ZINC04617939 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.2436 -0.8904 0.5337 C 0 0 0 0 0 0 -4.9880 0.3832 0.0017 C 0 0 0 0 0 0 -3.6536 0.7795 -0.1952 C 0 0 0 0 0 0 -2.6262 -0.1336 0.1560 C 0 0 0 0 0 0 -2.8730 -1.3615 0.6690 N 0 0 0 0 0 0 -4.1597 -1.7218 0.8498 C 0 0 0 0 0 0 -1.1948 0.1629 -0.0021 C 0 0 0 0 0 0 -0.2613 -0.7439 0.3489 N 0 0 0 0 0 0 0.9833 -0.2093 0.0972 C 0 0 0 0 0 0 2.3076 -0.6702 0.2543 C 0 0 0 0 0 0 3.3792 0.1793 -0.1231 C 0 0 0 0 0 0 3.0971 1.4644 -0.6465 C 0 0 0 0 0 0 1.7644 1.9032 -0.7943 C 0 0 0 0 0 0 0.6824 1.0793 -0.4272 C 0 0 0 0 0 0 -0.6750 1.3004 -0.4846 N 0 0 0 0 0 0 4.8177 -0.2699 0.0265 C 0 0 0 0 0 0 -3.3975 2.0196 -0.7134 O 0 0 0 0 0 0 5.1020 -0.4800 1.4703 N 0 3 0 0 0 0 5.0438 -1.4417 -0.8598 N 0 3 0 0 0 0 -6.2592 -1.2224 0.6962 H 0 0 0 0 0 0 -5.8027 1.0465 -0.2517 H 0 0 0 0 0 0 -4.3288 -2.7064 1.2605 H 0 0 0 0 0 0 -0.6043 -1.6233 0.7205 H 0 0 0 0 0 0 2.4253 -1.6641 0.6617 H 0 0 0 0 0 0 3.8800 2.1509 -0.9493 H 0 0 0 0 0 0 1.5380 2.8850 -1.1939 H 0 0 0 0 0 0 5.4770 0.5300 -0.3202 H 0 0 0 0 0 0 -2.4620 2.1849 -0.8050 H 0 0 0 0 0 0 4.4872 -1.1597 1.8977 H 0 0 0 0 0 0 6.0688 -0.6983 1.6757 H 0 0 0 0 0 0 4.8970 0.3980 1.9379 H 0 0 0 0 0 0 4.8036 -1.1452 -1.8010 H 0 0 0 0 0 0 6.0047 -1.7583 -0.8925 H 0 0 0 0 0 0 4.4234 -2.2142 -0.6569 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 22 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 23 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 12 13 2 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M CHG 2 18 1 19 1 M END > ZINC04617939 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 37.9888 > 0.000131449 > 1 $$$$ ZINC04617938 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.8802 -1.1789 -0.1320 C 0 0 0 0 0 0 -5.4625 0.0725 -0.3994 C 0 0 0 0 0 0 -4.6450 1.2054 -0.5584 C 0 0 0 0 0 0 -3.2455 1.0944 -0.4501 C 0 0 0 0 0 0 -2.6416 -0.1653 -0.1724 C 0 0 0 0 0 0 -3.4810 -1.2953 -0.0188 C 0 0 0 0 0 0 -1.1841 -0.3297 -0.0232 C 0 0 0 0 0 0 -0.6061 -1.4150 0.5399 N 0 0 0 0 0 0 0.7630 -1.2391 0.5235 C 0 0 0 0 0 0 1.8729 -1.9884 0.9503 C 0 0 0 0 0 0 3.1710 -1.4680 0.7643 C 0 0 0 0 0 0 3.3537 -0.2029 0.1539 C 0 0 0 0 0 0 2.2247 0.5408 -0.2717 C 0 0 0 0 0 0 0.9210 0.0286 -0.0901 C 0 0 0 0 0 0 -0.2869 0.5885 -0.4241 N 0 0 0 0 0 0 4.7439 0.3575 -0.0438 C 0 0 0 0 0 0 -2.4989 2.2242 -0.6217 O 0 0 0 0 0 0 4.9873 0.5023 -1.5033 N 0 3 0 0 0 0 4.8644 1.6035 0.7584 N 0 3 0 0 0 0 -5.5115 -2.0491 -0.0151 H 0 0 0 0 0 0 -6.5361 0.1656 -0.4862 H 0 0 0 0 0 0 -5.0956 2.1656 -0.7675 H 0 0 0 0 0 0 -3.0678 -2.2715 0.1792 H 0 0 0 0 0 0 -1.1403 -2.1863 0.9144 H 0 0 0 0 0 0 1.7216 -2.9550 1.4172 H 0 0 0 0 0 0 4.0045 -2.0729 1.1061 H 0 0 0 0 0 0 2.2602 1.5113 -0.7450 H 0 0 0 0 0 0 5.4757 -0.3561 0.3434 H 0 0 0 0 0 0 -1.5774 1.9829 -0.6291 H 0 0 0 0 0 0 5.9239 0.8025 -1.7418 H 0 0 0 0 0 0 4.8619 -0.4180 -1.9137 H 0 0 0 0 0 0 4.3011 1.0910 -1.9574 H 0 0 0 0 0 0 4.6643 1.3521 1.7217 H 0 0 0 0 0 0 5.7885 2.0163 0.7512 H 0 0 0 0 0 0 4.1668 2.2945 0.5145 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 17 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 23 1 0 0 0 7 15 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 24 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 12 16 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 16 18 1 0 0 0 16 19 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 2 18 1 19 1 M END > ZINC04617938 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 61.0359 > 0.000135694 > 1 $$$$ ZINC04617937 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.9031 0.1085 -0.8212 C 0 0 0 0 0 0 3.4716 -0.0046 -1.0122 C 0 0 0 0 0 0 2.5835 0.3185 -0.0363 C 0 0 0 0 0 0 3.1094 0.8024 1.2645 C 0 0 0 0 0 0 4.4528 0.8852 1.3789 N 0 0 0 0 0 0 5.3508 0.5482 0.3633 C 0 0 0 0 0 0 2.3955 1.1231 2.2185 O 0 0 0 0 0 0 1.1319 0.1836 -0.2860 C 0 0 0 0 0 0 0.1918 0.4848 0.6331 N 0 0 0 0 0 0 -1.0440 0.2440 0.0701 C 0 0 0 0 0 0 -2.3728 0.3667 0.5265 C 0 0 0 0 0 0 -3.4336 0.0195 -0.3480 C 0 0 0 0 0 0 -3.1384 -0.4408 -1.6541 C 0 0 0 0 0 0 -1.8011 -0.5554 -2.0887 C 0 0 0 0 0 0 -0.7284 -0.2170 -1.2400 C 0 0 0 0 0 0 0.6317 -0.2500 -1.4492 N 0 0 0 0 0 0 -4.8737 0.1359 0.1006 C 0 0 0 0 0 0 -5.0924 -0.8049 1.2302 N 0 3 0 0 0 0 -5.1661 1.5665 0.3779 N 0 3 0 0 0 0 5.5922 -0.1547 -1.6131 H 0 0 0 0 0 0 3.1147 -0.3594 -1.9686 H 0 0 0 0 0 0 4.8342 1.2118 2.2547 H 0 0 0 0 0 0 6.3953 0.6716 0.6164 H 0 0 0 0 0 0 0.4844 0.8227 1.5481 H 0 0 0 0 0 0 -2.4998 0.7262 1.5375 H 0 0 0 0 0 0 -3.9134 -0.7184 -2.3596 H 0 0 0 0 0 0 -1.5594 -0.9060 -3.0852 H 0 0 0 0 0 0 -5.5279 -0.1782 -0.7167 H 0 0 0 0 0 0 -6.0523 -0.8601 1.5461 H 0 0 0 0 0 0 -4.8435 -1.7290 0.8901 H 0 0 0 0 0 0 -4.4715 -0.6327 2.0097 H 0 0 0 0 0 0 -4.9617 2.0752 -0.4771 H 0 0 0 0 0 0 -6.1336 1.7572 0.6055 H 0 0 0 0 0 0 -4.5522 1.9639 1.0765 H 0 0 0 0 0 0 1 2 1 0 0 0 1 6 2 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 7 2 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 8 16 2 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 24 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 28 1 0 0 0 18 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M CHG 2 18 1 19 1 M END > ZINC04617937 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 70.8507 > 0.000102177 > 1 $$$$ ZINC03834158 3D Structure written by MMmdl. 