.7018 H 0 0 0 0 0 0 4.0432 -0.3205 -1.3499 H 0 0 0 0 0 0 3.8893 -0.0463 0.3667 H 0 0 0 0 0 0 2.1134 1.0275 -1.8458 H 0 0 0 0 0 0 3.0735 1.9307 -0.7037 H 0 0 0 0 0 0 3.9673 -2.6481 0.7115 H 0 0 0 0 0 0 2.7566 -3.6317 -0.1067 H 0 0 0 0 0 0 4.0355 -2.8606 -1.0357 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 10 2 0 0 0 6 7 1 0 0 0 7 29 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 10 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 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 2 0 0 0 22 24 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 27 1 0 0 0 26 28 1 0 0 0 26 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04341231 > 26_R_25_28_30_27 > 6.26864 > 9.06348e-05 > 1 > 26_R_25_28_30_27 > 26_R_25_28_30_27 > ZINC04341231-1337 $$$$ ZINC04345182 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 10.9665 -0.9315 -5.0771 C 0 0 0 0 0 0 9.7020 -0.7318 -5.8952 C 0 0 0 0 0 0 8.6908 0.0945 -5.5597 C 0 0 0 0 0 0 8.6028 1.0068 -4.3448 C 0 0 0 0 0 0 7.5985 0.5347 -3.3861 N 0 0 0 0 0 0 7.8860 -0.2106 -2.3039 C 0 0 0 0 0 0 8.9978 -0.5930 -1.9392 O 0 0 0 0 0 0 6.6039 -0.4412 -1.6818 C 0 0 0 0 0 0 6.3956 -1.1793 -0.5731 C 0 0 0 0 0 0 5.1448 -1.4265 0.0989 C 0 0 0 0 0 0 4.7632 -2.6179 0.7870 C 0 0 0 0 0 0 3.5159 -2.5723 1.2397 N 0 0 0 0 0 0 3.0300 -1.3568 0.8956 N 0 0 0 0 0 0 4.0121 -0.6699 0.2045 C 0 0 0 0 0 0 3.8613 0.5964 -0.2702 O 0 0 0 0 0 0 1.7013 -0.9881 1.2441 C 0 0 0 0 0 0 0.7071 -1.9847 1.3838 C 0 0 0 0 0 0 -0.6132 -1.6373 1.7312 C 0 0 0 0 0 0 -0.9528 -0.2885 1.9470 C 0 0 0 0 0 0 0.0301 0.7108 1.8184 C 0 0 0 0 0 0 1.3505 0.3627 1.4709 C 0 0 0 0 0 0 5.5797 -3.8628 1.0114 C 0 0 0 0 0 0 6.8527 -3.5520 1.5592 O 0 0 0 0 0 0 7.6471 -4.7032 1.7874 C 0 0 0 0 0 0 5.6714 0.1947 -2.4638 N 0 0 0 0 0 0 6.2771 0.7752 -3.4961 C 0 0 0 0 0 0 5.7118 1.4102 -4.3809 O 0 0 0 0 0 0 9.6530 -1.5533 -7.1681 C 0 0 0 0 0 0 11.1570 -1.9964 -4.9423 H 0 0 0 0 0 0 11.8224 -0.4988 -5.5952 H 0 0 0 0 0 0 10.9145 -0.4952 -4.0817 H 0 0 0 0 0 0 7.8306 0.1430 -6.2138 H 0 0 0 0 0 0 8.3301 2.0036 -4.6953 H 0 0 0 0 0 0 9.5678 1.1353 -3.8569 H 0 0 0 0 0 0 7.2799 -1.6112 -0.1206 H 0 0 0 0 0 0 4.7260 0.9755 -0.3096 H 0 0 0 0 0 0 0.9573 -3.0231 1.2216 H 0 0 0 0 0 0 -1.3637 -2.4077 1.8330 H 0 0 0 0 0 0 -1.9652 -0.0213 2.2144 H 0 0 0 0 0 0 -0.2269 1.7461 1.9888 H 0 0 0 0 0 0 2.0906 1.1437 1.3897 H 0 0 0 0 0 0 5.0537 -4.5452 1.6819 H 0 0 0 0 0 0 5.7080 -4.3883 0.0641 H 0 0 0 0 0 0 7.1687 -5.3802 2.4965 H 0 0 0 0 0 0 7.8366 -5.2440 0.8592 H 0 0 0 0 0 0 8.6095 -4.4066 2.2047 H 0 0 0 0 0 0 4.6747 0.1671 -2.3001 H 0 0 0 0 0 0 8.7371 -1.3732 -7.7320 H 0 0 0 0 0 0 10.4983 -1.3051 -7.8105 H 0 0 0 0 0 0 9.7012 -2.6173 -6.9349 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 3 2 0 0 0 2 28 1 0 0 0 3 4 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 26 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 25 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 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 21 1 0 0 0 20 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 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 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 M END > ZINC04345182 > 25.0335 > 5.94531e-05 > 1 > ZINC04345182-1338 $$$$ ZINC04345280 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -6.1730 2.4846 0.1005 C 0 0 0 0 0 0 -4.8972 1.6577 0.1538 C 0 0 0 0 0 0 -4.5961 0.8321 -0.9514 C 0 0 0 0 0 0 -3.4169 0.0665 -0.9756 C 0 0 0 0 0 0 -2.5247 0.1038 0.1155 C 0 0 0 0 0 0 -2.8113 0.9467 1.2089 C 0 0 0 0 0 0 -3.9962 1.7170 1.2562 C 0 0 0 0 0 0 -4.2451 2.5541 2.4504 N 0 3 0 0 0 0 -3.2740 3.0625 3.0010 O 0 0 0 0 0 0 -5.3951 2.6714 2.8609 O 0 5 0 0 0 0 -1.2450 -0.6853 0.1027 C 0 0 0 0 0 0 -0.1877 -0.0680 0.2218 O 0 0 0 0 0 0 -1.3034 -2.0378 -0.0194 N 0 0 0 0 0 0 -0.0608 -2.8217 -0.1751 C 0 0 0 0 0 0 0.4440 -3.4850 1.1306 C 0 0 0 0 0 0 0.7046 -2.4759 2.2713 C 0 0 0 0 0 0 1.2339 -3.1665 3.5389 C 0 0 0 0 0 0 2.4975 -3.9869 3.2427 C 0 0 0 0 0 0 2.2420 -5.0025 2.1198 C 0 0 0 0 0 0 1.7193 -4.3069 0.8527 C 0 0 0 0 0 0 -2.5489 -2.8180 0.1280 C 0 0 0 0 0 0 -3.0370 -3.4355 -1.1873 C 0 0 0 0 0 0 -2.6110 -3.0080 -2.2593 O 0 0 0 0 0 0 -3.9415 -4.4188 -1.0671 N 0 0 0 0 0 0 -4.5688 -5.1762 -2.0784 C 0 0 0 0 0 0 -4.3646 -5.0675 -3.4820 C 0 0 0 0 0 0 -5.2042 -6.0173 -3.9901 C 0 0 0 0 0 0 -5.8629 -6.6501 -2.9826 O 0 0 0 0 0 0 -5.4487 -6.1048 -1.7619 N 0 0 0 0 0 0 -5.5156 -6.4657 -5.3753 C 0 0 0 0 0 0 -6.9202 2.0781 0.7829 H 0 0 0 0 0 0 -5.9772 3.5210 0.3779 H 0 0 0 0 0 0 -6.6041 2.4909 -0.9009 H 0 0 0 0 0 0 -5.2639 0.7914 -1.8006 H 0 0 0 0 0 0 -3.1911 -0.5364 -1.8444 H 0 0 0 0 0 0 -2.1114 0.9994 2.0318 H 0 0 0 0 0 0 -0.2277 -3.5938 -0.9267 H 0 0 0 0 0 0 0.7343 -2.2051 -0.6003 H 0 0 0 0 0 0 -0.3140 -4.1867 1.4778 H 0 0 0 0 0 0 1.4210 -1.7225 1.9391 H 0 0 0 0 0 0 -0.2088 -1.9375 2.5236 H 0 0 0 0 0 0 0.4624 -3.8182 3.9510 H 0 0 0 0 0 0 1.4476 -2.4203 4.3051 H 0 0 0 0 0 0 2.8287 -4.5022 4.1451 H 0 0 0 0 0 0 3.3095 -3.3175 2.9544 H 0 0 0 0 0 0 1.5197 -5.7479 2.4554 H 0 0 0 0 0 0 3.1611 -5.5444 1.8938 H 0 0 0 0 0 0 1.5227 -5.0558 0.0843 H 0 0 0 0 0 0 2.4975 -3.6552 0.4519 H 0 0 0 0 0 0 -2.3708 -3.6246 0.8375 H 0 0 0 0 0 0 -3.3629 -2.2427 0.5686 H 0 0 0 0 0 0 -4.2255 -4.6712 -0.1352 H 0 0 0 0 0 0 -3.7103 -4.4034 -4.0271 H 0 0 0 0 0 0 -5.2790 -7.5224 -5.4993 H 0 0 0 0 0 0 -6.5743 -6.3281 -5.5948 H 0 0 0 0 0 0 -4.9402 -5.9003 -6.1080 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 11 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 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 14 38 1 0 0 0 15 20 1 0 0 0 15 16 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 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 25 29 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC04345280 > 7.16317 > 5.43104e-05 > 1 > ZINC04345280-1339 $$$$ ZINC04346915 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.2493 1.9236 1.3066 C 0 0 0 0 0 0 -5.7612 2.2761 1.2151 C 0 0 0 0 0 0 -5.0323 1.4572 0.1350 C 0 0 0 0 0 0 -3.6095 1.8045 0.0553 N 0 0 0 0 0 0 -2.6469 1.2137 0.7864 C 0 0 0 0 0 0 -2.7927 0.3126 1.6134 O 0 0 0 0 0 0 -1.4305 1.8740 0.3777 C 0 0 0 0 0 0 -0.1960 1.5983 0.8466 C 0 0 0 0 0 0 1.0771 2.1956 0.5027 C 0 0 0 0 0 0 2.3679 1.7484 0.9352 C 0 0 0 0 0 0 3.3603 2.4927 0.4574 N 0 0 0 0 0 0 2.7828 3.4258 -0.3211 N 0 0 0 0 0 0 1.4137 3.2680 -0.2831 C 0 0 0 0 0 0 0.5740 4.1201 -0.9349 O 0 0 0 0 0 0 3.5711 4.3825 -1.0042 C 0 0 0 0 0 0 3.2671 4.7469 -2.3336 C 0 0 0 0 0 0 4.0503 5.7062 -3.0056 C 0 0 0 0 0 0 5.1547 6.3129 -2.3569 C 0 0 0 0 0 0 5.4576 5.9346 -1.0340 C 0 0 0 0 0 0 4.6778 4.9745 -0.3613 C 0 0 0 0 0 0 5.9709 7.2590 -2.9359 O 0 0 0 0 0 0 5.7108 7.6393 -4.2791 C 0 0 0 0 0 0 2.7209 0.5851 1.8345 C 0 0 0 0 0 0 3.5766 -0.4531 1.0927 C 0 0 0 0 0 0 3.3910 1.0665 3.1303 C 0 0 0 0 0 0 -1.7952 2.7959 -0.5643 N 0 0 0 0 0 0 -3.1090 2.7591 -0.7544 C 0 0 0 0 0 0 -3.7349 3.4774 -1.5293 O 0 0 0 0 0 0 -7.7594 2.1171 0.3624 H 0 0 0 0 0 0 -7.3909 0.8714 1.5556 H 0 0 0 0 0 0 -7.7428 2.5161 2.0775 H 0 0 0 0 0 0 -5.2941 2.1065 2.1866 H 0 0 0 0 0 0 -5.6591 3.3417 1.0032 H 0 0 0 0 0 0 -5.5037 1.6195 -0.8362 H 0 0 0 0 0 0 -5.1370 0.3906 0.3421 H 0 0 0 0 0 0 -0.1754 0.8205 1.5964 H 0 0 0 0 0 0 1.0940 4.8735 -1.1779 H 0 0 0 0 0 0 2.4459 4.2772 -2.8556 H 0 0 0 0 0 0 3.7881 5.9541 -4.0227 H 0 0 0 0 0 0 6.3018 6.3843 -0.5319 H 0 0 0 0 0 0 4.9279 4.6913 0.6513 H 0 0 0 0 0 0 5.7944 6.7892 -4.9576 H 0 0 0 0 0 0 4.7226 8.0895 -4.3819 H 0 0 0 0 0 0 6.4448 8.3823 -4.5908 H 0 0 0 0 0 0 1.8072 0.0727 2.1309 H 0 0 0 0 0 0 3.7958 -1.3118 1.7272 H 0 0 0 0 0 0 3.0621 -0.8188 0.2038 H 0 0 0 0 0 0 4.5270 -0.0251 0.7713 H 0 0 0 0 0 0 2.7462 1.7627 3.6672 H 0 0 0 0 0 0 3.6082 0.2323 3.7972 H 0 0 0 0 0 0 4.3304 1.5799 2.9219 H 0 0 0 0 0 0 -1.1266 3.4279 -0.9912 H 0 0 0 0 0 0 1 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 27 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 7 26 1 0 0 0 8 9 1 0 0 0 8 36 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 12 13 1 0 0 0 12 15 1 0 0 0 13 14 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 21 22 1 0 0 0 22 42 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 45 1 0 0 0 24 46 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 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 M END > ZINC04346915 > 4.35463 > 0.000118227 > 1 > ZINC04346915-1340 $$$$ ZINC04355343 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -7.7701 2.3510 2.7857 C 0 0 0 0 0 0 -7.1056 1.6866 1.5746 C 0 0 0 0 0 0 -5.6196 2.0481 1.4481 C 0 0 0 0 0 0 -4.9567 1.3787 0.2309 C 0 0 0 0 0 0 -3.5376 1.7332 0.1196 N 0 0 0 0 0 0 -2.5411 1.0497 0.7111 C 0 0 0 0 0 0 -2.6485 0.0469 1.4183 O 0 0 0 0 0 0 -1.3441 1.7586 0.3275 C 0 0 0 0 0 0 -0.0884 1.4262 0.6906 C 0 0 0 0 0 0 1.1673 2.0627 0.3577 C 0 0 0 0 0 0 2.4651 1.6175 0.7641 C 0 0 0 0 0 0 3.4479 2.3804 0.3026 N 0 0 0 0 0 0 2.8524 3.3455 -0.4241 N 0 0 0 0 0 0 1.4839 3.1778 -0.3750 C 0 0 0 0 0 0 0.6292 4.0513 -0.9772 O 0 0 0 0 0 0 3.6245 4.3373 -1.0749 C 0 0 0 0 0 0 3.3021 4.7536 -2.3845 C 0 0 0 0 0 0 4.0687 5.7476 -3.0244 C 0 0 0 0 0 0 5.1745 6.3377 -2.3629 C 0 0 0 0 0 0 5.4958 5.9077 -1.0604 C 0 0 0 0 0 0 4.7327 4.9127 -0.4198 C 0 0 0 0 0 0 5.9752 7.3150 -2.9107 O 0 0 0 0 0 0 5.6964 7.7486 -4.2340 C 0 0 0 0 0 0 2.8314 0.4210 1.5995 C 0 0 0 0 0 0 3.1995 -0.7849 0.7280 C 0 0 0 0 0 0 -1.7526 2.7987 -0.4605 N 0 0 0 0 0 0 -3.0747 2.7854 -0.5846 C 0 0 0 0 0 0 -3.7361 3.5960 -1.2278 O 0 0 0 0 0 0 -7.2905 2.0459 3.7163 H 0 0 0 0 0 0 -7.7141 3.4381 2.7200 H 0 0 0 0 0 0 -8.8234 2.0769 2.8504 H 0 0 0 0 0 0 -7.6335 1.9832 0.6672 H 0 0 0 0 0 0 -7.2138 0.6039 1.6542 H 0 0 0 0 0 0 -5.0973 1.7509 2.3590 H 0 0 0 0 0 0 -5.5172 3.1318 1.3704 H 0 0 0 0 0 0 -5.4792 1.6679 -0.6829 H 0 0 0 0 0 0 -5.0580 0.2941 0.3012 H 0 0 0 0 0 0 -0.0256 0.5490 1.3196 H 0 0 0 0 0 0 1.1449 4.8098 -1.2131 H 0 0 0 0 0 0 2.4796 4.2977 -2.9168 H 0 0 0 0 0 0 3.7929 6.0351 -4.0274 H 0 0 0 0 0 0 6.3413 6.3445 -0.5491 H 0 0 0 0 0 0 4.9969 4.5902 0.5773 H 0 0 0 0 0 0 5.7803 6.9285 -4.9483 H 0 0 0 0 0 0 4.7029 8.1929 -4.3070 H 0 0 0 0 0 0 6.4198 8.5112 -4.5222 H 0 0 0 0 0 0 3.6749 0.6668 2.2461 H 0 0 0 0 0 0 2.0149 0.1565 2.2706 H 0 0 0 0 0 0 4.0488 -0.5538 0.0838 H 0 0 0 0 0 0 3.4696 -1.6437 1.3422 H 0 0 0 0 0 0 2.3655 -1.0768 0.0894 H 0 0 0 0 0 0 -1.1002 3.4658 -0.8588 H 0 0 0 0 0 0 1 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 27 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 26 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 14 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 1 0 0 0 13 16 1 0 0 0 14 15 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 22 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 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 24 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 M END > ZINC04355343 > 7.63973 > 0.000106558 > 1 > ZINC04355343-1341 $$$$ ZINC04361012 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.4409 6.2920 1.3091 C 0 0 0 0 0 0 -1.0720 5.7835 -0.0002 C 0 0 0 0 0 0 -2.4679 5.2172 0.2347 C 0 0 0 0 0 0 -3.4254 5.8776 0.6367 O 0 0 0 0 0 0 -2.4557 3.9183 -0.0656 N 0 0 0 0 0 0 -1.2427 3.5162 -0.4631 C 0 0 0 0 0 0 -0.9203 2.3776 -0.7892 O 0 0 0 0 0 0 -0.4205 4.5693 -0.4555 N 0 0 0 0 0 0 -3.5907 3.0194 0.1370 C 0 0 0 0 0 0 -3.5718 2.4280 1.5472 C 0 0 0 0 0 0 -2.6984 2.7067 2.3716 O 0 0 0 0 0 0 -4.5925 1.6009 1.7575 O 0 0 0 0 0 0 -4.7249 0.9597 3.0212 C 0 0 0 0 0 0 -5.9534 0.0300 3.0230 C 0 0 0 0 0 0 -6.5317 -0.1889 1.9556 O 0 0 0 0 0 0 -6.3607 -0.5139 4.2038 N 0 0 0 0 0 0 -5.6330 -0.2851 5.4038 C 0 0 0 0 0 0 -4.4088 -0.9512 5.6357 C 0 0 0 0 0 0 -3.6991 -0.7241 6.8304 C 0 0 0 0 0 0 -4.2134 0.1590 7.7995 C 0 0 0 0 0 0 -5.4415 0.8119 7.5776 C 0 0 0 0 0 0 -6.1539 0.5875 6.3839 C 0 0 0 0 0 0 -7.5864 -1.3318 4.3379 C 0 0 0 0 0 0 -7.5095 -2.6736 3.5740 C 0 0 0 0 0 0 -8.7556 -3.5323 3.8480 C 0 0 0 0 0 0 -10.0453 -2.7670 3.5058 C 0 0 0 0 0 0 -10.1231 -1.4295 4.2617 C 0 0 0 0 0 0 -8.8822 -0.5632 3.9884 C 0 0 0 0 0 0 -1.0709 6.8603 -1.1009 C 0 0 0 0 0 0 0.6108 6.5448 1.1742 H 0 0 0 0 0 0 -0.9524 7.1869 1.6667 H 0 0 0 0 0 0 -0.5039 5.5459 2.1035 H 0 0 0 0 0 0 0.5531 4.5045 -0.7046 H 0 0 0 0 0 0 -4.5275 3.5569 -0.0130 H 0 0 0 0 0 0 -3.5607 2.2081 -0.5909 H 0 0 0 0 0 0 -3.8303 0.3719 3.2328 H 0 0 0 0 0 0 -4.8310 1.7152 3.8021 H 0 0 0 0 0 0 -4.0108 -1.6391 4.9028 H 0 0 0 0 0 0 -2.7604 -1.2301 7.0059 H 0 0 0 0 0 0 -3.6679 0.3319 8.7162 H 0 0 0 0 0 0 -5.8376 1.4845 8.3248 H 0 0 0 0 0 0 -7.0970 1.0905 6.2225 H 0 0 0 0 0 0 -7.6714 -1.5988 5.3934 H 0 0 0 0 0 0 -7.4279 -2.5047 2.4999 H 0 0 0 0 0 0 -6.6140 -3.2218 3.8692 H 0 0 0 0 0 0 -8.7735 -3.8308 4.8971 H 0 0 0 0 0 0 -8.7056 -4.4540 3.2669 H 0 0 0 0 0 0 -10.9158 -3.3798 3.7431 H 0 0 0 0 0 0 -10.0845 -2.5811 2.4312 H 0 0 0 0 0 0 -10.2121 -1.6180 5.3324 H 0 0 0 0 0 0 -11.0242 -0.8895 3.9684 H 0 0 0 0 0 0 -8.9429 0.3574 4.5696 H 0 0 0 0 0 0 -8.8858 -0.2662 2.9391 H 0 0 0 0 0 0 -1.5716 6.5143 -2.0066 H 0 0 0 0 0 0 -1.5921 7.7588 -0.7669 H 0 0 0 0 0 0 -0.0561 7.1506 -1.3734 H 0 0 0 0 0 0 1 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 2 29 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 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 13 14 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 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 28 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 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 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 M END > ZINC04361012 > 3.60342 > 8.39703e-05 > 1 > ZINC04361012-1342 $$$$ ZINC04361044 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -1.9366 -1.7560 5.5228 C 0 0 0 0 0 0 -1.4558 -1.3501 4.1451 C 0 0 0 0 0 0 -0.3123 -1.9564 3.5871 C 0 0 0 0 0 0 0.1373 -1.5749 2.3085 C 0 0 0 0 0 0 -0.5555 -0.5892 1.5730 C 0 0 0 0 0 0 -1.6907 0.0289 2.1440 C 0 0 0 0 0 0 -2.1413 -0.3531 3.4221 C 0 0 0 0 0 0 -0.0516 -0.1785 0.1907 C 0 0 1 0 0 0 0.7495 -0.8544 -0.1102 H 0 0 0 0 0 0 -1.1453 -0.2911 -0.8936 C 0 0 0 0 0 0 -1.6784 0.7365 -1.3228 O 0 0 0 0 0 0 -1.5331 -1.6510 -1.3858 C 0 0 0 0 0 0 -0.9111 -2.8402 -0.9309 C 0 0 0 0 0 0 -1.3122 -4.0958 -1.4274 C 0 0 0 0 0 0 -2.3396 -4.1851 -2.3864 C 0 0 0 0 0 0 -2.9620 -3.0101 -2.8495 C 0 0 0 0 0 0 -2.5613 -1.7551 -2.3523 C 0 0 0 0 0 0 -2.7680 -5.5357 -2.9215 C 0 0 0 0 0 0 0.4528 1.1541 0.2149 O 0 0 0 0 0 0 1.7339 1.3753 0.5061 C 0 0 0 0 0 0 2.5719 0.5062 0.7577 O 0 0 0 0 0 0 2.0756 2.8659 0.4942 C 0 0 0 0 0 0 3.4878 3.0789 0.8066 N 0 0 0 0 0 0 3.9666 3.2250 2.0423 C 0 0 0 0 0 0 3.3193 3.2904 3.0866 O 0 0 0 0 0 0 5.4876 3.3012 1.9682 C 0 0 0 0 0 0 5.6400 3.1774 0.5303 N 0 0 0 0 0 0 4.4709 3.0347 -0.1004 C 0 0 0 0 0 0 4.3406 2.8916 -1.3124 O 0 0 0 0 0 0 6.1487 2.1176 2.6983 C 0 0 0 0 0 0 6.0158 4.6586 2.4676 C 0 0 0 0 0 0 -1.4662 -1.1324 6.2834 H 0 0 0 0 0 0 -3.0180 -1.6438 5.6067 H 0 0 0 0 0 0 -1.6901 -2.7975 5.7309 H 0 0 0 0 0 0 0.2289 -2.7109 4.1401 H 0 0 0 0 0 0 1.0251 -2.0347 1.8982 H 0 0 0 0 0 0 -2.2182 0.8021 1.6024 H 0 0 0 0 0 0 -3.0119 0.1270 3.8457 H 0 0 0 0 0 0 -0.1213 -2.8231 -0.1969 H 0 0 0 0 0 0 -0.8264 -4.9917 -1.0676 H 0 0 0 0 0 0 -3.7492 -3.0635 -3.5879 H 0 0 0 0 0 0 -3.0528 -0.8650 -2.7211 H 0 0 0 0 0 0 -2.1791 -5.7954 -3.8014 H 0 0 0 0 0 0 -2.6283 -6.3145 -2.1713 H 0 0 0 0 0 0 -3.8214 -5.5265 -3.2033 H 0 0 0 0 0 0 1.8436 3.2785 -0.4881 H 0 0 0 0 0 0 1.4478 3.3824 1.2210 H 0 0 0 0 0 0 6.5254 3.1616 0.0508 H 0 0 0 0 0 0 7.2216 2.0804 2.5098 H 0 0 0 0 0 0 6.0054 2.1958 3.7771 H 0 0 0 0 0 0 5.7231 1.1622 2.3855 H 0 0 0 0 0 0 5.5023 5.4941 1.9890 H 0 0 0 0 0 0 5.8675 4.7620 3.5437 H 0 0 0 0 0 0 7.0824 4.7682 2.2704 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 10 1 0 0 0 8 19 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 18 1 0 0 0 16 17 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 18 45 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 46 1 0 0 0 22 47 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 26 30 1 0 0 0 26 31 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 29 2 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04361044 > 8_S_19_10_5_9 > -5.00395 > 0.000109733 > 1 > 8_S_19_10_5_9 > 8_S_19_10_5_9 > ZINC04361044-1343 $$$$ ZINC04361228 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 0.0011 1.6549 0.0556 C 0 0 0 0 0 0 -0.1407 0.1207 0.0561 C 0 0 1 0 0 0 -1.1928 -0.1595 0.0058 H 0 0 0 0 0 0 0.5671 -0.5128 -1.1574 C 0 0 0 0 0 0 1.6650 -1.0530 -1.0032 O 0 0 0 0 0 0 -0.0961 -0.4210 -2.4960 C 0 0 0 0 0 0 -1.3957 0.1101 -2.6764 C 0 0 0 0 0 0 -1.9786 0.1695 -3.9575 C 0 0 0 0 0 0 -1.2840 -0.3025 -5.0968 C 0 0 0 0 0 0 0.0110 -0.8370 -4.9107 C 0 0 0 0 0 0 0.5954 -0.8973 -3.6316 C 0 0 0 0 0 0 -1.8887 -0.2548 -6.5119 C 0 0 0 0 0 0 -1.9855 -1.6849 -7.0788 C 0 0 0 0 0 0 -3.3055 0.3585 -6.5411 C 0 0 0 0 0 0 -0.9897 0.5991 -7.4277 C 0 0 0 0 0 0 0.4345 -0.3846 1.2590 O 0 0 0 0 0 0 -0.3333 -0.6316 2.3215 C 0 0 0 0 0 0 -1.5496 -0.4404 2.3854 O 0 0 0 0 0 0 0.4739 -1.1846 3.4968 C 0 0 0 0 0 0 -0.3838 -1.4049 4.6600 N 0 0 0 0 0 0 -0.6656 -0.4706 5.5684 C 0 0 0 0 0 0 -0.2057 0.6693 5.6274 O 0 0 0 0 0 0 -1.6796 -1.0407 6.5538 C 0 0 0 0 0 0 -1.8206 -2.3645 5.9761 N 0 0 0 0 0 0 -1.0740 -2.5300 4.8805 C 0 0 0 0 0 0 -1.0377 -3.5537 4.2045 O 0 0 0 0 0 0 -3.0120 -0.2705 6.5029 C 0 0 0 0 0 0 -1.1076 -1.1161 7.9814 C 0 0 0 0 0 0 1.0479 1.9506 0.1354 H 0 0 0 0 0 0 -0.3998 2.0992 -0.8552 H 0 0 0 0 0 0 -0.5337 2.0946 0.8975 H 0 0 0 0 0 0 -1.9769 0.4826 -1.8470 H 0 0 0 0 0 0 -2.9712 0.5849 -4.0364 H 0 0 0 0 0 0 0.5731 -1.2105 -5.7537 H 0 0 0 0 0 0 1.5877 -1.3152 -3.5279 H 0 0 0 0 0 0 -2.6005 -2.3194 -6.4394 H 0 0 0 0 0 0 -2.4320 -1.6909 -8.0736 H 0 0 0 0 0 0 -1.0087 -2.1606 -7.1650 H 0 0 0 0 0 0 -3.3072 1.3870 -6.1781 H 0 0 0 0 0 0 -3.7067 0.3798 -7.5549 H 0 0 0 0 0 0 -4.0065 -0.2171 -5.9354 H 0 0 0 0 0 0 0.0133 0.1836 -7.5235 H 0 0 0 0 0 0 -1.4015 0.6733 -8.4347 H 0 0 0 0 0 0 -0.8859 1.6133 -7.0402 H 0 0 0 0 0 0 0.9462 -2.1206 3.1966 H 0 0 0 0 0 0 1.2708 -0.4833 3.7460 H 0 0 0 0 0 0 -2.4379 -3.0774 6.3296 H 0 0 0 0 0 0 -3.7865 -0.7729 7.0825 H 0 0 0 0 0 0 -2.8965 0.7358 6.9086 H 0 0 0 0 0 0 -3.3784 -0.1653 5.4800 H 0 0 0 0 0 0 -0.1356 -1.6116 8.0029 H 0 0 0 0 0 0 -0.9704 -0.1175 8.3992 H 0 0 0 0 0 0 -1.7734 -1.6634 8.6491 H 0 0 0 0 0 0 1 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 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 14 1 0 0 0 12 15 1 0 0 0 13 36 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 14 41 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 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 45 1 0 0 0 19 46 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 23 27 1 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 M END > ZINC04361228 > 2_S_16_4_1_3 > -21.5508 > 6.98756e-05 > 1 > 2_S_16_4_1_3 > 2_S_16_4_1_3 > ZINC04361228-1344 $$$$ ZINC04362236 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 0.1063 2.1022 -0.8451 C 0 0 0 0 0 0 0.2949 0.5847 -0.7123 C 0 0 0 0 0 0 0.8245 0.2286 0.6866 C 0 0 0 0 0 0 1.1937 0.0521 -1.8540 C 0 0 0 0 0 0 1.3418 -1.3984 -1.8737 N 0 0 0 0 0 0 0.3698 -2.2525 -2.4033 C 0 0 0 0 0 0 0.5181 -3.6221 -2.4145 C 0 0 0 0 0 0 1.7522 -4.2135 -1.8627 C 0 0 0 0 0 0 1.9728 -5.4262 -1.7938 O 0 0 0 0 0 0 2.7083 -3.3086 -1.3637 N 0 0 0 0 0 0 2.5384 -1.9173 -1.3226 C 0 0 0 0 0 0 3.3926 -1.1872 -0.8138 O 0 0 0 0 0 0 3.9252 -3.8697 -0.8016 C 0 0 0 0 0 0 -0.5517 -4.5051 -3.0058 C 0 0 0 0 0 0 -1.7316 -4.1489 -3.1289 O 0 0 0 0 0 0 -0.1844 -5.9080 -3.5151 C 0 0 0 0 0 0 -1.2011 -6.4009 -4.3751 O 0 0 0 0 0 0 -1.0486 -7.5976 -4.9511 C 0 0 0 0 0 0 -0.0532 -8.3051 -4.7895 O 0 0 0 0 0 0 -2.2044 -7.9802 -5.8126 C 0 0 0 0 0 0 -3.3365 -7.1449 -5.9611 C 0 0 0 0 0 0 -4.4099 -7.5380 -6.7839 C 0 0 0 0 0 0 -4.3841 -8.7643 -7.4760 C 0 0 0 0 0 0 -3.2521 -9.6027 -7.3257 C 0 0 0 0 0 0 -2.1766 -9.2117 -6.5036 C 0 0 0 0 0 0 -5.4867 -9.0559 -8.2528 O 0 0 0 0 0 0 -5.5219 -10.2515 -9.0254 C 0 0 0 0 0 0 -6.9951 -10.5123 -9.3553 C 0 0 0 0 0 0 -4.6881 -10.0807 -10.3058 C 0 0 0 0 0 0 -0.7531 -1.6196 -2.9309 N 0 0 0 0 0 0 1.0559 2.6296 -0.7451 H 0 0 0 0 0 0 -0.3186 2.3655 -1.8142 H 0 0 0 0 0 0 -0.5676 2.4858 -0.0782 H 0 0 0 0 0 0 -0.6915 0.1297 -0.8063 H 0 0 0 0 0 0 0.1913 0.6488 1.4684 H 0 0 0 0 0 0 0.8518 -0.8498 0.8424 H 0 0 0 0 0 0 1.8352 0.6105 0.8364 H 0 0 0 0 0 0 0.7983 0.3235 -2.8332 H 0 0 0 0 0 0 2.1796 0.5192 -1.8375 H 0 0 0 0 0 0 4.2536 -4.7005 -1.4285 H 0 0 0 0 0 0 4.7232 -3.1266 -0.7916 H 0 0 0 0 0 0 3.6834 -4.2023 0.2086 H 0 0 0 0 0 0 0.7639 -5.8675 -4.0530 H 0 0 0 0 0 0 -0.0705 -6.5848 -2.6673 H 0 0 0 0 0 0 -3.3978 -6.1960 -5.4471 H 0 0 0 0 0 0 -5.2683 -6.8905 -6.8873 H 0 0 0 0 0 0 -3.1776 -10.5523 -7.8313 H 0 0 0 0 0 0 -1.3228 -9.8676 -6.4050 H 0 0 0 0 0 0 -5.1672 -11.1039 -8.4456 H 0 0 0 0 0 0 -7.4251 -9.6862 -9.9223 H 0 0 0 0 0 0 -7.1139 -11.4225 -9.9433 H 0 0 0 0 0 0 -7.5810 -10.6275 -8.4431 H 0 0 0 0 0 0 -5.0548 -9.2441 -10.9010 H 0 0 0 0 0 0 -3.6388 -9.8878 -10.0857 H 0 0 0 0 0 0 -4.7335 -10.9764 -10.9253 H 0 0 0 0 0 0 -1.5635 -2.1982 -3.1493 H 0 0 0 0 0 0 -0.9681 -0.6638 -2.6883 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 11 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 14 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 40 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 16 44 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 45 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC04362236 > 26.9786 > 5.95411e-05 > 1 > ZINC04362236-1345 $$$$ ZINC04365100 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -0.9683 2.1842 -1.0720 C 0 0 0 0 0 0 -0.1587 1.4978 0.0328 C 0 0 0 0 0 0 -0.7660 1.7236 1.4285 C 0 0 0 0 0 0 0.0216 1.1143 2.4897 N 0 0 0 0 0 0 1.0721 1.7672 3.1416 C 0 0 0 0 0 0 1.7881 1.1755 4.1594 C 0 0 0 0 0 0 1.4307 -0.1920 4.5852 C 0 0 0 0 0 0 2.0130 -0.8205 5.4738 O 0 0 0 0 0 0 0.3723 -0.8058 3.8887 N 0 0 0 0 0 0 -0.3255 -0.2150 2.8257 C 0 0 0 0 0 0 -1.1977 -0.8320 2.2089 O 0 0 0 0 0 0 0.0273 -2.1635 4.2739 C 0 0 0 0 0 0 2.9061 1.9200 4.8452 C 0 0 0 0 0 0 3.5053 2.8710 4.3246 O 0 0 0 0 0 0 3.3246 1.5214 6.2695 C 0 0 0 0 0 0 4.0902 2.5583 6.8655 O 0 0 0 0 0 0 4.5146 2.4178 8.1255 C 0 0 0 0 0 0 4.2633 1.4309 8.8184 O 0 0 0 0 0 0 5.3156 3.5822 8.6022 C 0 0 0 0 0 0 5.5965 4.6902 7.7675 C 0 0 0 0 0 0 6.3564 5.7762 8.2462 C 0 0 0 0 0 0 6.8526 5.7770 9.5730 C 0 0 0 0 0 0 6.5717 4.6731 10.4006 C 0 0 0 0 0 0 5.8128 3.5866 9.9240 C 0 0 0 0 0 0 7.6020 6.7939 10.1233 O 0 0 0 0 0 0 7.9068 7.9200 9.3142 C 0 0 0 0 0 0 8.7429 8.8984 10.1464 C 0 0 0 0 0 0 9.1310 10.1599 9.3658 C 0 0 0 0 0 0 1.3442 3.0552 2.6874 N 0 0 0 0 0 0 -1.0135 3.2629 -0.9194 H 0 0 0 0 0 0 -0.5213 2.0052 -2.0503 H 0 0 0 0 0 0 -1.9909 1.8064 -1.1018 H 0 0 0 0 0 0 -0.1074 0.4279 -0.1755 H 0 0 0 0 0 0 0.8682 1.8640 0.0079 H 0 0 0 0 0 0 -0.8618 2.7825 1.6664 H 0 0 0 0 0 0 -1.7888 1.3468 1.4932 H 0 0 0 0 0 0 0.0128 -2.2214 5.3638 H 0 0 0 0 0 0 -0.9648 -2.4321 3.9102 H 0 0 0 0 0 0 0.7904 -2.8172 3.8495 H 0 0 0 0 0 0 2.4366 1.3267 6.8727 H 0 0 0 0 0 0 3.9220 0.6095 6.2321 H 0 0 0 0 0 0 5.2345 4.7210 6.7494 H 0 0 0 0 0 0 6.5446 6.5975 7.5723 H 0 0 0 0 0 0 6.9448 4.6614 11.4143 H 0 0 0 0 0 0 5.6135 2.7525 10.5823 H 0 0 0 0 0 0 8.4691 7.6102 8.4317 H 0 0 0 0 0 0 6.9880 8.4071 8.9830 H 0 0 0 0 0 0 8.1841 9.1809 11.0394 H 0 0 0 0 0 0 9.6452 8.3949 10.4954 H 0 0 0 0 0 0 9.7234 9.9118 8.4846 H 0 0 0 0 0 0 8.2474 10.7060 9.0341 H 0 0 0 0 0 0 9.7240 10.8330 9.9856 H 0 0 0 0 0 0 2.2123 3.4909 2.9964 H 0 0 0 0 0 0 1.0173 3.3600 1.7821 H 0 0 0 0 0 0 1 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 10 1 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 13 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 37 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 15 41 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 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 25 26 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 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04365100 > 32.2206 > 0.000129464 > 1 > ZINC04365100-1346 $$$$ ZINC04365111 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 0.9707 3.7099 -0.4650 C 0 0 0 0 0 0 1.1977 2.1969 -0.3845 C 0 0 0 0 0 0 -0.1214 1.4133 -0.2693 C 0 0 0 0 0 0 0.0869 -0.0190 -0.1478 N 0 0 0 0 0 0 0.2747 -0.6813 1.0732 C 0 0 0 0 0 0 0.4486 -2.0499 1.1475 C 0 0 0 0 0 0 0.4294 -2.8292 -0.1081 C 0 0 0 0 0 0 0.5628 -4.0458 -0.2245 O 0 0 0 0 0 0 0.2644 -2.1039 -1.2762 N 0 0 0 0 0 0 0.2690 -2.6139 -2.1455 H 0 0 0 0 0 0 0.1073 -0.7390 -1.3628 C 0 0 0 0 0 0 -0.0054 -0.2232 -2.4726 O 0 0 0 0 0 0 0.6400 -2.7393 2.4763 C 0 0 0 0 0 0 0.9392 -2.1380 3.5173 O 0 0 0 0 0 0 0.4459 -4.2609 2.5769 C 0 0 0 0 0 0 0.4046 -4.6656 3.9375 O 0 0 0 0 0 0 0.2162 -5.9559 4.2321 C 0 0 0 0 0 0 0.0630 -6.8300 3.3779 O 0 0 0 0 0 0 0.2072 -6.2215 5.6998 C 0 0 0 0 0 0 0.3989 -5.1893 6.6490 C 0 0 0 0 0 0 0.3852 -5.4711 8.0297 C 0 0 0 0 0 0 0.1790 -6.7942 8.4915 C 0 0 0 0 0 0 -0.0112 -7.8188 7.5446 C 0 0 0 0 0 0 0.0024 -7.5394 6.1642 C 0 0 0 0 0 0 0.1501 -7.1598 9.8196 O 0 0 0 0 0 0 0.3408 -6.1509 10.8003 C 0 0 0 0 0 0 0.2669 -6.8051 12.1842 C 0 0 0 0 0 0 0.4609 -5.8003 13.3264 C 0 0 0 0 0 0 0.2750 0.1385 2.1986 N 0 0 0 0 0 0 0.3654 3.9705 -1.3340 H 0 0 0 0 0 0 0.4600 4.0824 0.4234 H 0 0 0 0 0 0 1.9187 4.2416 -0.5511 H 0 0 0 0 0 0 1.8409 1.9734 0.4673 H 0 0 0 0 0 0 1.7408 1.8699 -1.2726 H 0 0 0 0 0 0 -0.7772 1.5963 -1.1230 H 0 0 0 0 0 0 -0.7092 1.7241 0.5940 H 0 0 0 0 0 0 -0.4839 -4.5455 2.0822 H 0 0 0 0 0 0 1.2718 -4.7671 2.0756 H 0 0 0 0 0 0 0.5600 -4.1688 6.3308 H 0 0 0 0 0 0 0.5362 -4.6509 8.7144 H 0 0 0 0 0 0 -0.1691 -8.8322 7.8838 H 0 0 0 0 0 0 -0.1461 -8.3466 5.4605 H 0 0 0 0 0 0 1.3135 -5.6742 10.6677 H 0 0 0 0 0 0 -0.4322 -5.3859 10.7106 H 0 0 0 0 0 0 -0.6974 -7.3019 12.2970 H 0 0 0 0 0 0 1.0247 -7.5862 12.2546 H 0 0 0 0 0 0 0.4026 -6.2975 14.2950 H 0 0 0 0 0 0 1.4339 -5.3126 13.2615 H 0 0 0 0 0 0 -0.3059 -5.0253 13.3043 H 0 0 0 0 0 0 0.4202 1.1340 2.1168 H 0 0 0 0 0 0 0.5633 -0.2708 3.0863 H 0 0 0 0 0 0 1 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 11 1 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 13 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 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 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 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 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 28 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC04365111 > 13.8457 > 5.4452e-05 > 1 > ZINC04365111-1347 $$$$ ZINC04405861 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -2.8507 -2.7276 12.9405 C 0 0 0 0 0 0 -2.7367 -1.8041 11.7229 C 0 0 0 0 0 0 -3.8208 -2.0834 10.6727 C 0 0 0 0 0 0 -3.6772 -1.1885 9.5369 N 0 0 0 0 0 0 -4.4538 -1.1937 8.4509 C 0 0 0 0 0 0 -5.3956 -1.9688 8.2899 O 0 0 0 0 0 0 -4.0639 -0.1623 7.4476 C 0 0 0 0 0 0 -4.7070 0.0276 6.2511 C 0 0 0 0 0 0 -3.9903 1.3119 5.3179 S 0 0 0 0 0 0 -2.8149 1.5517 6.6072 C 0 0 0 0 0 0 -2.9893 0.7192 7.6369 N 0 0 0 0 0 0 -1.7312 2.5811 6.5480 C 0 0 0 0 0 0 -0.4240 1.9005 6.5029 N 0 0 0 0 0 0 0.0527 1.3002 5.2871 C 0 0 0 0 0 0 -0.5331 1.5649 4.0240 C 0 0 0 0 0 0 -0.0860 0.9241 2.8426 C 0 0 0 0 0 0 0.9766 -0.0063 2.9522 C 0 0 0 0 0 0 1.5671 -0.2810 4.1980 C 0 0 0 0 0 0 1.1188 0.3726 5.3566 C 0 0 0 0 0 0 1.6993 0.0614 6.5596 O 0 0 0 0 0 0 1.6658 1.0920 7.5455 C 0 0 0 0 0 0 0.2866 1.7615 7.6489 C 0 0 0 0 0 0 -0.0863 2.1808 8.7466 O 0 0 0 0 0 0 -0.7731 1.2480 1.4966 C 0 0 0 0 0 0 -0.6243 2.7602 1.2164 C 0 0 0 0 0 0 -2.2720 0.8897 1.6087 C 0 0 0 0 0 0 -0.1461 0.4476 0.3147 C 0 0 0 0 0 0 -0.7379 0.6852 -1.0879 C 0 0 0 0 0 0 -3.8132 -2.6072 13.4388 H 0 0 0 0 0 0 -2.7508 -3.7747 12.6526 H 0 0 0 0 0 0 -2.0702 -2.5083 13.6695 H 0 0 0 0 0 0 -1.7492 -1.9242 11.2746 H 0 0 0 0 0 0 -2.8024 -0.7665 12.0541 H 0 0 0 0 0 0 -4.8142 -1.9542 11.1065 H 0 0 0 0 0 0 -3.7571 -3.1164 10.3255 H 0 0 0 0 0 0 -2.9450 -0.4903 9.5263 H 0 0 0 0 0 0 -5.5583 -0.5252 5.8811 H 0 0 0 0 0 0 -1.8344 3.2315 7.4180 H 0 0 0 0 0 0 -1.8823 3.2424 5.6980 H 0 0 0 0 0 0 -1.3494 2.2603 3.9354 H 0 0 0 0 0 0 1.3638 -0.5376 2.0976 H 0 0 0 0 0 0 2.3705 -0.9998 4.2666 H 0 0 0 0 0 0 2.4128 1.8495 7.3066 H 0 0 0 0 0 0 1.9370 0.6639 8.5108 H 0 0 0 0 0 0 -1.1325 3.0599 0.3010 H 0 0 0 0 0 0 -1.0490 3.3732 2.0103 H 0 0 0 0 0 0 0.4255 3.0387 1.1183 H 0 0 0 0 0 0 -2.4070 -0.1750 1.8026 H 0 0 0 0 0 0 -2.7686 1.4292 2.4138 H 0 0 0 0 0 0 -2.8223 1.1325 0.7009 H 0 0 0 0 0 0 -0.2275 -0.6207 0.5209 H 0 0 0 0 0 0 0.9203 0.6702 0.2553 H 0 0 0 0 0 0 -1.7920 0.4167 -1.1429 H 0 0 0 0 0 0 -0.6300 1.7193 -1.4125 H 0 0 0 0 0 0 -0.2182 0.0694 -1.8223 H 0 0 0 0 0 0 1 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 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 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 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 40 1 0 0 0 16 17 1 0 0 0 16 24 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 21 22 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC04405861 > 3.54778 > 5.21821e-05 > 1 > ZINC04405861-1348 $$$$ ZINC04406421 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.3480 0.8433 13.9800 C 0 0 0 0 0 0 5.8686 -0.5233 14.4554 C 0 0 0 0 0 0 6.2715 -0.4636 15.9353 C 0 0 0 0 0 0 4.8635 -1.6752 14.2139 C 0 0 0 0 0 0 4.4475 -1.8353 12.8257 N 0 0 0 0 0 0 3.2444 -1.3459 12.3035 C 0 0 0 0 0 0 2.8721 -1.5579 10.9938 C 0 0 0 0 0 0 3.7719 -2.3167 10.1045 C 0 0 0 0 0 0 3.5129 -2.6103 8.9335 O 0 0 0 0 0 0 4.9899 -2.7424 10.6671 N 0 0 0 0 0 0 5.3594 -2.5387 12.0041 C 0 0 0 0 0 0 6.4295 -2.9654 12.4463 O 0 0 0 0 0 0 5.8909 -3.4825 9.8006 C 0 0 0 0 0 0 1.5801 -0.9924 10.4631 C 0 0 0 0 0 0 0.6034 -0.7562 11.1857 O 0 0 0 0 0 0 1.4560 -0.6553 8.9701 C 0 0 0 0 0 0 0.1537 0.5711 8.6164 S 0 0 0 0 0 0 0.3450 0.6544 6.8776 C 0 0 0 0 0 0 -0.5260 1.3586 6.1423 N 0 0 0 0 0 0 -1.3097 1.8542 6.5328 H 0 0 0 0 0 0 -0.1291 1.2486 4.8211 C 0 0 0 0 0 0 -0.6188 1.7454 3.6011 C 0 0 0 0 0 0 0.0505 1.4293 2.4023 C 0 0 0 0 0 0 1.2109 0.6121 2.4511 C 0 0 0 0 0 0 1.6951 0.1182 3.6819 C 0 0 0 0 0 0 1.0331 0.4284 4.8859 C 0 0 0 0 0 0 1.3201 0.0639 6.1895 N 0 0 0 0 0 0 -0.4836 1.9489 1.2458 O 0 0 0 0 0 0 0.1605 1.6509 0.0157 C 0 0 0 0 0 0 2.4647 -0.5987 13.1835 N 0 0 0 0 0 0 6.0845 1.6271 14.1585 H 0 0 0 0 0 0 5.1368 0.8406 12.9105 H 0 0 0 0 0 0 4.4323 1.1252 14.4998 H 0 0 0 0 0 0 6.7757 -0.7389 13.8884 H 0 0 0 0 0 0 6.6965 -1.4126 16.2643 H 0 0 0 0 0 0 7.0240 0.3065 16.1084 H 0 0 0 0 0 0 5.4159 -0.2425 16.5740 H 0 0 0 0 0 0 3.9681 -1.5590 14.8210 H 0 0 0 0 0 0 5.2725 -2.6349 14.5384 H 0 0 0 0 0 0 5.9459 -2.9648 8.8411 H 0 0 0 0 0 0 6.8956 -3.5243 10.2213 H 0 0 0 0 0 0 5.4724 -4.4838 9.6895 H 0 0 0 0 0 0 1.2378 -1.5669 8.4136 H 0 0 0 0 0 0 2.4063 -0.2666 8.6039 H 0 0 0 0 0 0 -1.5008 2.3656 3.5681 H 0 0 0 0 0 0 1.7504 0.3482 1.5540 H 0 0 0 0 0 0 2.5763 -0.5028 3.7158 H 0 0 0 0 0 0 0.1673 0.5779 -0.1807 H 0 0 0 0 0 0 1.1835 2.0291 -0.0003 H 0 0 0 0 0 0 -0.3809 2.1312 -0.7992 H 0 0 0 0 0 0 1.5082 -0.3649 12.9215 H 0 0 0 0 0 0 2.6883 -0.5074 14.1629 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 11 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 14 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 40 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 16 44 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 45 1 0 0 0 23 24 1 0 0 0 23 28 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 28 29 1 0 0 0 29 48 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04406421 > 6.24116 > 0.000136436 > 1 > ZINC04406421-1349 $$$$ ZINC04409774 3D Structure written by MMmdl. 