32 33 0 0 1 0 999 V2000 -6.1169 0.3592 0.1752 C 0 0 0 0 0 0 -4.6847 0.8941 0.1348 C 0 0 0 0 0 0 -3.8013 -0.2052 -0.0346 O 0 0 0 0 0 0 -2.4655 0.1032 -0.0961 C 0 0 0 0 0 0 -1.5649 -0.8847 -0.2614 C 0 0 0 0 0 0 -0.1383 -0.5506 -0.3240 C 0 0 0 0 0 0 0.8607 -1.5347 -0.5093 C 0 0 0 0 0 0 2.2197 -1.1711 -0.5657 C 0 0 0 0 0 0 2.5836 0.1841 -0.4258 C 0 0 0 0 0 0 1.5966 1.1734 -0.2592 C 0 0 0 0 0 0 0.2330 0.8067 -0.2026 C 0 0 0 0 0 0 -0.8099 1.8607 -0.0188 C 0 0 0 0 0 0 -0.5185 3.0497 0.0947 O 0 0 0 0 0 0 -2.1102 1.4333 0.0204 O 0 0 0 0 0 0 3.9664 0.5889 -0.4966 N 0 3 0 0 0 0 4.9465 0.0197 0.2343 C 0 0 0 0 0 0 4.7018 -0.8974 1.1751 N 0 0 0 0 0 0 6.2113 0.3921 0.0292 N 0 0 0 0 0 0 -2.0813 -2.5305 -0.3921 Cl 0 0 0 0 0 0 -6.8340 1.1701 0.3043 H 0 0 0 0 0 0 -6.3653 -0.1632 -0.7490 H 0 0 0 0 0 0 -6.2502 -0.3403 1.0007 H 0 0 0 0 0 0 -4.4620 1.4235 1.0629 H 0 0 0 0 0 0 -4.5777 1.6007 -0.6901 H 0 0 0 0 0 0 0.5906 -2.5758 -0.6227 H 0 0 0 0 0 0 2.9619 -1.9383 -0.7388 H 0 0 0 0 0 0 1.8702 2.2164 -0.1677 H 0 0 0 0 0 0 4.1676 1.4952 -0.8970 H 0 0 0 0 0 0 3.7442 -1.1602 1.3780 H 0 0 0 0 0 0 5.4232 -1.3397 1.7276 H 0 0 0 0 0 0 6.4617 1.0312 -0.7154 H 0 0 0 0 0 0 6.9798 0.0206 0.5713 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 4 14 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 10 2 0 0 0 9 15 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 14 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 M CHG 1 15 1 M END > ZINC03834158 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 8.55352 > 8.44594e-05 > 1 $$$$ ZINC03834160 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.0069 0.1872 0.1698 C 0 3 0 0 0 0 -3.5210 0.1451 -0.0119 C 0 0 0 0 0 0 -2.9461 0.0428 -1.3035 C 0 0 0 0 0 0 -1.5461 -0.0079 -1.4564 C 0 0 0 0 0 0 -0.7234 0.0522 -0.3188 C 0 0 0 0 0 0 -1.2626 0.1643 0.9951 C 0 0 0 0 0 0 -2.6703 0.2100 1.1191 C 0 0 0 0 0 0 -0.1670 0.2062 1.9228 C 0 0 0 0 0 0 0.9870 0.1215 1.1864 C 0 0 0 0 0 0 0.6423 0.0287 -0.1534 N 0 0 0 0 0 0 2.4141 0.1230 1.6517 C 0 0 0 0 0 0 3.4116 -0.0038 0.5108 C 0 0 0 0 0 0 3.8393 -1.2781 0.0808 C 0 0 0 0 0 0 4.7506 -1.3953 -0.9866 C 0 0 0 0 0 0 5.2371 -0.2399 -1.6281 C 0 0 0 0 0 0 4.8127 1.0333 -1.2018 C 0 0 0 0 0 0 3.9015 1.1518 -0.1344 C 0 0 0 0 0 0 -5.7311 -0.6273 -0.6650 N 0 0 0 0 0 0 -5.5015 0.9177 1.1003 N 0 0 0 0 0 0 -3.5637 0.0196 -2.1910 H 0 0 0 0 0 0 -1.0971 -0.0809 -2.4380 H 0 0 0 0 0 0 -3.0918 0.3047 2.1104 H 0 0 0 0 0 0 -0.2426 0.2908 2.9975 H 0 0 0 0 0 0 1.3515 -0.0394 -0.8744 H 0 0 0 0 0 0 2.5733 -0.6941 2.3569 H 0 0 0 0 0 0 2.6206 1.0402 2.2051 H 0 0 0 0 0 0 3.4710 -2.1698 0.5680 H 0 0 0 0 0 0 5.0817 -2.3716 -1.3111 H 0 0 0 0 0 0 5.9411 -0.3300 -2.4433 H 0 0 0 0 0 0 5.1912 1.9196 -1.6912 H 0 0 0 0 0 0 3.5810 2.1328 0.1869 H 0 0 0 0 0 0 -5.2694 -1.2570 -1.3044 H 0 0 0 0 0 0 -6.7297 -0.7538 -0.6457 H 0 0 0 0 0 0 -6.5054 0.8611 1.1520 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 21 1 0 0 0 5 10 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 19 34 1 0 0 0 M CHG 1 1 1 M END > ZINC03834160 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -4.73844 > 0.000147824 > 1 $$$$ ZINC03832368 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 7.4797 -0.0184 0.2127 C 0 3 0 0 0 0 5.9841 -0.0617 0.1343 C 0 0 0 0 0 0 5.3217 -1.2538 -0.2415 C 0 0 0 0 0 0 3.9159 -1.2967 -0.3274 C 0 0 0 0 0 0 3.1488 -0.1522 -0.0353 C 0 0 0 0 0 0 3.8021 1.0389 0.3484 C 0 0 0 0 0 0 5.2082 1.0842 0.4338 C 0 0 0 0 0 0 1.8122 -0.2258 -0.1280 N 0 0 0 0 0 0 0.8343 0.8069 0.1671 C 0 0 0 0 0 0 -0.5749 0.3220 -0.0894 C 0 0 0 0 0 0 -1.0136 0.1033 -1.4117 C 0 0 0 0 0 0 -2.3205 -0.3625 -1.6551 C 0 0 0 0 0 0 -3.1964 -0.6112 -0.5806 C 0 0 0 0 0 0 -2.7532 -0.4028 0.7432 C 0 0 0 0 0 0 -1.4468 0.0637 0.9882 C 0 0 0 0 0 0 -4.4604 -1.0744 -0.8411 O 0 0 0 0 0 0 -5.5181 -0.3560 -0.3454 C 0 0 0 0 0 0 -5.7025 1.0009 -0.6892 C 0 0 0 0 0 0 -6.8000 1.7187 -0.1744 C 0 0 0 0 0 0 -7.7197 1.0813 0.6812 C 0 0 0 0 0 0 -7.5426 -0.2746 1.0196 C 0 0 0 0 0 0 -6.4448 -0.9916 0.5046 C 0 0 0 0 0 0 8.0690 1.1468 -0.2172 N 0 0 0 0 0 0 8.1162 -1.0541 0.6216 N 0 0 0 0 0 0 5.8866 -2.1486 -0.4659 H 0 0 0 0 0 0 3.4304 -2.2190 -0.6172 H 0 0 0 0 0 0 3.2310 1.9257 0.5857 H 0 0 0 0 0 0 5.6729 2.0074 0.7486 H 0 0 0 0 0 0 1.3927 -1.1137 -0.3752 H 0 0 0 0 0 0 0.9318 1.1217 1.2074 H 0 0 0 0 0 0 1.0211 1.6841 -0.4543 H 0 0 0 0 0 0 -0.3480 0.2912 -2.2416 H 0 0 0 0 0 0 -2.6571 -0.5306 -2.6678 H 0 0 0 0 0 0 -3.4192 -0.6012 1.5705 H 0 0 0 0 0 0 -1.1193 0.2172 2.0060 H 0 0 0 0 0 0 -5.0006 1.4904 -1.3482 H 0 0 0 0 0 0 -6.9379 2.7571 -0.4386 H 0 0 0 0 0 0 -8.5633 1.6308 1.0743 H 0 0 0 0 0 0 -8.2505 -0.7660 1.6713 H 0 0 0 0 0 0 -6.3112 -2.0325 0.7603 H 0 0 0 0 0 0 7.5214 1.8975 -0.6119 H 0 0 0 0 0 0 9.0594 1.3243 -0.2635 H 0 0 0 0 0 0 9.1157 -0.9295 0.6211 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 2 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 26 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 28 1 0 0 0 8 9 1 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 43 1 0 0 0 M CHG 1 1 1 M END > ZINC03832368 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -3.83504 > 6.96043e-05 > 1 $$$$ ZINC04617940 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 6.8145 1.8652 0.1186 C 0 0 0 0 0 0 6.6048 0.9104 1.1304 C 0 0 0 0 0 0 5.4697 0.0773 1.0886 C 0 0 0 0 