49 49 0 0 1 0 999 V2000 -2.8151 2.6958 -6.2490 C 0 0 0 0 0 0 -2.4916 2.0659 -4.9098 C 0 0 0 0 0 0 -2.7718 0.7049 -4.6798 C 0 0 0 0 0 0 -2.4636 0.1181 -3.4378 C 0 0 0 0 0 0 -1.8720 0.8894 -2.4077 C 0 0 0 0 0 0 -1.5986 2.2552 -2.6395 C 0 0 0 0 0 0 -1.9007 2.8399 -3.8916 C 0 0 0 0 0 0 -0.9956 2.9491 -1.5612 N 0 0 0 0 0 0 -0.8865 4.2668 -1.3211 C 0 0 0 0 0 0 -1.2500 5.1525 -2.0929 O 0 0 0 0 0 0 -0.2429 4.6585 0.0135 C 0 0 0 0 0 0 -1.0461 4.1522 1.1863 C 0 0 0 0 0 0 -0.7909 2.9588 1.6059 N 0 0 0 0 0 0 -1.5097 2.4214 2.6204 N 0 0 0 0 0 0 -1.4187 1.1514 3.0326 C 0 0 0 0 0 0 -0.6594 0.2966 2.5662 O 0 0 0 0 0 0 -2.3857 0.8017 4.1884 C 0 0 0 0 0 0 -3.1617 1.6459 4.6436 O 0 0 0 0 0 0 -2.2904 -0.4629 4.6153 N 0 0 0 0 0 0 -3.0700 -1.0700 5.6856 C 0 0 0 0 0 0 -4.3687 -1.6670 5.1243 C 0 0 0 0 0 0 -2.2220 -2.1281 6.4034 C 0 0 0 0 0 0 -2.1094 5.0599 1.7672 C 0 0 0 0 0 0 -1.5373 0.3923 -1.1636 O 0 0 0 0 0 0 -1.8122 -0.9711 -0.8822 C 0 0 0 0 0 0 -3.6500 2.1861 -6.7307 H 0 0 0 0 0 0 -3.0874 3.7449 -6.1276 H 0 0 0 0 0 0 -1.9497 2.6403 -6.9096 H 0 0 0 0 0 0 -3.2215 0.1032 -5.4564 H 0 0 0 0 0 0 -2.6899 -0.9275 -3.3004 H 0 0 0 0 0 0 -1.6797 3.8781 -4.0885 H 0 0 0 0 0 0 -0.7163 2.3400 -0.8018 H 0 0 0 0 0 0 0.7656 4.2432 0.0358 H 0 0 0 0 0 0 -0.1279 5.7414 0.0673 H 0 0 0 0 0 0 -2.1964 3.0062 3.0781 H 0 0 0 0 0 0 -1.5954 -1.0133 4.1261 H 0 0 0 0 0 0 -3.3318 -0.2988 6.4141 H 0 0 0 0 0 0 -4.1682 -2.4419 4.3837 H 0 0 0 0 0 0 -4.9696 -2.1128 5.9175 H 0 0 0 0 0 0 -4.9799 -0.8995 4.6475 H 0 0 0 0 0 0 -1.3125 -1.6904 6.8170 H 0 0 0 0 0 0 -2.7736 -2.5734 7.2322 H 0 0 0 0 0 0 -1.9295 -2.9348 5.7304 H 0 0 0 0 0 0 -2.8544 5.2994 1.0077 H 0 0 0 0 0 0 -2.6413 4.6438 2.6211 H 0 0 0 0 0 0 -1.6646 5.9998 2.0946 H 0 0 0 0 0 0 -1.4961 -1.1963 0.1366 H 0 0 0 0 0 0 -2.8794 -1.1850 -0.9516 H 0 0 0 0 0 0 -1.2643 -1.6346 -1.5524 H 0 0 0 0 0 0 1 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 2 0 0 0 12 23 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 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 22 1 0 0 0 20 37 1 0 0 0 21 38 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 22 43 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 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 M END > ZINC04409774 > -1.38199 > 0.000141932 > 1 > ZINC04409774-1350 $$$$ ZINC04410288 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 2.1967 -0.6019 -2.9725 C 0 0 0 0 0 0 1.9745 0.0189 -1.5836 C 0 0 0 0 0 0 0.8381 1.0452 -1.5623 C 0 0 0 0 0 0 0.5728 1.6812 -2.5799 O 0 0 0 0 0 0 0.1877 1.1692 -0.3923 N 0 0 0 0 0 0 -0.8967 2.0215 -0.0459 C 0 0 0 0 0 0 -1.6185 1.7041 1.1233 C 0 0 0 0 0 0 -2.6952 2.5070 1.5450 C 0 0 0 0 0 0 -3.0617 3.6568 0.8069 C 0 0 0 0 0 0 -2.3396 3.9753 -0.3614 C 0 0 0 0 0 0 -1.2628 3.1726 -0.7829 C 0 0 0 0 0 0 -4.1433 4.5103 1.1543 N 0 0 0 0 0 0 -4.8194 4.6261 2.3109 C 0 0 0 0 0 0 -4.5871 3.9687 3.3221 O 0 0 0 0 0 0 -5.9443 5.6614 2.3435 C 0 0 0 0 0 0 -6.0329 6.7455 0.8736 S 0 0 0 0 0 0 -7.4092 7.7469 1.3424 C 0 0 0 0 0 0 -8.1171 7.5713 2.4599 N 0 0 0 0 0 0 -9.0865 8.5454 2.4445 N 0 0 0 0 0 0 -8.8855 9.2308 1.3171 C 0 0 0 0 0 0 -7.8467 8.7750 0.5845 N 0 0 0 0 0 0 -7.3389 9.2684 -0.6868 C 0 0 0 0 0 0 -9.7400 10.3995 0.9083 C 0 0 0 0 0 0 -11.1981 9.9751 0.6777 C 0 0 0 0 0 0 -9.6313 11.5538 1.9158 C 0 0 0 0 0 0 2.9844 -1.3544 -2.9432 H 0 0 0 0 0 0 1.2889 -1.0816 -3.3404 H 0 0 0 0 0 0 2.4892 0.1554 -3.7013 H 0 0 0 0 0 0 2.8879 0.5131 -1.2514 H 0 0 0 0 0 0 1.7640 -0.7752 -0.8668 H 0 0 0 0 0 0 0.4850 0.5348 0.3305 H 0 0 0 0 0 0 -1.3618 0.8340 1.7093 H 0 0 0 0 0 0 -3.2288 2.2141 2.4364 H 0 0 0 0 0 0 -2.5977 4.8459 -0.9463 H 0 0 0 0 0 0 -0.7285 3.4666 -1.6735 H 0 0 0 0 0 0 -4.4346 5.1739 0.4511 H 0 0 0 0 0 0 -6.8897 5.1299 2.4575 H 0 0 0 0 0 0 -5.8150 6.2769 3.2347 H 0 0 0 0 0 0 -8.1205 9.2020 -1.4438 H 0 0 0 0 0 0 -7.0288 10.3079 -0.5785 H 0 0 0 0 0 0 -6.4820 8.6873 -1.0248 H 0 0 0 0 0 0 -9.3731 10.7816 -0.0433 H 0 0 0 0 0 0 -11.6428 9.5819 1.5930 H 0 0 0 0 0 0 -11.8084 10.8145 0.3444 H 0 0 0 0 0 0 -11.2627 9.1945 -0.0808 H 0 0 0 0 0 0 -8.5969 11.8805 2.0258 H 0 0 0 0 0 0 -10.2204 12.4145 1.5993 H 0 0 0 0 0 0 -9.9869 11.2504 2.9016 H 0 0 0 0 0 0 1 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 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 20 21 1 0 0 0 20 23 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 1 0 0 0 23 25 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC04410288 > -22.9253 > 8.00719e-05 > 1 > ZINC04410288-1351 $$$$ ZINC04412856 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 -3.2150 0.1496 -5.9051 C 0 0 0 0 0 0 -2.1962 0.9732 -6.7107 C 0 0 0 0 0 0 -2.8931 1.7293 -7.8502 C 0 0 0 0 0 0 -1.3733 1.9499 -5.8369 C 0 0 0 0 0 0 -0.6362 1.3137 -4.7514 N 0 0 0 0 0 0 -1.0825 1.2572 -3.4262 C 0 0 0 0 0 0 -0.3472 0.6566 -2.4278 C 0 0 0 0 0 0 0.9619 0.0619 -2.7585 C 0 0 0 0 0 0 1.6881 -0.5208 -1.9479 O 0 0 0 0 0 0 1.3669 0.1552 -4.1031 N 0 0 0 0 0 0 0.6016 0.7385 -5.1228 C 0 0 0 0 0 0 0.9905 0.7444 -6.2938 O 0 0 0 0 0 0 2.6455 -0.4422 -4.4482 C 0 0 0 0 0 0 -0.8589 0.6263 -1.0105 C 0 0 0 0 0 0 -2.0607 0.7140 -0.7242 O 0 0 0 0 0 0 0.1381 0.5100 0.1538 C 0 0 0 0 0 0 -0.4671 0.9293 1.3695 O 0 0 0 0 0 0 0.2518 0.9036 2.4906 C 0 0 0 0 0 0 1.4320 0.5621 2.5671 O 0 0 0 0 0 0 -0.5504 1.3801 3.7033 C 0 0 0 0 0 0 0.0658 1.0319 5.0776 C 0 0 2 0 0 0 1.1059 1.3630 5.0701 H 0 0 0 0 0 0 0.0691 -0.4793 5.3785 C 0 0 0 0 0 0 -0.6451 1.7935 6.1884 C 0 0 0 0 0 0 -2.0262 1.6062 6.4178 C 0 0 0 0 0 0 -2.6790 2.3150 7.4450 C 0 0 0 0 0 0 -1.9554 3.2155 8.2497 C 0 0 0 0 0 0 -0.5783 3.4059 8.0267 C 0 0 0 0 0 0 0.0748 2.6972 6.9995 C 0 0 0 0 0 0 -2.3175 1.8516 -3.1827 N 0 0 0 0 0 0 -3.9468 0.7888 -5.4115 H 0 0 0 0 0 0 -3.7618 -0.5358 -6.5536 H 0 0 0 0 0 0 -2.7269 -0.4565 -5.1417 H 0 0 0 0 0 0 -1.5040 0.2684 -7.1746 H 0 0 0 0 0 0 -2.1693 2.2680 -8.4631 H 0 0 0 0 0 0 -3.4297 1.0449 -8.5080 H 0 0 0 0 0 0 -3.6110 2.4557 -7.4681 H 0 0 0 0 0 0 -1.9989 2.7300 -5.4073 H 0 0 0 0 0 0 -0.6481 2.5054 -6.4363 H 0 0 0 0 0 0 3.3769 -0.1492 -3.6927 H 0 0 0 0 0 0 2.4973 -1.5228 -4.4616 H 0 0 0 0 0 0 2.9976 -0.0849 -5.4160 H 0 0 0 0 0 0 0.4626 -0.5270 0.2503 H 0 0 0 0 0 0 1.0154 1.1259 -0.0493 H 0 0 0 0 0 0 -0.6344 2.4634 3.6169 H 0 0 0 0 0 0 -1.5637 0.9854 3.6325 H 0 0 0 0 0 0 0.6443 -1.0371 4.6393 H 0 0 0 0 0 0 0.5189 -0.6777 6.3519 H 0 0 0 0 0 0 -0.9403 -0.8904 5.3915 H 0 0 0 0 0 0 -2.5911 0.9167 5.8077 H 0 0 0 0 0 0 -3.7354 2.1670 7.6158 H 0 0 0 0 0 0 -2.4558 3.7589 9.0381 H 0 0 0 0 0 0 -0.0217 4.0958 8.6443 H 0 0 0 0 0 0 1.1321 2.8519 6.8396 H 0 0 0 0 0 0 -2.7593 1.6540 -2.2855 H 0 0 0 0 0 0 -2.9658 1.9877 -3.9445 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 11 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 14 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 40 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 16 44 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 45 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 29 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04412856 > 21_S_24_20_23_22 > 24.6551 > 4.19447e-05 > 1 > 21_S_24_20_23_22 > 21_S_24_20_23_22 > ZINC04412856-1352 $$$$ ZINC04413430 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 0.3528 1.5768 -2.2817 C 0 0 0 0 0 0 0.4626 2.5108 -1.0726 C 0 0 2 0 0 0 0.1961 3.5250 -1.3768 H 0 0 0 0 0 0 1.8739 2.4894 -0.4618 C 0 0 0 0 0 0 2.1628 3.6726 0.3521 N 0 0 0 0 0 0 1.4129 3.8517 1.5963 C 0 0 0 0 0 0 1.6660 2.7171 2.6066 C 0 0 1 0 0 0 2.6521 2.2738 2.4542 H 0 0 0 0 0 0 1.5542 3.1935 4.0578 C 0 0 0 0 0 0 0.6712 1.7365 2.4255 O 0 0 0 0 0 0 3.3352 4.3219 0.2016 C 0 0 0 0 0 0 3.4244 5.7182 0.1811 C 0 0 0 0 0 0 4.7203 6.2938 0.0381 C 0 0 0 0 0 0 4.6540 7.7554 0.0304 C 0 0 0 0 0 0 5.6436 8.7551 -0.0759 C 0 0 0 0 0 0 5.2804 10.1154 -0.0576 C 0 0 0 0 0 0 3.9218 10.4522 0.0763 C 0 0 0 0 0 0 2.9285 9.5430 0.1816 N 0 0 0 0 0 0 3.3154 8.2342 0.1547 C 0 0 0 0 0 0 2.1439 6.9305 0.2737 S 0 0 0 0 0 0 3.4911 11.9067 0.0923 C 0 0 0 0 0 0 4.6594 12.9010 0.3023 C 0 0 0 0 0 0 5.7873 12.4784 -0.4632 O 0 0 0 0 0 0 6.3323 11.2026 -0.1424 C 0 0 0 0 0 0 5.0294 13.0592 1.7921 C 0 0 0 0 0 0 4.2973 14.2785 -0.2766 C 0 0 0 0 0 0 5.8139 5.5325 -0.0685 N 0 0 0 0 0 0 5.5910 4.2194 -0.0434 C 0 0 0 0 0 0 4.4381 3.5778 0.0783 N 0 0 0 0 0 0 -0.4513 2.0409 -0.1038 O 0 0 0 0 0 0 1.0377 1.8830 -3.0732 H 0 0 0 0 0 0 0.5990 0.5483 -2.0133 H 0 0 0 0 0 0 -0.6529 1.5818 -2.7025 H 0 0 0 0 0 0 2.0539 1.5738 0.1030 H 0 0 0 0 0 0 2.5909 2.4636 -1.2844 H 0 0 0 0 0 0 1.7364 4.7843 2.0592 H 0 0 0 0 0 0 0.3494 3.9905 1.4000 H 0 0 0 0 0 0 0.5742 3.6266 4.2604 H 0 0 0 0 0 0 1.7014 2.3654 4.7519 H 0 0 0 0 0 0 2.3081 3.9482 4.2823 H 0 0 0 0 0 0 0.3718 1.7774 1.5137 H 0 0 0 0 0 0 6.6799 8.4656 -0.1694 H 0 0 0 0 0 0 2.7144 12.0574 0.8429 H 0 0 0 0 0 0 3.0214 12.0900 -0.8744 H 0 0 0 0 0 0 6.8767 11.2522 0.8010 H 0 0 0 0 0 0 7.0620 10.9409 -0.9092 H 0 0 0 0 0 0 5.9019 13.7014 1.9151 H 0 0 0 0 0 0 4.2094 13.5064 2.3548 H 0 0 0 0 0 0 5.2522 12.1019 2.2634 H 0 0 0 0 0 0 4.0788 14.2150 -1.3432 H 0 0 0 0 0 0 3.4217 14.7014 0.2168 H 0 0 0 0 0 0 5.1197 14.9845 -0.1569 H 0 0 0 0 0 0 6.4666 3.5946 -0.1354 H 0 0 0 0 0 0 -1.3296 2.1225 -0.4489 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 30 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 11 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 9 1 0 0 0 7 10 1 0 0 0 9 38 1 0 0 0 9 39 1 0 0 0 9 40 1 0 0 0 10 41 1 0 0 0 11 29 2 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 13 27 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 24 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 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 22 25 1 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04413430 > 2_R_30_4_1_3 > 7_R_10_6_9_8 > -116.038 > 6.21162e-05 > 1 > 2_R_30_4_1_3 > 7_R_10_6_9_8 > 2_R_30_4_1_3 > 7_R_10_6_9_8 > ZINC04413430-1353 $$$$ ZINC04413587 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -8.0132 8.1604 1.8060 C 0 0 0 0 0 0 -7.4133 8.3177 0.4051 C 0 0 0 0 0 0 -7.7862 7.2022 -0.4623 N 0 0 0 0 0 0 -8.6258 7.5218 -1.6157 C 0 0 0 0 0 0 -10.0314 7.9979 -1.2240 C 0 0 0 0 0 0 -7.2060 5.9834 -0.3420 C 0 0 0 0 0 0 -5.8019 5.8962 -0.4699 C 0 0 0 0 0 0 -5.1444 4.6541 -0.4059 C 0 0 0 0 0 0 -5.8754 3.4666 -0.2151 C 0 0 0 0 0 0 -7.2777 3.5488 -0.0906 C 0 0 0 0 0 0 -7.9497 4.7886 -0.1346 C 0 0 0 0 0 0 -9.4072 4.7856 0.0529 N 0 3 0 0 0 0 -10.0785 4.1697 -0.7707 O 0 0 0 0 0 0 -9.8696 5.3414 1.0446 O 0 5 0 0 0 0 -5.1451 2.1887 -0.1520 C 0 0 0 0 0 0 -5.3365 1.1258 0.6634 C 0 0 0 0 0 0 -6.2393 0.9750 1.7908 C 0 0 0 0 0 0 -7.0306 1.7739 2.2833 O 0 0 0 0 0 0 -6.0330 -0.2507 2.2534 N 0 0 0 0 0 0 -5.0333 -0.9137 1.5511 N 0 0 0 0 0 0 -4.5798 -0.1101 0.5719 C 0 0 0 0 0 0 -3.7008 -0.3817 -0.2465 O 0 0 0 0 0 0 -4.6445 -2.2423 1.8905 C 0 0 0 0 0 0 -3.3195 -2.6941 1.6984 C 0 0 0 0 0 0 -2.9522 -4.0018 2.0650 C 0 0 0 0 0 0 -3.8989 -4.8787 2.6319 C 0 0 0 0 0 0 -5.2277 -4.4369 2.8317 C 0 0 0 0 0 0 -5.5906 -3.1241 2.4631 C 0 0 0 0 0 0 -6.2735 -5.3588 3.4340 C 0 0 0 0 0 0 -3.4745 -6.2851 3.0156 C 0 0 0 0 0 0 -9.1017 8.1078 1.7641 H 0 0 0 0 0 0 -7.6565 7.2516 2.2917 H 0 0 0 0 0 0 -7.7449 9.0040 2.4416 H 0 0 0 0 0 0 -6.3284 8.3931 0.4805 H 0 0 0 0 0 0 -7.7461 9.2614 -0.0293 H 0 0 0 0 0 0 -8.1302 8.2911 -2.2098 H 0 0 0 0 0 0 -8.7100 6.6489 -2.2657 H 0 0 0 0 0 0 -10.6237 8.2122 -2.1135 H 0 0 0 0 0 0 -10.5694 7.2443 -0.6506 H 0 0 0 0 0 0 -10.0002 8.9087 -0.6267 H 0 0 0 0 0 0 -5.2162 6.7870 -0.6401 H 0 0 0 0 0 0 -4.0693 4.6189 -0.5077 H 0 0 0 0 0 0 -7.8672 2.6552 0.0489 H 0 0 0 0 0 0 -4.3910 2.0760 -0.9193 H 0 0 0 0 0 0 -6.3959 -0.7138 3.0707 H 0 0 0 0 0 0 -2.5683 -2.0445 1.2727 H 0 0 0 0 0 0 -1.9337 -4.3257 1.9061 H 0 0 0 0 0 0 -6.6119 -2.8052 2.6076 H 0 0 0 0 0 0 -5.9737 -5.6756 4.4332 H 0 0 0 0 0 0 -7.2429 -4.8670 3.5168 H 0 0 0 0 0 0 -6.4025 -6.2459 2.8135 H 0 0 0 0 0 0 -3.6255 -6.4530 4.0821 H 0 0 0 0 0 0 -4.0541 -7.0236 2.4615 H 0 0 0 0 0 0 -2.4202 -6.4570 2.7970 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 3 6 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 41 1 0 0 0 8 9 1 0 0 0 8 42 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 44 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 45 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 46 1 0 0 0 25 26 1 0 0 0 25 47 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 27 29 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 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M CHG 2 12 1 14 -1 M END > ZINC04413587 > 35.2371 > 0.000126093 > 1 > ZINC04413587-1354 $$$$ ZINC04413900 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -3.0711 8.6426 0.1608 C 0 0 0 0 0 0 -1.6864 7.9928 0.0921 C 0 0 0 0 0 0 -1.8346 6.5821 0.0535 O 0 0 0 0 0 0 -0.7396 5.7988 -0.0091 C 0 0 0 0 0 0 0.4061 6.2531 -0.0351 O 0 0 0 0 0 0 -1.0658 4.3375 -0.0429 C 0 0 0 0 0 0 -2.4056 3.8992 -0.0068 C 0 0 0 0 0 0 -2.7518 2.6009 -0.0344 N 0 0 0 0 0 0 -1.7568 1.7364 -0.0976 C 0 0 0 0 0 0 -0.4598 2.0063 -0.1384 N 0 0 0 0 0 0 -0.1128 3.2979 -0.1111 C 0 0 0 0 0 0 1.2088 3.4883 -0.1549 N 0 0 0 0 0 0 -2.2493 0.0290 -0.1357 S 0 0 0 0 0 0 -0.6311 -0.8151 -0.1415 C 0 0 0 0 0 0 -0.7040 -2.3398 -0.1483 C 0 0 0 0 0 0 0.3408 -2.9805 -0.0653 O 0 0 0 0 0 0 -1.9309 -2.8830 -0.2402 N 0 0 0 0 0 0 -2.3367 -4.2452 -0.2685 C 0 0 0 0 0 0 -3.7154 -4.5058 -0.1208 C 0 0 0 0 0 0 -4.2030 -5.8262 -0.1488 C 0 0 0 0 0 0 -3.3183 -6.9098 -0.3308 C 0 0 0 0 0 0 -1.9406 -6.6531 -0.4870 C 0 0 0 0 0 0 -1.4511 -5.3329 -0.4592 C 0 0 0 0 0 0 -3.8371 -8.3409 -0.3614 C 0 0 0 0 0 0 -4.4820 -8.7340 0.9760 C 0 0 0 0 0 0 -4.7929 -8.5675 -1.5422 C 0 0 0 0 0 0 -3.6723 8.3781 -0.7094 H 0 0 0 0 0 0 -3.6105 8.3234 1.0529 H 0 0 0 0 0 0 -2.9878 9.7290 0.1916 H 0 0 0 0 0 0 -1.0922 8.2792 0.9612 H 0 0 0 0 0 0 -1.1539 8.3338 -0.7970 H 0 0 0 0 0 0 -3.2363 4.5875 0.0456 H 0 0 0 0 0 0 1.8446 2.7077 -0.1970 H 0 0 0 0 0 0 1.5982 4.4228 -0.1356 H 0 0 0 0 0 0 -0.0646 -0.4967 -1.0170 H 0 0 0 0 0 0 -0.0647 -0.5044 0.7369 H 0 0 0 0 0 0 -2.6719 -2.1968 -0.2550 H 0 0 0 0 0 0 -4.4141 -3.6942 0.0200 H 0 0 0 0 0 0 -5.2616 -6.0036 -0.0296 H 0 0 0 0 0 0 -1.2456 -7.4672 -0.6315 H 0 0 0 0 0 0 -0.3907 -5.1838 -0.5927 H 0 0 0 0 0 0 -2.9809 -9.0007 -0.5106 H 0 0 0 0 0 0 -5.3584 -8.1246 1.1971 H 0 0 0 0 0 0 -4.7982 -9.7773 0.9683 H 0 0 0 0 0 0 -3.7766 -8.6104 1.7984 H 0 0 0 0 0 0 -4.3057 -8.3272 -2.4878 H 0 0 0 0 0 0 -5.1147 -9.6078 -1.5933 H 0 0 0 0 0 0 -5.6867 -7.9485 -1.4635 H 0 0 0 0 0 0 1 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 9 10 2 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 33 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 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 1 0 0 0 24 26 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 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC04413900 > -127.044 > 0.000108637 > 1 > ZINC04413900-1355 $$$$ ZINC04415909 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -4.7112 0.3375 2.5021 C 0 0 0 0 0 0 -4.9095 0.2029 0.9854 C 0 0 0 0 0 0 -4.1088 1.2466 0.1842 C 0 0 2 0 0 0 -4.3675 2.2334 0.5673 H 0 0 0 0 0 0 -4.4619 1.1814 -1.3139 C 0 0 0 0 0 0 -3.6859 0.7414 -2.1614 O 0 0 0 0 0 0 -5.6940 1.6443 -1.5694 O 0 0 0 0 0 0 -6.1619 1.6635 -2.9156 C 0 0 0 0 0 0 -7.5708 2.2597 -2.9754 C 0 0 0 0 0 0 -8.0299 2.6494 -4.0478 O 0 0 0 0 0 0 -8.2629 2.3285 -1.8294 N 0 0 0 0 0 0 -9.5481 2.9057 -1.7866 N 0 0 0 0 0 0 -10.6641 2.2115 -1.9941 C 0 0 0 0 0 0 -10.7721 0.9964 -2.1589 O 0 0 0 0 0 0 -11.8210 3.2069 -1.9437 C 0 0 0 0 0 0 -12.8247 2.8786 -0.8151 C 0 0 0 0 0 0 -13.9741 3.9022 -0.7614 C 0 0 0 0 0 0 -14.6875 4.0106 -2.1199 C 0 0 0 0 0 0 -13.6992 4.3363 -3.2527 C 0 0 0 0 0 0 -12.5501 3.3124 -3.3021 C 0 0 0 0 0 0 -11.0679 4.4225 -1.6489 N 0 0 0 0 0 0 -9.7514 4.2082 -1.5740 C 0 0 0 0 0 0 -8.8976 5.0545 -1.3239 O 0 0 0 0 0 0 -2.7240 0.9718 0.3913 O 0 0 0 0 0 0 -1.7994 1.9860 0.2497 C 0 0 0 0 0 0 -2.1040 3.3085 -0.1629 C 0 0 0 0 0 0 -1.0839 4.2740 -0.2740 C 0 0 0 0 0 0 0.2487 3.9338 0.0238 C 0 0 0 0 0 0 0.5607 2.6238 0.4312 C 0 0 0 0 0 0 -0.4597 1.6597 0.5412 C 0 0 0 0 0 0 -5.2934 -0.4105 3.0406 H 0 0 0 0 0 0 -3.6639 0.2001 2.7747 H 0 0 0 0 0 0 -5.0204 1.3212 2.8564 H 0 0 0 0 0 0 -5.9730 0.2964 0.7627 H 0 0 0 0 0 0 -4.6177 -0.7996 0.6683 H 0 0 0 0 0 0 -5.4987 2.2618 -3.5435 H 0 0 0 0 0 0 -6.1902 0.6532 -3.3276 H 0 0 0 0 0 0 -7.9214 2.0587 -0.9222 H 0 0 0 0 0 0 -13.2408 1.8826 -0.9797 H 0 0 0 0 0 0 -12.3197 2.8355 0.1513 H 0 0 0 0 0 0 -13.5892 4.8797 -0.4686 H 0 0 0 0 0 0 -14.6899 3.6139 0.0093 H 0 0 0 0 0 0 -15.4646 4.7746 -2.0728 H 0 0 0 0 0 0 -15.1966 3.0709 -2.3401 H 0 0 0 0 0 0 -13.2970 5.3405 -3.1146 H 0 0 0 0 0 0 -14.2238 4.3481 -4.2089 H 0 0 0 0 0 0 -11.8493 3.5768 -4.0964 H 0 0 0 0 0 0 -12.9527 2.3346 -3.5741 H 0 0 0 0 0 0 -11.4907 5.3293 -1.5366 H 0 0 0 0 0 0 -3.1085 3.6121 -0.4102 H 0 0 0 0 0 0 -1.3247 5.2778 -0.5922 H 0 0 0 0 0 0 1.0304 4.6747 -0.0636 H 0 0 0 0 0 0 1.5823 2.3556 0.6577 H 0 0 0 0 0 0 -0.2147 0.6545 0.8518 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 3 5 1 0 0 0 3 24 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 36 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 12 22 1 0 0 0 12 13 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 15 21 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 41 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 43 1 0 0 0 18 44 1 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 21 22 1 0 0 0 21 49 1 0 0 0 22 23 2 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 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04415909 > 3_R_24_5_2_4 > -1.29994 > 5.79564e-05 > 1 > 3_R_24_5_2_4 > 3_R_24_5_2_4 > ZINC04415909-1356 $$$$ ZINC04421316 3D Structure written by MMmdl. 55 55 0 0 1 0 999 V2000 7.6291 1.0624 2.8310 C 0 0 0 0 0 0 6.3640 1.7589 3.3393 C 0 0 0 0 0 0 5.2923 1.4817 2.4547 O 0 0 0 0 0 0 4.0835 1.9963 2.7117 C 0 0 0 0 0 0 3.8007 2.7110 3.6742 O 0 0 0 0 0 0 3.0514 1.6011 1.6611 C 0 0 0 0 0 0 1.6444 2.1551 1.9578 C 0 0 0 0 0 0 0.5880 1.6096 1.0003 C 0 0 0 0 0 0 0.9335 1.0478 -0.0372 O 0 0 0 0 0 0 -0.6877 1.8095 1.3726 N 0 0 0 0 0 0 -1.8900 1.4264 0.7179 C 0 0 0 0 0 0 -1.9622 0.4258 -0.2741 C 0 0 0 0 0 0 -3.1998 0.0917 -0.8489 C 0 0 0 0 0 0 -4.3940 0.7347 -0.4529 C 0 0 0 0 0 0 -4.3288 1.7613 0.5433 C 0 0 0 0 0 0 -3.0752 2.0712 1.1194 C 0 0 0 0 0 0 -5.5171 2.5584 1.0298 C 0 0 0 0 0 0 -5.5351 3.0527 2.1576 O 0 0 0 0 0 0 -6.4887 2.7722 0.1399 N 0 0 0 0 0 0 -7.6862 3.5653 0.3626 C 0 0 0 0 0 0 -8.7486 3.2797 -0.7163 C 0 0 0 0 0 0 -10.0215 4.0968 -0.4552 C 0 0 0 0 0 0 -8.2221 3.5303 -2.1409 C 0 0 0 0 0 0 -5.5463 0.3192 -1.0373 N 0 0 0 0 0 0 -5.6539 0.1258 -2.4788 C 0 0 0 0 0 0 -6.5674 -0.3739 -0.2582 C 0 0 0 0 0 0 7.4876 -0.0173 2.7792 H 0 0 0 0 0 0 7.8966 1.4151 1.8347 H 0 0 0 0 0 0 8.4722 1.2585 3.4933 H 0 0 0 0 0 0 6.5254 2.8363 3.3997 H 0 0 0 0 0 0 6.1173 1.4070 4.3422 H 0 0 0 0 0 0 3.0193 0.5126 1.6080 H 0 0 0 0 0 0 3.3922 1.9518 0.6868 H 0 0 0 0 0 0 1.6517 3.2435 1.8900 H 0 0 0 0 0 0 1.3539 1.8989 2.9779 H 0 0 0 0 0 0 -0.8084 2.3459 2.2170 H 0 0 0 0 0 0 -1.0861 -0.1133 -0.6009 H 0 0 0 0 0 0 -3.2234 -0.6923 -1.5908 H 0 0 0 0 0 0 -3.0300 2.8395 1.8785 H 0 0 0 0 0 0 -6.3906 2.2538 -0.7251 H 0 0 0 0 0 0 -8.0895 3.3431 1.3529 H 0 0 0 0 0 0 -7.4119 4.6215 0.3649 H 0 0 0 0 0 0 -9.0214 2.2253 -0.6458 H 0 0 0 0 0 0 -9.8256 5.1681 -0.5135 H 0 0 0 0 0 0 -10.7988 3.8611 -1.1828 H 0 0 0 0 0 0 -10.4278 3.8877 0.5351 H 0 0 0 0 0 0 -7.8881 4.5612 -2.2634 H 0 0 0 0 0 0 -7.3830 2.8788 -2.3856 H 0 0 0 0 0 0 -8.9977 3.3435 -2.8841 H 0 0 0 0 0 0 -5.3796 -0.8935 -2.7540 H 0 0 0 0 0 0 -6.6741 0.3065 -2.8200 H 0 0 0 0 0 0 -4.9966 0.8119 -3.0157 H 0 0 0 0 0 0 -6.3539 -0.3316 0.8112 H 0 0 0 0 0 0 -7.5491 0.0715 -0.4229 H 0 0 0 0 0 0 -6.6191 -1.4259 -0.5420 H 0 0 0 0 0 0 1 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 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 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 24 1 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 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 22 1 0 0 0 21 23 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 M END > ZINC04421316 > -21.3814 > 0.000140581 > 1 > ZINC04421316-1357 $$$$ ZINC04422729 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 1.5832 6.0700 0.0114 C 0 0 0 0 0 0 2.0183 4.5997 0.0004 C 0 0 0 0 0 0 0.8259 3.6314 0.0075 C 0 0 0 0 0 0 1.2568 2.1603 -0.0033 C 0 0 0 0 0 0 0.0881 1.3548 0.0042 O 0 0 0 0 0 0 0.2292 -0.0174 -0.0034 C 0 0 0 0 0 0 1.4823 -0.6776 -0.0182 C 0 0 0 0 0 0 1.5507 -2.0823 -0.0252 C 0 0 0 0 0 0 0.3699 -2.8549 -0.0176 C 0 0 0 0 0 0 -0.8787 -2.1989 -0.0028 C 0 0 0 0 0 0 -0.9591 -0.7834 0.0044 C 0 0 0 0 0 0 -2.1496 -0.0850 0.0187 O 0 0 0 0 0 0 -3.3702 -0.8086 0.0265 C 0 0 0 0 0 0 -4.5220 0.1975 0.0417 C 0 0 0 0 0 0 0.4120 -4.3262 -0.0246 C 0 0 0 0 0 0 1.5216 -4.9750 -0.0381 N 0 0 0 0 0 0 1.4618 -6.3022 -0.0435 N 0 0 0 0 0 0 2.5894 -7.1196 -0.0579 C 0 0 0 0 0 0 2.2496 -8.5691 -0.0611 C 0 0 0 0 0 0 3.2529 -9.3876 -0.0744 N 0 0 0 0 0 0 4.5397 -8.8743 -0.0844 N 0 0 0 0 0 0 5.2825 -9.5591 -0.0945 H 0 0 0 0 0 0 4.8648 -7.5510 -0.0816 C 0 0 0 0 0 0 6.0453 -7.2150 -0.0913 O 0 0 0 0 0 0 3.7983 -6.6360 -0.0673 N 0 0 0 0 0 0 0.8202 -9.0411 -0.0495 C 0 0 0 0 0 0 2.4492 6.7326 0.0060 H 0 0 0 0 0 0 0.9775 6.3095 -0.8633 H 0 0 0 0 0 0 0.9946 6.3015 0.8998 H 0 0 0 0 0 0 2.6521 4.4058 0.8669 H 0 0 0 0 0 0 2.6351 4.4138 -0.8799 H 0 0 0 0 0 0 0.1912 3.8229 -0.8586 H 0 0 0 0 0 0 0.2080 3.8150 0.8874 H 0 0 0 0 0 0 1.8682 1.9477 0.8752 H 0 0 0 0 0 0 1.8513 1.9557 -0.8952 H 0 0 0 0 0 0 2.4115 -0.1297 -0.0245 H 0 0 0 0 0 0 2.5198 -2.5625 -0.0365 H 0 0 0 0 0 0 -1.7735 -2.8008 0.0029 H 0 0 0 0 0 0 -3.4458 -1.4386 -0.8610 H 0 0 0 0 0 0 -3.4296 -1.4468 0.9095 H 0 0 0 0 0 0 -5.4865 -0.3099 0.0482 H 0 0 0 0 0 0 -4.4703 0.8342 0.9252 H 0 0 0 0 0 0 -4.4864 0.8424 -0.8366 H 0 0 0 0 0 0 -0.5392 -4.8608 -0.0180 H 0 0 0 0 0 0 0.5580 -6.7463 -0.0368 H 0 0 0 0 0 0 0.2836 -8.6904 -0.9313 H 0 0 0 0 0 0 0.7756 -10.1307 -0.0540 H 0 0 0 0 0 0 0.3006 -8.6983 0.8454 H 0 0 0 0 0 0 1 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 4 35 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 15 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 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 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 17 18 1 0 0 0 17 45 1 0 0 0 18 25 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 1 0 0 0 21 23 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC04422729 > 27.7725 > 9.12064e-05 > 1 > ZINC04422729-1358 $$$$ ZINC04422729 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 1.6221 6.0676 0.0126 C 0 0 0 0 0 0 2.0450 4.5937 0.0029 C 0 0 0 0 0 0 0.8445 3.6354 0.0081 C 0 0 0 0 0 0 1.2629 2.1607 -0.0015 C 0 0 0 0 0 0 0.0875 1.3653 0.0042 O 0 0 0 0 0 0 0.2162 -0.0082 -0.0027 C 0 0 0 0 0 0 1.4633 -0.6797 -0.0154 C 0 0 0 0 0 0 1.5187 -2.0850 -0.0219 C 0 0 0 0 0 0 0.3310 -2.8469 -0.0159 C 0 0 0 0 0 0 -0.9114 -2.1794 -0.0033 C 0 0 0 0 0 0 -0.9791 -0.7633 0.0034 C 0 0 0 0 0 0 -2.1632 -0.0541 0.0157 O 0 0 0 0 0 0 -3.3900 -0.7672 0.0223 C 0 0 0 0 0 0 -4.5333 0.2487 0.0356 C 0 0 0 0 0 0 0.3587 -4.3187 -0.0225 C 0 0 0 0 0 0 1.4604 -4.9815 -0.0340 N 0 0 0 0 0 0 1.3768 -6.3088 -0.0391 N 0 0 0 0 0 0 2.4379 -7.1485 -0.0511 C 0 0 0 0 0 0 2.2630 -8.5538 -0.0558 C 0 0 0 0 0 0 3.3357 -9.3806 -0.0678 N 0 0 0 0 0 0 4.5649 -8.8442 -0.0751 N 0 0 0 0 0 0 5.7932 -6.0555 -0.0727 H 0 0 0 0 0 0 4.6705 -7.5104 -0.0702 C 0 0 0 0 0 0 5.9104 -6.9897 -0.0776 O 0 0 0 0 0 0 3.6832 -6.6237 -0.0586 N 0 0 0 0 0 0 0.8979 -9.2131 -0.0479 C 0 0 0 0 0 0 2.4934 6.7231 0.0086 H 0 0 0 0 0 0 1.0199 6.3118 -0.8632 H 0 0 0 0 0 0 1.0337 6.3042 0.8998 H 0 0 0 0 0 0 2.6755 4.3949 0.8706 H 0 0 0 0 0 0 2.6618 4.4025 -0.8763 H 0 0 0 0 0 0 0.2129 3.8321 -0.8591 H 0 0 0 0 0 0 0.2266 3.8245 0.8868 H 0 0 0 0 0 0 1.8710 1.9431 0.8780 H 0 0 0 0 0 0 1.8571 1.9508 -0.8924 H 0 0 0 0 0 0 2.3969 -0.1396 -0.0204 H 0 0 0 0 0 0 2.4822 -2.5756 -0.0316 H 0 0 0 0 0 0 -1.8112 -2.7739 0.0012 H 0 0 0 0 0 0 -3.4699 -1.3969 -0.8651 H 0 0 0 0 0 0 -3.4560 -1.4046 0.9053 H 0 0 0 0 0 0 -5.5020 -0.2506 0.0411 H 0 0 0 0 0 0 -4.4773 0.8853 0.9189 H 0 0 0 0 0 0 -4.4911 0.8929 -0.8429 H 0 0 0 0 0 0 -0.5991 -4.8419 -0.0173 H 0 0 0 0 0 0 0.4761 -6.7619 -0.0340 H 0 0 0 0 0 0 0.3297 -8.9164 -0.9294 H 0 0 0 0 0 0 0.9866 -10.3003 -0.0533 H 0 0 0 0 0 0 0.3437 -8.9241 0.8449 H 0 0 0 0 0 0 1 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 4 35 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 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 10 2 0 0 0 9 15 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 1 0 0 0 13 39 1 0 0 0 13 40 1 0 0 0 14 41 1 0 0 0 14 42 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 17 18 1 0 0 0 17 45 1 0 0 0 18 25 2 0 0 0 18 19 1 0 0 0 19 26 1 0 0 0 19 20 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 26 46 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 M END > ZINC04422729 > -11.8118 > 0.000106737 > 1 > ZINC04422729-1359 $$$$ ZINC04424136 3D Structure written by MMmdl. 58 61 0 0 1 0 999 V2000 2.3128 0.3372 13.6872 C 0 0 0 0 0 0 1.7374 0.5726 12.2861 C 0 0 0 0 0 0 2.6783 0.0850 11.1752 C 0 0 0 0 0 0 2.1020 0.3208 9.7714 C 0 0 0 0 0 0 3.0423 -0.1664 8.6588 C 0 0 0 0 0 0 2.4704 0.0671 7.2560 C 0 0 0 0 0 0 3.4085 -0.4144 6.3053 O 0 0 0 0 0 0 3.1023 -0.2975 4.9670 C 0 0 0 0 0 0 4.0618 -0.7705 4.0509 C 0 0 0 0 0 0 3.8376 -0.6925 2.6633 C 0 0 0 0 0 0 2.6403 -0.1369 2.1679 C 0 0 0 0 0 0 1.6720 0.3377 3.0797 C 0 0 0 0 0 0 1.8994 0.2599 4.4673 C 0 0 0 0 0 0 2.3954 -0.0567 0.6618 C 0 0 1 0 0 0 3.2291 -0.5165 0.1295 H 0 0 0 0 0 0 1.1041 -0.7689 0.2290 C 0 0 0 0 0 0 0.0454 -0.0886 -0.2831 C 0 0 0 0 0 0 -1.2663 -0.7434 -0.6943 C 0 0 0 0 0 0 -1.4969 -2.1036 0.0072 C 0 0 0 0 0 0 -0.2167 -2.9674 -0.1108 C 0 0 0 0 0 0 1.0608 -2.2469 0.3375 C 0 0 0 0 0 0 2.0155 -2.9243 0.7138 O 0 0 0 0 0 0 -1.8777 -1.8812 1.4890 C 0 0 0 0 0 0 -2.6610 -2.8391 -0.6824 C 0 0 0 0 0 0 0.1089 1.2897 -0.4712 N 0 0 0 0 0 0 1.2925 1.9877 -0.2611 C 0 0 0 0 0 0 2.3375 1.3378 0.2462 N 0 0 0 0 0 0 3.3659 2.2171 0.3156 N 0 0 0 0 0 0 2.9023 3.3541 -0.1373 N 0 0 0 0 0 0 1.5694 3.2515 -0.5216 N 0 0 0 0 0 0 2.4920 -0.7232 13.8680 H 0 0 0 0 0 0 3.2581 0.8643 13.8200 H 0 0 0 0 0 0 1.6249 0.6924 14.4551 H 0 0 0 0 0 0 1.5350 1.6366 12.1554 H 0 0 0 0 0 0 0.7760 0.0639 12.2029 H 0 0 0 0 0 0 2.8804 -0.9785 11.3112 H 0 0 0 0 0 0 3.6392 0.5943 11.2637 H 0 0 0 0 0 0 1.9010 1.3843 9.6351 H 0 0 0 0 0 0 1.1416 -0.1889 9.6825 H 0 0 0 0 0 0 3.2453 -1.2302 8.7887 H 0 0 0 0 0 0 4.0036 0.3424 8.7411 H 0 0 0 0 0 0 2.2902 1.1324 7.1025 H 0 0 0 0 0 0 1.5215 -0.4612 7.1508 H 0 0 0 0 0 0 4.9815 -1.1999 4.4204 H 0 0 0 0 0 0 4.5893 -1.0681 1.9841 H 0 0 0 0 0 0 0.7482 0.7677 2.7204 H 0 0 0 0 0 0 1.1345 0.6362 5.1285 H 0 0 0 0 0 0 -2.1041 -0.0685 -0.5098 H 0 0 0 0 0 0 -1.2253 -0.8929 -1.7749 H 0 0 0 0 0 0 -0.3218 -3.8842 0.4699 H 0 0 0 0 0 0 -0.0667 -3.2726 -1.1465 H 0 0 0 0 0 0 -2.7991 -1.3046 1.5797 H 0 0 0 0 0 0 -2.0384 -2.8299 2.0029 H 0 0 0 0 0 0 -1.1087 -1.3424 2.0435 H 0 0 0 0 0 0 -2.4496 -3.0289 -1.7356 H 0 0 0 0 0 0 -2.8568 -3.8038 -0.2123 H 0 0 0 0 0 0 -3.5841 -2.2597 -0.6350 H 0 0 0 0 0 0 -0.6587 1.8093 -0.8708 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 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 44 1 0 0 0 10 11 1 0 0 0 10 45 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 16 1 0 0 0 16 21 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 18 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 22 2 0 0 0 23 52 1 0 0 0 23 53 1 0 0 0 23 54 1 0 0 0 24 55 1 0 0 0 24 56 1 0 0 0 24 57 1 0 0 0 25 26 1 0 0 0 25 58 1 0 0 0 26 30 2 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 29 30 1 0 0 0 M END > ZINC04424136 > 14_S_27_16_11_15 > 31.897 > 6.90818e-05 > 1 > 14_S_27_16_11_15 > 14_S_27_16_11_15 > ZINC04424136-1360 $$$$ ZINC04444563 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 -1.1873 -6.2831 -1.3523 C 0 0 0 0 0 0 -0.1989 -5.3053 -1.6436 O 0 0 0 0 0 0 -0.2439 -4.1108 -0.9601 C 0 0 0 0 0 0 -1.2291 -3.7752 -0.0056 C 0 0 0 0 0 0 -1.1920 -2.5289 0.6430 C 0 0 0 0 0 0 -0.1698 -1.5888 0.3646 C 0 0 0 0 0 0 0.8191 -1.9105 -0.6146 C 0 0 0 0 0 0 0.7621 -3.1729 -1.2502 C 0 0 0 0 0 0 1.9160 -0.9858 -0.9951 N 0 3 0 0 0 0 2.9277 -1.4673 -1.4939 O 0 0 0 0 0 0 1.7728 0.2217 -0.8121 O 0 5 0 0 0 0 -0.1403 -0.3239 1.0217 N 0 0 0 0 0 0 -0.6253 0.0552 2.2167 C 0 0 0 0 0 0 -1.2619 -0.6769 2.9701 O 0 0 0 0 0 0 -0.3385 1.5025 2.6300 C 0 0 0 0 0 0 0.6582 2.0583 1.7749 O 0 0 0 0 0 0 1.0427 3.3282 1.9475 C 0 0 0 0 0 0 0.5936 4.0914 2.8026 O 0 0 0 0 0 0 2.1226 3.7423 0.9461 C 0 0 0 0 0 0 2.4701 5.1077 1.1303 O 0 0 0 0 0 0 3.4323 5.6389 0.3015 C 0 0 0 0 0 0 4.0969 4.9049 -0.7231 C 0 0 0 0 0 0 5.0758 5.5187 -1.5358 C 0 0 0 0 0 0 5.3788 6.8712 -1.3101 C 0 0 0 0 0 0 4.7365 7.5934 -0.3146 C 0 0 0 0 0 0 3.7607 6.9983 0.5029 C 0 0 0 0 0 0 5.2237 9.0149 -0.2586 C 0 0 0 0 0 0 6.1267 9.1438 -1.5093 C 0 0 0 0 0 0 6.3796 7.7155 -2.0499 C 0 0 0 0 0 0 -1.0062 -7.1698 -1.9597 H 0 0 0 0 0 0 -1.1509 -6.5881 -0.3055 H 0 0 0 0 0 0 -2.1886 -5.9209 -1.5892 H 0 0 0 0 0 0 -2.0281 -4.4548 0.2491 H 0 0 0 0 0 0 -1.9735 -2.3128 1.3564 H 0 0 0 0 0 0 1.5076 -3.4336 -1.9876 H 0 0 0 0 0 0 0.4278 0.3908 0.5784 H 0 0 0 0 0 0 -1.2649 2.0764 2.5686 H 0 0 0 0 0 0 -0.0032 1.5179 3.6687 H 0 0 0 0 0 0 2.9979 3.1084 1.0910 H 0 0 0 0 0 0 1.7455 3.5829 -0.0646 H 0 0 0 0 0 0 3.8743 3.8654 -0.9076 H 0 0 0 0 0 0 5.5787 4.9601 -2.3114 H 0 0 0 0 0 0 3.2662 7.5681 1.2759 H 0 0 0 0 0 0 4.3933 9.7218 -0.2732 H 0 0 0 0 0 0 5.7933 9.1637 0.6594 H 0 0 0 0 0 0 5.5780 9.7027 -2.2684 H 0 0 0 0 0 0 7.0477 9.6934 -1.3134 H 0 0 0 0 0 0 7.3866 7.3731 -1.8093 H 0 0 0 0 0 0 6.2363 7.6507 -3.1290 H 0 0 0 0 0 0 1 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 12 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 35 1 0 0 0 9 10 2 0 0 0 9 11 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 17 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 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 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 CHG 2 9 1 11 -1 M END > ZINC04444563 > 25.1981 > 0.000123064 > 1 > ZINC04444563-1361 $$$$ ZINC04445240 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 0.5483 -1.4869 3.3203 C 0 0 0 0 0 0 1.1894 -0.3052 2.5575 C 0 0 0 0 0 0 2.7140 -0.4539 2.7247 C 0 0 0 0 0 0 0.7355 0.9923 3.2604 C 0 0 0 0 0 0 0.7698 -0.3815 1.0434 C 0 0 1 0 0 0 0.8325 -1.4458 0.8077 H 0 0 0 0 0 0 -0.6984 0.0068 0.7659 C 0 0 0 0 0 0 -0.8725 1.4848 0.4851 C 0 0 0 0 0 0 0.0958 2.2886 0.0068 C 0 0 0 0 0 0 1.5029 1.7876 -0.3118 C 0 0 2 0 0 0 1.5575 1.8813 -1.3959 H 0 0 0 0 0 0 1.6963 0.2713 -0.0209 C 0 0 0 0 0 0 2.5906 2.7356 0.2795 C 0 0 2 0 0 0 2.4325 2.7101 1.3546 H 0 0 0 0 0 0 2.3841 4.2268 -0.1170 C 0 0 0 0 0 0 0.9561 4.6603 0.2635 C 0 0 0 0 0 0 -0.1672 3.7652 -0.2522 C 0 0 1 0 0 0 -0.4713 4.0183 -1.6697 C 0 0 0 0 0 0 -0.7162 4.2109 -2.7824 N 0 0 0 0 0 0 0.6669 5.6527 1.0061 N 0 0 0 0 0 0 3.3517 5.0642 0.6146 C 0 0 0 0 0 0 4.1052 5.7240 1.1991 N 0 0 0 0 0 0 2.5882 4.4931 -1.5521 C 0 0 0 0 0 0 2.7465 4.7116 -2.6793 N 0 0 0 0 0 0 4.0485 2.2683 0.1206 C 0 0 0 0 0 0 4.8826 2.2640 1.2622 C 0 0 0 0 0 0 6.2276 1.8602 1.1957 C 0 0 0 0 0 0 6.7539 1.4572 -0.0519 C 0 0 0 0 0 0 5.9417 1.4659 -1.1997 C 0 0 0 0 0 0 4.5873 1.8730 -1.1297 C 0 0 0 0 0 0 3.7596 1.8929 -2.2275 O 0 0 0 0 0 0 4.3385 1.7870 -3.5210 C 0 0 0 0 0 0 6.9435 1.8846 2.3715 O 0 0 0 0 0 0 8.3207 1.5417 2.3246 C 0 0 0 0 0 0 0.8562 -2.4482 2.9067 H 0 0 0 0 0 0 0.8382 -1.4865 4.3719 H 0 0 0 0 0 0 -0.5404 -1.4573 3.2961 H 0 0 0 0 0 0 3.2493 0.4050 2.3286 H 0 0 0 0 0 0 2.9972 -0.5378 3.7747 H 0 0 0 0 0 0 3.0890 -1.3431 2.2164 H 0 0 0 0 0 0 -0.3506 1.0718 3.3060 H 0 0 0 0 0 0 1.0928 1.0265 4.2904 H 0 0 0 0 0 0 1.1019 1.8865 2.7695 H 0 0 0 0 0 0 -1.3520 -0.2809 1.5880 H 0 0 0 0 0 0 -1.0650 -0.5334 -0.1080 H 0 0 0 0 0 0 -1.8625 1.8805 0.6649 H 0 0 0 0 0 0 2.7404 0.0095 0.1378 H 0 0 0 0 0 0 1.4638 -0.2376 -0.9582 H 0 0 0 0 0 0 1.4456 6.2090 1.3447 H 0 0 0 0 0 0 -1.0819 4.0378 0.2758 H 0 0 0 0 0 0 4.4990 2.5760 2.2231 H 0 0 0 0 0 0 7.7788 1.1366 -0.1567 H 0 0 0 0 0 0 6.3866 1.1474 -2.1296 H 0 0 0 0 0 0 3.5686 1.9652 -4.2718 H 0 0 0 0 0 0 5.1212 2.5319 -3.6722 H 0 0 0 0 0 0 4.7450 0.7904 -3.6957 H 0 0 0 0 0 0 8.4634 0.5095 2.0023 H 0 0 0 0 0 0 8.8754 2.2082 1.6628 H 0 0 0 0 0 0 8.7491 1.6372 3.3223 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 5 1 0 0 0 3 38 1 0 0 0 3 39 1 0 0 0 3 40 1 0 0 0 4 41 1 0 0 0 4 42 1 0 0 0 4 43 1 0 0 0 5 6 1 0 0 0 5 12 1 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 2 0 0 0 8 46 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 10 13 1 0 0 0 12 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 25 1 0 0 0 15 16 1 0 0 0 15 21 1 0 0 0 15 23 1 0 0 0 16 17 1 0 0 0 16 20 2 0 0 0 17 18 1 0 0 0 17 50 1 0 0 0 18 19 3 0 0 0 20 49 1 0 0 0 21 22 3 0 0 0 23 24 3 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 33 1 0 0 0 28 29 2 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 53 1 0 0 0 30 31 1 0 0 0 31 32 1 0 0 0 32 54 1 0 0 0 32 55 1 0 0 0 32 56 1 0 0 0 33 34 1 0 0 0 34 57 1 0 0 0 34 58 1 0 0 0 34 59 1 0 0 0 M END > ZINC04445240 > 5_S_2_12_7_6 > 10_R_9_13_12_11 > 13_R_25_15_10_14 > 46.7363 > 0.000103434 > 1 > 5_S_2_12_7_6 > 10_R_9_13_12_11 > 13_R_25_15_10_14 > 17_S_18_16_9_50 > 5_S_2_12_7_6 > 10_R_9_13_12_11 > 13_R_25_15_10_14 > 17_S_18_16_9_50 > ZINC04445240-1362 $$$$ ZINC04455831 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -8.1527 7.4287 1.9876 C 0 0 0 0 0 0 -6.7217 6.8898 2.1025 C 0 0 0 0 0 0 -6.4532 5.7197 1.1442 C 0 0 0 0 0 0 -5.0234 5.1783 1.2565 C 0 0 0 0 0 0 -4.8774 4.1065 0.3359 O 0 0 0 0 0 0 -3.6656 3.4555 0.2752 C 0 0 0 0 0 0 -3.5661 2.3817 -0.6306 C 0 0 0 0 0 0 -2.3666 1.6564 -0.7614 C 0 0 0 0 0 0 -1.2383 1.9946 0.0172 C 0 0 0 0 0 0 -1.3333 3.0730 0.9238 C 0 0 0 0 0 0 -2.5337 3.7979 1.0552 C 0 0 0 0 0 0 -0.0753 1.3005 -0.1097 N 0 0 0 0 0 0 -0.0430 -0.0826 0.1852 C 0 0 0 0 0 0 -1.0392 -0.7301 0.8362 C 0 0 0 0 0 0 -1.0680 -2.2192 1.1216 C 0 0 0 0 0 0 -0.0626 -2.9881 0.2587 C 0 0 0 0 0 0 1.2955 -2.2878 0.2892 C 0 0 0 0 0 0 1.2127 -0.8397 -0.2613 C 0 0 2 0 0 0 1.1146 -0.9261 -1.3451 H 0 0 0 0 0 0 2.4859 -0.0220 0.0348 C 0 0 0 0 0 0 2.3024 1.3881 -0.4671 C 0 0 0 0 0 0 1.0838 1.9726 -0.5550 C 0 0 0 0 0 0 1.0032 3.2508 -1.0964 N 0 0 0 0 0 0 3.4944 2.0329 -0.9168 C 0 0 0 0 0 0 4.4325 2.6009 -1.2826 N 0 0 0 0 0 0 2.7683 0.0615 1.4748 C 0 0 0 0 0 0 2.9865 0.1326 2.6100 N 0 0 0 0 0 0 3.6442 -0.6490 -0.6210 C 0 0 0 0 0 0 4.5493 -1.1440 -1.1450 N 0 0 0 0 0 0 -8.3587 7.7932 0.9806 H 0 0 0 0 0 0 -8.8864 6.6563 2.2206 H 0 0 0 0 0 0 -8.3137 8.2569 2.6784 H 0 0 0 0 0 0 -6.5396 6.5710 3.1298 H 0 0 0 0 0 0 -6.0166 7.6974 1.9013 H 0 0 0 0 0 0 -6.6352 6.0377 0.1169 H 0 0 0 0 0 0 -7.1578 4.9117 1.3453 H 0 0 0 0 0 0 -4.8387 4.8304 2.2742 H 0 0 0 0 0 0 -4.3091 5.9713 1.0294 H 0 0 0 0 0 0 -4.4226 2.1126 -1.2315 H 0 0 0 0 0 0 -2.3119 0.8381 -1.4646 H 0 0 0 0 0 0 -0.4785 3.3420 1.5277 H 0 0 0 0 0 0 -2.5593 4.6111 1.7641 H 0 0 0 0 0 0 -1.9051 -0.1951 1.1994 H 0 0 0 0 0 0 -0.8578 -2.3689 2.1816 H 0 0 0 0 0 0 -2.0745 -2.5988 0.9421 H 0 0 0 0 0 0 0.0283 -4.0152 0.6152 H 0 0 0 0 0 0 -0.4230 -3.0474 -0.7696 H 0 0 0 0 0 0 1.6535 -2.2893 1.3199 H 0 0 0 0 0 0 2.0203 -2.8686 -0.2837 H 0 0 0 0 0 0 0.1129 3.7171 -1.2225 H 0 0 0 0 0 0 1.8005 3.7692 -1.4498 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 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 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 12 22 1 0 0 0 12 13 1 0 0 0 13 18 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 18 1 0 0 0 17 48 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 20 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 3 0 0 0 26 27 3 0 0 0 28 29 3 0 0 0 M END > ZINC04455831 > 18_R_13_20_17_19 > 30.6449 > 9.23991e-05 > 1 > 18_R_13_20_17_19 > 18_R_13_20_17_19 > ZINC04455831-1363 $$$$ ZINC04457508 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 6.8454 -1.5353 2.2661 C 0 0 0 0 0 0 6.2354 -1.7939 0.8838 C 0 0 0 0 0 0 4.7252 -2.0593 0.9487 C 0 0 0 0 0 0 4.1158 -2.3143 -0.4423 C 0 0 0 0 0 0 2.6702 -2.5986 -0.3697 N 0 0 0 0 0 0 2.3011 -4.0243 -0.3471 C 0 0 0 0 0 0 2.1611 -4.5986 -1.7609 C 0 0 0 0 0 0 2.8489 -4.1463 -2.6762 O 0 0 0 0 0 0 1.2802 -5.6011 -1.8972 N 0 0 0 0 0 0 0.9347 -6.3297 -3.0546 C 0 0 0 0 0 0 1.4349 -6.1321 -4.3717 C 0 0 0 0 0 0 0.7813 -7.0871 -5.0968 C 0 0 0 0 0 0 -0.0448 -7.8063 -4.2910 O 0 0 0 0 0 0 0.0600 -7.3136 -2.9851 N 0 0 0 0 0 0 0.8052 -7.4669 -6.5362 C 0 0 0 0 0 0 1.7170 -1.6609 -0.1351 C 0 0 0 0 0 0 0.5608 -1.9496 0.1755 O 0 0 0 0 0 0 2.0800 -0.2074 -0.2636 C 0 0 0 0 0 0 2.5396 0.3235 -1.4885 C 0 0 0 0 0 0 2.8516 1.6926 -1.5967 C 0 0 0 0 0 0 2.6926 2.5590 -0.4975 C 0 0 0 0 0 0 2.2015 2.0306 0.7223 C 0 0 0 0 0 0 1.8903 0.6606 0.8317 C 0 0 0 0 0 0 3.0247 3.8815 -0.6947 O 0 0 0 0 0 0 2.8628 4.7856 0.3883 C 0 0 0 0 0 0 3.2945 6.1804 -0.0787 C 0 0 0 0 0 0 3.1594 7.2432 1.0221 C 0 0 0 0 0 0 3.5921 8.6370 0.5516 C 0 0 0 0 0 0 6.3919 -0.6649 2.7415 H 0 0 0 0 0 0 6.7048 -2.3906 2.9277 H 0 0 0 0 0 0 7.9170 -1.3489 2.1892 H 0 0 0 0 0 0 6.7395 -2.6436 0.4211 H 0 0 0 0 0 0 6.4285 -0.9341 0.2404 H 0 0 0 0 0 0 4.2359 -1.2052 1.4188 H 0 0 0 0 0 0 4.5348 -2.9172 1.5950 H 0 0 0 0 0 0 4.6288 -3.1604 -0.9020 H 0 0 0 0 0 0 4.3293 -1.4811 -1.1087 H 0 0 0 0 0 0 3.0820 -4.5872 0.1650 H 0 0 0 0 0 0 1.3929 -4.2144 0.2276 H 0 0 0 0 0 0 0.7754 -5.8801 -1.0723 H 0 0 0 0 0 0 2.1532 -5.4079 -4.7261 H 0 0 0 0 0 0 1.1169 -8.5046 -6.6544 H 0 0 0 0 0 0 -0.1850 -7.3583 -6.9783 H 0 0 0 0 0 0 1.4979 -6.8379 -7.0949 H 0 0 0 0 0 0 2.6536 -0.3193 -2.3502 H 0 0 0 0 0 0 3.2116 2.0874 -2.5356 H 0 0 0 0 0 0 2.0487 2.6553 1.5886 H 0 0 0 0 0 0 1.5042 0.2714 1.7632 H 0 0 0 0 0 0 1.8196 4.8088 0.7077 H 0 0 0 0 0 0 3.4752 4.4732 1.2357 H 0 0 0 0 0 0 4.3287 6.1372 -0.4227 H 0 0 0 0 0 0 2.6948 6.4685 -0.9430 H 0 0 0 0 0 0 2.1247 7.2849 1.3652 H 0 0 0 0 0 0 3.7588 6.9533 1.8862 H 0 0 0 0 0 0 4.6360 8.6416 0.2360 H 0 0 0 0 0 0 2.9866 8.9760 -0.2897 H 0 0 0 0 0 0 3.4852 9.3692 1.3526 H 0 0 0 0 0 0 1 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 6 1 0 0 0 5 16 1 0 0 0 6 7 1 0 0 0 6 38 1 0 0 0 6 39 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 40 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 42 1 0 0 0 15 43 1 0 0 0 15 44 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 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 24 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M END > ZINC04457508 > -9.98387 > 0.000104368 > 1 > ZINC04457508-1364 $$$$ ZINC04459056 3D Structure written by MMmdl. 56 57 0 0 1 0 999 V2000 0.0718 4.1893 2.7714 C 0 0 0 0 0 0 -1.2269 3.6446 2.2883 C 0 0 0 0 0 0 -1.6105 2.4201 1.8209 C 0 0 0 0 0 0 -2.9928 2.6022 1.5388 C 0 0 0 0 0 0 -3.4113 3.8224 1.8098 N 0 0 0 0 0 0 -2.2848 4.4993 2.2913 O 0 0 0 0 0 0 -3.8892 1.6411 1.0266 N 0 0 0 0 0 0 -3.6566 0.3632 0.6918 C 0 0 0 0 0 0 -2.5602 -0.1893 0.7744 O 0 0 0 0 0 0 -4.8679 -0.4089 0.1562 C 0 0 0 0 0 0 -4.6049 -1.8467 -0.0569 N 0 0 0 0 0 0 -4.6022 -2.6940 1.1528 C 0 0 0 0 0 0 -6.0094 -2.9869 1.7312 C 0 0 0 0 0 0 -6.9582 -3.6517 0.7195 C 0 0 0 0 0 0 -5.8949 -3.8456 2.9991 C 0 0 0 0 0 0 -4.5034 -2.4118 -1.2890 C 0 0 0 0 0 0 -4.5370 -3.6282 -1.4745 O 0 0 0 0 0 0 -4.3573 -1.5140 -2.4867 C 0 0 0 0 0 0 -3.2660 -0.6276 -2.6045 C 0 0 0 0 0 0 -3.1442 0.2044 -3.7335 C 0 0 0 0 0 0 -4.0961 0.1594 -4.7792 C 0 0 0 0 0 0 -5.1706 -0.7573 -4.6667 C 0 0 0 0 0 0 -5.2937 -1.5896 -3.5368 C 0 0 0 0 0 0 -3.9262 1.0853 -5.9973 C 0 0 0 0 0 0 -5.0539 0.9218 -7.0395 C 0 0 0 0 0 0 -3.9286 2.5550 -5.5321 C 0 0 0 0 0 0 -2.5900 0.7723 -6.6988 C 0 0 0 0 0 0 0.3851 5.0350 2.1594 H 0 0 0 0 0 0 -0.0149 4.5313 3.8026 H 0 0 0 0 0 0 0.8535 3.4311 2.7293 H 0 0 0 0 0 0 -1.0004 1.5372 1.7001 H 0 0 0 0 0 0 -4.8267 1.9845 0.9002 H 0 0 0 0 0 0 -5.6738 -0.3055 0.8810 H 0 0 0 0 0 0 -5.2404 0.0891 -0.7393 H 0 0 0 0 0 0 -4.0831 -3.6356 0.9608 H 0 0 0 0 0 0 -3.9958 -2.2061 1.9166 H 0 0 0 0 0 0 -6.4662 -2.0452 2.0347 H 0 0 0 0 0 0 -6.5382 -4.5830 0.3367 H 0 0 0 0 0 0 -7.9211 -3.8855 1.1745 H 0 0 0 0 0 0 -7.1573 -3.0037 -0.1339 H 0 0 0 0 0 0 -5.2671 -3.3629 3.7489 H 0 0 0 0 0 0 -6.8721 -4.0153 3.4525 H 0 0 0 0 0 0 -5.4582 -4.8208 2.7796 H 0 0 0 0 0 0 -2.5109 -0.5893 -1.8319 H 0 0 0 0 0 0 -2.3003 0.8754 -3.7927 H 0 0 0 0 0 0 -5.9177 -0.8503 -5.4393 H 0 0 0 0 0 0 -6.1139 -2.2911 -3.4735 H 0 0 0 0 0 0 -6.0318 1.1509 -6.6146 H 0 0 0 0 0 0 -4.9104 1.5933 -7.8867 H 0 0 0 0 0 0 -5.0871 -0.0915 -7.4416 H 0 0 0 0 0 0 -3.1064 2.7729 -4.8507 H 0 0 0 0 0 0 -3.8334 3.2401 -6.3751 H 0 0 0 0 0 0 -4.8558 2.8006 -5.0131 H 0 0 0 0 0 0 -2.5516 -0.2688 -7.0217 H 0 0 0 0 0 0 -2.4469 1.3952 -7.5823 H 0 0 0 0 0 0 -1.7332 0.9413 -6.0468 H 0 0 0 0 0 0 1 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 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 11 16 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 37 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 41 1 0 0 0 15 42 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 24 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 27 56 1 0 0 0 M END > ZINC04459056 > -18.1294 > 6.67676e-05 > 1 > ZINC04459056-1365 $$$$ ZINC04459262 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 1.6802 -0.3017 0.6021 C 0 0 0 0 0 0 1.2737 0.5892 -0.5880 C 0 0 0 0 0 0 1.8999 0.0365 -1.8802 C 0 0 0 0 0 0 -0.2651 0.7459 -0.7028 C 0 0 2 0 0 0 -0.6871 -0.2349 -0.9358 H 0 0 0 0 0 0 -0.6941 1.7247 -1.8106 C 0 0 0 0 0 0 -0.8149 1.2018 0.5701 N 0 0 0 0 0 0 -1.9779 0.8080 1.1054 C 0 0 0 0 0 0 -2.7623 0.0517 0.5364 O 0 0 0 0 0 0 -2.3111 1.4232 2.4346 C 0 0 0 0 0 0 -1.2988 1.7333 3.3732 C 0 0 0 0 0 0 -1.6319 2.2976 4.6200 C 0 0 0 0 0 0 -2.9811 2.5430 4.9525 C 0 0 0 0 0 0 -3.9939 2.2230 4.0247 C 0 0 0 0 0 0 -3.6595 1.6611 2.7772 C 0 0 0 0 0 0 -3.3375 3.1666 6.2986 C 0 0 0 0 0 0 -2.8687 2.4770 7.5224 N 0 0 0 0 0 0 -2.4387 3.2677 8.6404 C 0 0 0 0 0 0 -2.8500 4.6119 8.8241 C 0 0 0 0 0 0 -2.3641 5.3776 9.9124 C 0 0 0 0 0 0 -1.4586 4.7821 10.8188 C 0 0 0 0 0 0 -1.0588 3.4434 10.6556 C 0 0 0 0 0 0 -1.5618 2.6851 9.5849 C 0 0 0 0 0 0 -1.1794 1.3770 9.4447 O 0 0 0 0 0 0 -2.1770 0.5225 8.8828 C 0 0 0 0 0 0 -2.8196 1.1218 7.6195 C 0 0 0 0 0 0 -3.3284 0.3504 6.8068 O 0 0 0 0 0 0 -2.7757 6.7955 10.1303 C 0 0 0 0 0 0 -2.3686 7.4827 11.0649 O 0 0 0 0 0 0 -3.7519 7.4173 9.1375 C 0 0 0 0 0 0 1.2344 -1.2939 0.5210 H 0 0 0 0 0 0 2.7621 -0.4290 0.6488 H 0 0 0 0 0 0 1.3712 0.1207 1.5580 H 0 0 0 0 0 0 1.7066 1.5762 -0.4162 H 0 0 0 0 0 0 1.7627 0.7151 -2.7216 H 0 0 0 0 0 0 2.9747 -0.1080 -1.7666 H 0 0 0 0 0 0 1.4648 -0.9259 -2.1520 H 0 0 0 0 0 0 -0.2454 2.7089 -1.6747 H 0 0 0 0 0 0 -0.4156 1.3616 -2.7993 H 0 0 0 0 0 0 -1.7776 1.8513 -1.8203 H 0 0 0 0 0 0 -0.2756 1.8625 1.1040 H 0 0 0 0 0 0 -0.2615 1.5286 3.1532 H 0 0 0 0 0 0 -0.8482 2.5306 5.3266 H 0 0 0 0 0 0 -5.0330 2.3926 4.2663 H 0 0 0 0 0 0 -4.4432 1.4054 2.0774 H 0 0 0 0 0 0 -2.9238 4.1728 6.2469 H 0 0 0 0 0 0 -4.4199 3.2778 6.3719 H 0 0 0 0 0 0 -3.5491 5.0572 8.1339 H 0 0 0 0 0 0 -1.0704 5.3509 11.6531 H 0 0 0 0 0 0 -0.3742 2.9930 11.3598 H 0 0 0 0 0 0 -1.7208 -0.4366 8.6368 H 0 0 0 0 0 0 -2.9546 0.3300 9.6228 H 0 0 0 0 0 0 -3.3285 7.4127 8.1337 H 0 0 0 0 0 0 -4.6925 6.8676 9.1337 H 0 0 0 0 0 0 -3.9602 8.4501 9.4164 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 34 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 7 1 0 0 0 6 38 1 0 0 0 6 39 1 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 10 1 0 0 0 10 15 2 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 16 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 45 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 1 0 0 0 17 26 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 48 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 21 22 2 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 27 2 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 M END > ZINC04459262 > 4_S_7_2_6_5 > 20.7481 > 8.7241e-05 > 1 > 4_S_7_2_6_5 > 4_S_7_2_6_5 > ZINC04459262-1366 $$$$ ZINC04464702 3D Structure written by MMmdl. 51 55 0 0 1 0 999 V2000 1.6884 4.6658 0.4423 C 0 0 0 0 0 0 0.8713 3.6797 -0.1717 O 0 0 0 0 0 0 1.4678 2.5032 -0.5772 C 0 0 0 0 0 0 2.8190 2.1742 -0.2760 C 0 0 0 0 0 0 3.3291 0.9499 -0.7344 C 0 0 0 0 0 0 2.5472 0.0856 -1.4720 C 0 0 0 0 0 0 1.2106 0.3699 -1.7888 C 0 0 0 0 0 0 0.6626 1.6001 -1.3288 C 0 0 0 0 0 0 -0.6398 1.9856 -1.5756 O 0 0 0 0 0 0 -1.4488 1.1503 -2.3885 C 0 0 0 0 0 0 3.3193 -1.0304 -1.8020 N 0 0 0 0 0 0 4.5646 -0.9438 -1.3083 C 0 0 0 0 0 0 5.3911 -1.8453 -1.4309 O 0 0 0 0 0 0 4.6459 0.3399 -0.5992 C 0 0 0 0 0 0 5.7234 0.8730 0.0144 C 0 0 0 0 0 0 7.0767 0.3075 0.1205 C 0 0 0 0 0 0 7.3269 -0.8470 0.9101 C 0 0 0 0 0 0 8.6602 -1.3401 0.9077 C 0 0 0 0 0 0 9.7124 -0.7312 0.2176 C 0 0 0 0 0 0 9.4683 0.4552 -0.4981 C 0 0 0 0 0 0 8.1438 0.9758 -0.5409 C 0 0 0 0 0 0 10.6126 1.0951 -1.1756 N 0 3 0 0 0 0 11.0662 2.1382 -0.7084 O 0 0 0 0 0 0 11.1664 0.4527 -2.0682 O 0 5 0 0 0 0 8.7489 -2.4731 1.6975 O 0 0 0 0 0 0 7.5031 -2.6626 2.2166 C 0 0 0 0 0 0 6.5983 -1.7274 1.7969 C 0 0 0 0 0 0 5.1730 -1.7284 2.2656 C 0 0 0 0 0 0 4.7892 -3.0907 2.8913 C 0 0 0 0 0 0 5.8833 -3.6592 3.8282 C 0 0 0 0 0 0 7.2524 -3.8105 3.1290 C 0 0 0 0 0 0 1.0919 5.5568 0.6366 H 0 0 0 0 0 0 2.0817 4.3182 1.3984 H 0 0 0 0 0 0 2.5168 4.9589 -0.2046 H 0 0 0 0 0 0 3.4697 2.8277 0.2840 H 0 0 0 0 0 0 0.6409 -0.3399 -2.3661 H 0 0 0 0 0 0 -1.6011 0.1733 -1.9281 H 0 0 0 0 0 0 -2.4283 1.6118 -2.5129 H 0 0 0 0 0 0 -1.0169 1.0212 -3.3819 H 0 0 0 0 0 0 2.9915 -1.8102 -2.3442 H 0 0 0 0 0 0 5.6351 1.8546 0.4504 H 0 0 0 0 0 0 10.7063 -1.1410 0.2467 H 0 0 0 0 0 0 5.0393 -0.9359 3.0023 H 0 0 0 0 0 0 4.4890 -1.5008 1.4516 H 0 0 0 0 0 0 3.8377 -3.0032 3.4163 H 0 0 0 0 0 0 4.6266 -3.8064 2.0840 H 0 0 0 0 0 0 5.9986 -2.9648 4.6612 H 0 0 0 0 0 0 5.5732 -4.6101 4.2611 H 0 0 0 0 0 0 8.0527 -3.8957 3.8643 H 0 0 0 0 0 0 7.2642 -4.7291 2.5421 H 0 0 0 0 0 0 7.8694 2.1234 -1.2368 O 0 5 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 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 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 1 0 0 0 11 40 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 14 15 2 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 27 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 25 1 0 0 0 19 20 2 0 0 0 19 42 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 51 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 25 26 1 0 0 0 26 31 1 0 0 0 26 27 2 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 30 31 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 M CHG 3 22 1 24 -1 51 -1 M END > ZINC04464702 > 70.1382 > 4.68874e-05 > 1 > ZINC04464702-1367 $$$$ ZINC04465018 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 4.8845 -2.2697 4.7564 C 0 0 0 0 0 0 3.5670 -1.7772 4.1402 C 0 0 2 0 0 0 2.9054 -2.6384 4.0318 H 0 0 0 0 0 0 3.7829 -1.1950 2.7250 C 0 0 0 0 0 0 2.4676 -0.7518 2.0512 C 0 0 0 0 0 0 1.5638 -0.0048 2.9940 C 0 0 0 0 0 0 1.7594 -0.0310 4.3522 C 0 0 0 0 0 0 0.5544 0.8955 5.2099 S 0 0 0 0 0 0 -0.2296 1.3340 3.7171 C 0 0 0 0 0 0 0.4195 0.7775 2.6403 C 0 0 0 0 0 0 -0.1562 1.0600 1.2923 C 0 0 0 0 0 0 0.3057 0.6254 0.2398 O 0 0 0 0 0 0 -1.2469 1.8433 1.3180 N 0 0 0 0 0 0 -1.6865 2.0729 0.4423 H 0 0 0 0 0 0 -1.8054 2.3500 2.5034 C 0 0 0 0 0 0 -1.3549 2.1355 3.7068 N 0 0 0 0 0 0 -3.0364 3.2046 2.2482 C 0 0 0 0 0 0 -3.4095 3.2497 0.8724 O 0 0 0 0 0 0 -4.4885 3.9586 0.5181 C 0 0 0 0 0 0 -5.1778 4.5872 1.3185 O 0 0 0 0 0 0 -4.6922 3.9020 -0.9429 C 0 0 0 0 0 0 -5.7347 4.4047 -1.6424 C 0 0 0 0 0 0 -6.9776 5.0530 -1.1852 C 0 0 0 0 0 0 -7.4229 6.2067 -1.8635 C 0 0 0 0 0 0 -8.6076 6.8550 -1.4684 C 0 0 0 0 0 0 -9.3516 6.3512 -0.3881 C 0 0 0 0 0 0 -8.9305 5.2021 0.3067 C 0 0 0 0 0 0 -7.7433 4.5501 -0.1087 C 0 0 0 0 0 0 -9.7251 4.7879 1.3562 O 0 0 0 0 0 0 -9.2324 3.7448 2.1848 C 0 0 0 0 0 0 -10.4969 6.9682 0.0094 O 0 0 0 0 0 0 2.8551 -0.7593 5.0578 C 0 0 0 0 0 0 5.5975 -1.4534 4.8768 H 0 0 0 0 0 0 4.7167 -2.7125 5.7386 H 0 0 0 0 0 0 5.3522 -3.0297 4.1298 H 0 0 0 0 0 0 4.2994 -1.9103 2.0841 H 0 0 0 0 0 0 4.4403 -0.3281 2.8057 H 0 0 0 0 0 0 1.9433 -1.6314 1.6766 H 0 0 0 0 0 0 2.6997 -0.1450 1.1754 H 0 0 0 0 0 0 -3.8649 2.8074 2.8368 H 0 0 0 0 0 0 -2.8421 4.2160 2.6086 H 0 0 0 0 0 0 -3.9064 3.4234 -1.5081 H 0 0 0 0 0 0 -5.6777 4.2905 -2.7151 H 0 0 0 0 0 0 -6.8545 6.6053 -2.6911 H 0 0 0 0 0 0 -8.9445 7.7394 -1.9889 H 0 0 0 0 0 0 -7.4040 3.6564 0.3893 H 0 0 0 0 0 0 -9.9185 3.5910 3.0176 H 0 0 0 0 0 0 -9.1615 2.8035 1.6385 H 0 0 0 0 0 0 -8.2558 3.9938 2.6036 H 0 0 0 0 0 0 -10.8441 6.4914 0.7513 H 0 0 0 0 0 0 2.4611 -1.2630 5.9413 H 0 0 0 0 0 0 3.5752 -0.0247 5.4203 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 32 1 0 0 0 2 4 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 9 16 1 0 0 0 9 10 2 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 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 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 2 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 31 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 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 M END > ZINC04465018 > 2_R_32_4_1_3 > -21.373 > 5.54606e-05 > 1 > 2_R_32_4_1_3 > 2_R_32_4_1_3 > ZINC04465018-1368 $$$$ ZINC04465134 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 4.3261 -0.2873 -0.6679 C 0 0 0 0 0 0 3.5793 0.9154 -0.5597 O 0 0 0 0 0 0 2.2083 0.8227 -0.4588 C 0 0 0 0 0 0 1.4892 -0.3967 -0.4449 C 0 0 0 0 0 0 0.0847 -0.3998 -0.3373 C 0 0 0 0 0 0 -0.6359 0.8154 -0.2408 C 0 0 0 0 0 0 0.0842 2.0318 -0.2558 C 0 0 0 0 0 0 1.4925 2.0306 -0.3635 C 0 0 0 0 0 0 -0.6254 3.2659 -0.1575 N 0 0 0 0 0 0 -0.8822 3.7478 1.0964 C 0 0 0 0 0 0 -0.4309 3.1755 2.0943 O 0 0 0 0 0 0 -1.7046 4.9674 1.1569 C 0 0 0 0 0 0 -2.0729 5.5700 2.3209 C 0 0 0 0 0 0 -1.6963 5.2563 3.7109 C 0 0 0 0 0 0 -0.3499 5.3057 4.1251 C 0 0 0 0 0 0 -0.0008 5.0314 5.4589 C 0 0 0 0 0 0 -1.0010 4.7296 6.4137 C 0 0 0 0 0 0 -2.3552 4.7100 6.0054 C 0 0 0 0 0 0 -2.7061 4.9566 4.6515 C 0 0 0 0 0 0 -4.0100 4.9478 4.2059 O 0 0 0 0 0 0 -4.7905 3.8193 4.5760 C 0 0 0 0 0 0 -3.3267 4.4572 6.9399 O 0 0 0 0 0 0 -3.7110 5.6120 7.6667 C 0 0 0 0 0 0 -0.7348 4.4634 7.7414 O 0 0 0 0 0 0 0.6209 4.3621 8.1497 C 0 0 0 0 0 0 -2.1520 5.4806 -0.1590 C 0 0 0 0 0 0 -1.8725 4.9762 -1.2813 N 0 0 0 0 0 0 -1.0755 3.8290 -1.3247 C 0 0 0 0 0 0 -0.7727 3.3507 -2.4179 O 0 0 0 0 0 0 -2.9259 6.6179 -0.0989 O 0 0 0 0 0 0 -2.0098 0.8923 -0.1310 O 0 0 0 0 0 0 -2.7498 -0.3182 -0.1011 C 0 0 0 0 0 0 4.0508 -0.8484 -1.5620 H 0 0 0 0 0 0 5.3864 -0.0465 -0.7440 H 0 0 0 0 0 0 4.1940 -0.9189 0.2116 H 0 0 0 0 0 0 1.9923 -1.3484 -0.5153 H 0 0 0 0 0 0 -0.4176 -1.3540 -0.3308 H 0 0 0 0 0 0 2.0344 2.9643 -0.3740 H 0 0 0 0 0 0 -2.7038 6.4446 2.2732 H 0 0 0 0 0 0 0.4271 5.5380 3.4121 H 0 0 0 0 0 0 1.0442 5.0648 5.7238 H 0 0 0 0 0 0 -4.1889 2.9153 4.6870 H 0 0 0 0 0 0 -5.3290 4.0035 5.5055 H 0 0 0 0 0 0 -5.5331 3.6277 3.8018 H 0 0 0 0 0 0 -2.8773 6.0222 8.2380 H 0 0 0 0 0 0 -4.0923 6.3867 6.9998 H 0 0 0 0 0 0 -4.5033 5.3540 8.3690 H 0 0 0 0 0 0 1.1498 3.5887 7.5910 H 0 0 0 0 0 0 1.1428 5.3131 8.0363 H 0 0 0 0 0 0 0.6585 4.0901 9.2044 H 0 0 0 0 0 0 -3.1383 6.8023 -1.0018 H 0 0 0 0 0 0 -2.6174 -0.8889 -1.0212 H 0 0 0 0 0 0 -2.4692 -0.9357 0.7533 H 0 0 0 0 0 0 -3.8109 -0.0880 -0.0064 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 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 38 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 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 24 1 0 0 0 18 19 1 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 42 1 0 0 0 21 43 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 23 47 1 0 0 0 24 25 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 2 0 0 0 26 30 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 32 54 1 0 0 0 M END > ZINC04465134 > 24.5761 > 0.000108651 > 1 > ZINC04465134-1369 $$$$ ZINC04465264 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 1.8588 3.1988 -0.1880 C 0 0 0 0 0 0 1.8879 1.6638 -0.0977 C 0 0 0 0 0 0 2.1747 1.0471 -1.4737 C 0 0 0 0 0 0 0.5958 1.0631 0.5059 C 0 0 0 0 0 0 0.2657 1.5571 1.8376 N 0 0 0 0 0 0 -0.6594 2.5761 2.0906 C 0 0 0 0 0 0 -0.9515 3.0038 3.3672 C 0 0 0 0 0 0 -0.2778 2.3611 4.5117 C 0 0 0 0 0 0 -0.4457 2.6840 5.6912 O 0 0 0 0 0 0 0.6349 1.3356 4.2018 N 0 0 0 0 0 0 0.9535 0.9247 2.8998 C 0 0 0 0 0 0 1.8011 0.0526 2.6912 O 0 0 0 0 0 0 1.3195 0.7051 5.3174 C 0 0 0 0 0 0 -1.9630 4.0970 3.5974 C 0 0 0 0 0 0 -2.2514 4.9423 2.7388 O 0 0 0 0 0 0 -2.7083 4.1703 4.9398 C 0 0 0 0 0 0 -3.8823 4.9620 4.8123 O 0 0 0 0 0 0 -4.6929 5.0963 5.8627 C 0 0 0 0 0 0 -4.4855 4.5692 6.9543 O 0 0 0 0 0 0 -5.8192 5.9920 5.5380 C 0 0 0 0 0 0 -6.9102 6.2286 6.3001 C 0 0 0 0 0 0 -7.3322 5.6172 7.5727 C 0 0 0 0 0 0 -7.7898 6.4657 8.6149 C 0 0 0 0 0 0 -8.2183 5.9359 9.8536 C 0 0 0 0 0 0 -8.1812 4.5430 10.0164 C 0 0 0 0 0 0 -7.7458 3.7096 9.0082 C 0 0 0 0 0 0 -7.3158 4.2131 7.7705 C 0 0 0 0 0 0 -7.8174 2.4190 9.4226 O 0 0 0 0 0 0 -8.3015 2.4659 10.7401 C 0 0 0 0 0 0 -8.5376 3.8039 11.0970 O 0 0 0 0 0 0 -1.2680 3.1271 0.9662 N 0 0 0 0 0 0 2.7915 3.5824 -0.6028 H 0 0 0 0 0 0 1.0474 3.5476 -0.8266 H 0 0 0 0 0 0 1.7358 3.6561 0.7939 H 0 0 0 0 0 0 2.7225 1.3932 0.5513 H 0 0 0 0 0 0 3.1137 1.4189 -1.8850 H 0 0 0 0 0 0 2.2568 -0.0385 -1.4070 H 0 0 0 0 0 0 1.3837 1.2773 -2.1881 H 0 0 0 0 0 0 -0.2651 1.2310 -0.1385 H 0 0 0 0 0 0 0.6565 -0.0257 0.5722 H 0 0 0 0 0 0 2.0728 1.4120 5.6676 H 0 0 0 0 0 0 0.5836 0.4890 6.0941 H 0 0 0 