0 0 4.5266 0.1852 0.0410 C 0 0 0 0 0 0 4.7535 1.1476 -0.9688 C 0 0 0 0 0 0 5.8866 1.9836 -0.9324 C 0 0 0 0 0 0 3.3514 -0.7098 -0.0024 C 0 0 0 0 0 0 3.5598 -2.1026 0.0866 C 0 0 0 0 0 0 2.4827 -3.0037 0.0450 C 0 0 0 0 0 0 1.1695 -2.5188 -0.0767 C 0 0 0 0 0 0 0.9214 -1.1307 -0.1619 C 0 0 0 0 0 0 2.0220 -0.2272 -0.1314 C 0 0 0 0 0 0 1.8003 1.1206 -0.2130 O 0 0 0 0 0 0 -0.4722 -0.6688 -0.2443 C 0 0 0 0 0 0 -1.5177 -1.3596 0.2645 N 0 0 0 0 0 0 -2.6700 -0.6319 0.0328 C 0 0 0 0 0 0 -4.0368 -0.8188 0.3283 C 0 0 0 0 0 0 -4.9722 0.1675 -0.0659 C 0 0 0 0 0 0 -4.5184 1.3227 -0.7540 C 0 0 0 0 0 0 -3.1478 1.4896 -1.0398 C 0 0 0 0 0 0 -2.2002 0.5210 -0.6520 C 0 0 0 0 0 0 -0.8361 0.4877 -0.8144 N 0 0 0 0 0 0 -6.4442 -0.0080 0.2492 C 0 0 0 0 0 0 -6.8642 1.0729 1.1802 N 0 3 0 0 0 0 -7.2002 -0.0963 -1.0283 N 0 3 0 0 0 0 7.6852 2.5048 0.1481 H 0 0 0 0 0 0 7.3158 0.8164 1.9385 H 0 0 0 0 0 0 5.3219 -0.6500 1.8733 H 0 0 0 0 0 0 4.0479 1.2468 -1.7804 H 0 0 0 0 0 0 6.0440 2.7149 -1.7118 H 0 0 0 0 0 0 4.5674 -2.4849 0.1745 H 0 0 0 0 0 0 2.6718 -4.0666 0.1032 H 0 0 0 0 0 0 0.3591 -3.2296 -0.1172 H 0 0 0 0 0 0 0.9072 1.2905 -0.4987 H 0 0 0 0 0 0 -1.3837 -2.2328 0.7528 H 0 0 0 0 0 0 -4.3157 -1.7224 0.8557 H 0 0 0 0 0 0 -5.1786 2.1145 -1.0838 H 0 0 0 0 0 0 -2.7777 2.3648 -1.5616 H 0 0 0 0 0 0 -6.5821 -0.9574 0.7726 H 0 0 0 0 0 0 -6.7113 1.9994 0.8031 H 0 0 0 0 0 0 -7.8136 0.9838 1.5197 H 0 0 0 0 0 0 -6.2577 1.0125 1.9926 H 0 0 0 0 0 0 -7.0807 0.7199 -1.6143 H 0 0 0 0 0 0 -6.7969 -0.8650 -1.5554 H 0 0 0 0 0 0 -8.1838 -0.3065 -0.9151 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 14 22 2 0 0 0 14 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 23 1 0 0 0 19 20 2 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 23 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 M CHG 2 24 1 25 1 M END > ZINC04617940 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 85.1946 > 7.96763e-05 > 1 $$$$ ZINC03834109 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 6.6306 2.0509 -0.0209 C 0 0 0 0 0 0 6.4156 1.2415 1.1101 C 0 0 0 0 0 0 5.3489 0.3220 1.1258 C 0 0 0 0 0 0 4.4837 0.2029 0.0167 C 0 0 0 0 0 0 4.7135 1.0160 -1.1155 C 0 0 0 0 0 0 5.7794 1.9363 -1.1357 C 0 0 0 0 0 0 3.3642 -0.7542 0.0419 C 0 0 0 0 0 0 3.6416 -2.1327 0.1134 C 0 0 0 0 0 0 2.5980 -3.0713 0.1318 C 0 0 0 0 0 0 1.2629 -2.6352 0.0811 C 0 0 0 0 0 0 0.9410 -1.2605 0.0161 C 0 0 0 0 0 0 2.0154 -0.3195 -0.0000 C 0 0 0 0 0 0 1.7905 1.0338 -0.0413 O 0 0 0 0 0 0 -0.4807 -0.8789 -0.0271 C 0 0 0 0 0 0 -1.6232 -1.6443 -0.0238 C 0 0 0 0 0 0 -2.7374 -0.7398 -0.0775 C 0 0 0 0 0 0 -4.1443 -0.8956 -0.0997 C 0 0 0 0 0 0 -5.0121 0.2214 -0.1553 C 0 0 0 0 0 0 -4.4675 1.5290 -0.1903 C 0 0 0 0 0 0 -3.0740 1.7069 -0.1693 C 0 0 0 0 0 0 -2.2261 0.5876 -0.1136 C 0 0 0 0 0 0 -0.8611 0.4479 -0.0816 N 0 0 0 0 0 0 -6.5093 0.0072 -0.1764 C 0 0 0 0 0 0 -7.0965 0.5997 1.0546 N 0 3 0 0 0 0 -7.0488 0.5129 -1.4665 N 0 3 0 0 0 0 7.4533 2.7523 -0.0361 H 0 0 0 0 0 0 7.0730 1.3229 1.9643 H 0 0 0 0 0 0 5.1946 -0.2959 1.9992 H 0 0 0 0 0 0 4.0747 0.9259 -1.9830 H 0 0 0 0 0 0 5.9518 2.5487 -2.0096 H 0 0 0 0 0 0 4.6674 -2.4729 0.1468 H 0 0 0 0 0 0 2.8247 -4.1271 0.1826 H 0 0 0 0 0 0 0.4835 -3.3807 0.0960 H 0 0 0 0 0 0 2.6244 1.4891 0.0028 H 0 0 0 0 0 0 -1.6786 -2.7223 0.0127 H 0 0 0 0 0 0 -4.5111 -1.9136 -0.0714 H 0 0 0 0 0 0 -5.0766 2.4221 -0.2331 H 0 0 0 0 0 0 -2.6318 2.6959 -0.1949 H 0 0 0 0 0 0 -0.1255 1.1551 -0.0901 H 0 0 0 0 0 0 -6.7117 -1.0663 -0.1433 H 0 0 0 0 0 0 -6.9096 1.5899 1.1447 H 0 0 0 0 0 0 -8.0845 0.4150 1.1735 H 0 0 0 0 0 0 -6.6225 0.1653 1.8410 H 0 0 0 0 0 0 -6.5460 0.0261 -2.2027 H 0 0 0 0 0 0 -8.0318 0.3191 -1.6097 H 0 0 0 0 0 0 -6.8575 1.4948 -1.6173 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 33 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 34 1 0 0 0 14 22 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 23 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 39 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 40 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 25 45 1 0 0 0 25 46 1 0 0 0 M CHG 2 24 1 25 1 M END > ZINC03834109 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 70.5311 > 5.4573e-05 > 1 $$$$ ZINC03834113 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 7.0708 -2.1628 -0.3543 C 0 0 0 0 0 0 6.8789 -1.1619 -1.3248 C 0 0 0 0 0 0 5.8487 -0.2147 -1.1657 C 0 0 0 0 0 0 4.9973 -0.2580 -0.0404 C 0 0 0 0 0 0 5.2041 -1.2633 0.9305 C 0 0 0 0 0 0 6.2335 -2.2120 0.7756 C 0 0 0 0 0 0 3.9156 0.7296 0.1164 C 0 0 0 0 0 0 4.2453 2.0891 0.2753 C 0 0 0 0 0 0 3.2389 3.0545 0.4344 C 0 0 0 0 0 0 1.8883 2.6653 0.4330 C 0 0 0 0 0 0 1.5141 1.3122 0.2691 C 0 0 0 0 0 0 2.5515 0.3438 0.1068 C 0 0 0 0 0 0 2.2736 -0.9871 -0.0785 O 0 0 0 0 0 0 0.0793 0.9794 0.2713 C 0 0 0 0 0 0 -1.0342 1.7737 0.4154 C 0 0 0 0 0 0 -2.1808 0.9123 0.3353 C 0 0 0 0 0 0 -3.5805 1.1167 0.4077 C 0 0 0 0 0 0 -4.4950 0.0369 0.2901 C 0 0 0 0 0 0 -3.9916 -1.2775 0.0956 C 0 0 0 0 0 0 -2.6076 -1.4995 0.0213 C 0 0 0 0 0 0 -1.7192 -0.4197 0.1396 C 0 0 0 0 0 0 -0.3498 -0.3232 0.1087 N 0 0 0 0 0 0 -5.0532 -2.6278 -0.0545 Cl 0 0 0 0 0 0 -5.9915 0.3048 0.3736 C 0 0 0 0 0 0 -6.3224 0.8313 1.7266 N 0 3 0 0 0 0 -6.4016 1.1644 -0.7711 N 0 3 0 0 0 0 7.8652 -2.8866 -0.4729 H 0 0 0 0 0 0 7.5258 -1.1185 -2.1897 H 0 0 0 0 0 0 5.7120 0.5503 -1.9169 H 0 0 0 0 0 0 4.5761 -1.3022 1.8096 H 0 0 0 0 0 0 6.3883 -2.9732 1.5273 H 0 0 0 0 0 0 5.2833 2.3921 0.2827 H 0 0 0 0 0 0 3.5066 4.0944 0.5597 H 0 0 0 0 0 0 1.1392 3.4309 0.5584 H 0 0 0 0 0 0 3.0867 -1.4620 -0.2144 H 0 0 0 0 0 0 -1.0448 2.8438 0.5610 H 0 0 0 0 0 0 -3.8892 2.1408 0.5564 H 0 0 0 0 0 0 -2.2171 -2.4986 -0.1270 H 0 0 0 0 0 0 0.3589 -1.0484 -0.0147 H 0 0 0 0 0 0 -6.5666 -0.6147 0.2694 H 0 0 0 0 0 0 -7.3138 0.9593 1.8872 H 0 0 0 0 0 0 -6.0154 0.1331 2.3979 H 0 0 0 0 0 0 -5.8170 1.6753 1.9626 H 0 0 0 0 0 0 -6.1433 0.6686 -1.6195 H 0 0 0 0 0 0 -7.4000 1.3223 -0.8302 H 0 0 0 0 0 0 -5.9045 2.0447 -0.8091 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 33 1 0 0 0 10 11 2 0 0 0 10 34 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 1 0 0 0 13 35 1 0 0 0 14 22 1 0 0 0 14 15 2 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 24 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 22 39 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 M CHG 2 25 1 26 1 M END > ZINC03834113 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 68.1073 > 0.000112392 > 1 $$$$ ZINC01545762 3D Structure written by MMmdl. 66 68 0 0 1 0 999 V2000 -2.3638 1.1656 -2.6463 C 0 0 0 0 0 0 -2.8862 1.3753 -1.2865 N 0 0 2 0 0 0 -1.9312 1.7868 -0.2333 C 0 0 2 0 0 0 -1.5999 3.2865 -0.3579 C 0 0 0 0 0 0 -0.6427 3.7324 0.7595 C 0 0 0 0 0 0 0.6336 2.8732 0.7863 C 0 0 0 0 0 0 0.2997 1.3727 0.9128 C 0 0 1 0 0 0 -0.6410 0.9367 -0.2225 C 0 0 0 0 0 0 1.4723 0.5810 0.8014 O 0 0 0 0 0 0 2.2578 0.5047 1.9813 C 0 0 0 0 0 0 3.4732 -0.3875 1.7002 C 0 0 0 0 0 0 4.3981 0.2619 0.7682 N 0 0 2 0 0 0 5.6941 -0.4014 0.5859 C 0 0 0 0 0 0 5.5550 -1.8077 -0.0252 C 0 0 0 0 0 0 6.9353 -2.4318 -0.3025 C 0 0 0 0 0 0 7.9406 -0.2700 -0.5848 C 0 0 0 0 0 0 6.5972 0.4372 -0.3305 C 0 0 0 0 0 0 -4.3461 0.5624 -0.8383 S 0 0 0 0 0 0 -4.8251 1.1779 0.4069 O 0 0 0 0 0 0 -5.2044 0.5214 -2.0298 O 0 0 0 0 0 0 -3.7508 -1.1474 -0.4748 C 0 0 0 0 0 0 -4.6733 -2.1908 -1.1324 C 0 0 0 0 0 0 -4.2178 -3.6254 -0.8122 C 0 0 0 0 0 0 -4.1058 -3.8527 0.7042 C 0 0 0 0 0 0 -3.1817 -2.8131 1.3590 C 0 0 0 0 0 0 -3.6489 -1.3824 1.0442 C 0 0 0 0 0 0 7.7142 -1.5772 -1.1950 N 0 0 0 0 0 0 -1.9387 0.1671 -2.7437 H 0 0 0 0 0 0 -3.1682 1.2639 -3.3762 H 0 0 0 0 0 0 -1.6003 1.9002 -2.8982 H 0 0 0 0 0 0 -2.4180 1.6503 0.7333 H 0 0 0 0 0 0 -2.5185 3.8735 -0.3116 H 0 0 0 0 0 0 -1.1459 3.5019 -1.3252 H 0 0 0 0 0 0 -1.1506 3.6616 1.7223 H 0 0 0 0 0 0 -0.3819 4.7827 0.6260 H 0 0 0 0 0 0 1.2666 3.1990 1.6108 H 0 0 0 0 0 0 1.2073 3.0412 -0.1264 H 0 0 0 0 0 0 -0.1947 1.1778 1.8665 H 0 0 0 0 0 0 -0.1085 1.0278 -1.1694 H 0 0 0 0 0 0 -0.8808 -0.1189 -0.1006 H 0 0 0 0 0 0 2.5799 1.4908 2.3160 H 0 0 0 0 0 0 1.6641 0.0660 2.7847 H 0 0 0 0 0 0 3.9813 -0.5912 2.6438 H 0 0 0 0 0 0 3.1368 -1.3485 1.3098 H 0 0 0 0 0 0 4.5179 1.2399 1.0107 H 0 0 0 0 0 0 6.1920 -0.4936 1.5526 H 0 0 0 0 0 0 4.9995 -2.4666 0.6416 H 0 0 0 0 0 0 4.9848 -1.7547 -0.9542 H 0 0 0 0 0 0 6.8092 -3.4107 -0.7670 H 0 0 0 0 0 0 7.4772 -2.5902 0.6313 H 0 0 0 0 0 0 8.5539 0.3342 -1.2548 H 0 0 0 0 0 0 8.4990 -0.3808 0.3462 H 0 0 0 0 0 0 6.0973 0.6171 -1.2841 H 0 0 0 0 0 0 6.7807 1.4165 0.1121 H 0 0 0 0 0 0 -2.7673 -1.2337 -0.9279 H 0 0 0 0 0 0 -5.6968 -2.0401 -0.7851 H 0 0 0 0 0 0 -4.6946 -2.0436 -2.2132 H 0 0 0 0 0 0 -3.2535 -3.8182 -1.2842 H 0 0 0 0 0 0 -4.9186 -4.3410 -1.2444 H 0 0 0 0 0 0 -3.7362 -4.8591 0.9041 H 0 0 0 0 0 0 -5.0975 -3.7937 1.1552 H 0 0 0 0 0 0 -2.1592 -2.9532 1.0055 H 0 0 0 0 0 0 -3.1573 -2.9657 2.4388 H 0 0 0 0 0 0 -2.9648 -0.6592 1.4888 H 0 0 0 0 0 0 -4.6210 -1.2066 1.5081 H 0 0 0 0 0 0 8.5978 -2.0179 -1.4171 H 0 0 0 0 0 0 1 2 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 18 1 0 0 0 3 8 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 9 1 0 0 0 7 38 1 0 0 0 8 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 43 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 17 1 0 0 0 13 14 1 0 0 0 13 46 1 0 0 0 14 15 1 0 0 0 14 47 1 0 0 0 14 48 1 0 0 0 15 27 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 27 1 0 0 0 16 51 1 0 0 0 16 52 1 0 0 0 17 53 1 0 0 0 17 54 1 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 26 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 22 23 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 23 58 1 0 0 0 23 59 1 0 0 0 24 25 1 0 0 0 24 60 1 0 0 0 24 61 1 0 0 0 25 26 1 0 0 0 25 62 1 0 0 0 25 63 1 0 0 0 26 64 1 0 0 0 26 65 1 0 0 0 27 66 1 0 0 0 M END > ZINC01545762 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_2_8_4_31 > 7_S_9_8_6_38 > 7.13784 > 4.35155e-05 > 1 $$$$ ZINC03814111 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 2.0299 -3.8683 -1.0333 C 0 0 0 0 0 0 1.5505 -2.4407 -1.2001 C 0 0 0 0 0 0 0.1760 -2.1378 -1.1178 C 0 0 0 0 0 0 -0.2851 -0.8155 -1.2750 C 0 0 0 0 0 0 0.6590 0.2139 -1.5133 C 0 0 0 0 0 0 2.0376 -0.0780 -1.5758 C 0 0 0 0 0 0 2.4793 -1.4088 -1.4344 C 0 0 0 0 0 0 2.9518 0.9187 -1.7920 O 0 0 0 0 0 0 3.3282 1.9332 -0.4905 S 0 0 0 0 0 0 4.4620 2.7727 -0.9034 O 0 0 0 0 0 0 2.0741 2.5336 -0.0075 O 0 0 0 0 0 0 3.8983 0.7267 0.6928 C 0 0 0 0 0 0 3.0650 0.2989 1.7393 C 0 0 0 0 0 0 3.5574 -0.6822 2.6245 C 0 0 0 0 0 0 4.8552 -1.1864 2.4175 C 0 0 0 0 0 0 5.6515 -0.7769 1.4086 N 0 0 0 0 0 0 5.1804 0.1719 0.5659 C 0 0 0 0 0 0 -1.6448 -0.6154 -1.1802 O 0 0 0 0 0 0 -2.1424 0.7100 -1.3186 C 0 