0 0 0 1.7788 -0.2362 5.0154 H 0 0 0 0 0 0 -2.9768 3.1643 5.2657 H 0 0 0 0 0 0 -2.0563 4.6122 5.6945 H 0 0 0 0 0 0 -5.7394 6.5233 4.6009 H 0 0 0 0 0 0 -7.6121 6.9507 5.9098 H 0 0 0 0 0 0 -7.8070 7.5358 8.4679 H 0 0 0 0 0 0 -8.5622 6.5777 10.6507 H 0 0 0 0 0 0 -6.9821 3.5381 6.9973 H 0 0 0 0 0 0 -9.2302 1.8985 10.8096 H 0 0 0 0 0 0 -7.5622 2.0332 11.4152 H 0 0 0 0 0 0 -0.8218 3.0415 0.0648 H 0 0 0 0 0 0 -1.7854 3.9955 1.0981 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 11 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 14 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 41 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 16 45 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 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 27 2 0 0 0 22 23 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 30 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M END > ZINC04465264 > 42.9422 > 9.50775e-05 > 1 > ZINC04465264-1370 $$$$ ZINC04465337 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 4.5563 -4.0167 0.6455 C 0 0 0 0 0 0 3.8132 -3.3382 -0.5139 C 0 0 0 0 0 0 4.4155 -3.7147 -1.8758 C 0 0 0 0 0 0 2.3190 -3.6288 -0.4578 C 0 0 0 0 0 0 1.8338 -4.9458 -0.6671 C 0 0 0 0 0 0 0.4506 -5.2279 -0.6233 C 0 0 0 0 0 0 -0.4407 -4.1742 -0.3602 C 0 0 0 0 0 0 0.0329 -2.8760 -0.1432 C 0 0 0 0 0 0 1.4107 -2.5777 -0.1915 C 0 0 0 0 0 0 -1.1435 -2.0528 0.1067 C 0 0 0 0 0 0 -1.3291 -0.8045 0.3781 N 0 0 0 0 0 0 -0.2463 0.0026 0.4791 N 0 0 0 0 0 0 -0.2720 1.2992 0.8153 C 0 0 0 0 0 0 -1.2981 1.9580 0.9695 O 0 0 0 0 0 0 1.0828 1.9357 0.9110 C 0 0 0 0 0 0 2.1781 1.2257 1.4522 C 0 0 0 0 0 0 3.4586 1.8225 1.5260 C 0 0 0 0 0 0 3.6230 3.1495 1.0700 C 0 0 0 0 0 0 2.5325 3.8842 0.5487 C 0 0 0 0 0 0 1.2609 3.2658 0.4806 C 0 0 0 0 0 0 2.7787 5.1751 0.1279 O 0 0 0 0 0 0 1.6951 5.9372 -0.3830 C 0 0 0 0 0 0 4.8679 3.7206 1.1265 O 0 0 0 0 0 0 5.0500 4.5512 2.2605 C 0 0 0 0 0 0 4.5737 1.1826 2.0278 O 0 0 0 0 0 0 4.4366 -0.1429 2.5172 C 0 0 0 0 0 0 -2.1835 -3.0744 -0.0213 C 0 0 0 0 0 0 -1.8304 -4.2628 -0.2801 N 0 0 0 0 0 0 -3.4804 -2.6650 0.1553 O 0 0 0 0 0 0 4.1536 -3.6995 1.6078 H 0 0 0 0 0 0 4.4752 -5.1028 0.5946 H 0 0 0 0 0 0 5.6170 -3.7642 0.6340 H 0 0 0 0 0 0 3.9501 -2.2620 -0.3969 H 0 0 0 0 0 0 3.9036 -3.1948 -2.6863 H 0 0 0 0 0 0 5.4699 -3.4419 -1.9270 H 0 0 0 0 0 0 4.3443 -4.7848 -2.0713 H 0 0 0 0 0 0 2.5255 -5.7516 -0.8661 H 0 0 0 0 0 0 0.0851 -6.2313 -0.7877 H 0 0 0 0 0 0 1.7824 -1.5788 -0.0359 H 0 0 0 0 0 0 0.6435 -0.4301 0.3041 H 0 0 0 0 0 0 2.0193 0.2240 1.8189 H 0 0 0 0 0 0 0.4007 3.7898 0.0905 H 0 0 0 0 0 0 2.0526 6.9291 -0.6589 H 0 0 0 0 0 0 1.2723 5.4791 -1.2781 H 0 0 0 0 0 0 0.9105 6.0660 0.3638 H 0 0 0 0 0 0 4.3636 5.3987 2.2526 H 0 0 0 0 0 0 4.9026 3.9912 3.1851 H 0 0 0 0 0 0 6.0664 4.9441 2.2649 H 0 0 0 0 0 0 5.4043 -0.4948 2.8746 H 0 0 0 0 0 0 3.7400 -0.1883 3.3554 H 0 0 0 0 0 0 4.1075 -0.8265 1.7338 H 0 0 0 0 0 0 -3.9841 -3.4527 0.0330 H 0 0 0 0 0 0 1 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 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 28 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 39 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 12 40 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 41 1 0 0 0 17 18 1 0 0 0 17 25 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 42 1 0 0 0 21 22 1 0 0 0 22 43 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 23 24 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 52 1 0 0 0 M END > ZINC04465337 > 47.8316 > 9.12822e-05 > 1 > ZINC04465337-1371 $$$$ ZINC04465623 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 7.7669 5.7581 5.4452 C 0 0 0 0 0 0 6.9048 4.7544 4.6944 C 0 0 0 0 0 0 7.3997 4.2319 3.4806 C 0 0 0 0 0 0 6.6412 3.3215 2.7237 C 0 0 0 0 0 0 5.3659 2.9118 3.1730 C 0 0 0 0 0 0 4.8703 3.4379 4.3827 C 0 0 0 0 0 0 5.6228 4.3474 5.1612 C 0 0 0 0 0 0 5.0340 4.8398 6.4250 N 0 3 0 0 0 0 3.8153 4.9805 6.4630 O 0 0 0 0 0 0 5.7704 5.0512 7.3823 O 0 5 0 0 0 0 4.5250 2.0128 2.4606 N 0 0 0 0 0 0 4.8117 1.1704 1.4512 C 0 0 0 0 0 0 5.9278 1.0319 0.9575 O 0 0 0 0 0 0 3.6489 0.3309 0.9120 C 0 0 0 0 0 0 2.4496 0.6195 1.6322 O 0 0 0 0 0 0 1.3146 -0.0078 1.2925 C 0 0 0 0 0 0 1.2425 -0.8401 0.3914 O 0 0 0 0 0 0 0.2046 0.4121 2.1705 C 0 0 0 0 0 0 -1.1019 0.0865 2.0456 C 0 0 0 0 0 0 -1.8076 -0.6722 0.9957 C 0 0 0 0 0 0 -1.5685 -0.4586 -0.3778 C 0 0 0 0 0 0 -2.2600 -1.2036 -1.3626 C 0 0 0 0 0 0 -3.2245 -2.1509 -0.9507 C 0 0 0 0 0 0 -3.4832 -2.3767 0.4191 C 0 0 0 0 0 0 -2.7668 -1.6285 1.3846 C 0 0 0 0 0 0 -4.4402 -3.3204 0.7334 O 0 0 0 0 0 0 -4.6501 -3.6411 2.0997 C 0 0 0 0 0 0 -3.9065 -2.8848 -1.8867 O 0 0 0 0 0 0 -5.0111 -2.1926 -2.4423 C 0 0 0 0 0 0 -2.0524 -1.0491 -2.7180 O 0 0 0 0 0 0 -0.8853 -0.3581 -3.1375 C 0 0 0 0 0 0 8.1893 5.3028 6.3417 H 0 0 0 0 0 0 8.5949 6.1127 4.8306 H 0 0 0 0 0 0 7.1831 6.6304 5.7411 H 0 0 0 0 0 0 8.3704 4.5323 3.1125 H 0 0 0 0 0 0 7.0594 2.9612 1.7954 H 0 0 0 0 0 0 3.8960 3.1366 4.7395 H 0 0 0 0 0 0 3.5646 1.9502 2.7641 H 0 0 0 0 0 0 3.9060 -0.7260 1.0047 H 0 0 0 0 0 0 3.5217 0.5508 -0.1496 H 0 0 0 0 0 0 0.4799 1.0285 3.0131 H 0 0 0 0 0 0 -1.7556 0.4671 2.8169 H 0 0 0 0 0 0 -0.8464 0.2894 -0.6627 H 0 0 0 0 0 0 -2.9396 -1.7754 2.4391 H 0 0 0 0 0 0 -3.7356 -4.0062 2.5692 H 0 0 0 0 0 0 -5.0271 -2.7826 2.6568 H 0 0 0 0 0 0 -5.3955 -4.4330 2.1715 H 0 0 0 0 0 0 -5.7227 -1.9033 -1.6676 H 0 0 0 0 0 0 -4.6954 -1.2971 -2.9789 H 0 0 0 0 0 0 -5.5292 -2.8408 -3.1486 H 0 0 0 0 0 0 -0.7766 -0.4598 -4.2172 H 0 0 0 0 0 0 -0.9525 0.7068 -2.9125 H 0 0 0 0 0 0 0.0135 -0.7697 -2.6752 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 11 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 8 10 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 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 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 30 1 0 0 0 23 24 2 0 0 0 23 28 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 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 29 50 1 0 0 0 30 31 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 M CHG 2 8 1 10 -1 M END > ZINC04465623 > 30.0338 > 8.82548e-05 > 1 > ZINC04465623-1372 $$$$ ZINC04465754 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -7.0107 1.1687 4.8703 C 0 0 0 0 0 0 -5.4934 0.9126 4.8788 C 0 0 2 0 0 0 -5.2435 0.4236 3.9346 H 0 0 0 0 0 0 -5.0516 -0.0221 6.0268 C 0 0 0 0 0 0 -5.8863 -0.4555 6.8217 O 0 0 0 0 0 0 -3.7457 -0.3287 6.0971 N 0 0 0 0 0 0 -3.1019 -1.1895 7.0236 C 0 0 0 0 0 0 -3.7188 -2.3671 7.5082 C 0 0 0 0 0 0 -3.0426 -3.2252 8.4023 C 0 0 0 0 0 0 -1.7289 -2.8915 8.7983 C 0 0 0 0 0 0 -1.1037 -1.7289 8.3092 C 0 0 0 0 0 0 -1.7837 -0.8651 7.4153 C 0 0 0 0 0 0 -1.2342 0.2935 6.9051 O 0 0 0 0 0 0 0.0549 0.6788 7.3663 C 0 0 0 0 0 0 -3.6920 -4.4523 8.9062 N 0 3 0 0 0 0 -4.8029 -4.7431 8.4755 O 0 0 0 0 0 0 -3.0836 -5.1305 9.7285 O 0 5 0 0 0 0 -4.8523 2.1871 4.9788 O 0 0 0 0 0 0 -3.6397 2.4061 4.4379 C 0 0 0 0 0 0 -2.9579 1.5165 3.9300 O 0 0 0 0 0 0 -3.2845 3.8358 4.5163 C 0 0 0 0 0 0 -2.1294 4.4134 4.1158 C 0 0 0 0 0 0 -0.8862 3.8182 3.5862 C 0 0 0 0 0 0 -0.2924 2.6959 4.2014 C 0 0 0 0 0 0 0.8983 2.1282 3.7128 C 0 0 0 0 0 0 1.5089 2.7105 2.5781 C 0 0 0 0 0 0 0.9326 3.8356 1.9593 C 0 0 0 0 0 0 -0.2669 4.4030 2.4568 C 0 0 0 0 0 0 -0.8758 5.5087 1.8979 O 0 0 0 0 0 0 -0.3034 6.0791 0.7304 C 0 0 0 0 0 0 1.3951 1.0348 4.3883 O 0 0 0 0 0 0 2.5421 0.3863 3.8601 C 0 0 0 0 0 0 -7.2963 1.8007 4.0299 H 0 0 0 0 0 0 -7.5667 0.2343 4.7864 H 0 0 0 0 0 0 -7.3325 1.6641 5.7872 H 0 0 0 0 0 0 -3.1333 0.1916 5.4773 H 0 0 0 0 0 0 -4.7193 -2.6258 7.1931 H 0 0 0 0 0 0 -1.1912 -3.5351 9.4797 H 0 0 0 0 0 0 -0.0964 -1.5248 8.6378 H 0 0 0 0 0 0 0.3259 1.6473 6.9487 H 0 0 0 0 0 0 0.0784 0.7825 8.4519 H 0 0 0 0 0 0 0.8164 -0.0368 7.0534 H 0 0 0 0 0 0 -4.0489 4.4853 4.9166 H 0 0 0 0 0 0 -2.0787 5.4872 4.2202 H 0 0 0 0 0 0 -0.7619 2.2555 5.0662 H 0 0 0 0 0 0 2.4234 2.3160 2.1637 H 0 0 0 0 0 0 1.4369 4.2473 1.0995 H 0 0 0 0 0 0 -0.2699 5.3606 -0.0897 H 0 0 0 0 0 0 -0.9150 6.9206 0.4053 H 0 0 0 0 0 0 0.7012 6.4578 0.9231 H 0 0 0 0 0 0 2.7809 -0.4796 4.4773 H 0 0 0 0 0 0 3.4108 1.0458 3.8669 H 0 0 0 0 0 0 2.3660 0.0289 2.8445 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 18 1 0 0 0 4 5 2 0 0 0 4 6 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 15 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 40 1 0 0 0 14 41 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 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 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 31 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 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 31 32 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 15 1 17 -1 M END > ZINC04465754 > 2_R_18_4_1_3 > -1.96322 > 8.10782e-05 > 1 > 2_R_18_4_1_3 > 2_R_18_4_1_3 > ZINC04465754-1373 $$$$ ZINC04465956 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.6010 1.2652 7.7241 C 0 0 0 0 0 0 -1.3221 0.3582 6.7797 C 0 0 0 0 0 0 -2.4442 0.5967 6.0374 C 0 0 0 0 0 0 -2.7068 -0.5803 5.2943 C 0 0 0 0 0 0 -1.7585 -1.5225 5.5819 C 0 0 0 0 0 0 -0.9019 -0.9462 6.5180 N 0 0 0 0 0 0 0.2520 -1.5996 7.1254 C 0 0 0 0 0 0 1.5427 -1.3279 6.3459 C 0 0 0 0 0 0 2.6105 -2.0206 6.9730 O 0 0 0 0 0 0 3.8569 -1.7811 6.3420 C 0 0 0 0 0 0 -1.5684 -2.9189 5.0709 C 0 0 0 0 0 0 -3.8214 -0.7260 4.3454 C 0 0 0 0 0 0 -3.7004 -0.6507 3.0610 N 0 0 0 0 0 0 -2.4884 -0.3370 2.4979 N 0 0 0 0 0 0 -1.9717 0.8997 2.4336 C 0 0 0 0 0 0 -2.4916 1.9465 2.8320 O 0 0 0 0 0 0 -0.6231 0.8270 1.7091 C 0 0 1 0 0 0 -0.7084 -0.5547 1.2685 N 0 0 0 0 0 0 -1.7374 -1.2112 1.8091 C 0 0 0 0 0 0 -1.9426 -2.4147 1.6642 O 0 0 0 0 0 0 -0.5712 1.7806 0.5018 C 0 0 0 0 0 0 0.5587 1.0678 2.6662 C 0 0 0 0 0 0 0.5885 2.2050 3.5068 C 0 0 0 0 0 0 1.6726 2.4388 4.3741 C 0 0 0 0 0 0 2.7710 1.5472 4.4047 C 0 0 0 0 0 0 2.7574 0.4308 3.5486 C 0 0 0 0 0 0 1.6667 0.1875 2.6932 C 0 0 0 0 0 0 3.8678 1.6916 5.2248 O 0 0 0 0 0 0 3.8636 2.7575 6.1627 C 0 0 0 0 0 0 0.4369 1.4033 7.4220 H 0 0 0 0 0 0 -1.0697 2.2491 7.7478 H 0 0 0 0 0 0 -0.6162 0.8676 8.7389 H 0 0 0 0 0 0 -3.0045 1.5207 6.0137 H 0 0 0 0 0 0 0.3562 -1.2585 8.1548 H 0 0 0 0 0 0 0.0702 -2.6719 7.1867 H 0 0 0 0 0 0 1.4362 -1.6582 5.3116 H 0 0 0 0 0 0 1.7487 -0.2577 6.3307 H 0 0 0 0 0 0 4.1240 -0.7246 6.3830 H 0 0 0 0 0 0 4.6397 -2.3435 6.8508 H 0 0 0 0 0 0 3.8398 -2.0981 5.2985 H 0 0 0 0 0 0 -0.5862 -3.0379 4.6135 H 0 0 0 0 0 0 -1.6640 -3.6470 5.8760 H 0 0 0 0 0 0 -2.3117 -3.1719 4.3147 H 0 0 0 0 0 0 -4.8111 -0.9104 4.7630 H 0 0 0 0 0 0 -0.0097 -1.0058 0.7037 H 0 0 0 0 0 0 -1.4250 1.6386 -0.1622 H 0 0 0 0 0 0 0.3365 1.6297 -0.0824 H 0 0 0 0 0 0 -0.5832 2.8219 0.8267 H 0 0 0 0 0 0 -0.2292 2.9119 3.5001 H 0 0 0 0 0 0 1.6365 3.3153 5.0024 H 0 0 0 0 0 0 3.5946 -0.2513 3.5540 H 0 0 0 0 0 0 1.7046 -0.6824 2.0557 H 0 0 0 0 0 0 4.7730 2.7132 6.7616 H 0 0 0 0 0 0 3.8447 3.7271 5.6633 H 0 0 0 0 0 0 3.0155 2.6845 6.8450 H 0 0 0 0 0 0 1 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 12 1 0 0 0 5 6 1 0 0 0 5 11 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 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 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 44 1 0 0 0 13 14 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 45 1 0 0 0 19 20 2 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 49 1 0 0 0 24 25 1 0 0 0 24 50 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC04465956 > 17_R_18_15_22_21 > 34.56 > 0.000103786 > 1 > 17_R_18_15_22_21 > 17_R_18_15_22_21 > ZINC04465956-1374 $$$$ ZINC04467489 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.4006 3.3919 -0.4078 C 0 0 0 0 0 0 -0.5566 3.8822 0.6667 C 0 0 0 0 0 0 -1.4897 4.6374 0.3963 O 0 0 0 0 0 0 -0.2478 3.4033 1.8871 O 0 0 0 0 0 0 -1.0683 3.7039 2.9444 C 0 0 0 0 0 0 -0.7750 4.8158 3.7560 C 0 0 0 0 0 0 -1.6047 5.1337 4.8447 C 0 0 0 0 0 0 -2.7445 4.3484 5.1378 C 0 0 0 0 0 0 -3.0209 3.2052 4.3404 C 0 0 0 0 0 0 -2.1718 2.8764 3.2553 C 0 0 0 0 0 0 -2.4425 1.7772 2.4777 O 0 0 0 0 0 0 -1.6131 0.6572 2.7514 C 0 0 0 0 0 0 -4.1790 2.3484 4.6299 N 0 3 0 0 0 0 -5.2958 2.7999 4.4035 O 0 0 0 0 0 0 -3.9563 1.2425 5.1113 O 0 5 0 0 0 0 -3.5951 4.6915 6.3018 C 0 0 0 0 0 0 -4.0472 5.8621 6.5984 N 0 0 0 0 0 0 -3.8679 6.8973 5.7357 N 0 0 0 0 0 0 -4.1976 8.1737 5.9606 C 0 0 0 0 0 0 -4.7297 8.5982 6.9876 O 0 0 0 0 0 0 -3.8419 9.0672 4.8054 C 0 0 0 0 0 0 -4.1901 10.4492 4.8047 C 0 0 0 0 0 0 -3.7198 10.9263 3.6118 C 0 0 0 0 0 0 -3.1308 9.8492 2.9837 N 0 0 0 0 0 0 -2.6949 9.8868 2.0714 H 0 0 0 0 0 0 -3.1919 8.7085 3.7001 N 0 0 0 0 0 0 -3.7651 12.2962 2.9904 C 0 0 0 0 0 0 -4.5272 12.2452 1.6534 C 0 0 0 0 0 0 -4.4826 13.2945 3.9194 C 0 0 0 0 0 0 -2.3357 12.8103 2.7385 C 0 0 0 0 0 0 0.1402 3.8279 -1.3721 H 0 0 0 0 0 0 0.3472 2.3069 -0.4913 H 0 0 0 0 0 0 1.4232 3.6760 -0.1616 H 0 0 0 0 0 0 0.0837 5.4338 3.5356 H 0 0 0 0 0 0 -1.3553 5.9878 5.4599 H 0 0 0 0 0 0 -1.6356 0.3929 3.8096 H 0 0 0 0 0 0 -1.9692 -0.2040 2.1862 H 0 0 0 0 0 0 -0.5783 0.8400 2.4612 H 0 0 0 0 0 0 -3.8677 3.8719 6.9684 H 0 0 0 0 0 0 -3.4459 6.7066 4.8364 H 0 0 0 0 0 0 -4.7152 10.9906 5.5780 H 0 0 0 0 0 0 -5.5457 11.8814 1.7966 H 0 0 0 0 0 0 -4.5933 13.2313 1.1924 H 0 0 0 0 0 0 -4.0438 11.5824 0.9355 H 0 0 0 0 0 0 -3.9735 13.3797 4.8803 H 0 0 0 0 0 0 -4.5234 14.2927 3.4824 H 0 0 0 0 0 0 -5.5090 12.9840 4.1194 H 0 0 0 0 0 0 -1.7873 12.1644 2.0526 H 0 0 0 0 0 0 -2.3411 13.8121 2.3076 H 0 0 0 0 0 0 -1.7663 12.8561 3.6679 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 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 16 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 36 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 16 17 2 0 0 0 16 39 1 0 0 0 17 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 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 42 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 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC04467489 > 37.9806 > 7.13807e-05 > 1 > ZINC04467489-1375 $$$$ ZINC04467489 3D Structure written by MMmdl. 50 51 0 0 1 0 999 V2000 0.6121 3.5487 -0.2405 C 0 0 0 0 0 0 -0.4172 3.9666 0.7973 C 0 0 0 0 0 0 -1.3982 4.6446 0.4922 O 0 0 0 0 0 0 -0.1163 3.5195 2.0324 O 0 0 0 0 0 0 -0.9974 3.7698 3.0530 C 0 0 0 0 0 0 -0.8001 4.8935 3.8774 C 0 0 0 0 0 0 -1.7083 5.1781 4.9114 C 0 0 0 0 0 0 -2.8289 4.3448 5.1349 C 0 0 0 0 0 0 -3.0053 3.1862 4.3316 C 0 0 0 0 0 0 -2.0785 2.8927 3.3019 C 0 0 0 0 0 0 -2.2584 1.7851 2.5105 O 0 0 0 0 0 0 -1.3902 0.7049 2.8210 C 0 0 0 0 0 0 -4.1463 2.2863 4.5494 N 0 3 0 0 0 0 -5.2632 2.7058 4.2674 O 0 0 0 0 0 0 -3.9127 1.1829 5.0303 O 0 5 0 0 0 0 -3.7670 4.6654 6.2334 C 0 0 0 0 0 0 -4.3129 5.8126 6.4528 N 0 0 0 0 0 0 -4.1649 6.8279 5.5596 N 0 0 0 0 0 0 -4.5439 8.0957 5.7840 C 0 0 0 0 0 0 -4.9864 8.4895 6.8624 O 0 0 0 0 0 0 -4.3057 9.0402 4.6700 C 0 0 0 0 0 0 -4.1447 10.3873 4.8056 C 0 0 0 0 0 0 -3.9275 10.8328 3.4655 C 0 0 0 0 0 0 -3.9660 9.8243 2.5935 N 0 0 0 0 0 0 -4.3539 7.8195 2.9134 H 0 0 0 0 0 0 -4.2076 8.7256 3.3356 N 0 0 0 0 0 0 -3.6793 12.2436 2.9613 C 0 0 0 0 0 0 -4.7972 12.6479 1.9825 C 0 0 0 0 0 0 -3.6759 13.2416 4.1360 C 0 0 0 0 0 0 -2.3092 12.3105 2.2614 C 0 0 0 0 0 0 0.3565 3.9665 -1.2143 H 0 0 0 0 0 0 0.6409 2.4629 -0.3254 H 0 0 0 0 0 0 1.6017 3.9061 0.0424 H 0 0 0 0 0 0 0.0438 5.5468 3.7051 H 0 0 0 0 0 0 -1.5351 6.0417 5.5398 H 0 0 0 0 0 0 -1.4560 0.4312 3.8751 H 0 0 0 0 0 0 -1.6732 -0.1681 2.2328 H 0 0 0 0 0 0 -0.3516 0.9400 2.5873 H 0 0 0 0 0 0 -4.0202 3.8537 6.9173 H 0 0 0 0 0 0 -3.7143 6.5961 4.6903 H 0 0 0 0 0 0 -4.1770 10.9551 5.7238 H 0 0 0 0 0 0 -5.7760 12.5949 2.4603 H 0 0 0 0 0 0 -4.6601 13.6640 1.6129 H 0 0 0 0 0 0 -4.8233 11.9847 1.1169 H 0 0 0 0 0 0 -2.8964 13.0013 4.8598 H 0 0 0 0 0 0 -3.4992 14.2609 3.7922 H 0 0 0 0 0 0 -4.6302 13.2365 4.6641 H 0 0 0 0 0 0 -2.2714 11.6387 1.4030 H 0 0 0 0 0 0 -2.0916 13.3157 1.9004 H 0 0 0 0 0 0 -1.5068 12.0171 2.9387 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 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 16 1 0 0 0 9 10 1 0 0 0 9 13 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 36 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 16 17 2 0 0 0 16 39 1 0 0 0 17 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 2 0 0 0 21 26 1 0 0 0 22 41 1 0 0 0 22 23 1 0 0 0 23 27 1 0 0 0 23 24 2 0 0 0 24 26 1 0 0 0 25 26 1 0 0 0 27 28 1 0 0 0 27 29 1 0 0 0 27 30 1 0 0 0 28 42 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 29 47 1 0 0 0 30 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 M CHG 2 13 1 15 -1 M END > ZINC04467489 > 24.987 > 6.9114e-05 > 1 > ZINC04467489-1376 $$$$ ZINC04467861 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 5.5052 -1.2614 -2.9571 C 0 0 0 0 0 0 4.5526 -2.3103 -2.3705 C 0 0 0 0 0 0 3.2582 -2.2906 -3.0335 N 0 0 0 0 0 0 2.8434 -3.0379 -4.0862 C 0 0 0 0 0 0 1.5962 -2.8248 -4.5004 N 0 0 0 0 0 0 1.1588 -1.8385 -3.6393 C 0 0 0 0 0 0 2.1749 -1.4810 -2.7078 C 0 0 0 0 0 0 1.9618 -0.4910 -1.7307 C 0 0 0 0 0 0 0.7115 0.1587 -1.6716 C 0 0 0 0 0 0 -0.3229 -0.1901 -2.5787 C 0 0 0 0 0 0 -0.0825 -1.1786 -3.5605 C 0 0 0 0 0 0 -1.6609 0.4952 -2.5454 C 0 0 0 0 0 0 -2.3370 0.6118 -3.5659 O 0 0 0 0 0 0 -2.0626 0.8877 -1.3300 N 0 0 0 0 0 0 -3.2473 1.4924 -1.0556 N 0 0 0 0 0 0 -3.4558 1.9128 0.1432 C 0 0 0 0 0 0 -2.4421 1.8990 1.2099 C 0 0 0 0 0 0 -1.1847 2.5745 1.2528 C 0 0 0 0 0 0 -0.5163 2.3075 2.3602 N 0 0 0 0 0 0 -1.3276 1.5069 3.0805 N 0 0 0 0 0 0 -2.5054 1.2375 2.4080 C 0 0 0 0 0 0 -3.5665 0.3554 2.9868 C 0 0 0 0 0 0 -0.8920 1.0176 4.3791 C 0 0 0 0 0 0 0.3272 1.7682 4.9352 C 0 0 0 0 0 0 0.7125 1.2822 6.2645 C 0 0 0 0 0 0 1.0121 0.8959 7.3120 N 0 0 0 0 0 0 -0.5645 3.5053 0.2489 C 0 0 0 0 0 0 3.7349 -4.0404 -4.7422 C 0 0 0 0 0 0 5.0964 -0.2555 -2.8546 H 0 0 0 0 0 0 6.4680 -1.2812 -2.4461 H 0 0 0 0 0 0 5.6887 -1.4393 -4.0171 H 0 0 0 0 0 0 4.4000 -2.1254 -1.3065 H 0 0 0 0 0 0 4.9867 -3.3074 -2.4472 H 0 0 0 0 0 0 2.7540 -0.2293 -1.0463 H 0 0 0 0 0 0 0.5637 0.9340 -0.9331 H 0 0 0 0 0 0 -0.8581 -1.4319 -4.2688 H 0 0 0 0 0 0 -1.4647 0.7120 -0.5378 H 0 0 0 0 0 0 -4.4442 2.3004 0.3921 H 0 0 0 0 0 0 -4.0503 0.8389 3.8356 H 0 0 0 0 0 0 -4.3367 0.1226 2.2514 H 0 0 0 0 0 0 -3.1442 -0.5894 3.3294 H 0 0 0 0 0 0 -1.7244 1.1077 5.0777 H 0 0 0 0 0 0 -0.6651 -0.0449 4.2856 H 0 0 0 0 0 0 1.1893 1.6511 4.2786 H 0 0 0 0 0 0 0.1194 2.8350 5.0167 H 0 0 0 0 0 0 0.4626 3.2176 0.0252 H 0 0 0 0 0 0 -0.5443 4.5261 0.6303 H 0 0 0 0 0 0 -1.1167 3.5186 -0.6906 H 0 0 0 0 0 0 4.6755 -3.5759 -5.0370 H 0 0 0 0 0 0 3.9404 -4.8640 -4.0590 H 0 0 0 0 0 0 3.2567 -4.4443 -5.6351 H 0 0 0 0 0 0 1 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 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 34 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 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 16 2 0 0 0 16 17 1 0 0 0 16 38 1 0 0 0 17 21 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 1 0 0 0 20 23 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 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 3 0 0 0 27 46 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 28 51 1 0 0 0 M END > ZINC04467861 > -7.46155 > 7.64547e-05 > 1 > ZINC04467861-1377 $$$$ ZINC04469328 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.3880 3.4482 3.2422 C 0 0 0 0 0 0 -3.3350 2.5275 3.8610 C 0 0 0 0 0 0 -2.2069 2.5012 3.0001 O 0 0 0 0 0 0 -1.1128 1.7437 3.3650 C 0 0 0 0 0 0 -1.0587 0.9598 4.5430 C 0 0 0 0 0 0 0.0892 0.2102 4.8549 C 0 0 0 0 0 0 1.2115 0.2354 3.9977 C 0 0 0 0 0 0 1.1536 1.0056 2.8177 C 0 0 0 0 0 0 0.0010 1.7660 2.4954 C 0 0 0 0 0 0 -0.1105 2.5433 1.3600 O 0 0 0 0 0 0 1.0022 2.6431 0.4852 C 0 0 0 0 0 0 0.6281 3.5871 -0.6585 C 0 0 0 0 0 0 2.3961 -0.5157 4.2357 N 0 0 0 0 0 0 2.8734 -0.9967 5.3961 C 0 0 0 0 0 0 2.3356 -0.8318 6.4910 O 0 0 0 0 0 0 4.1847 -1.7822 5.2953 C 0 0 0 0 0 0 4.7805 -1.9718 6.6179 N 0 0 0 0 0 0 4.6532 -3.0812 7.3469 C 0 0 0 0 0 0 4.0100 -4.0896 7.0563 O 0 0 0 0 0 0 5.4899 -2.9274 8.6119 C 0 0 0 0 0 0 6.5655 -4.0281 8.7432 C 0 0 0 0 0 0 7.4192 -3.8388 10.0107 C 0 0 0 0 0 0 6.5447 -3.7798 11.2791 C 0 0 0 0 0 0 5.4668 -2.6849 11.1512 C 0 0 0 0 0 0 4.6148 -2.8748 9.8829 C 0 0 0 0 0 0 7.3991 -3.5779 12.5378 C 0 0 0 0 0 0 6.0855 -1.6362 8.3229 N 0 0 0 0 0 0 5.6640 -1.1276 7.1636 C 0 0 0 0 0 0 6.0522 -0.0687 6.6786 O 0 0 0 0 0 0 -3.9980 4.4592 3.1228 H 0 0 0 0 0 0 -4.6894 3.0879 2.2585 H 0 0 0 0 0 0 -5.2781 3.5021 3.8688 H 0 0 0 0 0 0 -3.7484 1.5247 3.9783 H 0 0 0 0 0 0 -3.0542 2.9020 4.8467 H 0 0 0 0 0 0 -1.8893 0.9114 5.2292 H 0 0 0 0 0 0 0.0816 -0.3845 5.7564 H 0 0 0 0 0 0 2.0119 1.0101 2.1655 H 0 0 0 0 0 0 1.2586 1.6625 0.0816 H 0 0 0 0 0 0 1.8708 3.0364 1.0157 H 0 0 0 0 0 0 1.4533 3.6982 -1.3617 H 0 0 0 0 0 0 -0.2346 3.2095 -1.2079 H 0 0 0 0 0 0 0.3742 4.5767 -0.2780 H 0 0 0 0 0 0 2.9885 -0.6605 3.4347 H 0 0 0 0 0 0 3.9821 -2.7444 4.8224 H 0 0 0 0 0 0 4.8808 -1.2535 4.6421 H 0 0 0 0 0 0 6.0801 -5.0053 8.7814 H 0 0 0 0 0 0 7.2072 -4.0476 7.8609 H 0 0 0 0 0 0 8.0117 -2.9272 9.9239 H 0 0 0 0 0 0 8.1340 -4.6588 10.0906 H 0 0 0 0 0 0 6.0356 -4.7402 11.3800 H 0 0 0 0 0 0 5.9348 -1.6998 11.1363 H 0 0 0 0 0 0 4.8171 -2.6985 12.0274 H 0 0 0 0 0 0 3.8746 -2.0758 9.8072 H 0 0 0 0 0 0 4.0445 -3.8017 9.9684 H 0 0 0 0 0 0 6.7813 -3.5774 13.4365 H 0 0 0 0 0 0 8.1336 -4.3765 12.6473 H 0 0 0 0 0 0 7.9396 -2.6313 12.5063 H 0 0 0 0 0 0 6.7502 -1.1769 8.9231 H 0 0 0 0 0 0 1 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 13 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 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 12 42 1 0 0 0 13 14 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 16 45 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 25 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 26 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 M END > ZINC04469328 > -23.627 > 9.27474e-05 > 1 > ZINC04469328-1378 $$$$ ZINC04469437 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 1.9692 -4.4438 -2.5007 C 0 0 0 0 0 0 2.3466 -3.2479 -1.6180 C 0 0 0 0 0 0 1.2181 -2.2122 -1.5124 C 0 0 0 0 0 0 1.6004 -1.0183 -0.6288 C 0 0 0 0 0 0 0.5152 -0.1091 -0.5788 O 0 0 0 0 0 0 0.6331 1.0204 0.1449 C 0 0 0 0 0 0 1.6460 1.3162 0.7810 O 0 0 0 0 0 0 -0.5901 1.8738 0.0962 C 0 0 0 0 0 0 -1.7397 1.4961 -0.6374 C 0 0 0 0 0 0 -2.8778 2.3259 -0.6630 C 0 0 0 0 0 0 -2.8898 3.5521 0.0340 C 0 0 0 0 0 0 -1.7466 3.9271 0.7784 C 0 0 0 0 0 0 -0.6095 3.0962 0.8039 C 0 0 0 0 0 0 -4.0820 4.3244 -0.0234 N 0 0 0 0 0 0 -4.2585 5.6332 0.2244 C 0 0 0 0 0 0 -3.3564 6.4123 0.5322 O 0 0 0 0 0 0 -5.6966 6.1407 0.0780 C 0 0 0 0 0 0 -5.7708 7.5819 0.3194 N 0 0 0 0 0 0 -5.7302 8.5040 -0.6425 C 0 0 0 0 0 0 -5.5964 8.3041 -1.8499 O 0 0 0 0 0 0 -5.9273 9.8818 -0.0138 C 0 0 0 0 0 0 -7.1774 10.5857 -0.6051 C 0 0 0 0 0 0 -7.6981 11.7771 0.2254 C 0 0 0 0 0 0 -7.0251 13.1323 -0.0590 C 0 0 0 0 0 0 -5.5102 13.1142 -0.3311 C 0 0 0 0 0 0 -4.6947 12.1172 0.5085 C 0 0 0 0 0 0 -4.6320 10.7164 -0.1294 C 0 0 0 0 0 0 -6.1494 9.4508 1.3557 N 0 0 0 0 0 0 -6.0679 8.1276 1.5037 C 0 0 0 0 0 0 -6.2634 7.5263 2.5557 O 0 0 0 0 0 0 1.0982 -4.9682 -2.1062 H 0 0 0 0 0 0 1.7374 -4.1275 -3.5184 H 0 0 0 0 0 0 2.7892 -5.1606 -2.5563 H 0 0 0 0 0 0 3.2427 -2.7729 -2.0201 H 0 0 0 0 0 0 2.6097 -3.6054 -0.6214 H 0 0 0 0 0 0 0.3226 -2.6864 -1.1087 H 0 0 0 0 0 0 0.9564 -1.8531 -2.5086 H 0 0 0 0 0 0 2.4827 -0.5175 -1.0304 H 0 0 0 0 0 0 1.8447 -1.3565 0.3795 H 0 0 0 0 0 0 -1.7619 0.5671 -1.1885 H 0 0 0 0 0 0 -3.7395 2.0106 -1.2330 H 0 0 0 0 0 0 -1.7195 4.8457 1.3457 H 0 0 0 0 0 0 0.2540 3.4054 1.3765 H 0 0 0 0 0 0 -4.9011 3.8326 -0.3399 H 0 0 0 0 0 0 -6.0614 5.9032 -0.9226 H 0 0 0 0 0 0 -6.3370 5.6040 0.7798 H 0 0 0 0 0 0 -6.9821 10.9007 -1.6316 H 0 0 0 0 0 0 -7.9861 9.8563 -0.6820 H 0 0 0 0 0 0 -7.6350 11.5581 1.2908 H 0 0 0 0 0 0 -8.7653 11.8943 0.0323 H 0 0 0 0 0 0 -7.2276 13.7939 0.7845 H 0 0 0 0 0 0 -7.5145 13.6008 -0.9142 H 0 0 0 0 0 0 -5.1276 14.1206 -0.1552 H 0 0 0 0 0 0 -5.3321 12.9272 -1.3912 H 0 0 0 0 0 0 -5.0561 12.0757 1.5363 H 0 0 0 0 0 0 -3.6723 12.4923 0.5714 H 0 0 0 0 0 0 -3.8111 10.1635 0.3325 H 0 0 0 0 0 0 -4.3493 10.8091 -1.1798 H 0 0 0 0 0 0 -6.3518 10.0793 2.1150 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 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 40 1 0 0 0 10 11 1 0 0 0 10 41 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 13 43 1 0 0 0 14 15 1 0 0 0 14 44 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 45 1 0 0 0 17 46 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 27 1 0 0 0 21 22 1 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 1 0 0 0 25 53 1 0 0 0 25 54 1 0 0 0 26 27 1 0 0 0 26 55 1 0 0 0 26 56 1 0 0 0 27 57 1 0 0 0 27 58 1 0 0 0 28 29 1 0 0 0 28 59 1 0 0 0 29 30 2 0 0 0 M END > ZINC04469437 > -16.1565 > 0.000101471 > 1 > ZINC04469437-1379 $$$$ ZINC04469485 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -4.3920 3.4017 3.3567 C 0 0 0 0 0 0 -3.3179 2.4919 3.9549 C 0 0 0 0 0 0 -2.2083 2.4736 3.0702 O 0 0 0 0 0 0 -1.1000 1.7267 3.4133 C 0 0 0 0 0 0 -1.0137 0.9461 4.5917 C 0 0 0 0 0 0 0.1472 0.2074 4.8806 C 0 0 0 0 0 0 1.2507 0.2404 3.9995 C 0 0 0 0 0 0 1.1607 1.0072 2.8193 C 0 0 0 0 0 0 -0.0052 1.7566 2.5200 C 0 0 0 0 0 0 -0.1479 2.5302 1.3855 O 0 0 0 0 0 0 0.9449 2.6376 0.4869 C 0 0 0 0 0 0 0.5381 3.5755 -0.6507 C 0 0 0 0 0 0 2.4467 -0.4996 4.2138 N 0 0 0 0 0 0 2.9530 -0.9734 5.3648 C 0 0 0 0 0 0 2.4373 -0.8103 6.4706 O 0 0 0 0 0 0 4.2687 -1.7475 5.2376 C 0 0 0 0 0 0 4.8872 -1.9414 6.5492 N 0 0 0 0 0 0 4.7781 -3.0551 7.2742 C 0 0 0 0 0 0 4.1349 -4.0641 6.9854 O 0 0 0 0 0 0 5.6342 -2.9103 8.5309 C 0 0 0 0 0 0 6.7151 -4.0218 8.5947 C 0 0 0 0 0 0 7.8687 -3.7420 9.5802 C 0 0 0 0 0 0 7.6136 -4.1588 11.0402 C 0 0 0 0 0 0 6.1924 -3.9391 11.5892 C 0 0 0 0 0 0 5.4882 -2.6554 11.1199 C 0 0 0 0 0 0 4.7378 -2.8435 9.7878 C 0 0 0 0 0 0 6.2142 -1.6116 8.2346 N 0 0 0 0 0 0 5.7745 -1.0970 7.0853 C 0 0 0 0 0 0 6.1505 -0.0332 6.6018 O 0 0 0 0 0 0 -4.0138 4.4159 3.2268 H 0 0 0 0 0 0 -4.7112 3.0364 2.3804 H 0 0 0 0 0 0 -5.2690 3.4493 4.0020 H 0 0 0 0 0 0 -3.7198 1.4857 4.0832 H 0 0 0 0 0 0 -3.0196 2.8713 4.9335 H 0 0 0 0 0 0 -1.8290 0.8921 5.2955 H 0 0 0 0 0 0 0.1641 -0.3851 5.7833 H 0 0 0 0 0 0 2.0048 1.0177 2.1488 H 0 0 0 0 0 0 1.2012 1.6583 0.0801 H 0 0 0 0 0 0 1.8212 3.0398 0.9977 H 0 0 0 0 0 0 -0.3328 3.1890 -1.1806 H 0 0 0 0 0 0 0.2837 4.5637 -0.2671 H 0 0 0 0 0 0 1.3471 3.6920 -1.3717 H 0 0 0 0 0 0 3.0229 -0.6415 3.4006 H 0 0 0 0 0 0 4.0667 -2.7081 4.7610 H 0 0 0 0 0 0 4.9497 -1.2082 4.5771 H 0 0 0 0 0 0 6.2530 -4.9842 8.8215 H 0 0 0 0 0 0 7.1502 -4.1443 7.6009 H 0 0 0 0 0 0 8.1534 -2.6909 9.5483 H 0 0 0 0 0 0 8.7553 -4.2769 9.2370 H 0 0 0 0 0 0 8.3260 -3.6274 11.6729 H 0 0 0 0 0 0 7.8593 -5.2153 11.1573 H 0 0 0 0 0 0 6.2531 -3.9312 12.6785 H 0 0 0 0 0 0 5.5709 -4.8029 11.3488 H 0 0 0 0 0 0 6.1825 -1.8158 11.0759 H 0 0 0 0 0 0 4.7486 -2.3858 11.8751 H 0 0 0 0 0 0 4.0265 -2.0226 9.6735 H 0 0 0 0 0 0 4.1198 -3.7418 9.8441 H 0 0 0 0 0 0 6.8834 -1.1490 8.8269 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 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 13 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 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 12 42 1 0 0 0 13 14 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 16 45 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 26 1 0 0 0 20 21 1 0 0 0 20 27 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 21 47 1 0 0 0 22 23 1 0 0 0 22 48 1 0 0 0 22 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 23 51 1 0 0 0 24 25 1 0 0 0 24 52 1 0 0 0 24 53 1 0 0 0 25 26 1 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 26 56 1 0 0 0 26 57 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 28 29 2 0 0 0 M END > ZINC04469485 > -16.1945 > 9.61629e-05 > 1 > ZINC04469485-1380 $$$$ ZINC04469535 3D Structure written by MMmdl. 