0 0 0 0 0 -3.6669 0.6634 -1.1691 C 0 0 0 0 0 0 -4.0422 0.1237 0.1293 N 0 0 0 0 0 0 -5.2852 0.0642 0.6570 C 0 0 0 0 0 0 -5.4941 -0.5775 1.8932 C 0 0 0 0 0 0 -6.8084 -0.6137 2.3994 C 0 0 0 0 0 0 -7.8554 -0.0617 1.7444 N 0 0 0 0 0 0 -7.6650 0.5498 0.5683 N 0 0 0 0 0 0 -6.4259 0.6203 0.0271 C 0 0 0 0 0 0 2.3573 -4.0389 -0.0074 H 0 0 0 0 0 0 1.2357 -4.5795 -1.2629 H 0 0 0 0 0 0 2.8676 -4.0758 -1.7001 H 0 0 0 0 0 0 -0.5420 -2.9251 -0.9373 H 0 0 0 0 0 0 0.3515 1.2412 -1.6389 H 0 0 0 0 0 0 3.5340 -1.6363 -1.5000 H 0 0 0 0 0 0 2.0706 0.7051 1.8562 H 0 0 0 0 0 0 2.9535 -1.0435 3.4442 H 0 0 0 0 0 0 5.2618 -1.9406 3.0752 H 0 0 0 0 0 0 5.8384 0.4749 -0.2353 H 0 0 0 0 0 0 -1.8851 1.1123 -2.2997 H 0 0 0 0 0 0 -1.7124 1.3654 -0.5589 H 0 0 0 0 0 0 -4.0992 0.0464 -1.9585 H 0 0 0 0 0 0 -4.0736 1.6692 -1.2844 H 0 0 0 0 0 0 -3.3076 -0.4143 0.5704 H 0 0 0 0 0 0 -4.6863 -1.0292 2.4469 H 0 0 0 0 0 0 -7.0236 -1.0925 3.3431 H 0 0 0 0 0 0 -6.3548 1.1280 -0.9235 H 0 0 0 0 0 0 1 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 18 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 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 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 18 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 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 M END > ZINC03814111 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 25.9186 > 0.000112041 > 1 $$$$ ZINC03834114 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -8.2246 -0.1416 0.6308 C 0 0 0 0 0 0 -7.7624 -0.8666 -0.4843 C 0 0 0 0 0 0 -6.4214 -1.2932 -0.5412 C 0 0 0 0 0 0 -5.5370 -0.9955 0.5170 C 0 0 0 0 0 0 -6.0044 -0.2703 1.6340 C 0 0 0 0 0 0 -7.3456 0.1561 1.6896 C 0 0 0 0 0 0 -4.0912 -1.4533 0.4501 C 0 0 0 0 0 0 -3.2281 -0.6031 -0.5049 C 0 0 0 0 0 0 -1.8024 -1.1713 -0.6318 C 0 0 0 0 0 0 -0.9333 -0.2947 -1.5509 C 0 0 0 0 0 0 -0.9035 1.0953 -1.0668 N 0 0 0 0 0 0 -2.2428 1.7021 -1.0130 C 0 0 0 0 0 0 -3.1720 0.8835 -0.0970 C 0 0 0 0 0 0 0.2119 1.8176 -0.7898 C 0 0 0 0 0 0 0.2103 3.0428 -0.7112 O 0 0 0 0 0 0 1.5108 1.1336 -0.5626 C 0 0 0 0 0 0 2.7824 1.5031 -0.9204 C 0 0 0 0 0 0 3.6780 0.5438 -0.3470 C 0 0 0 0 0 0 5.0843 0.3861 -0.3435 C 0 0 0 0 0 0 5.7038 -0.6850 0.3492 C 0 0 0 0 0 0 4.9030 -1.6227 1.0419 C 0 0 0 0 0 0 3.5035 -1.4830 1.0504 C 0 0 0 0 0 0 2.9023 -0.4118 0.3693 C 0 0 0 0 0 0 1.5941 -0.0097 0.2228 N 0 0 0 0 0 0 7.2108 -0.8209 0.3624 C 0 0 0 0 0 0 7.6862 -1.0394 -1.0297 N 0 3 0 0 0 0 7.7871 0.3554 1.0670 N 0 3 0 0 0 0 -9.2541 0.1845 0.6745 H 0 0 0 0 0 0 -8.4386 -1.0961 -1.2953 H 0 0 0 0 0 0 -6.0771 -1.8493 -1.4011 H 0 0 0 0 0 0 -5.3396 -0.0346 2.4520 H 0 0 0 0 0 0 -7.7025 0.7112 2.5453 H 0 0 0 0 0 0 -4.0852 -2.4960 0.1294 H 0 0 0 0 0 0 -3.6645 -1.4455 1.4539 H 0 0 0 0 0 0 -3.6888 -0.6531 -1.4934 H 0 0 0 0 0 0 -1.8454 -2.1872 -1.0276 H 0 0 0 0 0 0 -1.3448 -1.2432 0.3553 H 0 0 0 0 0 0 -1.3680 -0.2882 -2.5521 H 0 0 0 0 0 0 0.0529 -0.7357 -1.6846 H 0 0 0 0 0 0 -2.2230 2.7349 -0.6592 H 0 0 0 0 0 0 -2.6536 1.7432 -2.0229 H 0 0 0 0 0 0 -4.1723 1.3191 -0.1253 H 0 0 0 0 0 0 -2.8338 0.9716 0.9362 H 0 0 0 0 0 0 3.0392 2.3746 -1.5068 H 0 0 0 0 0 0 5.6334 1.1387 -0.8906 H 0 0 0 0 0 0 5.3299 -2.4579 1.5850 H 0 0 0 0 0 0 2.8814 -2.1903 1.5857 H 0 0 0 0 0 0 0.7707 -0.4255 0.6400 H 0 0 0 0 0 0 7.4804 -1.7089 0.9398 H 0 0 0 0 0 0 7.4255 -0.2902 -1.6574 H 0 0 0 0 0 0 8.6772 -1.2317 -1.1036 H 0 0 0 0 0 0 7.2037 -1.8621 -1.3785 H 0 0 0 0 0 0 7.3667 0.3780 1.9913 H 0 0 0 0 0 0 8.7887 0.3079 1.2056 H 0 0 0 0 0 0 7.5321 1.2357 0.6385 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 7 34 1 0 0 0 8 13 1 0 0 0 8 9 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 1 0 0 0 11 14 1 0 0 0 12 13 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 14 15 2 0 0 0 14 16 1 0 0 0 16 24 1 0 0 0 16 17 2 0 0 0 17 18 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 25 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 1 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 27 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 CHG 2 26 1 27 1 M END > ZINC03834114 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 90.499 > 5.06831e-05 > 1 $$$$ ZINC03834145 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 4.5836 -0.7819 1.7135 C 0 3 0 0 0 0 4.4727 -0.2967 0.3102 C 0 0 0 0 0 0 5.2088 -0.8965 -0.7379 C 0 0 0 0 0 0 4.9727 -0.5131 -2.0737 C 0 0 0 0 0 0 3.9569 0.4164 -2.3705 C 0 0 0 0 0 0 3.2118 1.0063 -1.3281 C 0 0 0 0 0 0 3.5404 0.7153 0.0100 C 0 0 0 0 0 0 1.9663 1.8289 -1.6333 C 0 0 0 0 0 0 0.7080 1.2949 -0.8940 C 0 0 1 0 0 0 -0.5727 1.9670 -1.3908 C 0 0 0 0 0 0 -1.4589 1.3044 -1.9314 O 0 0 0 0 0 0 -0.6050 3.2814 -1.1593 O 0 0 0 0 0 0 -1.7479 4.0201 -1.5588 C 0 0 0 0 0 0 0.6137 -0.1680 -1.0320 N 0 0 1 0 0 0 0.3743 -1.1457 0.3532 S 0 0 0 0 0 0 1.3486 -0.7206 1.3741 O 0 0 0 0 0 0 0.3839 -2.5358 -0.1163 O 0 0 0 0 0 0 -1.2826 -0.7089 0.8722 C 0 0 0 0 0 0 -1.4703 0.1393 1.9812 C 0 0 0 0 0 0 -2.7760 0.5062 2.3632 C 0 0 0 0 0 0 -3.8855 0.0265 1.6351 C 0 0 0 0 0 0 -5.1936 0.3946 2.0118 C 0 0 0 0 0 0 -6.2996 -0.0842 1.2829 C 0 0 0 0 0 0 -6.1028 -0.9320 0.1758 C 0 0 0 0 0 0 -4.7993 -1.3045 -0.2057 C 0 0 0 0 0 0 -3.6880 -0.8289 0.5203 C 0 0 0 0 0 0 -2.3814 -1.1979 0.1419 C 0 0 0 0 0 0 4.4975 -2.1439 1.8645 N 0 0 0 0 0 0 4.7234 0.0650 2.6677 N 0 0 0 0 0 0 5.9485 -1.6572 -0.5306 H 0 0 0 0 0 0 5.5316 -0.9698 -2.8797 H 0 0 0 0 0 0 3.7265 0.6391 -3.4038 H 0 0 0 0 0 0 2.9720 1.1644 0.8126 H 0 0 0 0 0 0 2.1551 2.8667 -1.3540 H 0 0 0 0 0 0 1.7912 1.8320 -2.7108 H 0 0 0 0 0 0 0.7942 1.5388 0.1651 H 0 0 0 0 0 0 -1.6221 5.0714 -1.3000 H 0 0 0 0 0 0 -1.8996 3.9508 -2.6369 H 0 0 0 0 0 0 -2.6445 3.6513 -1.0583 H 0 0 0 0 0 0 -0.0696 -0.4060 -1.7550 H 0 0 0 0 0 0 -0.6181 0.5074 2.5326 H 0 0 0 0 0 0 -2.9245 1.1563 3.2137 H 0 0 0 0 0 0 -5.3587 1.0439 2.8595 H 0 0 0 0 0 0 -7.3015 0.1987 1.5735 H 0 0 0 0 0 0 -6.9538 -1.2977 -0.3813 H 0 0 0 0 0 0 -4.6617 -1.9554 -1.0573 H 0 0 0 0 0 0 -2.2128 -1.8458 -0.7061 H 0 0 0 0 0 0 4.1795 -2.6948 1.0790 H 0 0 0 0 0 0 4.3208 -2.6074 2.7394 H 0 0 0 0 0 0 4.7777 -0.3787 3.5692 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 14 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 37 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 15 16 2 0 0 0 15 17 2 0 0 0 15 18 1 0 0 0 18 27 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 43 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 24 25 2 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M CHG 1 1 1 M END > ZINC03834145 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_14_10_8_36 > -50.547 > 7.27005e-05 > 1 $$$$ ZINC03834137 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 4.8200 -0.9911 1.7099 C 0 3 0 0 0 0 4.6801 -0.4355 0.3354 C 0 0 0 0 0 0 5.4665 -0.9151 -0.7379 C 0 0 0 0 0 0 5.2109 -0.4723 -2.0515 C 0 0 0 0 0 0 4.1302 0.3949 -2.3046 C 0 0 0 0 0 0 3.3358 0.8650 -1.2381 C 0 0 0 0 0 0 3.6755 0.5190 0.0843 C 0 0 0 0 0 0 2.0366 1.6133 -1.5093 C 0 0 0 0 0 0 0.8194 0.9607 -0.8001 C 0 0 1 0 0 0 -0.5020 1.5676 -1.2691 C 0 0 0 0 0 0 -1.2682 0.9182 -1.9821 O 0 0 0 0 0 0 -0.7119 2.8040 -0.7960 O 0 0 0 0 0 0 -1.9217 3.4908 -1.0942 C 0 0 0 0 0 0 -2.9902 3.1373 -0.0476 C 0 0 0 0 0 0 -1.6129 4.9921 -1.1143 C 0 0 0 0 0 0 0.8152 -0.4964 -1.0075 N 0 0 1 0 0 0 0.5962 -1.5375 0.3346 S 0 0 0 0 0 0 1.5940 -1.1633 1.3532 O 0 0 0 0 0 0 0.5836 -2.9036 -0.1996 O 0 0 0 0 0 0 -1.0473 -1.1112 0.9052 C 0 0 0 0 0 0 -1.2087 -0.4020 2.1117 C 0 0 0 0 0 0 -2.4985 -0.0108 2.5223 C 0 0 0 0 0 0 -3.6183 -0.3233 1.7231 C 0 0 0 0 0 0 -4.9089 0.0803 2.1224 C 0 0 0 0 0 0 -6.0245 -0.2253 1.3188 C 0 0 0 0 0 0 -5.8546 -0.9355 0.1148 C 0 0 0 0 0 0 -4.5687 -1.3433 -0.2895 C 0 0 0 0 0 0 -3.4480 -1.0405 0.5107 C 0 0 0 0 0 0 -2.1582 -1.4400 0.1067 C 0 0 0 0 0 0 4.8444 -2.3620 1.7820 N 0 0 0 0 0 0 4.8832 -0.1925 2.7129 N 0 0 0 0 0 0 6.2608 -1.6285 -0.5672 H 0 0 0 0 0 0 5.8082 -0.8370 -2.8766 H 0 0 0 0 0 0 3.8913 0.6615 -3.3256 H 0 0 0 0 0 0 3.0704 0.8760 0.9059 H 0 0 0 0 0 0 2.1512 2.6480 -1.1820 H 0 0 0 0 0 0 1.8615 1.6534 -2.5861 H 0 0 0 0 0 0 0.8916 1.1580 0.2699 H 0 0 0 0 0 0 -2.2818 3.2066 -2.0849 H 0 0 0 0 0 0 -2.6618 3.3880 0.9612 H 0 0 0 0 0 0 -3.9184 3.6760 -0.2400 H 0 0 0 0 0 0 -3.2261 2.0728 -0.0680 H 0 0 0 0 0 0 -0.8604 5.2271 -1.8675 H 0 0 0 0 0 0 -2.5056 5.5718 -1.3514 H 0 0 0 0 0 0 -1.2391 5.3360 -0.1494 H 0 0 0 0 0 0 0.1537 -0.7339 -1.7510 H 0 0 0 0 0 0 -0.3477 -0.1526 2.7135 H 0 0 0 0 0 0 -2.6258 0.5349 3.4465 H 0 0 0 0 0 0 -5.0532 0.6257 3.0440 H 0 0 0 0 0 0 -7.0132 0.0844 1.6268 H 0 0 0 0 0 0 -6.7129 -1.1688 -0.4994 H 0 0 0 0 0 0 -4.4514 -1.8868 -1.2163 H 0 0 0 0 0 0 -2.0099 -1.9783 -0.8182 H 0 0 0 0 0 0 4.5801 -2.8906 0.9623 H 0 0 0 0 0 0 4.6979 -2.8877 2.6268 H 0 0 0 0 0 0 4.9671 -0.6823 3.5878 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 16 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 13 14 1 0 0 0 13 15 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 16 46 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 29 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 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 52 1 0 0 0 28 29 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 1 1 1 M END > ZINC03834137 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_16_10_8_38 > -52.2089 > 9.25991e-05 > 1 $$$$ ZINC03834148 3D Structure written by MMmdl. 55 57 0 0 1 0 999 V2000 5.0610 1.2361 -0.1117 C 0 3 0 0 0 0 4.3401 -0.0600 -0.3207 C 0 0 0 0 0 0 4.6392 -0.9009 -1.4206 C 0 0 0 0 0 0 3.9141 -2.0927 -1.6228 C 0 0 0 0 0 0 2.8639 -2.4384 -0.7515 C 0 0 0 0 0 0 2.5474 -1.6043 0.3401 C 0 0 0 0 0 0 3.3174 -0.4456 0.5728 C 0 0 0 0 0 0 1.3315 -1.8989 1.2098 C 0 0 0 0 0 0 0.1605 -0.9399 0.8971 C 0 0 1 0 0 0 -1.1509 -1.3963 1.5486 C 0 0 0 0 0 0 -1.3378 -1.0717 2.7215 O 0 0 0 0 0 0 -2.0870 -2.0358 0.8169 N 0 0 0 0 0 0 -3.4174 -2.3506 1.3343 C 0 0 0 0 0 0 -4.2409 -2.7823 0.1206 C 0 0 0 0 0 0 -3.2026 -3.3251 -0.8520 C 0 0 0 0 0 0 -1.9571 -2.4834 -0.5705 C 0 0 0 0 0 0 0.4850 0.4118 1.3640 N 0 0 1 0 0 0 0.3365 1.7144 0.2694 S 0 0 0 0 0 0 0.6440 2.9298 1.0326 O 0 0 0 0 0 0 1.1219 1.3571 -0.9227 O 0 0 0 0 0 0 -1.4122 1.6844 -0.1204 C 0 0 0 0 0 0 -1.8345 1.3554 -1.4229 C 0 0 0 0 0 0 -3.2111 1.2343 -1.6985 C 0 0 0 0 0 0 -4.1579 1.4387 -0.6720 C 0 0 0 0 0 0 -3.7270 1.7808 0.6275 C 0 0 0 0 0 0 -2.3515 1.9047 0.9051 C 0 0 0 0 0 0 -5.6376 1.2995 -0.9656 C 0 0 0 0 0 0 6.3888 1.2450 -0.4700 N 0 0 0 0 0 0 4.4497 2.2272 0.4245 N 0 0 0 0 0 0 5.4019 -0.6344 -2.1377 H 0 0 0 0 0 0 4.1371 -2.7297 -2.4684 H 0 0 0 0 0 0 2.2862 -3.3324 -0.9446 H 0 0 0 0 0 0 3.0654 0.1980 1.4055 H 0 0 0 0 0 0 1.0210 -2.9334 1.0523 H 0 0 0 0 0 0 1.6116 -1.8281 2.2622 H 0 0 0 0 0 0 