57 58 0 0 1 0 999 V2000 -3.6601 -0.1737 2.8247 C 0 0 0 0 0 0 -4.2247 1.2558 2.6315 C 0 0 0 0 0 0 -4.2085 1.9066 4.0326 C 0 0 0 0 0 0 -5.6780 1.0764 2.1410 C 0 0 0 0 0 0 -3.4034 2.1063 1.6196 C 0 0 0 0 0 0 -2.2740 1.5421 0.9825 C 0 0 0 0 0 0 -1.4781 2.2853 0.0920 C 0 0 0 0 0 0 -1.8417 3.6041 -0.2212 C 0 0 0 0 0 0 -2.9722 4.2220 0.3669 C 0 0 0 0 0 0 -3.7398 3.4564 1.2973 C 0 0 0 0 0 0 -4.8217 4.0328 1.8908 O 0 0 0 0 0 0 -3.3328 5.6897 -0.0040 C 0 0 0 0 0 0 -2.3613 6.3100 -1.0380 C 0 0 0 0 0 0 -4.7357 5.7636 -0.6493 C 0 0 0 0 0 0 -3.2615 6.6032 1.2411 C 0 0 0 0 0 0 -0.2680 1.7032 -0.5234 C 0 0 0 0 0 0 0.6680 1.0797 0.1087 N 0 0 0 0 0 0 0.6236 1.0186 1.4653 N 0 0 0 0 0 0 1.4591 0.3119 2.2406 C 0 0 0 0 0 0 2.4092 -0.3202 1.7795 O 0 0 0 0 0 0 1.1132 0.3685 3.6657 C 0 0 0 0 0 0 -0.0263 1.1132 4.1913 C 0 0 0 0 0 0 -0.2982 1.1062 5.5127 C 0 0 0 0 0 0 0.5279 0.3647 6.4682 C 0 0 0 0 0 0 0.2841 0.3512 7.6741 O 0 0 0 0 0 0 1.5868 -0.3107 5.9337 N 0 0 0 0 0 0 1.8682 -0.3081 4.5539 C 0 0 0 0 0 0 2.4716 -1.0793 6.8117 C 0 0 0 0 0 0 -2.6398 -0.1633 3.2096 H 0 0 0 0 0 0 -4.2550 -0.7409 3.5418 H 0 0 0 0 0 0 -3.6714 -0.7450 1.8955 H 0 0 0 0 0 0 -4.6990 2.8778 4.0550 H 0 0 0 0 0 0 -4.7258 1.2867 4.7654 H 0 0 0 0 0 0 -3.1886 2.0512 4.3882 H 0 0 0 0 0 0 -5.7045 0.6219 1.1502 H 0 0 0 0 0 0 -6.2484 0.4333 2.8117 H 0 0 0 0 0 0 -6.2236 2.0160 2.0797 H 0 0 0 0 0 0 -1.9826 0.5193 1.1596 H 0 0 0 0 0 0 -1.2099 4.1293 -0.9192 H 0 0 0 0 0 0 -4.9586 4.9158 1.5857 H 0 0 0 0 0 0 -2.3598 5.7571 -1.9785 H 0 0 0 0 0 0 -2.6412 7.3355 -1.2825 H 0 0 0 0 0 0 -1.3376 6.3510 -0.6630 H 0 0 0 0 0 0 -5.5447 5.4573 0.0099 H 0 0 0 0 0 0 -4.9714 6.7793 -0.9697 H 0 0 0 0 0 0 -4.7893 5.1276 -1.5341 H 0 0 0 0 0 0 -2.2704 6.5635 1.6951 H 0 0 0 0 0 0 -3.4529 7.6448 0.9794 H 0 0 0 0 0 0 -3.9769 6.3485 2.0197 H 0 0 0 0 0 0 -0.1557 1.8250 -1.6014 H 0 0 0 0 0 0 -0.1333 1.5258 1.8944 H 0 0 0 0 0 0 -0.6785 1.6859 3.5496 H 0 0 0 0 0 0 -1.1436 1.6607 5.8912 H 0 0 0 0 0 0 2.7303 -0.8929 4.2624 H 0 0 0 0 0 0 1.9089 -1.8596 7.3262 H 0 0 0 0 0 0 3.2896 -1.5604 6.2755 H 0 0 0 0 0 0 2.9118 -0.4293 7.5693 H 0 0 0 0 0 0 1 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 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 16 1 0 0 0 8 9 2 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 15 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 13 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 15 49 1 0 0 0 16 17 2 0 0 0 16 50 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 51 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 27 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 52 1 0 0 0 23 24 1 0 0 0 23 53 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 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 M END > ZINC04469535 > 37.2496 > 8.65056e-05 > 1 > ZINC04469535-1381 $$$$ ZINC04469909 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 7.6253 -5.4061 -3.6515 C 0 0 0 0 0 0 8.1988 -5.1072 -2.3825 C 0 0 0 0 0 0 7.3766 -4.1625 -1.8382 C 0 0 0 0 0 0 6.3440 -3.8546 -2.6669 O 0 0 0 0 0 0 6.5056 -4.6250 -3.7805 C 0 0 0 0 0 0 5.5513 -4.5154 -4.8471 C 0 0 0 0 0 0 4.4328 -3.7838 -5.0483 C 0 0 0 0 0 0 3.8894 -2.8325 -4.1066 C 0 0 0 0 0 0 2.8245 -2.1621 -4.3504 N 0 0 0 0 0 0 2.4207 -1.3162 -3.4069 N 0 0 0 0 0 0 1.3066 -0.5085 -3.4767 C 0 0 0 0 0 0 0.5646 -0.5668 -4.5658 N 0 0 0 0 0 0 -0.4706 0.2522 -4.5180 C 0 0 0 0 0 0 -0.7902 1.0594 -3.5180 N 0 0 0 0 0 0 0.0515 0.9979 -2.4989 C 0 0 0 0 0 0 1.1316 0.2355 -2.4078 N 0 0 0 0 0 0 -0.2241 1.8303 -1.4032 N 0 0 0 0 0 0 0.6884 1.9768 -0.2582 C 0 0 0 0 0 0 -0.0560 2.0013 1.0882 C 0 0 0 0 0 0 -1.1397 3.0831 1.1022 C 0 0 0 0 0 0 -2.0817 2.8694 -0.0860 C 0 0 0 0 0 0 -1.3039 2.8302 -1.4130 C 0 0 0 0 0 0 -1.3213 0.2628 -5.6338 N 0 0 0 0 0 0 -2.6236 0.9473 -5.6355 C 0 0 0 0 0 0 -2.9108 1.6680 -6.9641 C 0 0 0 0 0 0 -2.7861 0.7095 -8.1515 C 0 0 0 0 0 0 -1.4005 0.0585 -8.1290 C 0 0 0 0 0 0 -1.1318 -0.6370 -6.7830 C 0 0 0 0 0 0 7.5477 -3.5482 -0.5557 N 0 3 0 0 0 0 8.5095 -3.8858 0.1279 O 0 0 0 0 0 0 6.7188 -2.7134 -0.2085 O 0 5 0 0 0 0 7.9881 -6.1105 -4.3863 H 0 0 0 0 0 0 9.0864 -5.5199 -1.9250 H 0 0 0 0 0 0 5.7921 -5.1711 -5.6718 H 0 0 0 0 0 0 3.8929 -3.9072 -5.9761 H 0 0 0 0 0 0 4.4315 -2.7110 -3.1715 H 0 0 0 0 0 0 2.9267 -1.2082 -2.5417 H 0 0 0 0 0 0 1.4295 1.1789 -0.2179 H 0 0 0 0 0 0 1.2516 2.9011 -0.3897 H 0 0 0 0 0 0 -0.5074 1.0251 1.2711 H 0 0 0 0 0 0 0.6517 2.1701 1.9006 H 0 0 0 0 0 0 -0.6801 4.0702 1.0389 H 0 0 0 0 0 0 -1.6963 3.0519 2.0393 H 0 0 0 0 0 0 -2.8299 3.6621 -0.1178 H 0 0 0 0 0 0 -2.6292 1.9343 0.0410 H 0 0 0 0 0 0 -0.8607 3.8057 -1.6149 H 0 0 0 0 0 0 -2.0192 2.6560 -2.2166 H 0 0 0 0 0 0 -3.3963 0.2032 -5.4404 H 0 0 0 0 0 0 -2.7039 1.6785 -4.8313 H 0 0 0 0 0 0 -2.2125 2.4975 -7.0847 H 0 0 0 0 0 0 -3.9089 2.1065 -6.9400 H 0 0 0 0 0 0 -2.9399 1.2437 -9.0894 H 0 0 0 0 0 0 -3.5585 -0.0583 -8.0926 H 0 0 0 0 0 0 -0.6348 0.8156 -8.3040 H 0 0 0 0 0 0 -1.3116 -0.6623 -8.9425 H 0 0 0 0 0 0 -0.1234 -1.0501 -6.8159 H 0 0 0 0 0 0 -1.8006 -1.4893 -6.6609 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 29 1 0 0 0 4 5 1 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 10 11 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 13 14 1 0 0 0 13 23 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 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 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 21 45 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 28 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 25 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 2 0 0 0 29 31 1 0 0 0 M CHG 2 29 1 31 -1 M END > ZINC04469909 > -178.029 > 9.23773e-05 > 1 > ZINC04469909-1382 $$$$ ZINC04470405 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -2.1993 4.8236 -3.3137 C 0 0 0 0 0 0 -0.8064 4.8124 -2.7069 C 0 0 0 0 0 0 0.3090 4.8135 -3.5699 C 0 0 0 0 0 0 1.6127 4.7865 -3.0464 C 0 0 0 0 0 0 1.8084 4.7587 -1.6556 C 0 0 0 0 0 0 0.7058 4.7672 -0.7770 C 0 0 0 0 0 0 -0.6154 4.7942 -1.3012 C 0 0 0 0 0 0 -1.8284 4.7993 -0.3760 C 0 0 0 0 0 0 0.9368 4.7210 0.5500 N 0 0 0 0 0 0 0.7958 3.4307 1.2241 C 0 0 0 0 0 0 2.1094 2.6959 1.5009 C 0 0 0 0 0 0 2.3854 1.6863 0.8544 O 0 0 0 0 0 0 2.8947 3.1937 2.4669 N 0 0 0 0 0 0 4.0716 2.6430 2.8638 N 0 0 0 0 0 0 4.7918 3.2758 3.7244 C 0 0 0 0 0 0 4.4276 4.5741 4.3215 C 0 0 0 0 0 0 3.6062 4.5567 5.4646 C 0 0 0 0 0 0 3.2116 5.7570 6.0748 C 0 0 0 0 0 0 3.6416 6.9937 5.5577 C 0 0 0 0 0 0 4.4827 7.0293 4.4149 C 0 0 0 0 0 0 4.8636 5.8142 3.7803 C 0 0 0 0 0 0 5.7305 5.8462 2.5200 C 0 0 0 0 0 0 4.9682 8.3634 3.8567 C 0 0 0 0 0 0 3.1742 8.2637 6.2477 C 0 0 0 0 0 0 1.6405 6.0160 1.4577 S 0 0 0 0 0 0 1.4279 5.6820 2.8724 O 0 0 0 0 0 0 2.9898 6.2153 0.9176 O 0 0 0 0 0 0 0.6048 7.4418 1.0223 C 0 0 0 0 0 0 -2.8070 4.0180 -2.9012 H 0 0 0 0 0 0 -2.6952 5.7735 -3.1137 H 0 0 0 0 0 0 -2.1631 4.6870 -4.3949 H 0 0 0 0 0 0 0.1722 4.8267 -4.6418 H 0 0 0 0 0 0 2.4650 4.7771 -3.7098 H 0 0 0 0 0 0 2.8149 4.7222 -1.2622 H 0 0 0 0 0 0 -2.2960 3.8147 -0.3729 H 0 0 0 0 0 0 -1.5774 5.0530 0.6527 H 0 0 0 0 0 0 -2.5662 5.5297 -0.7062 H 0 0 0 0 0 0 0.2638 3.5650 2.1656 H 0 0 0 0 0 0 0.1665 2.7669 0.6297 H 0 0 0 0 0 0 2.6323 4.0616 2.9251 H 0 0 0 0 0 0 5.7395 2.8332 4.0316 H 0 0 0 0 0 0 3.2653 3.6161 5.8731 H 0 0 0 0 0 0 2.5714 5.7197 6.9441 H 0 0 0 0 0 0 5.5375 6.7310 1.9152 H 0 0 0 0 0 0 6.7868 5.8339 2.7873 H 0 0 0 0 0 0 5.5346 5.0035 1.8575 H 0 0 0 0 0 0 4.3919 8.6263 2.9693 H 0 0 0 0 0 0 4.8863 9.1836 4.5670 H 0 0 0 0 0 0 6.0211 8.3079 3.5806 H 0 0 0 0 0 0 2.7096 8.9409 5.5307 H 0 0 0 0 0 0 2.4366 8.0490 7.0213 H 0 0 0 0 0 0 4.0145 8.7720 6.7208 H 0 0 0 0 0 0 -0.4208 7.2389 1.3179 H 0 0 0 0 0 0 0.9838 8.3114 1.5539 H 0 0 0 0 0 0 0.6683 7.6050 -0.0517 H 0 0 0 0 0 0 1 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 25 1 0 0 0 10 11 1 0 0 0 10 38 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 14 15 2 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 18 43 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 22 44 1 0 0 0 22 45 1 0 0 0 22 46 1 0 0 0 23 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 24 50 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 25 27 2 0 0 0 25 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 M END > ZINC04470405 > -52.4532 > 7.06395e-05 > 1 > ZINC04470405-1383 $$$$ ZINC04470423 3D Structure written by MMmdl. 49 50 0 0 1 0 999 V2000 -2.6900 7.1419 1.7313 C 0 0 0 0 0 0 -2.2868 5.8352 1.0806 C 0 0 0 0 0 0 -3.2629 4.9947 0.5102 C 0 0 0 0 0 0 -2.8833 3.7819 -0.0970 C 0 0 0 0 0 0 -1.5288 3.3885 -0.1423 C 0 0 0 0 0 0 -0.5572 4.2367 0.4356 C 0 0 0 0 0 0 -0.9321 5.4509 1.0426 C 0 0 0 0 0 0 -1.1950 2.1052 -0.7932 C 0 0 0 0 0 0 -0.1248 1.7346 -1.5326 C 0 0 0 0 0 0 0.9521 2.6111 -1.9639 C 0 0 0 0 0 0 0.8399 3.8090 -2.2124 O 0 0 0 0 0 0 2.0956 1.9155 -2.0800 N 0 0 0 0 0 0 3.3323 2.3214 -2.4841 C 0 0 0 0 0 0 4.5077 1.6066 -2.3329 C 0 0 0 0 0 0 5.6546 2.2425 -2.9430 C 0 0 0 0 0 0 5.3440 3.4809 -3.4662 C 0 0 0 0 0 0 3.6462 3.8365 -3.2991 S 0 0 0 0 0 0 6.1966 4.4935 -4.1094 C 0 0 0 0 0 0 7.4260 4.4136 -4.1230 O 0 0 0 0 0 0 5.5008 5.5067 -4.6703 O 0 0 0 0 0 0 6.1631 6.5696 -5.3413 C 0 0 0 0 0 0 5.2856 6.9903 -6.5263 C 0 0 0 0 0 0 6.3959 7.7271 -4.3594 C 0 0 0 0 0 0 7.0379 1.6409 -3.0267 C 0 0 0 0 0 0 4.5278 0.2846 -1.6219 C 0 0 0 0 0 0 3.6167 -0.5346 -1.6939 O 0 0 0 0 0 0 5.5533 0.0877 -0.8029 N 0 0 0 0 0 0 -2.8781 6.9903 2.7943 H 0 0 0 0 0 0 -1.9021 7.8879 1.6234 H 0 0 0 0 0 0 -3.5955 7.5418 1.2742 H 0 0 0 0 0 0 -4.3054 5.2768 0.5309 H 0 0 0 0 0 0 -3.6427 3.1525 -0.5370 H 0 0 0 0 0 0 0.4868 3.9635 0.4221 H 0 0 0 0 0 0 -0.1716 6.0850 1.4741 H 0 0 0 0 0 0 -1.9216 1.3283 -0.6073 H 0 0 0 0 0 0 -0.0911 0.7042 -1.8552 H 0 0 0 0 0 0 2.0441 0.9425 -1.8082 H 0 0 0 0 0 0 7.1236 6.2336 -5.7357 H 0 0 0 0 0 0 4.3035 7.3267 -6.1920 H 0 0 0 0 0 0 5.7459 7.8034 -7.0878 H 0 0 0 0 0 0 5.1347 6.1575 -7.2135 H 0 0 0 0 0 0 5.4553 8.0859 -3.9402 H 0 0 0 0 0 0 7.0325 7.4154 -3.5310 H 0 0 0 0 0 0 6.8859 8.5669 -4.8523 H 0 0 0 0 0 0 7.5121 1.8588 -3.9839 H 0 0 0 0 0 0 7.6895 2.0310 -2.2447 H 0 0 0 0 0 0 7.0285 0.5541 -2.9534 H 0 0 0 0 0 0 6.2513 0.8063 -0.7029 H 0 0 0 0 0 0 5.5820 -0.7657 -0.2694 H 0 0 0 0 0 0 1 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 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 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 2 0 0 0 15 24 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 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC04470423 > -4.10664 > 7.68176e-05 > 1 > ZINC04470423-1384 $$$$ ZINC04475739 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -5.9949 4.8868 8.0075 C 0 0 0 0 0 0 -6.1369 4.2132 6.6378 C 0 0 0 0 0 0 -7.2990 4.8047 5.8102 C 0 0 0 0 0 0 -7.5501 4.1712 4.4143 C 0 0 0 0 0 0 -6.3273 4.2782 3.5040 C 0 0 0 0 0 0 -5.8322 5.3394 3.1250 O 0 0 0 0 0 0 -5.9164 3.0461 3.1982 N 0 0 0 0 0 0 -6.6742 2.1147 3.7918 C 0 0 0 0 0 0 -6.5316 0.8983 3.7098 O 0 0 0 0 0 0 -7.6354 2.7231 4.4916 N 0 0 0 0 0 0 -4.7064 2.7486 2.4261 C 0 0 0 0 0 0 -3.4870 2.6046 3.3453 C 0 0 0 0 0 0 -3.5952 2.7597 4.5638 O 0 0 0 0 0 0 -2.2000 2.2729 2.6770 C 0 0 0 0 0 0 -1.9393 2.0877 1.2891 C 0 0 0 0 0 0 -0.6123 1.8124 1.1280 C 0 0 0 0 0 0 -0.0297 1.8111 2.3900 N 0 0 0 0 0 0 -1.0085 2.0935 3.3434 C 0 0 0 0 0 0 -0.6874 2.1642 4.8118 C 0 0 0 0 0 0 1.3386 1.5617 2.6517 C 0 0 0 0 0 0 1.9015 0.2792 2.4120 C 0 0 0 0 0 0 3.2052 0.4322 2.7880 C 0 0 0 0 0 0 3.4246 1.7008 3.2214 O 0 0 0 0 0 0 2.2249 2.4160 3.1335 N 0 0 0 0 0 0 4.3738 -0.4901 2.8124 C 0 0 0 0 0 0 0.1697 1.5628 -0.1227 C 0 0 0 0 0 0 -8.8188 4.7837 3.7596 C 0 0 0 0 0 0 -9.2874 4.1445 2.4339 C 0 0 0 0 0 0 -10.5393 4.8264 1.8701 C 0 0 0 0 0 0 -5.8013 5.9551 7.9042 H 0 0 0 0 0 0 -6.8976 4.7643 8.6067 H 0 0 0 0 0 0 -5.1647 4.4543 8.5668 H 0 0 0 0 0 0 -6.2807 3.1425 6.7864 H 0 0 0 0 0 0 -5.1949 4.3237 6.0990 H 0 0 0 0 0 0 -7.1270 5.8751 5.6816 H 0 0 0 0 0 0 -8.2120 4.7255 6.4013 H 0 0 0 0 0 0 -8.3171 2.2246 5.0394 H 0 0 0 0 0 0 -4.5122 3.5392 1.7003 H 0 0 0 0 0 0 -4.8378 1.8243 1.8623 H 0 0 0 0 0 0 -2.6544 2.1605 0.4823 H 0 0 0 0 0 0 -0.7426 3.1941 5.1650 H 0 0 0 0 0 0 -1.3983 1.5761 5.3924 H 0 0 0 0 0 0 0.3046 1.7847 5.0525 H 0 0 0 0 0 0 1.4116 -0.6026 2.0323 H 0 0 0 0 0 0 5.1774 -0.1084 2.1827 H 0 0 0 0 0 0 4.7597 -0.5936 3.8265 H 0 0 0 0 0 0 4.0990 -1.4806 2.4505 H 0 0 0 0 0 0 0.4778 0.5194 -0.1898 H 0 0 0 0 0 0 1.0634 2.1868 -0.1588 H 0 0 0 0 0 0 -0.4274 1.7908 -1.0058 H 0 0 0 0 0 0 -9.6428 4.7315 4.4722 H 0 0 0 0 0 0 -8.6449 5.8490 3.5947 H 0 0 0 0 0 0 -8.4953 4.1986 1.6860 H 0 0 0 0 0 0 -9.5022 3.0854 2.5808 H 0 0 0 0 0 0 -10.3565 5.8819 1.6653 H 0 0 0 0 0 0 -10.8500 4.3581 0.9356 H 0 0 0 0 0 0 -11.3755 4.7600 2.5670 H 0 0 0 0 0 0 1 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 10 1 0 0 0 4 5 1 0 0 0 4 27 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 37 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 18 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 26 1 0 0 0 17 18 1 0 0 0 17 20 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 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 25 1 0 0 0 23 24 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 29 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC04475739 > -5.41039 > 8.61852e-05 > 1 > ZINC04475739-1385 $$$$ ZINC04490591 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.5414 0.1253 -1.6799 C 0 0 0 0 0 0 5.1730 0.4234 -0.2165 C 0 0 0 0 0 0 6.3319 1.1463 0.4871 C 0 0 0 0 0 0 3.8670 1.2342 -0.0897 C 0 0 0 0 0 0 2.6103 0.4686 -0.5378 C 0 0 0 0 0 0 1.4131 1.2680 -0.3216 N 0 0 0 0 0 0 0.1715 0.8361 -0.5702 C 0 0 0 0 0 0 -0.0686 -0.2743 -1.0397 O 0 0 0 0 0 0 -0.9222 1.8341 -0.3174 C 0 0 0 0 0 0 -0.8231 2.7816 0.7287 C 0 0 0 0 0 0 -1.8651 3.7011 0.9582 C 0 0 0 0 0 0 -3.0267 3.6751 0.1575 C 0 0 0 0 0 0 -3.1348 2.7236 -0.8778 C 0 0 0 0 0 0 -2.0913 1.8061 -1.1081 C 0 0 0 0 0 0 -4.1476 4.6813 0.4002 C 0 0 0 0 0 0 -4.7451 4.7328 1.7543 N 0 0 0 0 0 0 -5.1315 6.0062 2.2920 C 0 0 0 0 0 0 -5.4013 7.1288 1.4693 C 0 0 0 0 0 0 -5.7302 8.3836 2.0384 C 0 0 0 0 0 0 -5.7866 8.5044 3.4449 C 0 0 0 0 0 0 -5.5387 7.3919 4.2693 C 0 0 0 0 0 0 -5.2332 6.1461 3.6958 C 0 0 0 0 0 0 -5.0101 5.0649 4.5072 O 0 0 0 0 0 0 -5.4203 3.8124 3.9557 C 0 0 0 0 0 0 -4.9289 3.6180 2.5105 C 0 0 0 0 0 0 -4.8093 2.4679 2.0892 O 0 0 0 0 0 0 -6.0160 9.5842 1.1990 C 0 0 0 0 0 0 -6.3024 10.6845 1.6666 O 0 0 0 0 0 0 -5.9464 9.4300 -0.3164 C 0 0 0 0 0 0 6.4818 -0.4235 -1.7431 H 0 0 0 0 0 0 4.7857 -0.4865 -2.1723 H 0 0 0 0 0 0 5.6564 1.0429 -2.2578 H 0 0 0 0 0 0 5.0303 -0.5307 0.2941 H 0 0 0 0 0 0 6.1118 1.3156 1.5418 H 0 0 0 0 0 0 7.2502 0.5599 0.4387 H 0 0 0 0 0 0 6.5338 2.1157 0.0300 H 0 0 0 0 0 0 3.9573 2.1626 -0.6559 H 0 0 0 0 0 0 3.7373 1.5258 0.9538 H 0 0 0 0 0 0 2.5211 -0.4690 0.0143 H 0 0 0 0 0 0 2.6690 0.2096 -1.5959 H 0 0 0 0 0 0 1.5144 2.2145 0.0055 H 0 0 0 0 0 0 0.0435 2.8029 1.3727 H 0 0 0 0 0 0 -1.7753 4.4200 1.7600 H 0 0 0 0 0 0 -4.0215 2.6806 -1.4933 H 0 0 0 0 0 0 -2.1885 1.0706 -1.8947 H 0 0 0 0 0 0 -3.7064 5.6431 0.1424 H 0 0 0 0 0 0 -4.9533 4.5065 -0.3137 H 0 0 0 0 0 0 -5.3661 7.0271 0.3961 H 0 0 0 0 0 0 -6.0297 9.4550 3.9003 H 0 0 0 0 0 0 -5.5945 7.4910 5.3438 H 0 0 0 0 0 0 -5.0322 3.0085 4.5814 H 0 0 0 0 0 0 -6.5084 3.7411 3.9761 H 0 0 0 0 0 0 -4.9474 9.1211 -0.6222 H 0 0 0 0 0 0 -6.6714 8.6916 -0.6574 H 0 0 0 0 0 0 -6.1735 10.3806 -0.7987 H 0 0 0 0 0 0 1 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 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 7 1 0 0 0 6 41 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 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 44 1 0 0 0 14 45 1 0 0 0 15 16 1 0 0 0 15 46 1 0 0 0 15 47 1 0 0 0 16 25 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 48 1 0 0 0 19 20 1 0 0 0 19 27 1 0 0 0 20 21 2 0 0 0 20 49 1 0 0 0 21 22 1 0 0 0 21 50 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 2 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 29 53 1 0 0 0 29 54 1 0 0 0 29 55 1 0 0 0 M END > ZINC04490591 > 26.913 > 0.000123107 > 1 > ZINC04490591-1386 $$$$ ZINC04494047 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -0.1024 3.3180 0.1564 C 0 0 0 0 0 0 -0.7119 2.7569 1.4494 C 0 0 0 0 0 0 -1.2630 3.5191 2.4320 C 0 0 0 0 0 0 -1.9074 2.8400 3.6405 C 0 0 1 0 0 0 -2.8941 3.2741 3.8059 H 0 0 0 0 0 0 -2.1698 1.4346 3.3504 N 0 0 0 0 0 0 -1.5390 0.6788 2.4463 C 0 0 0 0 0 0 -1.7096 -0.5361 2.4507 O 0 0 0 0 0 0 -0.7370 1.3353 1.5606 N 0 0 0 0 0 0 0.1168 0.5152 0.6834 C 0 0 0 0 0 0 -1.0767 3.0021 4.9109 C 0 0 0 0 0 0 0.1214 2.2788 5.0964 C 0 0 0 0 0 0 0.8866 2.4509 6.2657 C 0 0 0 0 0 0 0.4698 3.3603 7.2671 C 0 0 0 0 0 0 -0.7334 4.0733 7.0827 C 0 0 0 0 0 0 -1.4985 3.8978 5.9146 C 0 0 0 0 0 0 1.1773 3.5815 8.4805 N 0 0 0 0 0 0 2.4544 3.2995 8.7893 C 0 0 0 0 0 0 3.2648 2.7911 8.0171 O 0 0 0 0 0 0 2.8864 3.6756 10.2143 C 0 0 0 0 0 0 4.1887 4.4928 10.2925 C 0 0 0 0 0 0 4.6271 3.6056 11.4624 C 0 0 0 0 0 0 3.6217 2.5571 10.9747 C 0 0 0 0 0 0 -1.2556 5.0160 2.4122 C 0 0 0 0 0 0 -0.4443 5.7073 1.7936 O 0 0 0 0 0 0 -2.2202 5.5474 3.1828 O 0 0 0 0 0 0 -2.2692 6.9519 3.3739 C 0 0 0 0 0 0 -3.4893 7.3015 4.2314 C 0 0 0 0 0 0 -3.2633 6.8735 5.5660 O 0 0 0 0 0 0 -4.3587 7.1502 6.4217 C 0 0 0 0 0 0 -0.0596 2.6093 -0.6683 H 0 0 0 0 0 0 -0.6998 4.1474 -0.2219 H 0 0 0 0 0 0 0.9056 3.6884 0.3458 H 0 0 0 0 0 0 -2.7560 0.9263 3.9925 H 0 0 0 0 0 0 0.3589 -0.4568 1.1182 H 0 0 0 0 0 0 1.0784 0.9923 0.4936 H 0 0 0 0 0 0 -0.3820 0.3286 -0.2680 H 0 0 0 0 0 0 0.4694 1.5877 4.3426 H 0 0 0 0 0 0 1.7902 1.8693 6.3715 H 0 0 0 0 0 0 -1.0792 4.7728 7.8295 H 0 0 0 0 0 0 -2.4089 4.4663 5.7898 H 0 0 0 0 0 0 0.6624 4.0590 9.2009 H 0 0 0 0 0 0 2.0900 4.1193 10.8139 H 0 0 0 0 0 0 4.8324 4.3851 9.4166 H 0 0 0 0 0 0 4.0491 5.5419 10.5540 H 0 0 0 0 0 0 4.3651 4.0250 12.4351 H 0 0 0 0 0 0 5.6698 3.2873 11.4262 H 0 0 0 0 0 0 3.0384 2.0922 11.7696 H 0 0 0 0 0 0 4.0768 1.8055 10.3257 H 0 0 0 0 0 0 -1.3521 7.3051 3.8476 H 0 0 0 0 0 0 -2.3489 7.4445 2.4037 H 0 0 0 0 0 0 -3.6412 8.3817 4.2197 H 0 0 0 0 0 0 -4.3880 6.8398 3.8192 H 0 0 0 0 0 0 -4.1324 6.8023 7.4297 H 0 0 0 0 0 0 -4.5605 8.2210 6.4733 H 0 0 0 0 0 0 -5.2618 6.6390 6.0854 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 24 1 0 0 0 4 5 1 0 0 0 4 6 1 0 0 0 4 11 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 10 35 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 17 1 0 0 0 15 16 1 0 0 0 15 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 23 1 0 0 0 20 21 1 0 0 0 20 43 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 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 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 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 M END > ZINC04494047 > 4_S_6_3_11_5 > 30.8861 > 6.36384e-05 > 1 > 4_S_6_3_11_5 > 4_S_6_3_11_5 > ZINC04494047-1387 $$$$ ZINC04494256 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -9.6421 10.6405 -2.6244 C 0 0 0 0 0 0 -9.9402 9.5228 -1.6767 C 0 0 0 0 0 0 -9.0825 8.7821 -0.9159 C 0 0 0 0 0 0 -9.8630 7.8474 -0.1828 C 0 0 0 0 0 0 -11.1789 8.0182 -0.5172 C 0 0 0 0 0 0 -11.2319 9.0613 -1.4388 N 0 0 0 0 0 0 -12.4437 9.5908 -2.0550 C 0 0 0 0 0 0 -13.0511 10.7297 -1.2258 C 0 0 0 0 0 0 -14.2261 11.1939 -1.8714 O 0 0 0 0 0 0 -14.8507 12.2548 -1.1684 C 0 0 0 0 0 0 -12.4147 7.2967 -0.0692 C 0 0 0 0 0 0 -9.3715 6.8167 0.7497 C 0 0 0 0 0 0 -8.1387 6.2613 0.8117 C 0 0 0 0 0 0 -7.1324 6.6256 -0.1282 C 0 0 0 0 0 0 -6.2627 6.8695 -0.8546 N 0 0 0 0 0 0 -7.8906 5.2630 1.8723 C 0 0 0 0 0 0 -8.7299 4.8877 2.6936 O 0 0 0 0 0 0 -6.6263 4.7960 1.8435 O 0 0 0 0 0 0 -6.2338 3.8073 2.7953 C 0 0 0 0 0 0 -4.7581 3.4369 2.6342 C 0 0 0 0 0 0 -4.3098 2.5532 3.3610 O 0 0 0 0 0 0 -4.0595 4.1136 1.7053 N 0 0 0 0 0 0 -2.7594 4.0126 1.3915 C 0 0 0 0 0 0 -1.9446 3.2803 1.9523 O 0 0 0 0 0 0 -2.3344 4.9480 0.3175 C 0 0 0 0 0 0 -3.0566 5.4588 -0.7291 C 0 0 0 0 0 0 -2.1976 6.2951 -1.4915 C 0 0 0 0 0 0 -0.9653 6.2607 -0.9059 C 0 0 0 0 0 0 -1.0286 5.4312 0.2024 N 0 0 0 0 0 0 0.1041 5.1509 1.0713 C 0 0 0 0 0 0 -10.2099 11.5358 -2.3723 H 0 0 0 0 0 0 -8.5840 10.9017 -2.5946 H 0 0 0 0 0 0 -9.8825 10.3575 -3.6494 H 0 0 0 0 0 0 -8.0124 8.9267 -0.8969 H 0 0 0 0 0 0 -12.2140 9.9394 -3.0614 H 0 0 0 0 0 0 -13.1682 8.7868 -2.1795 H 0 0 0 0 0 0 -13.2907 10.3777 -0.2214 H 0 0 0 0 0 0 -12.3330 11.5445 -1.1235 H 0 0 0 0 0 0 -15.1525 11.9428 -0.1677 H 0 0 0 0 0 0 -14.1874 13.1164 -1.0813 H 0 0 0 0 0 0 -15.7451 12.5732 -1.7043 H 0 0 0 0 0 0 -13.1479 7.9910 0.3405 H 0 0 0 0 0 0 -12.8763 6.7661 -0.9021 H 0 0 0 0 0 0 -12.1986 6.5600 0.7029 H 0 0 0 0 0 0 -10.1057 6.5036 1.4776 H 0 0 0 0 0 0 -6.8347 2.9035 2.6766 H 0 0 0 0 0 0 -6.3876 4.1699 3.8136 H 0 0 0 0 0 0 -4.5696 4.8003 1.1770 H 0 0 0 0 0 0 -4.0957 5.2546 -0.9409 H 0 0 0 0 0 0 -2.4546 6.8545 -2.3802 H 0 0 0 0 0 0 -0.0432 6.7520 -1.1843 H 0 0 0 0 0 0 -0.1632 5.3456 2.1104 H 0 0 0 0 0 0 0.3999 4.1064 0.9667 H 0 0 0 0 0 0 0.9527 5.7822 0.8072 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 12 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 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 8 37 1 0 0 0 8 38 1 0 0 0 9 10 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 10 41 1 0 0 0 11 42 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 13 2 0 0 0 12 45 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 3 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 48 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 49 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 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC04494256 > -23.9341 > 8.98939e-05 > 1 > ZINC04494256-1388 $$$$ ZINC04500377 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 3.4447 5.5952 3.0704 C 0 0 0 0 0 0 2.8625 5.2468 1.6959 C 0 0 0 0 0 0 2.2984 3.8209 1.6414 C 0 0 0 0 0 0 1.7154 3.4768 0.2592 C 0 0 0 0 0 0 1.1807 2.1119 0.2172 N 0 0 0 0 0 0 -0.0726 1.7781 0.5346 C 0 0 0 0 0 0 -0.9982 2.5037 0.9067 O 0 0 0 0 0 0 -0.1195 0.2665 0.3766 C 0 0 0 0 0 0 -1.0683 -0.4736 0.6471 O 0 0 0 0 0 0 1.0916 -0.0651 -0.0644 N 0 0 0 0 0 0 1.8869 1.0155 -0.1207 C 0 0 0 0 0 0 3.0833 0.9959 -0.4092 O 0 0 0 0 0 0 1.5464 -1.4413 -0.2739 C 0 0 0 0 0 0 1.3841 -1.8456 -1.7427 C 0 0 0 0 0 0 0.9040 -1.0453 -2.5453 O 0 0 0 0 0 0 1.7766 -3.0934 -2.0494 N 0 0 0 0 0 0 1.7634 -3.7546 -3.3079 C 0 0 0 0 0 0 1.8416 -5.1623 -3.3009 C 0 0 0 0 0 0 1.8540 -5.8852 -4.5089 C 0 0 0 0 0 0 1.7951 -5.2172 -5.7515 C 0 0 0 0 0 0 1.7280 -3.8063 -5.7560 C 0 0 0 0 0 0 1.7175 -3.0797 -4.5503 C 0 0 0 0 0 0 1.8069 -5.9178 -6.9108 N 0 0 0 0 0 0 1.1243 -5.4750 -8.1283 C 0 0 0 0 0 0 2.1375 -5.1262 -9.2304 C 0 0 0 0 0 0 3.0600 -6.3216 -9.5142 C 0 0 0 0 0 0 3.7133 -6.8058 -8.2102 C 0 0 0 0 0 0 2.6569 -7.0907 -7.1279 C 0 0 0 0 0 0 2.6858 5.5265 3.8505 H 0 0 0 0 0 0 4.2614 4.9233 3.3362 H 0 0 0 0 0 0 3.8371 6.6125 3.0796 H 0 0 0 0 0 0 3.6376 5.3644 0.9373 H 0 0 0 0 0 0 2.0771 5.9620 1.4470 H 0 0 0 0 0 0 1.5255 3.7111 2.4041 H 0 0 0 0 0 0 3.0889 3.1120 1.8937 H 0 0 0 0 0 0 2.4833 3.5921 -0.5085 H 0 0 0 0 0 0 0.9264 4.1861 0.0011 H 0 0 0 0 0 0 2.5942 -1.5448 0.0133 H 0 0 0 0 0 0 0.9783 -2.1317 0.3521 H 0 0 0 0 0 0 2.0806 -3.6554 -1.2713 H 0 0 0 0 0 0 1.8815 -5.7073 -2.3697 H 0 0 0 0 0 0 1.8888 -6.9632 -4.4697 H 0 0 0 0 0 0 1.7057 -3.2599 -6.6864 H 0 0 0 0 0 0 1.6848 -2.0024 -4.6081 H 0 0 0 0 0 0 0.4726 -6.2800 -8.4709 H 0 0 0 0 0 0 0.4656 -4.6285 -7.9315 H 0 0 0 0 0 0 2.7321 -4.2654 -8.9217 H 0 0 0 0 0 0 1.6137 -4.8319 -10.1403 H 0 0 0 0 0 0 3.8237 -6.0472 -10.2423 H 0 0 0 0 0 0 2.4809 -7.1333 -9.9559 H 0 0 0 0 0 0 4.4065 -6.0465 -7.8455 H 0 0 0 0 0 0 4.3066 -7.7011 -8.3977 H 0 0 0 0 0 0 3.1661 -7.3917 -6.2125 H 0 0 0 0 0 0 2.0303 -7.9326 -7.4257 H 0 0 0 0 0 0 1 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 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 10 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 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 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 28 1 0 0 0 23 24 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 47 1 0 0 0 25 48 1 0 0 0 26 27 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC04500377 > -13.5745 > 9.75451e-05 > 1 > ZINC04500377-1389 $$$$ ZINC04500641 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 8.7942 -4.4807 0.3707 C 0 0 0 0 0 0 7.3170 -4.1368 0.0689 C 0 0 0 0 0 0 6.4361 -4.7584 1.1730 C 0 0 0 0 0 0 6.9450 -4.7401 -1.3017 C 0 0 0 0 0 0 7.1216 -2.5998 0.0428 C 0 0 0 0 0 0 8.0529 -1.8340 0.2981 O 0 0 0 0 0 0 5.7318 -2.0554 -0.3101 C 0 0 0 0 0 0 5.7039 -0.6442 -0.1572 O 0 0 0 0 0 0 4.5698 0.0159 -0.4011 C 0 0 0 0 0 0 3.5364 -0.5448 -0.7669 O 0 0 0 0 0 0 4.6996 1.4917 -0.1631 C 0 0 0 0 0 0 5.9803 2.0884 -0.2878 C 0 0 0 0 0 0 6.1563 3.4754 -0.1300 C 0 0 0 0 0 0 5.0519 4.2960 0.1505 C 0 0 0 0 0 0 3.7752 3.7241 0.2913 C 0 0 0 0 0 0 3.5858 2.3294 0.1579 C 0 0 0 0 0 0 2.1999 1.8236 0.3876 C 0 0 0 0 0 0 1.2584 2.2173 -0.2998 O 0 0 0 0 0 0 1.9959 0.8667 1.5181 C 0 0 0 0 0 0 2.9075 0.7740 2.5904 C 0 0 0 0 0 0 2.6922 -0.1512 3.6259 C 0 0 0 0 0 0 1.5631 -1.0033 3.6270 C 0 0 0 0 0 0 0.6221 -0.9129 2.5520 C 0 0 0 0 0 0 0.8614 0.0277 1.5200 C 0 0 0 0 0 0 -0.5920 -1.7650 2.4498 N 0 3 0 0 0 0 -1.1253 -1.8767 1.3495 O 0 0 0 0 0 0 -1.0279 -2.3203 3.4557 O 0 5 0 0 0 0 1.4195 -1.8818 4.6462 N 0 0 0 0 0 0 2.2868 -2.0805 5.7985 C 0 0 0 0 0 0 9.1078 -4.0876 1.3393 H 0 0 0 0 0 0 8.9609 -5.5580 0.3891 H 0 0 0 0 0 0 9.4649 -4.0611 -0.3809 H 0 0 0 0 0 0 5.3715 -4.6528 0.9624 H 0 0 0 0 0 0 6.6330 -5.8260 1.2786 H 0 0 0 0 0 0 6.6288 -4.2981 2.1437 H 0 0 0 0 0 0 7.5100 -4.2731 -2.1104 H 0 0 0 0 0 0 7.1621 -5.8086 -1.3330 H 0 0 0 0 0 0 5.8846 -4.6261 -1.5295 H 0 0 0 0 0 0 4.9834 -2.5110 0.3385 H 0 0 0 0 0 0 5.4912 -2.3190 -1.3404 H 0 0 0 0 0 0 6.8485 1.4885 -0.5257 H 0 0 0 0 0 0 7.1399 3.9105 -0.2372 H 0 0 0 0 0 0 5.1837 5.3631 0.2607 H 0 0 0 0 0 0 2.9320 4.3640 0.5148 H 0 0 0 0 0 0 3.7818 1.4088 2.6321 H 0 0 0 0 0 0 3.4175 -0.1926 4.4247 H 0 0 0 0 0 0 0.1605 0.1011 0.6995 H 0 0 0 0 0 0 0.5430 -2.4002 4.6604 H 0 0 0 0 0 0 3.2887 -2.3777 5.4858 H 0 0 0 0 0 0 2.3615 -1.1676 6.3912 H 0 0 0 0 0 0 1.8871 -2.8666 6.4403 H 0 0 0 0 0 0 1 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 6 2 0 0 0 5 7 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 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 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 16 1 0 0 0 15 44 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 45 1 0 0 0 21 22 1 0 0 0 21 46 1 0 0 0 22 23 2 0 0 0 22 28 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 47 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 28 29 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 CHG 2 25 1 27 -1 M END > ZINC04500641 > 54.5773 > 0.000100817 > 1 > ZINC04500641-1390 $$$$ ZINC04500746 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -0.1541 -2.1117 1.9334 C 0 0 0 0 0 0 -0.1859 -1.1069 0.8261 C 0 0 0 0 0 0 -0.1575 -1.3018 -0.5229 C 0 0 0 0 0 0 -0.2047 -0.0330 -1.1665 C 0 0 0 0 0 0 -0.2766 0.9226 -0.1783 C 0 0 0 0 0 0 -0.2477 0.2625 1.0515 N 0 0 0 0 0 0 -0.2821 0.8920 2.3681 C 0 0 0 0 0 0 -1.7202 1.1380 2.8430 C 0 0 0 0 0 0 -1.6853 1.7456 4.1246 O 0 0 0 0 0 0 -2.9803 2.0117 4.6363 C 0 0 0 0 0 0 -0.3620 2.4216 -0.2763 C 0 0 0 0 0 0 -0.1784 0.2679 -2.6243 C 0 0 0 0 0 0 -0.1815 1.4137 -3.0808 O 0 0 0 0 0 0 -0.1420 -0.9461 -3.5549 C 0 0 0 0 0 0 -0.1312 -0.5288 -4.9121 O 0 0 0 0 0 0 -0.1100 -1.4497 -5.8764 C 0 0 0 0 0 0 -0.1017 -2.6614 -5.6570 O 0 0 0 0 0 0 -0.0988 -0.8584 -7.2453 C 0 0 0 0 0 0 -0.1145 0.5363 -7.4570 C 0 0 0 0 0 0 -0.1036 1.0559 -8.7629 C 0 0 0 0 0 0 -0.0786 0.2056 -9.8931 C 0 0 0 0 0 0 -0.0613 -1.2121 -9.6956 C 0 0 0 0 0 0 -0.0712 -1.7114 -8.3693 C 0 0 0 0 0 0 -0.0241 -2.1966 -10.8097 N 0 3 0 0 0 0 0.3322 -3.3432 -10.5518 O 0 0 0 0 0 0 -0.3571 -1.8469 -11.9396 O 0 5 0 0 0 0 -0.0646 0.7682 -11.1239 N 0 0 0 0 0 0 -0.0574 2.1817 -11.4719 C 0 0 0 0 0 0 -0.9853 -1.9662 2.6232 H 0 0 0 0 0 0 -0.2264 -3.1257 1.5397 H 0 0 0 0 0 0 0.7766 -2.0418 2.4968 H 0 0 0 0 0 0 -0.1011 -2.2708 -0.9981 H 0 0 0 0 0 0 0.2433 0.2618 3.0847 H 0 0 0 0 0 0 0.2811 1.8242 2.3388 H 0 0 0 0 0 0 -2.2468 1.7817 2.1370 H 0 0 0 0 0 0 -2.2646 0.1937 2.8916 H 0 0 0 0 0 0 -3.5294 2.6954 3.9874 H 0 0 0 0 0 0 -3.5587 1.0934 4.7465 H 0 0 0 0 0 0 -2.8979 2.4760 5.6191 H 0 0 0 0 0 0 0.6097 2.8449 -0.5309 H 0 0 0 0 0 0 -1.0668 2.7212 -1.0519 H 0 0 0 0 0 0 -0.7042 2.8933 0.6425 H 0 0 0 0 0 0 0.7492 -1.5361 -3.3377 H 0 0 0 0 0 0 -1.0153 -1.5702 -3.3611 H 0 0 0 0 0 0 -0.1344 1.2259 -6.6242 H 0 0 0 0 0 0 -0.1153 2.1293 -8.8779 H 0 0 0 0 0 0 -0.0594 -2.7810 -8.2112 H 0 0 0 0 0 0 -0.1366 0.1211 -11.9066 H 0 0 0 0 0 0 -0.9519 2.6797 -11.0952 H 0 0 0 0 0 0 0.8207 2.6799 -11.0583 H 0 0 0 0 0 0 -0.0347 2.3036 -12.5555 H 0 0 0 0 0 0 1 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 12 1 0 0 0 5 6 1 0 0 0 5 11 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 10 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 40 1 0 0 0 11 41 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 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 45 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 21 22 2 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 47 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 27 28 1 0 0 0 27 48 1 0 0 0 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 2 24 1 26 -1 M END > ZINC04500746 > 47.6252 > 0.000156507 > 1 > ZINC04500746-1391 $$$$ ZINC04500780 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -1.2308 -0.2524 4.0046 C 0 0 0 0 0 0 -1.2935 -1.3867 2.9712 C 0 0 0 0 0 0 -2.0681 -1.0299 1.6862 C 0 0 1 0 0 0 -3.0774 -0.7431 1.9743 H 0 0 0 0 0 0 -1.4972 0.2131 0.9742 C 0 0 0 0 0 0 -2.1523 -2.2509 0.7606 C 0 0 0 0 0 0 -1.0664 -2.5285 -0.1033 C 0 0 0 0 0 0 -1.0972 -3.6265 -0.9802 C 0 0 0 0 0 0 -2.2201 -4.4679 -1.0043 C 0 0 0 0 0 0 -3.2994 -4.2207 -0.1385 C 0 0 0 0 0 0 -3.2730 -3.1306 0.7674 C 0 0 0 0 0 0 -4.3555 -2.8790 1.6604 N 0 0 0 0 0 0 -5.2659 -3.7359 2.1597 C 0 0 0 0 0 0 -5.2866 -4.9424 1.9201 O 0 0 0 0 0 0 -6.3208 -3.1342 3.1113 C 0 0 1 0 0 0 -6.5975 -2.1422 2.7472 H 0 0 0 0 0 0 -7.6072 -3.9757 3.1707 C 0 0 0 0 0 0 -5.7922 -3.0590 4.4351 O 0 0 0 0 0 0 -4.9648 -2.0605 4.8029 C 0 0 0 0 0 0 -4.6622 -1.1254 4.0592 O 0 0 0 0 0 0 -4.4523 -2.2075 6.1942 C 0 0 0 0 0 0 -4.7591 -3.3306 6.9903 C 0 0 0 0 0 0 -4.2436 -3.4386 8.2937 C 0 0 0 0 0 0 -3.4088 -2.4358 8.8405 C 0 0 0 0 0 0 -3.0872 -1.2909 8.0446 C 0 0 0 0 0 0 -3.6234 -1.2031 6.7366 C 0 0 0 0 0 0 -2.2068 -0.1868 8.5093 N 0 3 0 0 0 0 -1.7014 0.5404 7.6580 O 0 0 0 0 0 0 -2.0208 -0.0258 9.7130 O 0 5 0 0 0 0 -2.9372 -2.6017 10.0979 N 0 0 0 0 0 0 -3.1533 -3.7205 11.0039 C 0 0 0 0 0 0 -0.8199 -0.6089 4.9496 H 0 0 0 0 0 0 -0.5949 0.5646 3.6636 H 0 0 0 0 0 0 -2.2196 0.1586 4.2046 H 0 0 0 0 0 0 -0.2805 -1.7047 2.7212 H 0 0 0 0 0 0 -1.7717 -2.2497 3.4373 H 0 0 0 0 0 0 -0.4359 0.1130 0.7492 H 0 0 0 0 0 0 -2.0242 0.4020 0.0384 H 0 0 0 0 0 0 -1.6108 1.1065 1.5880 H 0 0 0 0 0 0 -0.1885 -1.9010 -0.1027 H 0 0 0 0 0 0 -0.2607 -3.8206 -1.6360 H 0 0 0 0 0 0 -2.2542 -5.3090 -1.6813 H 0 0 0 0 0 0 -4.1452 -4.8895 -0.1896 H 0 0 0 0 0 0 -4.3888 -1.9513 2.0596 H 0 0 0 0 0 0 -7.4114 -4.9717 3.5705 H 0 0 0 0 0 0 -8.3554 -3.5032 3.8065 H 0 0 0 0 0 0 -8.0423 -4.0982 2.1783 H 0 0 0 0 0 0 -5.3869 -4.1257 6.6129 H 0 0 0 0 0 0 -4.5019 -4.3162 8.8672 H 0 0 0 0 0 0 -3.3905 -0.3371 6.1347 H 0 0 0 0 0 0 -2.4161 -1.8166 10.4835 H 0 0 0 0 0 0 -2.6200 -3.5558 11.9410 H 0 0 0 0 0 0 -4.2133 -3.8351 11.2351 H 0 0 0 0 0 0 -2.7878 -4.6511 10.5675 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 3 5 1 0 0 0 3 6 1 0 0 0 5 37 1 0 0 0 5 38 1 0 0 0 5 39 1 0 0 0 6 11 2 0 0 0 6 7 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 2 0 0 0 9 42 1 0 0 0 10 11 1 0 0 0 10 43 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 44 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 15 18 1 0 0 0 17 45 1 0 0 0 17 46 1 0 0 0 17 47 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 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 50 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 30 51 1 0 0 0 31 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC04500780 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > 26.4459 > 0.000122657 > 1 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > 3_R_6_2_5_4 > 15_R_18_13_17_16 > ZINC04500780-1392 $$$$ ZINC04500784 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 -6.8313 -6.9510 -6.4330 C 0 0 0 0 0 0 -6.5317 -7.6757 -5.1146 C 0 0 0 0 0 0 -5.8820 -6.8054 -4.2002 O 0 0 0 0 0 0 -6.5977 -6.0534 -3.3438 C 0 0 0 0 0 0 -7.8294 -6.0622 -3.2884 O 0 0 0 0 0 0 -5.7429 -5.1927 -2.4658 C 0 0 0 0 0 0 -4.3082 -5.1014 -2.3455 C 0 0 0 0 0 0 -4.0351 -4.1382 -1.3994 C 0 0 0 0 0 0 -5.2504 -3.6614 -0.9542 N 0 0 0 0 0 0 -5.3694 -2.9224 -0.2763 H 0 0 0 0 0 0 -6.2970 -4.2899 -1.5864 C 0 0 0 0 0 0 -7.7095 -3.9165 -1.2553 C 0 0 0 0 0 0 -2.7787 -3.5865 -0.8590 C 0 0 0 0 0 0 -1.6806 -3.8821 -1.3309 O 0 0 0 0 0 0 -2.8342 -2.6534 0.3717 C 0 0 1 0 0 0 -3.7047 -2.0020 0.2878 H 0 0 0 0 0 0 -2.9469 -3.4605 1.6745 C 0 0 0 0 0 0 -1.6616 -1.8451 0.4566 O 0 0 0 0 0 0 -1.5099 -0.7866 -0.3663 C 0 0 0 0 0 0 -2.3871 -0.3999 -1.1396 O 0 0 0 0 0 0 -0.1869 -0.1156 -0.2186 C 0 0 0 0 0 0 0.8139 -0.6168 0.6397 C 0 0 0 0 0 0 2.0500 0.0433 0.7500 C 0 0 0 0 0 0 2.3259 1.2168 0.0099 C 0 0 0 0 0 0 1.3211 1.7375 -0.8662 C 0 0 0 0 0 0 0.0831 1.0547 -0.9595 C 0 0 0 0 0 0 1.5002 2.9681 -1.6811 N 0 3 0 0 0 0 0.4923 3.5325 -2.0982 O 0 0 0 0 0 0 2.6341 3.3769 -1.9200 O 0 5 0 0 0 0 3.5326 1.8097 0.1649 N 0 0 0 0 0 0 4.6389 1.3991 1.0172 C 0 0 0 0 0 0 -3.2970 -5.9199 -3.1213 C 0 0 0 0 0 0 -7.2940 -7.6284 -7.1505 H 0 0 0 0 0 0 -7.5142 -6.1155 -6.2768 H 0 0 0 0 0 0 -5.9177 -6.5601 -6.8814 H 0 0 0 0 0 0 -5.8681 -8.5188 -5.3066 H 0 0 0 0 0 0 -7.4443 -8.0925 -4.6851 H 0 0 0 0 0 0 -8.2563 -4.7775 -0.8694 H 0 0 0 0 0 0 -7.7565 -3.1279 -0.5044 H 0 0 0 0 0 0 -8.2331 -3.5613 -2.1436 H 0 0 0 0 0 0 -3.0112 -2.7996 2.5387 H 0 0 0 0 0 0 -3.8333 -4.0957 1.6743 H 0 0 0 0 0 0 -2.0776 -4.1052 1.8117 H 0 0 0 0 0 0 0.6511 -1.5141 1.2196 H 0 0 0 0 0 0 2.7876 -0.3752 1.4180 H 0 0 0 0 0 0 -0.6796 1.4402 -1.6221 H 0 0 0 0 0 0 3.7236 2.5909 -0.4596 H 0 0 0 0 0 0 4.3388 1.3870 2.0659 H 0 0 0 0 0 0 4.9929 0.4044 0.7428 H 0 0 0 0 0 0 5.4731 2.0941 0.9135 H 0 0 0 0 0 0 -2.2808 -5.7993 -2.7522 H 0 0 0 0 0 0 -3.5368 -6.9807 -3.0532 H 0 0 0 0 0 0 -3.3095 -5.6313 -4.1724 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 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 13 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 12 40 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 15 18 1 0 0 0 17 41 1 0 0 0 17 42 1 0 0 0 17 43 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 44 1 0 0 0 23 24 1 0 0 0 23 45 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 30 47 1 0 0 0 31 48 1 0 0 0 31 49 1 0 0 0 31 50 1 0 0 0 32 51 1 0 0 0 32 52 1 0 0 0 32 53 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC04500784 > 15_R_18_13_17_16 > 56.7697 > 9.58635e-05 > 1 > 15_R_18_13_17_16 > 15_R_18_13_17_16 > ZINC04500784-1393 $$$$ ZINC04500800 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 4.0860 3.6189 1.9324 C 0 0 0 0 0 0 5.1938 3.1735 0.9923 C 0 0 0 0 0 0 6.0855 4.1399 0.4861 C 0 0 0 0 0 0 7.1228 3.7597 -0.3807 C 0 0 0 0 0 0 7.2643 2.4131 -0.7567 C 0 0 0 0 0 0 6.3789 1.4247 -0.2715 C 0 0 0 0 0 0 5.3478 1.8100 0.6337 C 0 0 0 0 0 0 4.4109 0.8817 1.1521 N 0 0 0 0 0 0 4.6610 -0.0530 2.0835 C 0 0 0 0 0 0 5.7874 -0.3298 2.4886 O 0 0 0 0 0 0 3.4534 -0.8229 2.6154 C 0 0 0 0 0 0 2.3229 0.0421 2.6582 O 0 0 0 0 0 0 1.1316 -0.4472 3.0357 C 0 0 0 0 0 0 0.9402 -1.6299 3.3152 O 0 0 0 0 0 0 0.0610 0.5900 3.0647 C 0 0 0 0 0 0 0.3351 1.9558 2.8425 C 0 0 0 0 0 0 -0.7025 2.9033 2.8786 C 0 0 0 0 0 0 -2.0391 2.5206 3.1387 C 0 0 0 0 0 0 -2.3342 1.1390 3.3684 C 0 0 0 0 0 0 -1.2709 0.2032 3.3260 C 0 0 0 0 0 0 -3.7030 0.6259 3.6407 N 0 3 0 0 0 0 -3.9128 -0.5712 3.4648 O 0 0 0 0 0 0 -4.5716 1.3988 4.0380 O 0 5 0 0 0 0 -2.9933 3.4798 3.1537 N 0 0 0 0 0 0 -2.8449 4.9093 2.9226 C 0 0 0 0 0 0 6.5649 -0.0155 -0.7599 C 0 0 0 0 0 0 6.4298 -0.1187 -2.2881 C 0 0 0 0 0 0 7.8978 -0.6048 -0.2727 C 0 0 0 0 0 0 4.1128 3.0424 2.8578 H 0 0 0 0 0 0 4.1876 4.6717 2.1965 H 0 0 0 0 0 0 3.1131 3.4832 1.4608 H 0 0 0 0 0 0 5.9831 5.1791 0.7628 H 0 0 0 0 0 0 7.8086 4.5020 -0.7629 H 0 0 0 0 0 0 8.0621 2.1407 -1.4314 H 0 0 0 0 0 0 3.4367 1.0734 0.9818 H 0 0 0 0 0 0 3.6776 -1.2060 3.6128 H 0 0 0 0 0 0 3.2690 -1.6773 1.9616 H 0 0 0 0 0 0 1.3407 2.2975 2.6492 H 0 0 0 0 0 0 -0.4491 3.9381 2.7037 H 0 0 0 0 0 0 -1.4857 -0.8423 3.5005 H 0 0 0 0 0 0 -3.9225 3.1741 3.4375 H 0 0 0 0 0 0 -2.1793 5.3564 3.6623 H 0 0 0 0 0 0 -2.4434 5.1035 1.9270 H 0 0 0 0 0 0 -3.8132 5.4058 2.9976 H 0 0 0 0 0 0 5.7780 -0.6455 -0.3525 H 0 0 0 0 0 0 6.4991 -1.1556 -2.6174 H 0 0 0 0 0 0 5.4656 0.2675 -2.6199 H 0 0 0 0 0 0 7.2078 0.4414 -2.8066 H 0 0 0 0 0 0 7.9600 -0.5713 0.8158 H 0 0 0 0 0 0 8.0014 -1.6473 -0.5737 H 0 0 0 0 0 0 8.7536 -0.0584 -0.6687 H 0 0 0 0 0 0 1 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 26 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 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 24 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 24 25 1 0 0 0 24 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 1 0 0 0 26 28 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 28 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC04500800 > 27.5373 > 0.000115543 > 1 > ZINC04500800-1394 $$$$ ZINC04502772 3D Structure written by MMmdl. 48 49 0 0 1 0 999 V2000 -8.8153 7.0856 -0.2065 C 0 0 0 0 0 0 -7.6706 7.8311 0.1776 O 0 0 0 0 0 0 -6.4233 7.2768 -0.0238 C 0 0 0 0 0 0 -6.2190 5.9838 -0.5665 C 0 0 0 0 0 0 -4.9180 5.4773 -0.7423 C 0 0 0 0 0 0 -3.7972 6.2506 -0.3696 C 0 0 0 0 0 0 -3.9989 7.5452 0.1517 C 0 0 0 0 0 0 -5.3047 8.0647 0.3333 C 0 0 0 0 0 0 -5.5608 9.3186 0.8486 O 0 0 0 0 0 0 -4.4605 10.1632 1.1511 C 0 0 0 0 0 0 -2.3991 5.7371 -0.5590 C 0 0 0 0 0 0 -1.4788 6.5019 -0.8446 O 0 0 0 0 0 0 -2.2381 4.4263 -0.3217 N 0 0 0 0 0 0 -1.0580 3.7705 -0.4382 N 0 0 0 0 0 0 -1.0431 2.5197 -0.1441 C 0 0 0 0 0 0 0.1816 1.7086 -0.2378 C 0 0 0 0 0 0 1.4037 2.2644 -0.6772 C 0 0 0 0 0 0 2.5570 1.4637 -0.7592 C 0 0 0 0 0 0 2.5013 0.0983 -0.4165 C 0 0 0 0 0 0 1.2919 -0.4716 0.0477 C 0 0 0 0 0 0 0.1349 0.3447 0.1252 C 0 0 0 0 0 0 1.3155 -1.8037 0.4081 O 0 0 0 0 0 0 0.0929 -2.4344 0.7570 C 0 0 0 0 0 0 3.6468 -0.6534 -0.4860 O 0 0 0 0 0 0 3.8125 -1.5026 -1.5161 C 0 0 0 0 0 0 3.0509 -1.6697 -2.4717 O 0 0 0 0 0 0 4.9768 -2.1302 -1.3193 O 0 0 0 0 0 0 5.4016 -3.0939 -2.2652 C 0 0 0 0 0 0 -8.8899 6.1526 0.3535 H 0 0 0 0 0 0 -9.7108 7.6693 0.0064 H 0 0 0 0 0 0 -8.8101 6.8691 -1.2755 H 0 0 0 0 0 0 -7.0486 5.3614 -0.8631 H 0 0 0 0 0 0 -4.7927 4.4978 -1.1802 H 0 0 0 0 0 0 -3.1250 8.1246 0.4100 H 0 0 0 0 0 0 -4.8329 11.1211 1.5138 H 0 0 0 0 0 0 -3.8336 9.7359 1.9347 H 0 0 0 0 0 0 -3.8528 10.3599 0.2667 H 0 0 0 0 0 0 -3.0324 3.8824 -0.0264 H 0 0 0 0 0 0 -1.9564 2.0238 0.1889 H 0 0 0 0 0 0 1.4660 3.3080 -0.9540 H 0 0 0 0 0 0 3.4883 1.8962 -1.0942 H 0 0 0 0 0 0 -0.8025 -0.0625 0.4702 H 0 0 0 0 0 0 -0.3350 -2.0009 1.6617 H 0 0 0 0 0 0 -0.6335 -2.3740 -0.0546 H 0 0 0 0 0 0 0.2783 -3.4902 0.9543 H 0 0 0 0 0 0 4.6803 -3.9089 -2.3391 H 0 0 0 0 0 0 5.5202 -2.6438 -3.2517 H 0 0 0 0 0 0 6.3611 -3.5133 -1.9634 H 0 0 0 0 0 0 1 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 13 1 0 0 0 13 14 1 0 0 0 13 38 1 0 0 0 14 15 2 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 24 1 0 0 0 20 21 1 0 0 0 20 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 23 45 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 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04502772 > 20.158 > 0.000103625 > 1 > ZINC04502772-1395 $$$$ ZINC04507981 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.9616 5.6274 -0.3322 C 0 0 0 0 0 0 -3.8574 4.2761 -0.8729 N 0 0 0 0 0 0 -4.7258 4.0244 -2.0191 C 0 0 0 0 0 0 -2.9623 3.3685 -0.4020 C 0 0 0 0 0 0 -1.6639 3.8307 -0.0827 C 0 0 0 0 0 0 -0.6593 2.9513 0.3612 C 0 0 0 0 0 0 -0.9279 1.5719 0.4987 C 0 0 0 0 0 0 -2.2253 1.1057 0.1977 C 0 0 0 0 0 0 -3.2471 1.9794 -0.2370 C 0 0 0 0 0 0 -4.5799 1.3979 -0.4722 N 0 3 0 0 0 0 -4.6520 0.4566 -1.2570 O 0 0 0 0 0 0 -5.5330 1.8410 0.1610 O 0 5 0 0 0 0 0.1070 0.6027 0.9585 C 0 0 0 0 0 0 -0.1241 -0.5855 1.1778 O 0 0 0 0 0 0 1.3206 1.1599 1.0926 O 0 0 0 0 0 0 2.4104 0.3654 1.5541 C 0 0 0 0 0 0 3.6966 1.1951 1.5571 C 0 0 0 0 0 0 4.6516 0.8173 2.2308 O 0 0 0 0 0 0 3.7035 2.2914 0.7770 N 0 0 0 0 0 0 4.7325 3.2505 0.5761 C 0 0 0 0 0 0 4.6649 4.0401 -0.5894 C 0 0 0 0 0 0 5.6373 5.0265 -0.8361 C 0 0 0 0 0 0 6.6946 5.2365 0.0692 C 0 0 0 0 0 0 6.7618 4.4595 1.2540 C 0 0 0 0 0 0 5.7770 3.4824 1.5023 C 0 0 0 0 0 0 7.7163 4.6582 2.2199 O 0 0 0 0 0 0 9.0562 4.4603 1.8036 C 0 0 0 0 0 0 9.5878 5.6807 1.0507 C 0 0 0 0 0 0 8.9409 5.8439 -0.3256 C 0 0 0 0 0 0 7.5839 6.2409 -0.2182 O 0 0 0 0 0 0 -3.3257 6.3162 -0.8897 H 0 0 0 0 0 0 -4.9884 5.9920 -0.3890 H 0 0 0 0 0 0 -3.6636 5.6558 0.7170 H 0 0 0 0 0 0 -4.3585 3.1959 -2.6267 H 0 0 0 0 0 0 -5.7389 3.7871 -1.6907 H 0 0 0 0 0 0 -4.7803 4.9016 -2.6654 H 0 0 0 0 0 0 -1.4163 4.8756 -0.1988 H 0 0 0 0 0 0 0.3157 3.3555 0.5910 H 0 0 0 0 0 0 -2.4594 0.0558 0.3103 H 0 0 0 0 0 0 2.2151 0.0033 2.5652 H 0 0 0 0 0 0 2.5588 -0.5037 0.9105 H 0 0 0 0 0 0 2.8596 2.4164 0.2399 H 0 0 0 0 0 0 3.8694 3.8997 -1.3064 H 0 0 0 0 0 0 5.5748 5.6325 -1.7277 H 0 0 0 0 0 0 5.8405 2.9261 2.4253 H 0 0 0 0 0 0 9.1487 3.5526 1.2041 H 0 0 0 0 0 0 9.6564 4.3000 2.6995 H 0 0 0 0 0 0 10.6638 5.5660 0.9184 H 0 0 0 0 0 0 9.4437 6.5833 1.6453 H 0 0 0 0 0 0 9.0338 4.9309 -0.9168 H 0 0 0 0 0 0 9.4657 6.6230 -0.8788 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 3 34 1 0 0 0 3 35 1 0 0 0 3 36 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 13 1 0 0 0 8 9 1 0 0 0 8 39 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 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 2 0 0 0 17 19 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 30 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 45 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 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 M CHG 2 10 1 12 -1 M END > ZINC04507981 > 38.9526 > 0.000178066 > 1 > ZINC04507981-1396 $$$$ ZINC04508701 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 3.4010 3.9036 -1.6679 C 0 0 0 0 0 0 4.0940 2.5372 -1.5629 C 0 0 0 0 0 0 4.2825 1.8930 -2.9467 C 0 0 0 0 0 0 5.4138 2.6476 -0.7885 C 0 0 0 0 0 0 6.5107 3.2854 -1.4127 C 0 0 0 0 0 0 7.7466 3.4111 -0.7543 C 0 0 0 0 0 0 7.8989 2.9063 0.5472 C 0 0 0 0 0 0 6.8155 2.2811 1.1893 C 0 0 0 0 0 0 5.5679 2.1402 0.5332 C 0 0 0 0 0 0 4.4442 1.5533 1.1768 N 0 0 0 0 0 0 4.3656 0.7216 2.2309 C 0 0 0 0 0 0 5.3292 0.3049 2.8684 O 0 0 0 0 0 0 2.9560 0.2664 2.6220 C 0 0 0 0 0 0 1.9879 0.9436 1.8219 O 0 0 0 0 0 0 0.6924 0.6122 1.9176 C 0 0 0 0 0 0 0.2667 -0.2685 2.6631 O 0 0 0 0 0 0 -0.1737 1.4159 1.0086 C 0 0 0 0 0 0 0.3287 2.4996 0.2552 C 0 0 0 0 0 0 -0.5192 3.2251 -0.6014 C 0 0 0 0 0 0 -1.8890 2.8982 -0.7344 C 0 0 0 0 0 0 -2.4090 1.8233 0.0483 C 0 0 0 0 0 0 -1.5430 1.0951 0.8947 C 0 0 0 0 0 0 -3.8313 1.4402 0.0442 N 0 3 0 0 0 0 -4.0974 0.2689 -0.2090 O 0 0 0 0 0 0 -4.6672 2.2870 0.3439 O 0 5 0 0 0 0 -2.6250 3.6161 -1.6227 N 0 0 0 0 0 0 -2.4711 5.0581 -1.7846 C 0 0 0 0 0 0 -3.5643 3.0081 -2.5606 C 0 0 0 0 0 0 4.0100 4.6186 -2.2219 H 0 0 0 0 0 0 2.4410 3.8217 -2.1784 H 0 0 0 0 0 0 3.2156 4.3263 -0.6799 H 0 0 0 0 0 0 3.4091 1.8753 -1.0365 H 0 0 0 0 0 0 4.7566 0.9146 -2.8590 H 0 0 0 0 0 0 3.3232 1.7473 -3.4440 H 0 0 0 0 0 0 4.8991 2.5019 -3.6075 H 0 0 0 0 0 0 6.4117 3.6892 -2.4090 H 0 0 0 0 0 0 8.5762 3.8981 -1.2464 H 0 0 0 0 0 0 8.8446 3.0047 1.0601 H 0 0 0 0 0 0 6.9656 1.9267 2.1979 H 0 0 0 0 0 0 3.5491 1.7395 0.7546 H 0 0 0 0 0 0 2.7907 0.4786 3.6797 H 0 0 0 0 0 0 2.8897 -0.8143 2.4827 H 0 0 0 0 0 0 1.3664 2.7903 0.3193 H 0 0 0 0 0 0 -0.0952 4.0321 -1.1806 H 0 0 0 0 0 0 -1.9542 0.2792 1.4735 H 0 0 0 0 0 0 -1.7438 5.2832 -2.5656 H 0 0 0 0 0 0 -3.4192 5.5229 -2.0595 H 0 0 0 0 0 0 -2.1365 5.5250 -0.8570 H 0 0 0 0 0 0 -3.3710 1.9419 -2.6878 H 0 0 0 0 0 0 -4.5911 3.1321 -2.2131 H 0 0 0 0 0 0 -3.4857 3.4718 -3.5449 H 0 0 0 0 0 0 1 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 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 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 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 43 1 0 0 0 19 20 1 0 0 0 19 44 1 0 0 0 20 21 2 0 0 0 20 26 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 45 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 46 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 28 51 1 0 0 0 M CHG 2 23 1 25 -1 M END > ZINC04508701 > 29.1436 > 0.000180086 > 1 > ZINC04508701-1397 $$$$ ZINC04509085 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 -0.7171 2.1770 4.7914 C 0 0 0 0 0 0 -1.0493 2.0915 3.3359 C 0 0 0 0 0 0 -2.2683 2.0258 2.7292 C 0 0 0 0 0 0 -2.0721 1.9607 1.3212 C 0 0 0 0 0 0 -0.7147 1.9984 1.0967 C 0 0 0 0 0 0 -0.0807 2.0681 2.3395 N 0 0 0 0 0 0 1.3623 2.1035 2.5669 C 0 0 0 0 0 0 1.9464 3.5235 2.4463 C 0 0 2 0 0 0 1.6308 3.9843 1.5083 H 0 0 0 0 0 0 3.4684 3.5835 2.5601 C 0 0 0 0 0 0 3.7387 5.0009 3.0475 C 0 0 0 0 0 0 2.3669 5.5134 3.4942 C 0 0 0 0 0 0 1.5427 4.3581 3.5211 O 0 0 0 0 0 0 0.0552 1.9701 -0.1954 C 0 0 0 0 0 0 -3.0966 1.8640 0.2462 C 0 0 0 0 0 0 -2.8164 1.7524 -0.9501 O 0 0 0 0 0 0 -4.5542 1.9051 0.7095 C 0 0 0 0 0 0 -5.4296 1.8233 -0.4057 O 0 0 0 0 0 0 -6.7474 1.8322 -0.2016 C 0 0 0 0 0 0 -7.2608 1.9071 0.9152 O 0 0 0 0 0 0 -7.5322 1.7410 -1.4664 C 0 0 0 0 0 0 -6.9079 1.6465 -2.7280 C 0 0 0 0 0 0 -7.6819 1.5617 -3.8981 C 0 0 0 0 0 0 -9.0955 1.5667 -3.8473 C 0 0 0 0 0 0 -9.7446 1.6632 -2.5751 C 0 0 0 0 0 0 -8.9423 1.7490 -1.4101 C 0 0 0 0 0 0 -11.2219 1.6877 -2.4063 N 0 3 0 0 0 0 -11.6724 2.1136 -1.3461 O 0 0 0 0 0 0 -11.9430 1.2767 -3.3124 O 0 5 0 0 0 0 -9.7834 1.4871 -5.0101 N 0 0 0 0 0 0 -9.2605 1.4056 -6.3662 C 0 0 0 0 0 0 -0.0970 3.0476 5.0036 H 0 0 0 0 0 0 -1.6226 2.2663 5.3914 H 0 0 0 0 0 0 -0.1855 1.2861 5.1252 H 0 0 0 0 0 0 -3.2116 2.0229 3.2562 H 0 0 0 0 0 0 1.5862 1.6893 3.5492 H 0 0 0 0 0 0 1.8425 1.4308 1.8571 H 0 0 0 0 0 0 3.8171 2.8695 3.3074 H 0 0 0 0 0 0 3.9670 3.3548 1.6178 H 0 0 0 0 0 0 4.1457 5.6314 2.2562 H 0 0 0 0 0 0 4.4510 4.9971 3.8733 H 0 0 0 0 0 0 1.9658 6.2243 2.7699 H 0 0 0 0 0 0 2.3958 6.0009 4.4691 H 0 0 0 0 0 0 0.0276 0.9730 -0.6351 H 0 0 0 0 0 0 1.0979 2.2588 -0.0837 H 0 0 0 0 0 0 -0.3788 2.6614 -0.9178 H 0 0 0 0 0 0 -4.7354 1.0724 1.3903 H 0 0 0 0 0 0 -4.7294 2.8323 1.2564 H 0 0 0 0 0 0 -5.8301 1.6379 -2.8168 H 0 0 0 0 0 0 -7.1620 1.4918 -4.8418 H 0 0 0 0 0 0 -9.4245 1.8208 -0.4450 H 0 0 0 0 0 0 -10.7942 1.4036 -4.9207 H 0 0 0 0 0 0 -8.6508 2.2791 -6.6013 H 0 0 0 0 0 0 -8.6522 0.5093 -6.4954 H 0 0 0 0 0 0 -10.0799 1.3633 -7.0848 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 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 8 1 0 0 0 7 36 1 0 0 0 7 37 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 42 1 0 0 0 12 43 1 0 0 0 14 44 1 0 0 0 14 45 1 0 0 0 14 46 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 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 49 1 0 0 0 23 24 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 30 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 51 1 0 0 0 27 28 2 0 0 0 27 29 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 31 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M CHG 2 27 1 29 -1 M END > ZINC04509085 > 8_S_13_7_10_9 > 61.3598 > 0.000124188 > 1 > 8_S_13_7_10_9 > 8_S_13_7_10_9 > ZINC04509085-1398 $$$$ ZINC04512184 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -14.4652 1.9589 2.5231 C 0 0 0 0 0 0 -14.2767 2.9433 1.3545 C 0 0 2 0 0 0 -13.6314 3.7540 1.6958 H 0 0 0 0 0 0 -15.6595 3.5439 1.0147 C 0 0 0 0 0 0 -15.6188 4.4796 -0.1896 C 0 0 0 0 0 0 -15.0923 3.6896 -1.3815 C 0 0 0 0 0 0 -13.6918 3.1379 -1.0893 C 0 0 0 0 0 0 -13.6318 2.3242 0.1506 N 0 0 1 0 0 0 -12.2024 1.3230 0.3001 S 0 0 0 0 0 0 -11.8075 0.9039 -1.0529 O 0 0 0 0 0 0 -12.4216 0.3106 1.3425 O 0 0 0 0 0 0 -10.9603 2.4741 0.8889 C 0 0 0 0 0 0 -10.6547 2.5391 2.2621 C 0 0 0 0 0 0 -9.6506 3.4180 2.7152 C 0 0 0 0 0 0 -8.9486 4.2264 1.7937 C 0 0 0 0 0 0 -9.2648 4.1614 0.4185 C 0 0 0 0 0 0 -10.2694 3.2827 -0.0339 C 0 0 0 0 0 0 -7.8384 5.1377 2.2760 C 0 0 0 0 0 0 -6.4892 4.4025 2.2838 C 0 0 0 0 0 0 -5.3941 5.2453 2.7441 N 0 0 0 0 0 0 -4.1027 4.8774 2.8594 C 0 0 0 0 0 0 -3.6324 3.5827 2.5360 C 0 0 0 0 0 0 -2.2604 3.2749 2.6848 C 0 0 0 0 0 0 -1.3659 4.2606 3.1554 C 0 0 0 0 0 0 -1.8887 5.5361 3.4634 C 0 0 0 0 0 0 0.0695 3.9668 3.3200 N 0 3 0 0 0 0 0.4554 2.8399 3.0341 O 0 0 0 0 0 0 0.7901 4.8672 3.7326 O 0 5 0 0 0 0 -13.5256 1.7141 3.0137 H 0 0 0 0 0 0 -15.1047 2.3827 3.2978 H 0 0 0 0 0 0 -14.9298 1.0296 2.1901 H 0 0 0 0 0 0 -16.0520 4.0864 1.8760 H 0 0 0 0 0 0 -16.3691 2.7380 0.8178 H 0 0 0 0 0 0 -14.9791 5.3388 0.0146 H 0 0 0 0 0 0 -16.6163 4.8655 -0.4025 H 0 0 0 0 0 0 -15.0641 4.3239 -2.2683 H 0 0 0 0 0 0 -15.7703 2.8667 -1.6143 H 0 0 0 0 0 0 -12.9770 3.9570 -1.0110 H 0 0 0 0 0 0 -13.3822 2.5339 -1.9430 H 0 0 0 0 0 0 -11.1842 1.9022 2.9561 H 0 0 0 0 0 0 -9.4219 3.4539 3.7710 H 0 0 0 0 0 0 -8.7377 4.7719 -0.3011 H 0 0 0 0 0 0 -10.5096 3.2090 -1.0852 H 0 0 0 0 0 0 -8.0895 5.4981 3.2753 H 0 0 0 0 0 0 -7.7979 6.0159 1.6290 H 0 0 0 0 0 0 -6.2654 4.0440 1.2775 H 0 0 0 0 0 0 -6.5583 3.5240 2.9276 H 0 0 0 0 0 0 -5.6549 6.1884 2.9950 H 0 0 0 0 0 0 -4.2983 2.8109 2.1737 H 0 0 0 0 0 0 -1.8929 2.2874 2.4397 H 0 0 0 0 0 0 -1.2690 6.3475 3.8300 H 0 0 0 0 0 0 -3.2150 5.7949 3.3073 N 0 3 0 0 0 0 -3.5245 6.7398 3.5495 H 0 0 0 0 0 0 1 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 8 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 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 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 2 0 0 0 9 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 41 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 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 18 45 1 0 0 0 19 20 1 0 0 0 19 46 1 0 0 0 19 47 1 0 0 0 20 21 1 0 0 0 20 48 1 0 0 0 21 22 2 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 49 1 0 0 0 23 24 2 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 51 1 0 0 0 25 52 2 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 52 53 1 0 0 0 M CHG 3 26 1 28 -1 52 1 M END > ZINC04512184 > 2_R_8_4_1_3 > 41.2527 > 5.7676e-05 > 1 > 2_R_8_4_1_3 > 8_R_9_2_7 > 2_R_8_4_1_3 > 8_R_9_2_7 > ZINC04512184-1399 $$$$ ZINC04516309 3D Structure written by MMmdl. 52 53 0 0 1 0 999 V2000 0.1704 1.7170 -1.9069 C 0 0 0 0 0 0 -0.8678 1.2957 -0.8607 C 0 0 0 0 0 0 -0.9966 -0.1195 -0.8267 O 0 0 0 0 0 0 -0.2681 -0.8617 0.0353 C 0 0 0 0 0 0 0.5253 -0.3495 0.8290 O 0 0 0 0 0 0 -0.5530 -2.3034 -0.0474 C 0 0 0 0 0 0 -0.9413 -3.0104 -1.2470 C 0 0 0 0 0 0 -1.1600 -4.3520 -1.0211 C 0 0 0 0 0 0 -0.8555 -4.7860 0.6383 S 0 0 0 0 0 0 -0.4536 -3.1468 1.0433 C 0 0 0 0 0 0 -0.1033 -2.8819 2.3627 N 0 0 0 0 0 0 -1.5249 -5.4578 -1.9332 C 0 0 0 0 0 0 -1.1732 -5.4459 -3.1095 O 0 0 0 0 0 0 -2.2984 -6.4277 -1.4310 N 0 0 0 0 0 0 -2.7691 -7.5671 -2.2058 C 0 0 0 0 0 0 -1.0762 -2.3863 -2.6125 C 0 0 0 0 0 0 0.1771 -1.9164 -3.0782 O 0 0 0 0 0 0 0.2370 -1.2634 -4.2413 C 0 0 0 0 0 0 -0.7283 -0.9900 -4.9552 O 0 0 0 0 0 0 1.6714 -0.8709 -4.6027 C 0 0 0 0 0 0 1.8193 0.0681 -5.8221 C 0 0 1 0 0 0 1.2510 -0.3667 -6.6465 H 0 0 0 0 0 0 1.2642 1.4851 -5.5804 C 0 0 0 0 0 0 3.2760 0.1401 -6.2601 C 0 0 0 0 0 0 4.2670 0.6304 -5.3809 C 0 0 0 0 0 0 5.6131 0.6926 -5.7905 C 0 0 0 0 0 0 5.9772 0.2653 -7.0816 C 0 0 0 0 0 0 4.9940 -0.2239 -7.9627 C 0 0 0 0 0 0 3.6477 -0.2862 -7.5534 C 0 0 0 0 0 0 0.2701 2.8018 -1.9386 H 0 0 0 0 0 0 1.1520 1.2981 -1.6838 H 0 0 0 0 0 0 -0.1242 1.3821 -2.9006 H 0 0 0 0 0 0 -1.8380 1.7175 -1.1235 H 0 0 0 0 0 0 -0.6138 1.6993 0.1208 H 0 0 0 0 0 0 0.3075 -1.9904 2.6162 H 0 0 0 0 0 0 0.0561 -3.6111 3.0437 H 0 0 0 0 0 0 -2.5667 -6.3658 -0.4608 H 0 0 0 0 0 0 -3.3755 -8.2266 -1.5852 H 0 0 0 0 0 0 -3.3760 -7.2353 -3.0498 H 0 0 0 0 0 0 -1.9276 -8.1412 -2.5968 H 0 0 0 0 0 0 -1.4781 -3.0867 -3.3426 H 0 0 0 0 0 0 -1.7942 -1.5663 -2.5882 H 0 0 0 0 0 0 2.1454 -0.4302 -3.7262 H 0 0 0 0 0 0 2.2044 -1.7998 -4.8066 H 0 0 0 0 0 0 0.1971 1.4698 -5.3603 H 0 0 0 0 0 0 1.7685 1.9803 -4.7507 H 0 0 0 0 0 0 1.3982 2.1068 -6.4662 H 0 0 0 0 0 0 3.9992 0.9615 -4.3883 H 0 0 0 0 0 0 6.3666 1.0683 -5.1136 H 0 0 0 0 0 0 7.0097 0.3126 -7.3960 H 0 0 0 0 0 0 5.2721 -0.5521 -8.9537 H 0 0 0 0 0 0 2.9031 -0.6639 -8.2392 H 0 0 0 0 0 0 1 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 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 16 1 0 0 0 8 9 1 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 10 11 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 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 16 42 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 43 1 0 0 0 20 44 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 24 1 0 0 0 23 45 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 50 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 52 1 0 0 0 M END > ZINC04516309 > 21_R_24_20_23_22 > -5.35883 > 5.86601e-05 > 1 > 21_R_24_20_23_22 > 21_R_24_20_23_22 > ZINC04516309-1400 $$$$ ZINC04517147 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 4.2480 3.5536 -6.1127 C 0 0 0 0 0 0 3.3438 4.0012 -4.9574 C 0 0 0 0 0 0 3.9620 3.7349 -3.7059 O 0 0 0 0 0 0 3.7954 2.5377 -3.0928 C 0 0 0 0 0 0 3.1126 1.6367 -3.5867 O 0 0 0 0 0 0 4.5019 2.4211 -1.7676 C 0 0 0 0 0 0 5.5906 3.1756 -1.4397 C 0 0 0 0 0 0 6.2292 3.0594 -0.2319 O 0 0 0 0 0 0 5.6450 2.3883 0.8128 C 0 0 0 0 0 0 6.1898 2.5688 2.0991 C 0 0 0 0 0 0 5.6362 1.9058 3.2098 C 0 0 0 0 0 0 4.5314 1.0535 3.0353 C 0 0 0 0 0 0 3.9832 0.8689 1.7524 C 0 0 0 0 0 0 4.5335 1.5378 0.6294 C 0 0 0 0 0 0 3.9603 1.3601 -0.7815 C 0 0 1 0 0 0 2.4456 1.2685 -0.7470 C 0 0 0 0 0 0 2.0225 0.0446 -1.0612 C 0 0 0 0 0 0 0.5725 -0.4073 -1.1512 C 0 0 0 0 0 0 -0.3721 0.5795 -0.4088 C 0 0 0 0 0 0 0.0186 2.0581 -0.7106 C 0 0 0 0 0 0 1.5068 2.3711 -0.4917 C 0 0 0 0 0 0 1.8521 3.5056 -0.1703 O 0 0 0 0 0 0 -0.3130 0.3092 1.1114 C 0 0 0 0 0 0 -1.8176 0.3410 -0.8818 C 0 0 0 0 0 0 3.1104 -0.7787 -1.3504 N 0 0 0 0 0 0 4.2624 -0.0814 -1.2315 C 0 0 0 0 0 0 5.3957 -0.5112 -1.4517 O 0 0 0 0 0 0 3.0002 -2.1676 -1.7996 C 0 0 0 0 0 0 2.6791 -2.2777 -3.2334 C 0 0 0 0 0 0 2.4136 -2.3427 -4.4232 C 0 0 0 0 0 0 6.2371 4.1136 -2.2246 N 0 0 0 0 0 0 5.2171 4.0506 -6.0694 H 0 0 0 0 0 0 4.4203 2.4771 -6.0837 H 0 0 0 0 0 0 3.7926 3.7903 -7.0741 H 0 0 0 0 0 0 2.3643 3.5247 -5.0236 H 0 0 0 0 0 0 3.1696 5.0750 -5.0270 H 0 0 0 0 0 0 7.0401 3.2215 2.2294 H 0 0 0 0 0 0 6.0612 2.0502 4.1923 H 0 0 0 0 0 0 4.1060 0.5401 3.8855 H 0 0 0 0 0 0 3.1399 0.2037 1.6428 H 0 0 0 0 0 0 0.4502 -1.4212 -0.7696 H 0 0 0 0 0 0 0.3180 -0.4404 -2.2121 H 0 0 0 0 0 0 -0.2051 2.2940 -1.7510 H 0 0 0 0 0 0 -0.5749 2.7413 -0.1028 H 0 0 0 0 0 0 -0.9683 0.9871 1.6600 H 0 0 0 0 0 0 -0.6293 -0.7076 1.3476 H 0 0 0 0 0 0 0.6909 0.4345 1.5172 H 0 0 0 0 0 0 -1.9236 0.5229 -1.9521 H 0 0 0 0 0 0 -2.1357 -0.6851 -0.6928 H 0 0 0 0 0 0 -2.5190 1.0009 -0.3693 H 0 0 0 0 0 0 3.9417 -2.6938 -1.6332 H 0 0 0 0 0 0 2.2453 -2.7041 -1.2269 H 0 0 0 0 0 0 2.1917 -2.3873 -5.4659 H 0 0 0 0 0 0 6.9225 4.7234 -1.8035 H 0 0 0 0 0 0 5.7605 4.4847 -3.0365 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 5 2 0 0 0 4 6 1 0 0 0 6 15 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 31 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 26 1 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 25 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 23 1 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 43 1 0 0 0 20 44 1 0 0 0 21 22 2 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 23 47 1 0 0 0 24 48 1 0 0 0 24 49 1 0 0 0 24 50 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 26 27 2 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 3 0 0 0 30 53 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 M END > ZINC04517147 > 15_R_26_6_16_14 > 44.1265 > 8.76481e-05 > 1 > 15_R_26_6_16_14 > 15_R_26_6_16_14 > ZINC04517147-1401 $$$$ ZINC04522054 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -8.2595 8.9341 -4.5129 C 0 0 0 0 0 0 -6.7928 9.1845 -4.1417 C 0 0 0 0 0 0 -6.0655 7.9026 -3.7114 C 0 0 0 0 0 0 -4.5992 8.1577 -3.3411 C 0 0 0 0 0 0 -3.9966 6.9349 -2.9563 O 0 0 0 0 0 0 -2.7013 6.9223 -2.5909 C 0 0 0 0 0 0 -1.9931 7.9303 -2.5617 O 0 0 0 0 0 0 -2.2129 5.5617 -2.2207 C 0 0 0 0 0 0 -0.8646 5.3916 -1.8335 C 0 0 0 0 0 0 -0.3731 4.1199 -1.4801 C 0 0 0 0 0 0 -1.2232 2.9958 -1.4991 C 0 0 0 0 0 0 -2.5683 3.1566 -1.8931 C 0 0 0 0 0 0 -3.0597 4.4278 -2.2493 C 0 0 0 0 0 0 -0.7261 1.7992 -1.1421 N 0 0 0 0 0 0 -1.4162 0.6224 -0.0943 S 0 0 0 0 0 0 -2.7273 0.2854 -0.6630 O 0 0 0 0 0 0 -0.3794 -0.4024 0.0754 O 0 0 0 0 0 0 -1.6759 1.5566 1.4659 C 0 0 0 0 0 0 -0.5294 1.4583 2.4996 C 0 0 2 0 0 0 -0.2281 0.0480 3.0849 C 0 0 0 0 0 0 0.5361 0.3509 4.3956 C 0 0 0 0 0 0 0.6114 1.8956 4.3864 C 0 0 2 0 0 0 0.8262 2.3266 5.3650 H 0 0 0 0 0 0 -0.7578 2.3029 3.7866 C 0 0 0 0 0 0 -0.9134 3.8389 3.5791 C 0 0 0 0 0 0 -1.9834 1.8753 4.6412 C 0 0 0 0 0 0 1.6390 2.3061 3.2988 C 0 0 0 0 0 0 0.8339 2.0048 2.0431 C 0 0 0 0 0 0 1.1975 2.2382 0.8915 O 0 0 0 0 0 0 -8.3436 8.2316 -5.3429 H 0 0 0 0 0 0 -8.8174 8.5248 -3.6700 H 0 0 0 0 0 0 -8.7486 9.8611 -4.8140 H 0 0 0 0 0 0 -6.7461 9.9197 -3.3369 H 0 0 0 0 0 0 -6.2771 9.6291 -4.9942 H 0 0 0 0 0 0 -6.1105 7.1683 -4.5168 H 0 0 0 0 0 0 -6.5801 7.4584 -2.8584 H 0 0 0 0 0 0 -4.5350 8.8746 -2.5210 H 0 0 0 0 0 0 -4.0625 8.5816 -4.1913 H 0 0 0 0 0 0 -0.1965 6.2413 -1.8080 H 0 0 0 0 0 0 0.6618 4.0188 -1.1843 H 0 0 0 0 0 0 -3.2355 2.3084 -1.9387 H 0 0 0 0 0 0 -4.0941 4.5157 -2.5487 H 0 0 0 0 0 0 0.2744 1.8108 -0.9875 H 0 0 0 0 0 0 -1.8880 2.5873 1.1945 H 0 0 0 0 0 0 -2.5862 1.1491 1.8977 H 0 0 0 0 0 0 -1.1379 -0.5221 3.2729 H 0 0 0 0 0 0 0.3889 -0.5601 2.4216 H 0 0 0 0 0 0 -0.0033 -0.0221 5.2669 H 0 0 0 0 0 0 1.5247 -0.1108 4.4122 H 0 0 0 0 0 0 -1.8674 4.0769 3.1077 H 0 0 0 0 0 0 -0.8965 4.3585 4.5378 H 0 0 0 0 0 0 -0.1438 4.3034 2.9636 H 0 0 0 0 0 0 -2.0533 0.8089 4.8448 H 0 0 0 0 0 0 -1.9698 2.3757 5.6100 H 0 0 0 0 0 0 -2.9173 2.1538 4.1523 H 0 0 0 0 0 0 1.8889 3.3657 3.3411 H 0 0 0 0 0 0 2.5580 1.7218 3.3363 H 0 0 0 0 0 0 1 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 5 1 0 0 0 4 37 1 0 0 0 4 38 1 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 39 1 0 0 0 10 11 1 0 0 0 10 40 1 0 0 0 11 12 2 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 12 41 1 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 17 2 0 0 0 15 18 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 18 45 1 0 0 0 19 24 1 0 0 0 19 28 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 46 1 0 0 0 20 47 1 0 0 0 21 22 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 27 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 50 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 26 53 1 0 0 0 26 54 1 0 0 0 26 55 1 0 0 0 27 28 1 0 0 0 27 56 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 M END > ZINC04522054 > 19_R_18_28_24_20 > 22_S_24_27_21_23 > -17.7994 > 7.22011e-05 > 1 > 19_R_18_28_24_20 > 22_S_24_27_21_23 > 19_R_18_28_24_20 > 22_S_24_27_21_23 > ZINC04522054-1402 $$$$ ZINC04522068 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -1.8723 6.0141 -8.2136 C 0 0 0 0 0 0 -1.4878 4.6586 -7.6097 C 0 0 0 0 0 0 -1.7623 3.4895 -8.5703 C 0 0 0 0 0 0 -1.4686 2.1022 -7.9643 C 0 0 1 0 0 0 -2.0276 2.0125 -7.0311 H 0 0 0 0 0 0 -1.9693 0.9747 -8.8930 C 0 0 0 0 0 0 -1.7669 -0.4342 -8.2992 C 0 0 0 0 0 0 -0.4082 -0.6171 -7.6660 C 0 0 0 0 0 0 0.3675 0.4742 -7.3654 C 0 0 0 0 0 0 1.8389 0.0313 -6.5579 S 0 0 0 0 0 0 1.4037 -1.6576 -6.5966 C 0 0 0 0 0 0 0.2014 -1.8550 -7.2477 C 0 0 0 0 0 0 -0.3970 -3.2166 -7.4122 C 0 0 0 0 0 0 -0.3622 -4.0761 -6.5382 O 0 0 0 0 0 0 -0.9023 -3.4882 -8.6092 N 0 0 0 0 0 0 2.2432 -2.6123 -6.0215 N 0 0 0 0 0 0 3.1802 -2.3837 -4.5961 S 0 0 0 0 0 0 4.2256 -1.4082 -4.9394 O 0 0 0 0 0 0 3.5148 -3.7424 -4.1480 O 0 0 0 0 0 0 2.0104 -1.6594 -3.4488 C 0 0 0 0 0 0 0.9074 -2.4189 -3.0192 C 0 0 0 0 0 0 -0.0319 -1.8443 -2.1404 C 0 0 0 0 0 0 0.1215 -0.5173 -1.6867 C 0 0 0 0 0 0 1.2397 0.2370 -2.1275 C 0 0 0 0 0 0 2.1811 -0.3342 -3.0074 C 0 0 0 0 0 0 -0.8467 -0.0386 -0.8325 O 0 0 0 0 0 0 -0.7127 1.2874 -0.3420 C 0 0 0 0 0 0 0.0278 1.9024 -7.6385 C 0 0 0 0 0 0 -1.6660 6.8243 -7.5134 H 0 0 0 0 0 0 -1.3097 6.2145 -9.1260 H 0 0 0 0 0 0 -2.9341 6.0519 -8.4590 H 0 0 0 0 0 0 -2.0415 4.5100 -6.6816 H 0 0 0 0 0 0 -0.4319 4.6824 -7.3387 H 0 0 0 0 0 0 -1.1845 3.6226 -9.4862 H 0 0 0 0 0 0 -2.8110 3.5293 -8.8687 H 0 0 0 0 0 0 -1.4235 1.0386 -9.8356 H 0 0 0 0 0 0 -3.0218 1.1164 -9.1414 H 0 0 0 0 0 0 -1.9468 -1.1612 -9.0884 H 0 0 0 0 0 0 -2.5349 -0.6119 -7.5451 H 0 0 0 0 0 0 -0.8404 -2.8034 -9.3438 H 0 0 0 0 0 0 -1.2716 -4.4118 -8.7674 H 0 0 0 0 0 0 1.9227 -3.5676 -6.0948 H 0 0 0 0 0 0 0.7872 -3.4327 -3.3734 H 0 0 0 0 0 0 -0.8812 -2.4254 -1.8114 H 0 0 0 0 0 0 1.3978 1.2557 -1.8087 H 0 0 0 0 0 0 3.0306 0.2370 -3.3527 H 0 0 0 0 0 0 0.2076 1.4097 0.2309 H 0 0 0 0 0 0 -0.7344 2.0166 -1.1530 H 0 0 0 0 0 0 -1.5465 1.5105 0.3235 H 0 0 0 0 0 0 0.6369 2.2477 -8.4748 H 0 0 0 0 0 0 0.3106 2.5145 -6.7815 H 0 0 0 0 0 0 1 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 28 1 0 0 0 4 6 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 38 1 0 0 0 7 39 1 0 0 0 8 12 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 15 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 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 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04522068 > 4_S_28_6_3_5 > -11.0911 > 7.28468e-05 > 1 > 4_S_28_6_3_5 > 4_S_28_6_3_5 > ZINC04522068-1403 $$$$ ZINC04568575 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -6.1604 3.7272 -1.5169 C 0 0 0 0 0 0 -4.7847 3.4820 -0.8946 C 0 0 0 0 0 0 -3.9507 2.8836 -1.8761 O 0 0 0 0 0 0 -2.6495 2.5869 -1.5344 C 0 0 0 0 0 0 -1.8429 2.0155 -2.5367 C 0 0 0 0 0 0 -0.5004 1.6798 -2.2797 C 0 0 0 0 0 0 0.0662 1.9168 -1.0105 C 0 0 0 0 0 0 -0.7428 2.4797 0.0047 C 0 0 0 0 0 0 -2.0857 2.8146 -0.2556 C 0 0 0 0 0 0 1.4235 1.5385 -0.8240 N 0 0 0 0 0 0 2.2952 1.9283 0.1237 C 0 0 0 0 0 0 2.0362 2.7009 1.0423 O 0 0 0 0 0 0 3.7067 1.3605 0.0122 C 0 0 0 0 0 0 4.7726 2.4692 -0.1123 C 0 0 1 0 0 0 4.6984 3.1846 0.7081 H 0 0 0 0 0 0 6.1698 1.8945 -0.1458 C 0 0 0 0 0 0 6.9220 2.0211 -1.1472 N 0 0 0 0 0 0 6.2890 2.7924 -2.1800 C 0 0 0 0 0 0 6.7979 3.0237 -3.3243 N 0 0 0 0 0 0 5.9894 3.7806 -4.2343 N 0 0 0 0 0 0 5.6979 3.2219 -5.3439 C 0 0 0 0 0 0 6.1348 1.8169 -5.7794 C 0 0 0 0 0 0 5.3422 0.6633 -5.1183 C 0 0 0 0 0 0 3.8575 0.5140 -5.5169 C 0 0 0 0 0 0 2.9451 1.6637 -5.0425 C 0 0 0 0 0 0 2.5749 2.6966 -6.1264 C 0 0 0 0 0 0 3.7179 3.1960 -7.0355 C 0 0 0 0 0 0 4.8504 3.9917 -6.3488 C 0 0 0 0 0 0 4.6489 3.3456 -1.6777 S 0 0 0 0 0 0 6.5807 1.2086 0.9630 O 0 0 0 0 0 0 -6.0851 4.3896 -2.3794 H 0 0 0 0 0 0 -6.6093 2.7916 -1.8509 H 0 0 0 0 0 0 -6.8381 4.1874 -0.7979 H 0 0 0 0 0 0 -4.8856 2.8255 -0.0290 H 0 0 0 0 0 0 -4.3597 4.4294 -0.5593 H 0 0 0 0 0 0 -2.2633 1.8349 -3.5150 H 0 0 0 0 0 0 0.0877 1.2450 -3.0738 H 0 0 0 0 0 0 -0.3588 2.6601 0.9974 H 0 0 0 0 0 0 -2.6619 3.2446 0.5489 H 0 0 0 0 0 0 1.8048 0.9458 -1.5430 H 0 0 0 0 0 0 3.8870 0.7744 0.9144 H 0 0 0 0 0 0 3.7810 0.6664 -0.8259 H 0 0 0 0 0 0 6.0938 1.7315 -6.8639 H 0 0 0 0 0 0 7.1926 1.7006 -5.5407 H 0 0 0 0 0 0 5.4193 0.7318 -4.0337 H 0 0 0 0 0 0 5.8486 -0.2675 -5.3758 H 0 0 0 0 0 0 3.4964 -0.4070 -5.0570 H 0 0 0 0 0 0 3.7567 0.3472 -6.5897 H 0 0 0 0 0 0 3.3823 2.1628 -4.1778 H 0 0 0 0 0 0 2.0131 1.2366 -4.6712 H 0 0 0 0 0 0 2.0911 3.5508 -5.6502 H 0 0 0 0 0 0 1.8129 2.2534 -6.7691 H 0 0 0 0 0 0 3.2703 3.8576 -7.7781 H 0 0 0 0 0 0 4.1206 2.3731 -7.6237 H 0 0 0 0 0 0 4.4200 4.8634 -5.8535 H 0 0 0 0 0 0 5.5225 4.3868 -7.1106 H 0 0 0 0 0 0 7.4693 0.9640 0.7512 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 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 15 1 0 0 0 14 29 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 29 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 28 1 0 0 0 21 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 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 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 25 50 1 0 0 0 26 27 1 0 0 0 26 51 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 28 56 1 0 0 0 30 57 1 0 0 0 M END > ZINC04568575 > 14_S_29_16_13_15 > -6.93734 > 0.000150223 > 1 > 14_S_29_16_13_15 > 14_S_29_16_13_15 > ZINC04568575-1404 $$$$ ZINC04586985 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 6.1746 5.7233 -0.3707 C 0 0 0 0 0 0 4.7736 5.2083 -0.7051 C 0 0 0 0 0 0 4.4042 4.2495 0.2753 O 0 0 0 0 0 0 3.1629 3.6601 0.1773 C 0 0 0 0 0 0 2.8193 2.7296 1.1762 C 0 0 0 0 0 0 1.5720 2.0776 1.1585 C 0 0 0 0 0 0 0.6362 2.3508 0.1398 C 0 0 0 0 0 0 0.9805 3.2759 -0.8740 C 0 0 0 0 0 0 2.2292 3.9268 -0.8535 C 0 0 0 0 0 0 -0.5948 1.6406 0.1778 N 0 0 0 0 0 0 -1.7618 1.9296 -0.4253 C 0 0 0 0 0 0 -1.9565 2.9088 -1.1410 O 0 0 0 0 0 0 -2.9113 0.9572 -0.1755 C 0 0 0 0 0 0 -4.1747 1.6696 0.3518 C 0 0 1 0 0 0 -4.4444 2.5167 -0.2806 H 0 0 0 0 0 0 -5.3586 0.7340 0.4395 C 0 0 0 0 0 0 -5.9473 0.4983 1.5266 N 0 0 0 0 0 0 -5.3567 1.2335 2.6095 C 0 0 0 0 0 0 -5.7564 1.1788 3.8164 N 0 0 0 0 0 0 -5.0366 1.9824 4.7580 N 0 0 0 0 0 0 -5.7325 2.5162 5.6830 C 0 0 0 0 0 0 -7.2537 2.3543 5.8253 C 0 0 0 0 0 0 -7.9561 3.1981 6.9098 C 0 0 0 0 0 0 -7.8729 4.7195 6.6913 C 0 0 0 0 0 0 -6.5886 5.3516 7.2467 C 0 0 0 0 0 0 -5.3014 4.8778 6.5551 C 0 0 0 0 0 0 -5.0241 3.3727 6.7215 C 0 0 0 0 0 0 -3.9723 2.2418 2.0458 S 0 0 0 0 0 0 -5.7660 0.1434 -0.7243 O 0 0 0 0 0 0 6.5025 6.4650 -1.0989 H 0 0 0 0 0 0 6.1932 6.1888 0.6149 H 0 0 0 0 0 0 6.8992 4.9089 -0.3705 H 0 0 0 0 0 0 4.7766 4.7560 -1.6981 H 0 0 0 0 0 0 4.0681 6.0408 -0.7092 H 0 0 0 0 0 0 3.5246 2.5164 1.9659 H 0 0 0 0 0 0 1.3427 1.3716 1.9429 H 0 0 0 0 0 0 0.3050 3.4999 -1.6858 H 0 0 0 0 0 0 2.4450 4.6263 -1.6459 H 0 0 0 0 0 0 -0.6102 0.8421 0.7913 H 0 0 0 0 0 0 -3.1275 0.4771 -1.1307 H 0 0 0 0 0 0 -2.6106 0.1624 0.5081 H 0 0 0 0 0 0 -7.7161 2.5822 4.8642 H 0 0 0 0 0 0 -7.4590 1.3000 6.0139 H 0 0 0 0 0 0 -7.6029 2.9295 7.9060 H 0 0 0 0 0 0 -9.0099 2.9174 6.8982 H 0 0 0 0 0 0 -8.7190 5.1859 7.1980 H 0 0 0 0 0 0 -7.9928 4.9606 5.6339 H 0 0 0 0 0 0 -6.5204 5.1621 8.3189 H 0 0 0 0 0 0 -6.6602 6.4352 7.1429 H 0 0 0 0 0 0 -4.4673 5.4280 6.9921 H 0 0 0 0 0 0 -5.3102 5.1507 5.4983 H 0 0 0 0 0 0 -5.2732 3.0284 7.7248 H 0 0 0 0 0 0 -3.9503 3.2073 6.6200 H 0 0 0 0 0 0 -6.5116 -0.3731 -0.4568 H 0 0 0 0 0 0 1 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 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 15 1 0 0 0 14 28 1 0 0 0 14 16 1 0 0 0 16 17 2 0 0 0 16 29 1 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 28 1 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 21 27 1 0 0 0 21 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 23 44 1 0 0 0 23 45 1 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 27 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 29 54 1 0 0 0 M END > ZINC04586985 > 14_S_28_16_13_15 > -10.0354 > 6.74749e-05 > 1 > 14_S_28_16_13_15 > 14_S_28_16_13_15 > ZINC04586985-1405 $$$$ ZINC04587038 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 -1.4453 -1.1817 -0.8709 C 0 0 0 0 0 0 -0.0645 -0.5758 -0.6436 C 0 0 0 0 0 0 0.9170 -1.3139 -0.7002 O 0 0 0 0 0 0 0.0142 0.8868 -0.3652 C 0 0 0 0 0 0 -1.1462 1.6777 -0.1908 C 0 0 0 0 0 0 -1.0336 3.0522 0.0909 C 0 0 0 0 0 0 0.2350 3.6507 0.1967 C 0 0 0 0 0 0 1.4030 2.8832 0.0103 C 0 0 0 0 0 0 1.2842 1.4984 -0.2570 C 0 0 0 0 0 0 2.6522 3.5441 0.1542 N 0 0 0 0 0 0 3.8401 3.2152 -0.3832 C 0 0 0 0 0 0 4.0170 2.2801 -1.1594 O 0 0 0 0 0 0 5.0227 4.1064 -0.0138 C 0 0 0 0 0 0 6.2444 3.2903 0.4593 C 0 0 1 0 0 0 6.4954 2.5037 -0.2539 H 0 0 0 0 0 0 7.4619 4.1613 0.6675 C 0 0 0 0 0 0 8.0359 4.2554 1.7834 N 0 0 0 0 0 0 7.3934 3.4339 2.7707 C 0 0 0 0 0 0 7.7721 3.3401 3.9815 N 0 0 0 0 0 0 7.0079 2.4711 4.8169 N 0 0 0 0 0 0 7.6248 1.7137 5.6423 C 0 0 0 0 0 0 6.7417 0.8168 6.4942 C 0 0 0 0 0 0 9.1694 1.5966 5.8782 C 0 0 0 0 0 0 9.7567 2.9454 6.3557 C 0 0 0 0 0 0 9.5259 0.5578 6.9728 C 0 0 0 0 0 0 9.8902 1.1312 4.5909 C 0 0 0 0 0 0 5.9814 2.5516 2.0790 S 0 0 0 0 0 0 7.9173 4.8559 -0.4186 O 0 0 0 0 0 0 -1.9560 -0.6683 -1.6849 H 0 0 0 0 0 0 -1.3518 -2.2350 -1.1347 H 0 0 0 0 0 0 -2.0464 -1.1063 0.0345 H 0 0 0 0 0 0 -2.1342 1.2470 -0.2616 H 0 0 0 0 0 0 -1.9235 3.6494 0.2280 H 0 0 0 0 0 0 0.3000 4.7070 0.4134 H 0 0 0 0 0 0 2.1674 0.8857 -0.3760 H 0 0 0 0 0 0 2.6347 4.3923 0.6965 H 0 0 0 0 0 0 5.2792 4.6739 -0.9092 H 0 0 0 0 0 0 4.7392 4.8357 0.7458 H 0 0 0 0 0 0 6.9647 -0.2334 6.3111 H 0 0 0 0 0 0 6.8683 1.0410 7.5524 H 0 0 0 0 0 0 5.6888 0.9706 6.2542 H 0 0 0 0 0 0 9.2375 3.3123 7.2417 H 0 0 0 0 0 0 10.8126 2.8523 6.6101 H 0 0 0 0 0 0 9.6926 3.7255 5.5986 H 0 0 0 0 0 0 9.1953 -0.4478 6.7114 H 0 0 0 0 0 0 10.6049 0.4968 7.1194 H 0 0 0 0 0 0 9.1001 0.8171 7.9425 H 0 0 0 0 0 0 9.8510 1.8715 3.7936 H 0 0 0 0 0 0 10.9475 0.9398 4.7748 H 0 0 0 0 0 0 9.4542 0.2102 4.2023 H 0 0 0 0 0 0 8.6783 5.3068 -0.0844 H 0 0 0 0 0 0 1 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 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 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 13 38 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 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 2 0 0 0 18 27 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 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 1 0 0 0 24 42 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 25 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 26 50 1 0 0 0 28 51 1 0 0 0 M END > ZINC04587038 > 14_S_27_16_13_15 > -11.6056 > 0.000120764 > 1 > 14_S_27_16_13_15 > 14_S_27_16_13_15 > ZINC04587038-1406 $$$$ ZINC04597014 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -10.5067 -0.4016 -4.7635 C 0 0 0 0 0 0 -9.4396 0.0322 -3.7512 C 0 0 0 0 0 0 -8.0122 -0.1999 -4.2585 C 0 0 0 0 0 0 -7.1064 0.2319 -3.2542 O 0 0 0 0 0 0 -5.7556 0.1087 -3.4964 C 0 0 0 0 0 0 -4.8833 0.5264 -2.4747 C 0 0 0 0 0 0 -3.4879 0.4351 -2.6341 C 0 0 0 0 0 0 -2.9268 -0.0729 -3.8269 C 0 0 0 0 0 0 -3.8039 -0.4967 -4.8510 C 0 0 0 0 0 0 -5.2001 -0.4083 -4.6911 C 0 0 0 0 0 0 -1.3926 -0.1410 -3.9494 C 0 0 1 0 0 0 -1.1035 0.6596 -3.2704 H 0 0 0 0 0 0 -0.7394 -1.3969 -3.3425 C 0 0 0 0 0 0 -1.2436 -2.7457 -3.7438 C 0 0 0 0 0 0 -2.0882 -2.9347 -4.6196 O 0 0 0 0 0 0 -0.6159 -3.9902 -3.1003 C 0 0 0 0 0 0 -0.0434 -3.7529 -1.6842 C 0 0 0 0 0 0 0.9013 -2.5330 -1.7325 C 0 0 0 0 0 0 0.2618 -1.3411 -2.4296 C 0 0 0 0 0 0 0.8152 -0.2052 -1.9728 O 0 0 0 0 0 0 -1.1761 -3.5193 -0.6583 C 0 0 0 0 0 0 0.7530 -4.9969 -1.2485 C 0 0 0 0 0 0 -0.7394 0.3432 -5.2864 C 0 0 2 0 0 0 -1.3009 1.7003 -5.7419 C 0 0 0 0 0 0 -2.1252 1.7133 -7.0301 C 0 0 0 0 0 0 -1.4322 1.0263 -8.2420 C 0 0 0 0 0 0 -0.3302 0.0186 -7.8060 C 0 0 0 0 0 0 -0.6261 -0.6733 -6.4602 C 0 0 1 0 0 0 -1.5289 -1.2703 -6.5580 H 0 0 0 0 0 0 0.4556 -1.5555 -6.2144 O 0 0 0 0 0 0 -0.7853 2.1020 -9.1376 C 0 0 0 0 0 0 -2.5076 0.2878 -9.0644 C 0 0 0 0 0 0 -1.1101 2.7248 -5.0881 O 0 0 0 0 0 0 -10.4121 0.1521 -5.6980 H 0 0 0 0 0 0 -10.4238 -1.4645 -4.9925 H 0 0 0 0 0 0 -11.5085 -0.2236 -4.3719 H 0 0 0 0 0 0 -9.5826 -0.5114 -2.8167 H 0 0 0 0 0 0 -9.5708 1.0888 -3.5150 H 0 0 0 0 0 0 -7.8507 0.3623 -5.1797 H 0 0 0 0 0 0 -7.8627 -1.2597 -4.4715 H 0 0 0 0 0 0 -5.2929 0.9205 -1.5562 H 0 0 0 0 0 0 -2.8516 0.7634 -1.8251 H 0 0 0 0 0 0 -3.4299 -0.9170 -5.7680 H 0 0 0 0 0 0 -5.8240 -0.7529 -5.5009 H 0 0 0 0 0 0 0.4265 0.5231 -2.4328 H 0 0 0 0 0 0 0.1768 -4.3267 -3.7684 H 0 0 0 0 0 0 -1.3617 -4.7850 -3.0786 H 0 0 0 0 0 0 1.2198 -2.2598 -0.7244 H 0 0 0 0 0 0 1.8099 -2.7803 -2.2842 H 0 0 0 0 0 0 -0.7765 -3.3778 0.3467 H 0 0 0 0 0 0 -1.7752 -2.6380 -0.8894 H 0 0 0 0 0 0 -1.8573 -4.3703 -0.6195 H 0 0 0 0 0 0 0.1177 -5.8826 -1.2071 H 0 0 0 0 0 0 1.5688 -5.2135 -1.9394 H 0 0 0 0 0 0 1.1920 -4.8624 -0.2590 H 0 0 0 0 0 0 -2.3932 2.7431 -7.2682 H 0 0 0 0 0 0 -3.0650 1.2128 -6.8013 H 0 0 0 0 0 0 0.6237 0.5415 -7.7073 H 0 0 0 0 0 0 -0.1677 -0.7222 -8.5906 H 0 0 0 0 0 0 0.3773 -2.3004 -6.7942 H 0 0 0 0 0 0 -0.2847 1.6577 -9.9989 H 0 0 0 0 0 0 -1.5276 2.8043 -9.5195 H 0 0 0 0 0 0 -0.0419 2.6844 -8.5910 H 0 0 0 0 0 0 -2.9827 -0.5056 -8.4859 H 0 0 0 0 0 0 -3.2954 0.9685 -9.3904 H 0 0 0 0 0 0 -2.0855 -0.1700 -9.9601 H 0 0 0 0 0 0 0.2947 0.5824 -5.0359 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 3 39 1 0 0 0 3 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 19 2 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 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 48 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 20 45 1 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 28 1 0 0 0 23 67 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 33 2 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 32 66 1 0 0 0 M END > ZINC04597014 > 11_S_13_8_23_12 > 23_S_24_28_11_67 > 28_R_30_23_27_29 > 56.0102 > 7.16328e-05 > 1 > 11_S_13_8_23_12 > 23_S_24_28_11_67 > 28_R_30_23_27_29 > 11_S_13_8_23_12 > 23_S_24_28_11_67 > 28_R_30_23_27_29 > ZINC04597014-1407 $$$$ ZINC04597014 3D Structure written by MMmdl. 67 69 0 0 1 0 999 V2000 -11.3496 -1.3053 -4.4189 C 0 0 0 0 0 0 -10.3337 -0.1650 -4.2802 C 0 0 0 0 0 0 -8.8881 -0.6665 -4.1933 C 0 0 0 0 0 0 -8.0323 0.4596 -4.0688 O 0 0 0 0 0 0 -6.6789 0.2391 -3.9345 C 0 0 0 0 0 0 -5.8634 1.3708 -3.7470 C 0 0 0 0 0 0 -4.4697 1.2407 -3.6004 C 0 0 0 0 0 0 -3.8583 -0.0314 -3.6375 C 0 0 0 0 0 0 -4.6732 -1.1678 -3.8358 C 0 0 0 0 0 0 -6.0678 -1.0373 -3.9801 C 0 0 0 0 0 0 -2.3347 -0.1310 -3.4887 C 0 0 1 0 0 0 -2.1201 0.7895 -2.9467 H 0 0 0 0 0 0 -1.8575 -1.1952 -2.4388 C 0 0 0 0 0 0 -1.6809 -2.6559 -2.9023 C 0 0 0 0 0 0 -2.5722 -3.4883 -2.7386 O 0 0 0 0 0 0 -0.3440 -3.0788 -3.5295 C 0 0 0 0 0 0 0.8894 -2.6291 -2.7075 C 0 0 0 0 0 0 0.7780 -1.1271 -2.3473 C 0 0 0 0 0 0 -0.5709 -0.7644 -1.7154 C 0 0 0 0 0 0 -0.6156 -0.1037 -0.6798 O 0 0 0 0 0 0 1.0229 -3.4841 -1.4256 C 0 0 0 0 0 0 2.1549 -2.8394 -3.5601 C 0 0 0 0 0 0 -1.5456 -0.0619 -4.8535 C 0 0 2 0 0 0 -0.9169 1.3163 -5.1592 C 0 0 0 0 0 0 -0.1112 1.4665 -6.4560 C 0 0 0 0 0 0 -0.2814 0.3243 -7.4911 C 0 0 0 0 0 0 -1.7495 -0.1616 -7.4854 C 0 0 0 0 0 0 -2.2822 -0.6339 -6.1081 C 0 0 1 0 0 0 -3.3405 -0.3762 -6.0897 H 0 0 0 0 0 0 -2.1906 -2.0462 -6.0658 O 0 0 0 0 0 0 0.6994 -0.8423 -7.2315 C 0 0 0 0 0 0 0.0454 0.8895 -8.8884 C 0 0 0 0 0 0 -1.0078 2.2741 -4.3936 O 0 0 0 0 0 0 -11.1660 -1.8899 -5.3208 H 0 0 0 0 0 0 -11.3022 -1.9814 -3.5646 H 0 0 0 0 0 0 -12.3660 -0.9150 -4.4772 H 0 0 0 0 0 0 -10.5653 0.4218 -3.3906 H 0 0 0 0 0 0 -10.4300 0.5131 -5.1289 H 0 0 0 0 0 0 -8.6382 -1.2328 -5.0919 H 0 0 0 0 0 0 -8.7757 -1.3245 -3.3299 H 0 0 0 0 0 0 -6.3156 2.3512 -3.7124 H 0 0 0 0 0 0 -3.8725 2.1312 -3.4597 H 0 0 0 0 0 0 -4.2451 -2.1548 -3.8983 H 0 0 0 0 0 0 -6.6457 -1.9365 -4.1274 H 0 0 0 0 0 0 -2.6123 -1.2221 -1.6524 H 0 0 0 0 0 0 -0.2951 -2.6845 -4.5416 H 0 0 0 0 0 0 -0.3451 -4.1637 -3.6391 H 0 0 0 0 0 0 1.5727 -0.8447 -1.6558 H 0 0 0 0 0 0 0.9138 -0.5069 -3.2325 H 0 0 0 0 0 0 1.8978 -3.1925 -0.8429 H 0 0 0 0 0 0 0.1570 -3.3947 -0.7683 H 0 0 0 0 0 0 1.1325 -4.5429 -1.6648 H 0 0 0 0 0 0 2.2759 -3.8864 -3.8421 H 0 0 0 0 0 0 2.1209 -2.2571 -4.4817 H 0 0 0 0 0 0 3.0546 -2.5413 -3.0198 H 0 0 0 0 0 0 0.9405 1.6027 -6.2040 H 0 0 0 0 0 0 -0.4371 2.4082 -6.8988 H 0 0 0 0 0 0 -1.9049 -0.9283 -8.2466 H 0 0 0 0 0 0 -2.3755 0.6746 -7.8042 H 0 0 0 0 0 0 -2.8487 -2.4147 -6.6393 H 0 0 0 0 0 0 0.5926 -1.6193 -7.9896 H 0 0 0 0 0 0 1.7358 -0.5035 -7.2615 H 0 0 0 0 0 0 0.5512 -1.3275 -6.2705 H 0 0 0 0 0 0 -0.6143 1.7164 -9.1552 H 0 0 0 0 0 0 1.0690 1.2637 -8.9382 H 0 0 0 0 0 0 -0.0607 0.1289 -9.6633 H 0 0 0 0 0 0 -0.6500 -0.6532 -4.7101 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 3 39 1 0 0 0 3 40 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 41 1 0 0 0 7 8 1 0 0 0 7 42 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 9 43 1 0 0 0 10 44 1 0 0 0 11 12 1 0 0 0 11 23 1 0 0 0 11 13 1 0 0 0 13 45 1 0 0 0 13 19 1 0 0 0 13 14 1 0 0 0 14 16 1 0 0 0 14 15 2 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 16 47 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 48 1 0 0 0 18 49 1 0 0 0 19 20 2 0 0 0 21 50 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 22 55 1 0 0 0 23 28 1 0 0 0 23 67 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 33 2 0 0 0 25 26 1 0 0 0 25 57 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 31 1 0 0 0 26 32 1 0 0 0 27 28 1 0 0 0 27 58 1 0 0 0 27 59 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 31 62 1 0 0 0 31 63 1 0 0 0 32 64 1 0 0 0 32 65 1 0 0 0 32 66 1 0 0 0 M END > ZINC04597014 > 11_R_8_13_23_12 > 23_S_24_28_11_67 > 28_R_30_23_27_29 > 50.1452 > 7.9761e-05 > 1 > 11_R_8_13_23_12 > 23_S_24_28_11_67 > 28_R_30_23_27_29 > 11_R_8_13_23_12 > 23_S_24_28_11_67 > 28_R_30_23_27_29 > ZINC04597014-1408 $$$$ ZINC04606773 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 0.3209 14.1665 0.6708 C 0 0 0 0 0 0 -0.0820 12.8163 0.3213 N 0 0 0 0 0 0 0.8054 11.7731 0.0419 C 0 0 0 0 0 0 0.3682 10.5166 -0.3169 C 0 0 0 0 0 0 -1.0821 10.2565 -0.3978 C 0 0 0 0 0 0 -1.5826 9.1880 -0.7620 O 0 0 0 0 0 0 -1.9272 11.3259 -0.0455 N 0 0 0 0 0 0 -1.4784 12.6026 0.3217 C 0 0 0 0 0 0 -2.2644 13.5040 0.6250 O 0 0 0 0 0 0 -3.3557 11.0703 -0.1008 C 0 0 0 0 0 0 1.3552 9.4123 -0.5905 C 0 0 0 0 0 0 2.5107 9.6271 -0.9780 O 0 0 0 0 0 0 0.9429 7.9513 -0.3604 C 0 0 0 0 0 0 2.3632 6.8404 -0.0892 S 0 0 0 0 0 0 1.4917 5.3182 0.0671 C 0 0 0 0 0 0 0.1620 5.2485 0.1174 N 0 0 0 0 0 0 -0.0639 3.8923 0.2270 C 0 0 0 0 0 0 -1.2740 3.1726 0.3171 C 0 0 0 0 0 0 -1.2622 1.7648 0.4184 C 0 0 0 0 0 0 -0.0398 1.0602 0.4299 C 0 0 0 0 0 0 1.1805 1.7599 0.3411 C 0 0 0 0 0 0 1.1598 3.1643 0.2422 C 0 0 0 0 0 0 2.1477 4.1359 0.1410 N 0 0 0 0 0 0 3.5833 3.9093 0.1100 C 0 0 0 0 0 0 4.1132 3.8426 -1.3263 C 0 0 0 0 0 0 5.4941 3.5321 -1.2776 O 0 0 0 0 0 0 6.0867 3.4828 -2.5643 C 0 0 0 0 0 0 2.1558 12.0774 0.1935 N 0 0 0 0 0 0 -0.3156 14.8734 0.1343 H 0 0 0 0 0 0 0.2070 14.2632 1.7515 H 0 0 0 0 0 0 1.3477 14.3476 0.3633 H 0 0 0 0 0 0 -3.5538 10.1707 0.4850 H 0 0 0 0 0 0 -3.9279 11.8974 0.3185 H 0 0 0 0 0 0 -3.6129 10.9242 -1.1510 H 0 0 0 0 0 0 0.3822 7.5995 -1.2266 H 0 0 0 0 0 0 0.2840 7.8886 0.5058 H 0 0 0 0 0 0 -2.2075 3.7142 0.3062 H 0 0 0 0 0 0 -2.1959 1.2228 0.4868 H 0 0 0 0 0 0 -0.0412 -0.0194 0.5073 H 0 0 0 0 0 0 2.1190 1.2263 0.3487 H 0 0 0 0 0 0 4.0875 4.6992 0.6679 H 0 0 0 0 0 0 3.8027 2.9783 0.6329 H 0 0 0 0 0 0 3.5800 3.0757 -1.8910 H 0 0 0 0 0 0 3.9573 4.7966 -1.8329 H 0 0 0 0 0 0 5.6187 2.7188 -3.1866 H 0 0 0 0 0 0 6.0087 4.4449 -3.0726 H 0 0 0 0 0 0 7.1448 3.2380 -2.4712 H 0 0 0 0 0 0 2.8413 11.4172 -0.1714 H 0 0 0 0 0 0 2.4803 13.0284 0.2775 H 0 0 0 0 0 0 1 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 28 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 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 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 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 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 45 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 > ZINC04606773 > 27.4319 > 4.76552e-05 > 1 > ZINC04606773-1409 $$$$ ZINC04619908 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.2939 8.0165 4.6484 C 0 0 0 0 0 0 -1.1728 6.8422 3.7241 C 0 0 0 0 0 0 -0.1420 6.0749 3.8222 N 0 0 0 0 0 0 0.0243 5.0737 2.9215 N 0 0 0 0 0 0 0.6914 3.9376 3.1634 C 0 0 0 0 0 0 1.2363 3.6750 4.2336 O 0 0 0 0 0 0 0.7269 2.9202 2.0266 C 0 0 0 0 0 0 -0.5960 2.3711 1.7552 N 0 0 0 0 0 0 -1.1593 1.3115 2.3713 C 0 0 0 0 0 0 -2.3639 0.9603 1.9148 N 0 0 0 0 0 0 -2.5901 1.9036 0.9183 C 0 0 0 0 0 0 -1.5607 2.7735 0.8297 C 0 0 0 0 0 0 -1.5593 3.8962 -0.1037 C 0 0 0 0 0 0 -0.6745 4.7542 -0.0343 O 0 0 0 0 0 0 -2.5946 3.8949 -0.9914 N 0 0 0 0 0 0 -3.6411 2.9953 -0.9697 C 0 0 0 0 0 0 -4.5331 3.0324 -1.8220 O 0 0 0 0 0 0 -3.6760 2.0506 0.0248 N 0 0 0 0 0 0 -4.7922 1.1060 0.1184 C 0 0 0 0 0 0 -2.6239 4.9293 -2.0425 C 0 0 0 0 0 0 -2.2688 6.5866 2.7754 C 0 0 0 0 0 0 -3.2103 5.5762 3.0509 C 0 0 0 0 0 0 -4.2669 5.3311 2.1564 C 0 0 0 0 0 0 -4.3910 6.0934 0.9693 C 0 0 0 0 0 0 -3.4382 7.0988 0.6816 C 0 0 0 0 0 0 -2.3848 7.3465 1.5962 C 0 0 0 0 0 0 -3.5964 7.7903 -0.5009 O 0 0 0 0 0 0 -2.5670 8.6788 -0.9080 C 0 0 0 0 0 0 -5.3891 5.8939 0.0405 O 0 0 0 0 0 0 -6.4656 5.0301 0.3738 C 0 0 0 0 0 0 -1.3796 8.9453 4.0848 H 0 0 0 0 0 0 -2.1782 7.9197 5.2782 H 0 0 0 0 0 0 -0.4257 8.1021 5.3033 H 0 0 0 0 0 0 -0.4230 5.2073 2.0223 H 0 0 0 0 0 0 1.3959 2.1028 2.2990 H 0 0 0 0 0 0 1.1415 3.3724 1.1262 H 0 0 0 0 0 0 -0.6643 0.7697 3.1655 H 0 0 0 0 0 0 -5.7508 1.5971 -0.0548 H 0 0 0 0 0 0 -4.6769 0.3176 -0.6258 H 0 0 0 0 0 0 -4.8464 0.6358 1.1007 H 0 0 0 0 0 0 -2.5397 4.4679 -3.0272 H 0 0 0 0 0 0 -3.5681 5.4766 -2.0144 H 0 0 0 0 0 0 -1.8317 5.6750 -1.9668 H 0 0 0 0 0 0 -3.1228 4.9876 3.9540 H 0 0 0 0 0 0 -4.9681 4.5484 2.4026 H 0 0 0 0 0 0 -1.6473 8.1118 1.4082 H 0 0 0 0 0 0 -2.8050 9.0740 -1.8955 H 0 0 0 0 0 0 -2.4799 9.5260 -0.2267 H 0 0 0 0 0 0 -1.6048 8.1697 -0.9803 H 0 0 0 0 0 0 -6.9741 5.3587 1.2811 H 0 0 0 0 0 0 -7.1946 5.0383 -0.4363 H 0 0 0 0 0 0 -6.1312 4.0006 0.5008 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 21 1 0 0 0 3 4 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 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 11 18 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 20 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 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 29 1 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 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 30 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 M END > ZINC04619908 > 4.11853 > 0.00012771 > 1 > ZINC04619908-1410 $$$$ ZINC04621038 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -1.1956 10.2389 1.4629 C 0 0 0 0 0 0 -1.1057 9.6776 0.0399 C 0 0 0 0 0 0 -0.8430 8.1843 0.0352 C 0 0 0 0 0 0 -1.9194 7.2751 0.0369 C 0 0 0 0 0 0 -1.6724 5.8890 0.0365 C 0 0 0 0 0 0 -0.3556 5.3893 0.0361 C 0 0 0 0 0 0 0.7237 6.3080 0.0369 C 0 0 0 0 0 0 0.4787 7.6954 0.0372 C 0 0 0 0 0 0 -0.2131 4.0196 0.0359 O 0 0 0 0 0 0 1.1006 3.4709 0.0370 C 0 0 0 0 0 0 1.0897 1.9592 0.0367 C 0 0 0 0 0 0 -0.0401 1.3330 0.0328 N 0 0 0 0 0 0 -0.0833 0.0043 0.0326 N 0 0 0 0 0 0 -1.3027 -0.6667 0.0284 C 0 0 0 0 0 0 -2.5036 -0.0818 0.0236 N 0 0 0 0 0 0 -3.3755 -1.1607 0.0209 C 0 0 0 0 0 0 -2.6968 -2.3275 0.0240 C 0 0 0 0 0 0 -1.3367 -2.0226 0.0289 N 0 0 0 0 0 0 -0.2252 -2.9649 0.0335 C 0 0 0 0 0 0 -3.3631 -3.6276 0.0221 C 0 0 0 0 0 0 -2.7061 -4.6716 0.0250 O 0 0 0 0 0 0 -4.7270 -3.5648 0.0170 N 0 0 0 0 0 0 -5.4583 -2.3946 0.0137 C 0 0 0 0 0 0 -6.6931 -2.4185 0.0091 O 0 0 0 0 0 0 -4.7896 -1.1985 0.0156 N 0 0 0 0 0 0 -5.5353 0.0630 0.0123 C 0 0 0 0 0 0 -5.4915 -4.8276 0.0148 C 0 0 0 0 0 0 2.4427 1.2801 0.0409 C 0 0 0 0 0 0 -2.0033 9.7645 2.0211 H 0 0 0 0 0 0 -0.2682 10.0709 2.0109 H 0 0 0 0 0 0 -1.3855 11.3122 1.4480 H 0 0 0 0 0 0 -0.3129 10.1846 -0.5116 H 0 0 0 0 0 0 -2.0312 9.8818 -0.5001 H 0 0 0 0 0 0 -2.9381 7.6342 0.0405 H 0 0 0 0 0 0 -2.5008 5.1952 0.0376 H 0 0 0 0 0 0 1.7495 5.9755 0.0383 H 0 0 0 0 0 0 1.3110 8.3839 0.0410 H 0 0 0 0 0 0 1.6388 3.8200 0.9193 H 0 0 0 0 0 0 1.6407 3.8203 -0.8440 H 0 0 0 0 0 0 0.7573 -0.5485 0.0359 H 0 0 0 0 0 0 -0.2870 -3.5969 0.9200 H 0 0 0 0 0 0 -0.2802 -3.5975 -0.8530 H 0 0 0 0 0 0 0.7376 -2.4571 0.0370 H 0 0 0 0 0 0 -6.1687 0.1293 -0.8732 H 0 0 0 0 0 0 -6.1753 0.1301 0.8928 H 0 0 0 0 0 0 -4.8820 0.9360 0.0143 H 0 0 0 0 0 0 -6.1363 -4.8808 0.8934 H 0 0 0 0 0 0 -6.1297 -4.8817 -0.8687 H 0 0 0 0 0 0 -4.8800 -5.7308 0.0175 H 0 0 0 0 0 0 3.0149 1.5831 -0.8359 H 0 0 0 0 0 0 3.0089 1.5820 0.9220 H 0 0 0 0 0 0 2.4051 0.1930 0.0400 H 0 0 0 0 0 0 1 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 10 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 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 16 25 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 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 23 1 0 0 0 22 27 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 26 1 0 0 0 26 44 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 27 49 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC04621038 > 5.34937 > 6.79372e-05 > 1 > ZINC04621038-1411 $$$$ ZINC04621355 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -5.2379 -1.2602 -4.3874 C 0 0 0 0 0 0 -3.9642 -0.7422 -3.7147 C 0 0 0 0 0 0 -4.0821 -0.9096 -2.3123 O 0 0 0 0 0 0 -3.0534 -0.5605 -1.5195 C 0 0 0 0 0 0 -1.9925 -0.0784 -1.9211 O 0 0 0 0 0 0 -3.3403 -0.8055 -0.0259 C 0 0 2 0 0 0 -4.3577 -0.4591 0.1543 H 0 0 0 0 0 0 -2.3684 -0.0327 0.9070 C 0 0 2 0 0 0 -2.1346 0.9150 0.4173 H 0 0 0 0 0 0 -1.0434 -0.7879 1.0794 C 0 0 0 0 0 0 -1.0137 -2.1485 0.9383 C 0 0 0 0 0 0 -2.1892 -2.8725 0.6738 N 0 0 0 0 0 0 -3.2537 -2.3086 0.2493 C 0 0 0 0 0 0 -4.5333 -3.0960 0.0413 C 0 0 0 0 0 0 -5.8805 -2.6458 1.1725 S 0 0 0 0 0 0 -7.1696 -3.7454 0.5477 C 0 0 0 0 0 0 -6.8715 -5.1111 0.7165 O 0 0 0 0 0 0 0.2103 -3.0382 1.0993 C 0 0 0 0 0 0 0.1443 0.0941 1.3087 C 0 0 0 0 0 0 0.0524 1.2496 1.7296 O 0 0 0 0 0 0 1.3241 -0.4685 0.9943 O 0 0 0 0 0 0 2.5212 0.2727 1.1512 C 0 0 0 0 0 0 3.7068 -0.6065 0.7459 C 0 0 0 0 0 0 -3.0543 0.3405 2.2226 C 0 0 0 0 0 0 -3.1815 -0.5979 3.2701 C 0 0 0 0 0 0 -3.8227 -0.2399 4.4698 C 0 0 0 0 0 0 -4.3418 1.0587 4.6317 C 0 0 0 0 0 0 -4.2273 2.0131 3.5947 C 0 0 0 0 0 0 -3.5808 1.6397 2.3932 C 0 0 0 0 0 0 -4.7772 3.3743 3.7615 N 0 3 0 0 0 0 -4.7043 4.1503 2.8135 O 0 0 0 0 0 0 -5.2909 3.6645 4.8377 O 0 5 0 0 0 0 -5.3929 -2.3177 -4.1725 H 0 0 0 0 0 0 -6.1148 -0.7129 -4.0410 H 0 0 0 0 0 0 -5.1779 -1.1445 -5.4696 H 0 0 0 0 0 0 -3.8131 0.3123 -3.9506 H 0 0 0 0 0 0 -3.0950 -1.2894 -4.0832 H 0 0 0 0 0 0 -4.8747 -2.9780 -0.9859 H 0 0 0 0 0 0 -4.3228 -4.1588 0.1698 H 0 0 0 0 0 0 -8.1093 -3.5166 1.0521 H 0 0 0 0 0 0 -7.3224 -3.5425 -0.5132 H 0 0 0 0 0 0 -7.3225 -5.4258 1.4862 H 0 0 0 0 0 0 0.7469 -2.8015 2.0184 H 0 0 0 0 0 0 -0.0693 -4.0913 1.1489 H 0 0 0 0 0 0 0.8865 -2.9170 0.2528 H 0 0 0 0 0 0 2.4859 1.1696 0.5309 H 0 0 0 0 0 0 2.6266 0.5932 2.1888 H 0 0 0 0 0 0 3.7602 -1.5013 1.3665 H 0 0 0 0 0 0 3.6213 -0.9228 -0.2939 H 0 0 0 0 0 0 4.6464 -0.0653 0.8557 H 0 0 0 0 0 0 -2.7931 -1.6011 3.1608 H 0 0 0 0 0 0 -3.9172 -0.9639 5.2663 H 0 0 0 0 0 0 -4.8322 1.3224 5.5577 H 0 0 0 0 0 0 -3.4849 2.3648 1.5976 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 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 24 1 0 0 0 10 19 1 0 0 0 10 11 2 0 0 0 11 18 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 14 39 1 0 0 0 14 38 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 42 1 0 0 0 18 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 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC04621355 > 6_R_4_13_8_7 > 8_S_10_24_6_9 > 21.1921 > 7.73219e-05 > 1 > 6_R_4_13_8_7 > 8_S_10_24_6_9 > 6_R_4_13_8_7 > 8_S_10_24_6_9 > ZINC04621355-1412 $$$$ ZINC04621355 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 -6.7553 -1.5836 -3.6881 C 0 0 0 0 0 0 -5.3920 -0.9069 -3.5235 C 0 0 0 0 0 0 -4.9520 -1.0811 -2.1886 O 0 0 0 0 0 0 -3.7348 -0.6400 -1.8312 C 0 0 0 0 0 0 -2.9508 -0.0499 -2.5763 O 0 0 0 0 0 0 -3.4004 -0.9476 -0.3576 C 0 0 2 0 0 0 -4.2978 -0.6845 0.2034 H 0 0 0 0 0 0 -2.2213 -0.1058 0.1939 C 0 0 2 0 0 0 -2.2450 0.8569 -0.3194 H 0 0 0 0 0 0 -0.8413 -0.7237 -0.1708 C 0 0 2 0 0 0 -0.8213 -2.2561 -0.0321 C 0 0 0 0 0 0 -1.8709 -2.9782 -0.0446 N 0 0 0 0 0 0 -3.1600 -2.4545 -0.2048 C 0 0 0 0 0 0 -4.1995 -3.3104 -0.1429 C 0 0 0 0 0 0 -4.0682 -5.0641 0.0641 S 0 0 0 0 0 0 -5.7737 -5.6050 -0.1757 C 0 0 0 0 0 0 -6.2372 -5.3935 -1.4887 O 0 0 0 0 0 0 0.5327 -2.9383 0.0725 C 0 0 0 0 0 0 0.3611 0.0041 0.4638 C 0 0 0 0 0 0 1.0810 0.7436 -0.2073 O 0 0 0 0 0 0 0.5174 -0.2316 1.7794 O 0 0 0 0 0 0 1.5419 0.4361 2.4924 C 0 0 0 0 0 0 1.3662 0.1519 3.9860 C 0 0 0 0 0 0 -2.4218 0.2551 1.6720 C 0 0 0 0 0 0 -2.6049 -0.7496 2.6478 C 0 0 0 0 0 0 -2.7652 -0.4058 4.0021 C 0 0 0 0 0 0 -2.7418 0.9457 4.3942 C 0 0 0 0 0 0 -2.5584 1.9687 3.4358 C 0 0 0 0 0 0 -2.4032 1.6095 2.0763 C 0 0 0 0 0 0 -2.5238 3.3870 3.8482 N 0 3 0 0 0 0 -2.3777 4.2405 2.9790 O 0 0 0 0 0 0 -2.6390 3.6460 5.0422 O 0 5 0 0 0 0 -6.6935 -2.6497 -3.4668 H 0 0 0 0 0 0 -7.4946 -1.1444 -3.0180 H 0 0 0 0 0 0 -7.1221 -1.4744 -4.7086 H 0 0 0 0 0 0 -5.4645 0.1570 -3.7540 H 0 0 0 0 0 0 -4.6698 -1.3452 -4.2140 H 0 0 0 0 0 0 -0.7198 -0.5563 -1.2413 H 0 0 0 0 0 0 -5.2104 -2.9388 -0.2392 H 0 0 0 0 0 0 -5.8295 -6.6712 0.0472 H 0 0 0 0 0 0 -6.4274 -5.0961 0.5337 H 0 0 0 0 0 0 -5.4808 -5.2161 -2.0292 H 0 0 0 0 0 0 0.9243 -2.8550 1.0862 H 0 0 0 0 0 0 0.4459 -3.9986 -0.1682 H 0 0 0 0 0 0 1.2456 -2.4965 -0.6241 H 0 0 0 0 0 0 2.5175 0.0906 2.1479 H 0 0 0 0 0 0 1.4879 1.5105 2.3088 H 0 0 0 0 0 0 0.3964 0.5044 4.3384 H 0 0 0 0 0 0 1.4298 -0.9167 4.1916 H 0 0 0 0 0 0 2.1377 0.6532 4.5702 H 0 0 0 0 0 0 -2.6127 -1.7940 2.3699 H 0 0 0 0 0 0 -2.9014 -1.1818 4.7418 H 0 0 0 0 0 0 -2.8628 1.1975 5.4382 H 0 0 0 0 0 0 -2.2560 2.3878 1.3408 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 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 24 1 0 0 0 10 19 1 0 0 0 10 11 1 0 0 0 10 38 1 0 0 0 11 18 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 39 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 42 1 0 0 0 18 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 22 1 0 0 0 22 23 1 0 0 0 22 46 1 0 0 0 22 47 1 0 0 0 23 48 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 27 28 2 0 0 0 27 53 1 0 0 0 28 29 1 0 0 0 28 30 1 0 0 0 29 54 1 0 0 0 30 31 2 0 0 0 30 32 1 0 0 0 M CHG 2 30 1 32 -1 M END > ZINC04621355 > 6_R_4_13_8_7 > 8_R_24_10_6_9 > 14.7941 > 9.74601e-05 > 1 > 6_R_4_13_8_7 > 8_R_24_10_6_9 > 10_R_19_11_8_38 > 6_R_4_13_8_7 > 8_R_24_10_6_9 > 10_R_19_11_8_38 > ZINC04621355-1413 $$$$ ZINC04621373 3D Structure written by MMmdl. 58 59 0 0 1 0 999 V2000 -11.6447 9.7127 -9.4132 C 0 0 0 0 0 0 -11.3455 8.3622 -8.7808 C 0 0 0 0 0 0 -11.4128 8.1925 -7.4476 C 0 0 0 0 0 0 -11.1621 6.9013 -6.6876 C 0 0 0 0 0 0 -9.9524 7.0192 -5.7505 C 0 0 0 0 0 0 -9.6942 5.7291 -4.9590 C 0 0 0 0 0 0 -8.4827 5.8472 -4.0232 C 0 0 0 0 0 0 -8.2232 4.5571 -3.2320 C 0 0 0 0 0 0 -7.0117 4.6757 -2.2963 C 0 0 0 0 0 0 -6.7516 3.3856 -1.5056 C 0 0 0 0 0 0 -5.5409 3.5045 -0.5703 C 0 0 0 0 0 0 -5.2829 2.2074 0.2212 C 0 0 0 0 0 0 -4.1124 2.3302 1.1203 N 0 0 0 0 0 0 -2.8925 1.9758 0.6163 C 0 0 0 0 0 0 -2.6954 1.5691 -0.5316 O 0 0 0 0 0 0 -1.7831 2.1161 1.5564 C 0 0 0 0 0 0 -1.9440 2.5651 2.8203 C 0 0 0 0 0 0 -0.7289 2.6023 3.4981 N 0 0 0 0 0 0 0.1240 2.1592 2.5721 C 0 0 0 0 0 0 -0.4284 1.8470 1.3818 N 0 0 0 0 0 0 0.2540 1.3469 0.2030 C 0 0 0 0 0 0 -3.2453 2.9141 3.2494 N 0 0 0 0 0 0 -4.3188 2.8040 2.4027 C 0 0 0 0 0 0 -5.4448 3.1296 2.7908 O 0 0 0 0 0 0 -3.4344 3.4083 4.6163 C 0 0 0 0 0 0 -11.0297 7.3228 -9.6441 N 0 0 0 0 0 0 -10.5610 7.6501 -10.9274 O 0 0 0 0 0 0 -10.7273 10.2959 -9.4963 H 0 0 0 0 0 0 -12.0843 9.6188 -10.4060 H 0 0 0 0 0 0 -12.3510 10.2766 -8.8033 H 0 0 0 0 0 0 -11.6676 9.0434 -6.8311 H 0 0 0 0 0 0 -11.0199 6.0646 -7.3704 H 0 0 0 0 0 0 -12.0588 6.6744 -6.1096 H 0 0 0 0 0 0 -10.1079 7.8463 -5.0562 H 0 0 0 0 0 0 -9.0660 7.2713 -6.3350 H 0 0 0 0 0 0 -9.5370 4.9020 -5.6527 H 0 0 0 0 0 0 -10.5807 5.4778 -4.3749 H 0 0 0 0 0 0 -8.6396 6.6737 -3.3285 H 0 0 0 0 0 0 -7.5962 6.0996 -4.6069 H 0 0 0 0 0 0 -8.0659 3.7305 -3.9264 H 0 0 0 0 0 0 -9.1094 4.3048 -2.6478 H 0 0 0 0 0 0 -7.1694 5.5018 -1.6013 H 0 0 0 0 0 0 -6.1255 4.9287 -2.8802 H 0 0 0 0 0 0 -6.5940 2.5592 -2.2003 H 0 0 0 0 0 0 -7.6377 3.1331 -0.9210 H 0 0 0 0 0 0 -5.7031 4.3319 0.1226 H 0 0 0 0 0 0 -4.6573 3.7595 -1.1578 H 0 0 0 0 0 0 -5.1552 1.3757 -0.4747 H 0 0 0 0 0 0 -6.1788 1.9375 0.7838 H 0 0 0 0 0 0 1.1824 2.0600 2.7680 H 0 0 0 0 0 0 -0.1512 0.3726 -0.0724 H 0 0 0 0 0 0 1.3221 1.2437 0.3969 H 0 0 0 0 0 0 0.1105 2.0387 -0.6277 H 0 0 0 0 0 0 -3.8288 4.4251 4.6016 H 0 0 0 0 0 0 -4.1433 2.7785 5.1556 H 0 0 0 0 0 0 -2.5078 3.4232 5.1901 H 0 0 0 0 0 0 -10.6751 6.4378 -9.3001 H 0 0 0 0 0 0 -11.3183 7.6331 -11.4955 H 0 0 0 0 0 0 1 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 26 1 0 0 0 3 4 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 6 37 1 0 0 0 7 8 1 0 0 0 7 38 1 0 0 0 7 39 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 8 41 1 0 0 0 9 10 1 0 0 0 9 42 1 0 0 0 9 43 1 0 0 0 10 11 1 0 0 0 10 44 1 0 0 0 10 45 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 11 47 1 0 0 0 12 13 1 0 0 0 12 48 1 0 0 0 12 49 1 0 0 0 13 23 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 22 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 25 54 1 0 0 0 25 55 1 0 0 0 25 56 1 0 0 0 26 27 1 0 0 0 26 57 1 0 0 0 27 58 1 0 0 0 M END > ZINC04621373 > 11.8425 > 8.7745e-05 > 1 > ZINC04621373-1414 $$$$ ZINC04622536 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -3.8644 12.0290 9.0554 C 0 0 0 0 0 0 -2.8418 11.4372 8.0788 C 0 0 0 0 0 0 -2.3415 10.0546 8.5182 C 0 0 0 0 0 0 -1.3169 9.4631 7.5347 C 0 0 0 0 0 0 -0.8641 8.1342 7.9624 N 0 0 0 0 0 0 -1.5883 6.9941 7.5210 C 0 0 0 0 0 0 -1.1786 5.7658 7.9136 C 0 0 0 0 0 0 -0.0138 5.5705 8.7794 C 0 0 0 0 0 0 0.3752 4.4667 9.1527 O 0 0 0 0 0 0 0.5896 6.7204 9.1320 N 0 0 0 0 0 0 1.3948 6.6415 9.7291 H 0 0 0 0 0 0 0.2304 7.9816 8.7758 C 0 0 0 0 0 0 0.8894 8.9324 9.1925 O 0 0 0 0 0 0 -2.0480 4.8355 7.3465 N 0 0 0 0 0 0 -2.9415 5.5883 6.6486 C 0 0 0 0 0 0 -2.7156 6.9050 6.7148 N 0 0 0 0 0 0 -4.0816 5.0082 5.8685 C 0 0 0 0 0 0 -3.5228 4.3297 4.7532 O 0 0 0 0 0 0 -3.9106 3.0878 4.4743 C 0 0 0 0 0 0 -4.8340 2.5001 5.0346 O 0 0 0 0 0 0 -3.0755 2.5971 3.4926 N 0 0 0 0 0 0 -2.8925 1.2409 3.1367 C 0 0 0 0 0 0 -3.9498 0.3030 3.1286 C 0 0 0 0 0 0 -3.7046 -1.0310 2.7554 C 0 0 0 0 0 0 -2.4077 -1.4289 2.3832 C 0 0 0 0 0 0 -1.3548 -0.4936 2.3806 C 0 0 0 0 0 0 -1.5889 0.8529 2.7556 C 0 0 0 0 0 0 -0.6112 1.8279 2.7839 O 0 0 0 0 0 0 0.7289 1.4402 2.5214 C 0 0 0 0 0 0 -1.9979 3.3830 7.4724 C 0 0 0 0 0 0 -0.9517 2.7662 6.5275 C 0 0 0 0 0 0 -1.0229 1.2358 6.4882 C 0 0 0 0 0 0 -4.7425 11.3884 9.1439 H 0 0 0 0 0 0 -3.4356 12.1503 10.0506 H 0 0 0 0 0 0 -4.2020 13.0094 8.7182 H 0 0 0 0 0 0 -1.9962 12.1200 7.9856 H 0 0 0 0 0 0 -3.2909 11.3655 7.0872 H 0 0 0 0 0 0 -3.1904 9.3751 8.6104 H 0 0 0 0 0 0 -1.8947 10.1308 9.5108 H 0 0 0 0 0 0 -0.4677 10.1403 7.4255 H 0 0 0 0 0 0 -1.7579 9.3919 6.5394 H 0 0 0 0 0 0 -4.7317 5.8102 5.5184 H 0 0 0 0 0 0 -4.6718 4.3679 6.5253 H 0 0 0 0 0 0 -2.3362 3.2257 3.2179 H 0 0 0 0 0 0 -4.9533 0.5943 3.4023 H 0 0 0 0 0 0 -4.5141 -1.7466 2.7530 H 0 0 0 0 0 0 -2.2203 -2.4534 2.0955 H 0 0 0 0 0 0 -0.3755 -0.8355 2.0844 H 0 0 0 0 0 0 1.0696 0.6804 3.2263 H 0 0 0 0 0 0 1.3814 2.3064 2.6307 H 0 0 0 0 0 0 0.8437 1.0679 1.5026 H 0 0 0 0 0 0 -1.7765 3.1230 8.5081 H 0 0 0 0 0 0 -2.9852 2.9681 7.2715 H 0 0 0 0 0 0 -1.0854 3.1511 5.5165 H 0 0 0 0 0 0 0.0490 3.0722 6.8340 H 0 0 0 0 0 0 -0.2753 0.8305 5.8058 H 0 0 0 0 0 0 -0.8438 0.8055 7.4739 H 0 0 0 0 0 0 -1.9998 0.8943 6.1430 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 3 38 1 0 0 0 3 39 1 0 0 0 4 5 1 0 0 0 4 40 1 0 0 0 4 41 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 30 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 20 2 0 0 0 19 21 1 0 0 0 21 22 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 28 29 1 0 0 0 29 49 1 0 0 0 29 50 1 0 0 0 29 51 1 0 0 0 30 31 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 31 32 1 0 0 0 31 54 1 0 0 0 31 55 1 0 0 0 32 56 1 0 0 0 32 57 1 0 0 0 32 58 1 0 0 0 M END > ZINC04622536 > -39.1294 > 8.83937e-05 > 1 > ZINC04622536-1415 $$$$ ZINC04622664 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -2.0903 2.3690 8.6350 C 0 0 0 0 0 0 -2.9492 2.6732 7.4023 C 0 0 0 0 0 0 -2.5817 1.7950 6.1988 C 0 0 0 0 0 0 -3.4440 2.1047 4.9629 C 0 0 0 0 0 0 -3.0656 1.2679 3.8182 N 0 0 0 0 0 0 -2.0552 1.7382 2.9366 C 0 0 0 0 0 0 -1.6983 0.9717 1.8802 C 0 0 0 0 0 0 -2.3165 -0.3292 1.6158 C 0 0 0 0 0 0 -2.0057 -1.0479 0.6689 O 0 0 0 0 0 0 -3.2582 -0.6674 2.5157 N 0 0 0 0 0 0 -3.7129 -1.5538 2.3798 H 0 0 0 0 0 0 -3.6623 0.0530 3.5947 C 0 0 0 0 0 0 -4.5371 -0.4056 4.3273 O 0 0 0 0 0 0 -0.7043 1.6574 1.1834 N 0 0 0 0 0 0 -0.5222 2.8028 1.8953 C 0 0 0 0 0 0 -1.3133 2.9111 2.9684 N 0 0 0 0 0 0 0.4696 3.8619 1.5244 C 0 0 0 0 0 0 -0.1758 4.8736 0.1583 S 0 0 0 0 0 0 1.1935 5.9675 -0.0358 C 0 0 0 0 0 0 2.4013 5.8461 0.5236 N 0 0 0 0 0 0 3.1921 6.9082 0.1105 N 0 0 0 0 0 0 2.4493 7.6643 -0.6998 C 0 0 0 0 0 0 1.1714 7.0880 -0.8120 N 0 0 0 0 0 0 0.1738 7.6251 -1.5752 C 0 0 0 0 0 0 0.4209 8.7875 -2.2727 C 0 0 0 0 0 0 1.6920 9.4104 -2.1951 C 0 0 0 0 0 0 2.6923 8.8613 -1.4230 C 0 0 0 0 0 0 -0.0235 1.2297 -0.0344 C 0 0 0 0 0 0 -0.8826 1.4704 -1.2866 C 0 0 0 0 0 0 -0.1663 1.0559 -2.5766 C 0 0 0 0 0 0 -2.3725 3.0071 9.4728 H 0 0 0 0 0 0 -2.2088 1.3326 8.9527 H 0 0 0 0 0 0 -1.0327 2.5386 8.4305 H 0 0 0 0 0 0 -2.8357 3.7249 7.1354 H 0 0 0 0 0 0 -4.0013 2.5302 7.6523 H 0 0 0 0 0 0 -2.6944 0.7442 6.4702 H 0 0 0 0 0 0 -1.5287 1.9415 5.9521 H 0 0 0 0 0 0 -3.3380 3.1563 4.6922 H 0 0 0 0 0 0 -4.5013 1.9735 5.2006 H 0 0 0 0 0 0 0.6501 4.5008 2.3898 H 0 0 0 0 0 0 1.4241 3.4073 1.2614 H 0 0 0 0 0 0 -0.7729 7.0946 -1.5849 H 0 0 0 0 0 0 -0.3634 9.2285 -2.8840 H 0 0 0 0 0 0 1.8821 10.3275 -2.7465 H 0 0 0 0 0 0 3.6715 9.3198 -1.3483 H 0 0 0 0 0 0 0.2278 0.1726 0.0582 H 0 0 0 0 0 0 0.9271 1.7523 -0.1291 H 0 0 0 0 0 0 -1.8191 0.9177 -1.2059 H 0 0 0 0 0 0 -1.1570 2.5234 -1.3516 H 0 0 0 0 0 0 0.7570 1.6192 -2.7156 H 0 0 0 0 0 0 0.0853 -0.0053 -2.5630 H 0 0 0 0 0 0 -0.7985 1.2346 -3.4467 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 28 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 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 30 52 1 0 0 0 M END > ZINC04622664 > -1.63711 > 7.2849e-05 > 1 > ZINC04622664-1416 $$$$ ZINC04622773 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 5.9865 10.4683 -5.3664 C 0 0 0 0 0 0 6.4071 9.0599 -4.9316 C 0 0 0 0 0 0 6.3770 8.8818 -3.4077 C 0 0 0 0 0 0 6.7980 7.4666 -2.9753 C 0 0 0 0 0 0 6.7455 7.3106 -1.5169 N 0 0 0 0 0 0 5.5311 6.8735 -0.9229 C 0 0 0 0 0 0 5.4742 6.7299 0.4213 C 0 0 0 0 0 0 6.6222 7.0105 1.2862 C 0 0 0 0 0 0 6.5925 6.8907 2.5083 O 0 0 0 0 0 0 7.7135 7.4171 0.6120 N 0 0 0 0 0 0 8.5303 7.6254 1.1605 H 0 0 0 0 0 0 7.8369 7.5838 -0.7310 C 0 0 0 0 0 0 8.9089 7.9721 -1.1907 O 0 0 0 0 0 0 4.1898 6.2921 0.7399 N 0 0 0 0 0 0 3.5517 6.2153 -0.4586 C 0 0 0 0 0 0 4.3122 6.5510 -1.5058 N 0 0 0 0 0 0 2.1253 5.7841 -0.6094 C 0 0 0 0 0 0 2.0968 4.3736 -0.4472 O 0 0 0 0 0 0 1.2528 3.8101 0.4286 C 0 0 0 0 0 0 0.4465 4.4414 1.1118 O 0 0 0 0 0 0 1.4156 2.3304 0.5141 C 0 0 0 0 0 0 0.6200 1.5893 1.4112 C 0 0 0 0 0 0 0.7773 0.1907 1.5033 C 0 0 0 0 0 0 1.6908 -0.4740 0.7383 N 0 3 0 0 0 0 2.4704 0.2253 -0.1365 C 0 0 0 0 0 0 2.3553 1.6251 -0.2695 C 0 0 0 0 0 0 1.8167 -1.7464 0.8410 O 0 5 0 0 0 0 3.6610 5.9795 2.0623 C 0 0 0 0 0 0 4.0937 4.5794 2.5287 C 0 0 0 0 0 0 3.3919 4.1487 3.8212 C 0 0 0 0 0 0 6.0173 10.5655 -6.4520 H 0 0 0 0 0 0 4.9704 10.6950 -5.0420 H 0 0 0 0 0 0 6.6497 11.2256 -4.9471 H 0 0 0 0 0 0 7.4112 8.8531 -5.3046 H 0 0 0 0 0 0 5.7478 8.3271 -5.3989 H 0 0 0 0 0 0 5.3715 9.0905 -3.0388 H 0 0 0 0 0 0 7.0370 9.6175 -2.9452 H 0 0 0 0 0 0 7.7991 7.2430 -3.3487 H 0 0 0 0 0 0 6.1452 6.7276 -3.4420 H 0 0 0 0 0 0 1.7749 6.0382 -1.6100 H 0 0 0 0 0 0 1.5031 6.3297 0.1006 H 0 0 0 0 0 0 -0.1115 2.0883 2.0320 H 0 0 0 0 0 0 0.2106 -0.4505 2.1625 H 0 0 0 0 0 0 3.1600 -0.3912 -0.6943 H 0 0 0 0 0 0 2.9935 2.1396 -0.9738 H 0 0 0 0 0 0 3.9985 6.7384 2.7693 H 0 0 0 0 0 0 2.5745 6.0564 2.0469 H 0 0 0 0 0 0 3.8893 3.8435 1.7511 H 0 0 0 0 0 0 5.1733 4.5601 2.6828 H 0 0 0 0 0 0 3.7217 3.1564 4.1303 H 0 0 0 0 0 0 3.6104 4.8389 4.6369 H 0 0 0 0 0 0 2.3096 4.1121 3.6918 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 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 12 1 0 0 0 5 6 1 0 0 0 6 16 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 14 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 11 1 0 0 0 10 12 1 0 0 0 12 13 2 0 0 0 14 15 1 0 0 0 14 28 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 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 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 30 52 1 0 0 0 M CHG 2 24 1 27 -1 M END > ZINC04622773 > -23.2081 > 7.86889e-05 > 1 > ZINC04622773-1417 $$$$ ZINC04622972 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 -0.0140 1.3918 0.5211 C 0 0 0 0 0 0 -0.0644 -0.1263 0.3001 C 0 0 0 0 0 0 0.3527 -0.8739 1.5774 C 0 0 0 0 0 0 0.7758 -0.5214 -0.9382 C 0 0 0 0 0 0 0.7605 -1.9452 -1.2516 N 0 0 0 0 0 0 1.7783 -2.8393 -0.8988 C 0 0 0 0 0 0 1.7418 -4.1705 -1.2534 C 0 0 0 0 0 0 0.5893 -4.6786 -2.0215 C 0 0 0 0 0 0 0.4811 -5.8368 -2.4356 O 0 0 0 0 0 0 -0.4279 -3.7484 -2.3067 N 0 0 0 0 0 0 -0.3811 -2.3912 -1.9582 C 0 0 0 0 0 0 -1.2925 -1.6180 -2.2652 O 0 0 0 0 0 0 -1.5736 -4.2366 -3.0546 C 0 0 0 0 0 0 2.8454 -5.1062 -0.8325 C 0 0 0 0 0 0 3.9995 -4.7231 -0.6032 O 0 0 0 0 0 0 2.5426 -6.5996 -0.6422 C 0 0 0 0 0 0 3.7330 -7.4391 0.4547 S 0 0 0 0 0 0 3.0760 -9.0705 0.3679 C 0 0 0 0 0 0 1.8962 -9.3449 -0.1872 N 0 0 0 0 0 0 1.7931 -10.7095 -0.0145 C 0 0 0 0 0 0 0.7668 -11.6023 -0.3885 C 0 0 0 0 0 0 0.8762 -12.9791 -0.0976 C 0 0 0 0 0 0 2.0131 -13.4790 0.5720 C 0 0 0 0 0 0 3.0501 -12.6044 0.9542 C 0 0 0 0 0 0 2.9340 -11.2327 0.6580 C 0 0 0 0 0 0 3.7451 -10.1279 0.8851 N 0 0 0 0 0 0 5.0373 -10.1267 1.5511 C 0 0 0 0 0 0 4.9022 -9.8045 3.0431 C 0 0 0 0 0 0 6.1824 -9.9086 3.6395 O 0 0 0 0 0 0 6.1663 -9.5974 5.0223 C 0 0 0 0 0 0 2.8125 -2.3047 -0.1340 N 0 0 0 0 0 0 0.9996 1.7311 0.7362 H 0 0 0 0 0 0 -0.3645 1.9281 -0.3616 H 0 0 0 0 0 0 -0.6491 1.6901 1.3558 H 0 0 0 0 0 0 -1.1060 -0.3831 0.1005 H 0 0 0 0 0 0 1.3917 -0.6716 1.8379 H 0 0 0 0 0 0 -0.2649 -0.5763 2.4253 H 0 0 0 0 0 0 0.2415 -1.9524 1.4638 H 0 0 0 0 0 0 0.4387 0.0071 -1.8330 H 0 0 0 0 0 0 1.8136 -0.2124 -0.8329 H 0 0 0 0 0 0 -1.2481 -4.3594 -4.0885 H 0 0 0 0 0 0 -1.8865 -5.1876 -2.6196 H 0 0 0 0 0 0 -2.4111 -3.5420 -2.9897 H 0 0 0 0 0 0 1.5428 -6.7183 -0.2246 H 0 0 0 0 0 0 2.5543 -7.0929 -1.6142 H 0 0 0 0 0 0 -0.1020 -11.2168 -0.8999 H 0 0 0 0 0 0 0.0836 -13.6550 -0.3895 H 0 0 0 0 0 0 2.0876 -14.5364 0.7908 H 0 0 0 0 0 0 3.9225 -12.9808 1.4669 H 0 0 0 0 0 0 5.4996 -11.1052 1.4204 H 0 0 0 0 0 0 5.6974 -9.4093 1.0623 H 0 0 0 0 0 0 4.5020 -8.7983 3.1790 H 0 0 0 0 0 0 4.2126 -10.5034 3.5199 H 0 0 0 0 0 0 7.1718 -9.6953 5.4316 H 0 0 0 0 0 0 5.8331 -8.5728 5.1930 H 0 0 0 0 0 0 5.5122 -10.2748 5.5729 H 0 0 0 0 0 0 2.8919 -1.3171 0.0554 H 0 0 0 0 0 0 3.6601 -2.8533 0.0039 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 35 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 39 1 0 0 0 4 40 1 0 0 0 5 11 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 14 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 41 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 16 45 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 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 26 27 1 0 0 0 27 28 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 29 30 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 31 58 1 0 0 0 M END > ZINC04622972 > 29.1671 > 6.75718e-05 > 1 > ZINC04622972-1418 $$$$ ZINC04628438 3D Structure written by MMmdl. 53 54 0 0 1 0 999 V2000 5.8000 2.5240 0.1779 C 0 0 0 0 0 0 4.6150 1.8545 -0.5221 C 0 0 0 0 0 0 3.4143 2.4844 -0.1023 O 0 0 0 0 0 0 2.2437 2.1082 -0.6422 C 0 0 0 0 0 0 2.1082 1.1985 -1.4640 O 0 0 0 0 0 0 1.0410 2.9026 -0.0911 C 0 0 0 0 0 0 -0.2577 2.1860 -0.3772 C 0 0 0 0 0 0 -2.3826 1.1245 0.3251 C 0 0 2 0 0 0 -2.1229 0.2067 -0.2062 H 0 0 0 0 0 0 -3.4720 1.9159 -0.4370 C 0 0 0 0 0 0 -3.1321 2.2589 -1.8539 C 0 0 0 0 0 0 -2.9390 3.5082 -2.3328 C 0 0 0 0 0 0 -2.5540 3.4356 -3.6547 N 0 0 0 0 0 0 -2.3798 4.2565 -4.2228 H 0 0 0 0 0 0 -2.4965 2.1346 -4.1056 C 0 0 0 0 0 0 -2.8686 1.3535 -2.9695 C 0 0 0 0 0 0 -2.9004 -0.0514 -3.1403 C 0 0 0 0 0 0 -2.5725 -0.6451 -4.3767 C 0 0 0 0 0 0 -2.2059 0.1553 -5.4761 C 0 0 0 0 0 0 -2.1686 1.5551 -5.3432 C 0 0 0 0 0 0 -2.8268 0.7786 1.7516 C 0 0 0 0 0 0 -2.2499 1.2263 2.7465 O 0 0 0 0 0 0 -3.8748 -0.0448 1.7524 O 0 0 0 0 0 0 -4.4292 -0.4666 2.9885 C 0 0 0 0 0 0 1.0454 4.3200 -0.7024 C 0 0 0 0 0 0 0.2177 4.6779 -1.5435 O 0 0 0 0 0 0 2.0019 5.1100 -0.1879 O 0 0 0 0 0 0 2.1441 6.4402 -0.6619 C 0 0 0 0 0 0 3.3513 7.0863 0.0219 C 0 0 0 0 0 0 6.7399 2.0629 -0.1273 H 0 0 0 0 0 0 5.8563 3.5847 -0.0683 H 0 0 0 0 0 0 5.7230 2.4328 1.2616 H 0 0 0 0 0 0 4.5831 0.7914 -0.2783 H 0 0 0 0 0 0 4.7236 1.9398 -1.6046 H 0 0 0 0 0 0 -0.4696 1.9277 -1.4132 H 0 0 0 0 0 0 1.1689 3.0034 0.9865 H 0 0 0 0 0 0 -4.3966 1.3368 -0.4706 H 0 0 0 0 0 0 -3.7169 2.8340 0.0999 H 0 0 0 0 0 0 -3.0467 4.4159 -1.7543 H 0 0 0 0 0 0 -3.1936 -0.6841 -2.3160 H 0 0 0 0 0 0 -2.6109 -1.7200 -4.4869 H 0 0 0 0 0 0 -1.9616 -0.3043 -6.4235 H 0 0 0 0 0 0 -1.8946 2.1722 -6.1866 H 0 0 0 0 0 0 -4.7841 0.3864 3.5686 H 0 0 0 0 0 0 -5.2752 -1.1305 2.8097 H 0 0 0 0 0 0 -3.6922 -1.0084 3.5829 H 0 0 0 0 0 0 2.2841 6.4387 -1.7442 H 0 0 0 0 0 0 1.2387 7.0106 -0.4488 H 0 0 0 0 0 0 3.4894 8.1109 -0.3248 H 0 0 0 0 0 0 3.2240 7.1172 1.1042 H 0 0 0 0 0 0 4.2682 6.5372 -0.1944 H 0 0 0 0 0 0 -1.1339 1.8861 0.5326 N 0 3 0 0 0 0 -0.9866 2.0683 1.5322 H 0 0 0 0 0 0 1 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 5 2 0 0 0 4 6 1 0 0 0 6 25 1 0 0 0 6 36 1 0 0 0 6 7 1 0 0 0 7 35 1 0 0 0 7 52 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 8 21 1 0 0 0 8 52 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 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 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 43 1 0 0 0 21 22 2 0 0 0 21 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 28 29 1 0 0 0 28 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 52 53 1 0 0 0 M CHG 1 52 1 M END > ZINC04628438 > 8_R_52_21_10_9 > 2.62596 > 0.000112748 > 1 > 8_R_52_21_10_9 > 8_R_52_21_10_9 > ZINC04628438-1419 $$$$ ZINC04629396 3D Structure written by MMmdl. 55 56 0 0 1 0 999 V2000 -11.2065 -7.0270 -4.9896 C 0 0 0 0 0 0 -10.2974 -6.1430 -5.8709 C 0 0 1 0 0 0 -9.0067 -6.8889 -6.3038 C 0 0 0 0 0 0 -9.2975 -8.0665 -7.2406 C 0 0 0 0 0 0 -10.3416 -7.6662 -8.2532 C 0 0 0 0 0 0 -11.1157 -6.5778 -8.1025 C 0 0 0 0 0 0 -11.0813 -5.7431 -7.0074 O 0 0 0 0 0 0 -9.9208 -4.8904 -5.1101 C 0 0 0 0 0 0 -9.2646 -4.9226 -4.0050 N 0 0 0 0 0 0 -8.9825 -3.7368 -3.4128 N 0 0 0 0 0 0 -8.2775 -3.6189 -2.2781 C 0 0 0 0 0 0 -7.8145 -4.5761 -1.6611 O 0 0 0 0 0 0 -8.0609 -2.2031 -1.7441 C 0 0 0 0 0 0 -6.5733 -1.8075 -1.7557 C 0 0 0 0 0 0 -6.3112 -0.4518 -1.0752 C 0 0 0 0 0 0 -4.8591 -0.0033 -1.2401 C 0 0 0 0 0 0 -4.4268 0.2480 -2.3632 O 0 0 0 0 0 0 -4.1262 0.0991 -0.1217 N 0 0 0 0 0 0 -2.8282 0.4879 -0.1043 N 0 0 0 0 0 0 -2.2367 0.5234 1.0368 C 0 0 0 0 0 0 -0.7895 0.9371 1.1920 C 0 0 1 0 0 0 -0.6074 2.3866 0.6666 C 0 0 0 0 0 0 0.7893 2.9448 0.9609 C 0 0 0 0 0 0 1.2053 2.5658 2.3606 C 0 0 0 0 0 0 0.5829 1.6052 3.0652 C 0 0 0 0 0 0 -0.4554 0.8373 2.5864 O 0 0 0 0 0 0 0.1132 -0.0661 0.4417 C 0 0 0 0 0 0 -12.0899 -6.4798 -4.6590 H 0 0 0 0 0 0 -11.5581 -7.9062 -5.5282 H 0 0 0 0 0 0 -10.6822 -7.3779 -4.0996 H 0 0 0 0 0 0 -8.3510 -6.1907 -6.8273 H 0 0 0 0 0 0 -8.4444 -7.2358 -5.4349 H 0 0 0 0 0 0 -9.6614 -8.9298 -6.6828 H 0 0 0 0 0 0 -8.3853 -8.3744 -7.7525 H 0 0 0 0 0 0 -10.4544 -8.2967 -9.1237 H 0 0 0 0 0 0 -11.8665 -6.2723 -8.8171 H 0 0 0 0 0 0 -10.2325 -3.9397 -5.5454 H 0 0 0 0 0 0 -9.3219 -2.9118 -3.8824 H 0 0 0 0 0 0 -8.4441 -2.1780 -0.7236 H 0 0 0 0 0 0 -8.6485 -1.4846 -2.3164 H 0 0 0 0 0 0 -6.2184 -1.7783 -2.7880 H 0 0 0 0 0 0 -5.9814 -2.5785 -1.2582 H 0 0 0 0 0 0 -6.5789 -0.5000 -0.0194 H 0 0 0 0 0 0 -6.9419 0.3168 -1.5230 H 0 0 0 0 0 0 -4.5336 -0.1359 0.7701 H 0 0 0 0 0 0 -2.7694 0.2501 1.9490 H 0 0 0 0 0 0 -0.8114 2.4440 -0.4041 H 0 0 0 0 0 0 -1.3421 3.0343 1.1484 H 0 0 0 0 0 0 0.7911 4.0300 0.8561 H 0 0 0 0 0 0 1.5239 2.5516 0.2576 H 0 0 0 0 0 0 2.0412 3.0994 2.7904 H 0 0 0 0 0 0 0.8635 1.3204 4.0691 H 0 0 0 0 0 0 -0.0508 -1.0853 0.7931 H 0 0 0 0 0 0 1.1699 0.1557 0.5865 H 0 0 0 0 0 0 -0.0792 -0.0517 -0.6320 H 0 0 0 0 0 0 1 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 2 8 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 2 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 8 9 2 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 14 41 1 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 15 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 20 21 1 0 0 0 20 46 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 M END > ZINC04629396 > 2_S_7_8_3_1 > 21_R_26_20_22_27 > 15.1676 > 0.000100375 > 1 > 2_S_7_8_3_1 > 21_R_26_20_22_27 > 2_S_7_8_3_1 > 21_R_26_20_22_27 > ZINC04629396-1420 $$$$ ZINC04638654 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 1.8296 -2.2151 1.6883 C 0 0 0 0 0 0 0.6392 -2.1031 0.7582 C 0 0 0 0 0 0 0.8069 -2.2549 -0.6317 C 0 0 0 0 0 0 -0.3037 -2.1540 -1.4904 C 0 0 0 0 0 0 -1.5914 -1.8877 -0.9806 C 0 0 0 0 0 0 -1.7604 -1.7397 0.4233 C 0 0 0 0 0 0 -0.6424 -1.8429 1.2818 C 0 0 0 0 0 0 -3.0379 -1.4264 0.9430 N 0 0 0 0 0 0 -3.6636 -2.0074 1.9749 C 0 0 0 0 0 0 -3.1553 -2.8574 2.7018 O 0 0 0 0 0 0 -5.1003 -1.5629 2.2211 C 0 0 0 0 0 0 -6.1151 -2.6129 1.7244 C 0 0 1 0 0 0 -5.9148 -3.5894 2.1678 H 0 0 0 0 0 0 -7.5380 -2.2104 2.0364 C 0 0 0 0 0 0 -8.3936 -2.0204 1.1323 N 0 0 0 0 0 0 -7.8400 -2.2614 -0.1706 C 0 0 0 0 0 0 -8.4797 -2.1242 -1.2615 N 0 0 0 0 0 0 -7.7538 -2.3983 -2.4625 N 0 0 0 0 0 0 -8.2726 -1.9671 -3.5436 C 0 0 0 0 0 0 -9.5713 -1.1641 -3.7002 C 0 0 0 0 0 0 -9.3557 0.1149 -4.5329 C 0 0 0 0 0 0 -8.6976 -0.1817 -5.8903 C 0 0 0 0 0 0 -7.3811 -0.9500 -5.6934 C 0 0 0 0 0 0 -7.5883 -2.2383 -4.8746 C 0 0 0 0 0 0 -6.1138 -2.7665 -0.0703 S 0 0 0 0 0 0 -7.8585 -2.0516 3.3558 O 0 0 0 0 0 0 -2.6369 -1.8821 -1.8814 O 0 0 0 0 0 0 -3.4378 -0.8102 -2.0540 C 0 0 0 0 0 0 -3.4166 0.2309 -1.3972 O 0 0 0 0 0 0 -4.4641 -1.0254 -3.1538 C 0 0 0 0 0 0 2.2505 -1.2283 1.8822 H 0 0 0 0 0 0 1.5352 -2.6563 2.6413 H 0 0 0 0 0 0 2.6087 -2.8429 1.2551 H 0 0 0 0 0 0 1.7846 -2.4576 -1.0448 H 0 0 0 0 0 0 -0.1676 -2.2910 -2.5529 H 0 0 0 0 0 0 -0.7687 -1.7206 2.3483 H 0 0 0 0 0 0 -3.5751 -0.7859 0.3726 H 0 0 0 0 0 0 -5.2139 -1.4141 3.2958 H 0 0 0 0 0 0 -5.2870 -0.5938 1.7561 H 0 0 0 0 0 0 -10.3079 -1.8037 -4.1863 H 0 0 0 0 0 0 -10.0038 -0.8875 -2.7396 H 0 0 0 0 0 0 -8.7303 0.8089 -3.9689 H 0 0 0 0 0 0 -10.3100 0.6201 -4.6852 H 0 0 0 0 0 0 -8.5121 0.7492 -6.4279 H 0 0 0 0 0 0 -9.3783 -0.7667 -6.5107 H 0 0 0 0 0 0 -6.6592 -0.3084 -5.1859 H 0 0 0 0 0 0 -6.9447 -1.1942 -6.6624 H 0 0 0 0 0 0 -6.6298 -2.7295 -4.7033 H 0 0 0 0 0 0 -8.1998 -2.9445 -5.4367 H 0 0 0 0 0 0 -8.7743 -1.8176 3.3315 H 0 0 0 0 0 0 -4.0073 -0.8789 -4.1317 H 0 0 0 0 0 0 -4.8668 -2.0369 -3.1010 H 0 0 0 0 0 0 -5.2897 -0.3226 -3.0429 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 27 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 12 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 25 1 0 0 0 12 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 2 0 0 0 16 25 1 0 0 0 17 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 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 1 0 0 0 22 44 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 48 1 0 0 0 24 49 1 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 30 51 1 0 0 0 30 52 1 0 0 0 30 53 1 0 0 0 M END > ZINC04638654 > 12_S_25_14_11_13 > -23.4897 > 7.469e-05 > 1 > 12_S_25_14_11_13 > 12_S_25_14_11_13 > ZINC04638654-1421 $$$$ ZINC04638689 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 3.1239 -2.7289 -0.3467 C 0 0 0 0 0 0 3.1916 -1.7619 -1.5354 C 0 0 0 0 0 0 2.3089 -2.2035 -2.6957 C 0 0 0 0 0 0 2.8960 -2.9259 -3.7565 C 0 0 0 0 0 0 2.1208 -3.3397 -4.8553 C 0 0 0 0 0 0 0.7484 -3.0364 -4.8987 C 0 0 0 0 0 0 0.1515 -2.3213 -3.8440 C 0 0 0 0 0 0 0.9252 -1.8931 -2.7390 C 0 0 0 0 0 0 0.3493 -1.2084 -1.6364 N 0 0 0 0 0 0 -0.6893 -0.3563 -1.6264 C 0 0 0 0 0 0 -1.3517 -0.0478 -2.6137 O 0 0 0 0 0 0 -1.0313 0.2694 -0.2791 C 0 0 0 0 0 0 -0.6196 1.7541 -0.2200 C 0 0 1 0 0 0 -1.0187 2.3062 -1.0723 H 0 0 0 0 0 0 -1.0807 2.4193 1.0565 C 0 0 0 0 0 0 -0.2717 2.9216 1.8800 N 0 0 0 0 0 0 1.0845 2.7890 1.4271 C 0 0 0 0 0 0 2.1014 3.1968 2.0731 N 0 0 0 0 0 0 3.3726 2.9586 1.4648 N 0 0 0 0 0 0 4.3720 3.5401 1.9997 C 0 0 0 0 0 0 4.3688 4.4580 3.2303 C 0 0 0 0 0 0 5.4179 4.0245 4.2729 C 0 0 0 0 0 0 6.8213 3.8878 3.6608 C 0 0 0 0 0 0 6.7929 2.9253 2.4630 C 0 0 0 0 0 0 5.7603 3.3586 1.4053 C 0 0 0 0 0 0 1.1687 1.9554 -0.1689 S 0 0 0 0 0 0 -2.4282 2.4475 1.2853 O 0 0 0 0 0 0 3.7687 -2.3919 0.4654 H 0 0 0 0 0 0 2.1110 -2.8154 0.0460 H 0 0 0 0 0 0 3.4520 -3.7272 -0.6381 H 0 0 0 0 0 0 4.2234 -1.6872 -1.8815 H 0 0 0 0 0 0 2.9201 -0.7524 -1.2238 H 0 0 0 0 0 0 3.9492 -3.1653 -3.7335 H 0 0 0 0 0 0 2.5786 -3.8902 -5.6646 H 0 0 0 0 0 0 0.1490 -3.3549 -5.7391 H 0 0 0 0 0 0 -0.9076 -2.1149 -3.8949 H 0 0 0 0 0 0 0.8603 -1.2918 -0.7729 H 0 0 0 0 0 0 -0.5767 -0.2922 0.5379 H 0 0 0 0 0 0 -2.1107 0.1774 -0.1501 H 0 0 0 0 0 0 4.5772 5.4738 2.8949 H 0 0 0 0 0 0 3.3929 4.4965 3.7123 H 0 0 0 0 0 0 5.1167 3.0705 4.7089 H 0 0 0 0 0 0 5.4388 4.7414 5.0943 H 0 0 0 0 0 0 7.5248 3.5293 4.4135 H 0 0 0 0 0 0 7.1822 4.8666 3.3411 H 0 0 0 0 0 0 6.5542 1.9187 2.8105 H 0 0 0 0 0 0 7.7831 2.8656 2.0101 H 0 0 0 0 0 0 5.7222 2.6224 0.6012 H 0 0 0 0 0 0 6.0643 4.3004 0.9482 H 0 0 0 0 0 0 -2.5010 2.9115 2.1059 H 0 0 0 0 0 0 1 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 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 13 26 1 0 0 0 13 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 2 0 0 0 17 26 1 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 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 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 27 50 1 0 0 0 M END > ZINC04638689 > 13_S_26_15_12_14 > -12.2032 > 9.78753e-05 > 1 > 13_S_26_15_12_14 > 13_S_26_15_12_14 > ZINC04638689-1422 $$$$