0.0335 -0.9074 -0.1845 H 0 0 0 0 0 0 -3.3348 -3.1630 2.0582 H 0 0 0 0 0 0 -3.8721 -1.4964 1.8402 H 0 0 0 0 0 0 -4.7340 -1.9119 -0.3158 H 0 0 0 0 0 0 -5.0129 -3.5115 0.3702 H 0 0 0 0 0 0 -3.5277 -3.2690 -1.8919 H 0 0 0 0 0 0 -3.0011 -4.3730 -0.6234 H 0 0 0 0 0 0 -1.9412 -1.6141 -1.2295 H 0 0 0 0 0 0 -1.0454 -3.0591 -0.7368 H 0 0 0 0 0 0 -0.0254 0.6021 2.2308 H 0 0 0 0 0 0 -1.1038 1.1847 -2.2001 H 0 0 0 0 0 0 -3.5373 0.9802 -2.6974 H 0 0 0 0 0 0 -4.4482 1.9444 1.4164 H 0 0 0 0 0 0 -2.0132 2.1519 1.9010 H 0 0 0 0 0 0 -6.0594 2.2657 -1.2445 H 0 0 0 0 0 0 -5.8118 0.6005 -1.7842 H 0 0 0 0 0 0 -6.1754 0.9309 -0.0913 H 0 0 0 0 0 0 6.8451 0.4115 -0.8076 H 0 0 0 0 0 0 7.0178 2.0238 -0.3664 H 0 0 0 0 0 0 5.0230 3.0457 0.5352 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 10 1 0 0 0 9 17 1 0 0 0 9 36 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 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 18 1 0 0 0 17 45 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 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 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 29 55 1 0 0 0 M CHG 1 1 1 M END > ZINC03834148 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_17_10_8_36 > -19.2343 > 8.04197e-05 > 1 $$$$ ZINC03834115 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -1.7889 -1.1311 1.8182 C 0 0 0 0 0 0 -1.3098 -2.4467 1.9642 C 0 0 0 0 0 0 -1.5238 -3.3864 0.9385 C 0 0 0 0 0 0 -2.2890 -3.0442 -0.1912 C 0 0 0 0 0 0 -2.7810 -1.7341 -0.3291 C 0 0 0 0 0 0 -2.4953 -0.7643 0.6543 C 0 0 0 0 0 0 -2.9098 0.6846 0.4470 C 0 0 0 0 0 0 -1.8326 1.5493 -0.0729 N 0 0 0 0 0 0 -1.4786 2.6968 0.5156 C 0 0 0 0 0 0 -1.9306 3.1474 1.5598 O 0 0 0 0 0 0 -0.3082 3.3636 -0.2008 C 0 0 1 0 0 0 0.9048 3.6272 0.7130 C 0 0 2 0 0 0 1.4472 5.0646 0.6682 C 0 0 0 0 0 0 2.9542 4.8832 0.8115 C 0 0 0 0 0 0 3.2103 3.5929 0.0349 C 0 0 0 0 0 0 1.5684 1.8865 -0.8599 C 0 0 2 0 0 0 0.1111 2.3056 -1.2169 C 0 0 1 0 0 0 -0.9721 1.2390 -1.0540 C 0 0 0 0 0 0 -0.9711 0.2233 -1.7473 O 0 0 0 0 0 0 1.8191 0.3828 -0.6083 C 0 0 0 0 0 0 1.5859 -0.2222 0.6501 C 0 0 0 0 0 0 1.7375 -1.6171 0.8171 C 0 0 0 0 0 0 2.0971 -2.4479 -0.2701 C 0 0 0 0 0 0 2.3522 -1.8402 -1.5225 C 0 0 0 0 0 0 2.2248 -0.4432 -1.6820 C 0 0 0 0 0 0 2.1795 -3.9674 -0.0932 C 0 0 0 0 0 0 -0.9057 -4.5917 0.9875 F 0 0 0 0 0 0 2.0146 2.7413 0.2771 N 0 3 2 0 0 0 1.0607 -4.6380 -0.8126 N 0 3 0 0 0 0 3.5380 -4.4643 -0.4528 N 0 3 0 0 0 0 -1.6129 -0.4021 2.5978 H 0 0 0 0 0 0 -0.7641 -2.7223 2.8554 H 0 0 0 0 0 0 -2.4972 -3.7706 -0.9638 H 0 0 0 0 0 0 -3.3470 -1.4634 -1.2111 H 0 0 0 0 0 0 -3.3180 1.0619 1.3877 H 0 0 0 0 0 0 -3.7426 0.7212 -0.2579 H 0 0 0 0 0 0 -0.6719 4.2707 -0.6871 H 0 0 0 0 0 0 0.6838 3.3792 1.7546 H 0 0 0 0 0 0 1.2324 5.5415 -0.2905 H 0 0 0 0 0 0 1.0235 5.7014 1.4480 H 0 0 0 0 0 0 3.2220 4.7613 1.8632 H 0 0 0 0 0 0 3.5209 5.7332 0.4252 H 0 0 0 0 0 0 4.1338 3.0997 0.3431 H 0 0 0 0 0 0 3.3111 3.8479 -1.0221 H 0 0 0 0 0 0 2.1705 2.1383 -1.7349 H 0 0 0 0 0 0 0.0561 2.7003 -2.2331 H 0 0 0 0 0 0 1.2489 0.3596 1.4982 H 0 0 0 0 0 0 1.5331 -2.0368 1.7945 H 0 0 0 0 0 0 2.6269 -2.4183 -2.3949 H 0 0 0 0 0 0 2.3935 -0.0123 -2.6620 H 0 0 0 0 0 0 2.0426 -4.1949 0.9670 H 0 0 0 0 0 0 2.2446 2.1475 1.0616 H 0 0 0 0 0 0 1.0823 -5.6497 -0.7755 H 0 0 0 0 0 0 0.1978 -4.3846 -0.3307 H 0 0 0 0 0 0 0.9500 -4.3259 -1.7692 H 0 0 0 0 0 0 4.2158 -3.9548 0.1049 H 0 0 0 0 0 0 3.6779 -5.4444 -0.2350 H 0 0 0 0 0 0 3.7847 -4.2960 -1.4197 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 27 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 18 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 12 28 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 28 1 0 0 0 15 43 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 16 28 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 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 23 26 1 0 0 0 24 25 1 0 0 0 24 49 1 0 0 0 25 50 1 0 0 0 26 29 1 0 0 0 26 30 1 0 0 0 26 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 30 58 1 0 0 0 M CHG 3 28 1 29 1 30 1 M END > ZINC03834115 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_9_12_17_37 > 12_S_28_11_13_38 > 16_R_28_20_17_45 > 17_S_18_16_11_46 > 28_S_16_12_15_52 > 172.28 > 0.000142184 > 1 $$$$ ZINC03834112 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 5.0490 1.9493 1.3068 C 0 0 0 0 0 0 3.5682 1.7625 1.0430 C 0 0 0 0 0 0 2.9932 2.2641 -0.1440 C 0 0 0 0 0 0 1.6193 2.0807 -0.3953 C 0 0 0 0 0 0 0.8273 1.3975 0.5467 C 0 0 0 0 0 0 1.3922 0.8965 1.7358 C 0 0 0 0 0 0 2.7663 1.0826 1.9838 C 0 0 0 0 0 0 -0.9017 1.0941 0.1863 S 0 0 0 0 0 0 -1.5682 2.3087 -0.3061 O 0 0 0 0 0 0 -1.5621 0.4141 1.3138 O 0 0 0 0 0 0 -0.8354 0.0089 -1.1282 N 0 0 2 0 0 0 -0.3678 -1.3804 -0.9375 C 0 0 1 0 0 0 -1.4324 -2.3677 -1.5042 C 0 0 0 0 0 0 -2.7973 -1.9787 -0.9639 C 0 0 0 0 0 0 -3.1132 -2.2612 0.3787 C 0 0 0 0 0 0 -4.0459 -1.4527 1.0497 C 0 0 0 0 0 0 -4.6335 -0.3634 0.3695 C 0 0 0 0 0 0 -4.4954 -0.2464 -1.0329 C 0 0 0 0 0 0 -3.5891 -1.0797 -1.7053 C 0 0 0 0 0 0 -5.1690 0.7916 1.1747 C 0 0 0 0 0 0 0.9981 -1.5354 -1.6216 C 0 0 0 0 0 0 1.2225 -0.7571 -2.5513 O 0 0 0 0 0 0 1.9239 -2.4016 -1.1452 N 0 0 0 0 0 0 1.7206 -3.3582 -0.0462 C 0 0 0 0 0 0 2.5579 -2.9374 1.1751 C 0 0 0 0 0 0 4.0432 -2.8002 0.8022 C 0 0 0 0 0 0 4.2317 -1.9099 -0.4371 C 0 0 0 0 0 0 3.3233 -2.3588 -1.5972 C 0 0 0 0 0 0 -6.4406 1.3006 0.5960 N 0 3 0 0 0 0 -4.0572 1.7792 1.2585 N 0 3 0 0 0 0 5.2163 2.8313 1.9259 H 0 0 0 0 0 0 5.4650 1.0839 1.8241 H 0 0 0 0 0 0 5.6027 2.0768 0.3757 H 0 0 0 0 0 0 3.6064 2.7830 -0.8686 H 0 0 0 0 0 0 1.1814 2.4504 -1.3112 H 0 0 0 0 0 0 0.7832 0.3605 2.4483 H 0 0 0 0 0 0 3.2085 0.6961 2.8922 H 0 0 0 0 0 0 -0.2940 0.4004 -1.9090 H 0 0 0 0 0 0 -0.2555 -1.5414 0.1344 H 0 0 0 0 0 0 -1.4418 -2.3427 -2.5959 H 0 0 0 0 0 0 -1.2032 -3.3966 -1.2232 H 0 0 0 0 0 0 -2.5250 -2.9765 0.9393 H 0 0 0 0 0 0 -4.1537 -1.5883 2.1180 H 0 0 0 0 0 0 -4.9397 0.5547 -1.6058 H 0 0 0 0 0 0 -3.3542 -0.8849 -2.7444 H 0 0 0 0 0 0 -5.3847 0.4437 2.1878 H 0 0 0 0 0 0 0.6790 -3.4975 0.2358 H 0 0 0 0 0 0 2.0506 -4.3419 -0.3859 H 0 0 0 0 0 0 2.4469 -3.6683 1.9775 H 0 0 0 0 0 0 2.1914 -1.9889 1.5681 H 0 0 0 0 0 0 4.4567 -3.7893 0.5978 H 0 0 0 0 0 0 4.6115 -2.4007 1.6433 H 0 0 0 0 0 0 5.2761 -1.9274 -0.7523 H 0 0 0 0 0 0 4.0088 -0.8732 -0.1822 H 0 0 0 0 0 0 3.6176 -3.3525 -1.9385 H 0 0 0 0 0 0 3.4749 -1.7000 -2.4545 H 0 0 0 0 0 0 -7.0881 0.5198 0.5604 H 0 0 0 0 0 0 -6.8770 2.0214 1.1562 H 0 0 0 0 0 0 -6.3322 1.6201 -0.3574 H 0 0 0 0 0 0 -3.7393 2.1290 0.3596 H 0 0 0 0 0 0 -4.1928 2.5397 1.9094 H 0 0 0 0 0 0 -3.2387 1.2557 1.5799 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 7 37 1 0 0 0 8 9 2 0 0 0 8 10 2 0 0 0 8 11 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 21 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 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 29 1 0 0 0 20 30 1 0 0 0 20 46 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 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 29 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 30 62 1 0 0 0 M CHG 2 29 1 30 1 M END > ZINC03834112 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 12_S_11_21_13_39 > 29.6035 > 0.000124745 > 1 $$$$ ZINC03834156 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 5.1840 1.1320 -0.1514 C 0 3 0 0 0 0 4.4065 -0.1330 -0.3494 C 0 0 0 0 0 0 4.6311 -0.9684 -1.4712 C 0 0 0 0 0 0 3.8507 -2.1263 -1.6642 C 0 0 0 0 0 0 2.8173 -2.4413 -0.7618 C 0 0 0 0 0 0 2.5745 -1.6114 0.3515 C 0 0 0 0 0 0 3.4017 -0.4912 0.5756 C 0 0 0 0 0 0 1.3770 -1.8647 1.2571 C 0 0 0 0 0 0 0.2205 -0.8773 0.9704 C 0 0 1 0 0 0 -1.0829 -1.2943 1.6686 C 0 0 0 0 0 0 -1.3386 -0.7320 2.7350 O 0 0 0 0 0 0 -1.9330 -2.1726 1.0881 N 0 0 0 0 0 0 -1.7287 -2.8695 -0.1878 C 0 0 0 0 0 0 -2.7700 -2.3694 -1.2028 C 0 0 0 0 0 0 -4.0748 -2.5902 -0.6821 O 0 0 0 0 0 0 -4.3088 -1.9208 0.5530 C 0 0 0 0 0 0 -3.2895 -2.3970 1.6024 C 0 0 0 0 0 0 0.6029 0.4701 1.4075 N 0 0 1 0 0 0 0.5551 1.7541 0.2808 S 0 0 0 0 0 0 0.9471 2.9616 1.0173 O 0 0 0 0 0 0 1.3188 1.3164 -0.8986 O 0 0 0 0 0 0 -1.1872 1.8494 -0.1269 C 0 0 0 0 0 0 -1.6140 1.5883 -1.4433 C 0 0 0 0 0 0 -2.9908 1.5948 -1.7425 C 0 0 0 0 0 0 -3.9339 1.8571 -0.7265 C 0 0 0 0 0 0 -3.4982 2.1207 0.5900 C 0 0 0 0 0 0 -2.1219 2.1179 0.8912 C 0 0 0 0 0 0 -5.4134 1.8470 -1.0528 C 0 0 0 0 0 0 6.4936 1.1004 -0.5705 N 0 0 0 0 0 0 4.6355 2.1337 0.4311 N 0 0 0 0 0 0 5.3775 -0.7219 -2.2123 H 0 0 0 0 0 0 4.0173 -2.7582 -2.5264 H 0 0 0 0 0 0 2.1959 -3.3069 -0.9476 H 0 0 0 0 0 0 3.2026 0.1502 1.4242 H 0 0 0 0 0 0 1.0419 -2.8948 1.1251 H 0 0 0 0 0 0 1.6907 -1.7874 2.2997 H 0 0 0 0 0 0 0.0396 -0.8382 -0.1035 H 0 0 0 0 0 0 -0.7252 -2.7752 -0.5976 H 0 0 0 0 0 0 -1.8717 -3.9391 -0.0252 H 0 0 0 0 0 0 -2.6713 -2.9092 -2.1450 H 0 0 0 0 0 0 -2.6269 -1.3109 -1.4238 H 0 0 0 0 0 0 -5.3241 -2.1372 0.8864 H 0 0 0 0 0 0 -4.2442 -0.8413 0.4115 H 0 0 0 0 0 0 -3.4279 -3.4607 1.7999 H 0 0 0 0 0 0 -3.4794 -1.8898 2.5499 H 0 0 0 0 0 0 0.0725 0.7074 2.2515 H 0 0 0 0 0 0 -0.8876 1.3792 -2.2151 H 0 0 0 0 0 0 -3.3223 1.3933 -2.7518 H 0 0 0 0 0 0 -4.2152 2.3224 1.3738 H 0 0 0 0 0 0 -1.7812 2.3110 1.8982 H 0 0 0 0 0 0 -5.6059 2.3840 -1.9823 H 0 0 0 0 0 0 -5.7677 0.8222 -1.1694 H 0 0 0 0 0 0 -5.9983 2.3225 -0.2646 H 0 0 0 0 0 0 6.9028 0.2590 -0.9464 H 0 0 0 0 0 0 7.1537 1.8553 -0.4852 H 0 0 0 0 0 0 5.2431 2.9289 0.5289 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 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 1 0 0 0 16 17 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 18 19 1 0 0 0 18 46 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 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 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 30 56 1 0 0 0 M CHG 1 1 1 M END > ZINC03834156 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_18_10_8_37 > -32.6411 > 9.69586e-05 > 1 $$$$ ZINC02047416 3D Structure written by MMmdl. 58 60 0 0 1 0 999 V2000 5.1450 -1.1915 0.1744 C 0 3 0 0 0 0 4.3998 0.0953 0.3534 C 0 0 0 0 0 0 4.6386 0.9371 1.4675 C 0 0 0 0 0 0 3.8862 2.1161 1.6433 C 0 0 0 0 0 0 2.8663 2.4466 0.7311 C 0 0 0 0 0 0 2.6101 1.6111 -0.3749 C 0 0 0 0 0 0 3.4107 0.4688 -0.5822 C 0 0 0 0 0 0 1.4234 1.8823 -1.2892 C 0 0 0 0 0 0 0.2403 0.9299 -0.9925 C 0 0 1 0 0 0 -1.0460 1.3687 -1.7078 C 0 0 0 0 0 0 -1.2919 0.8134 -2.7810 O 0 0 0 0 0 0 -1.8954 2.2525 -1.1289 N 0 0 0 0 0 0 -3.2475 2.4858 -1.6604 C 0 0 0 0 0 0 -4.2997 1.9894 -0.6509 C 0 0 0 0 0 0 -4.0968 2.6232 0.7348 C 0 0 0 0 0 0 -2.6421 2.4766 1.2093 C 0 0 0 0 0 0 -1.6596 2.9718 0.1334 C 0 0 0 0 0 0 0.5909 -0.4334 -1.4068 N 0 0 1 0 0 0 0.5126 -1.6982 -0.2603 S 0 0 0 0 0 0 0.8818 -2.9248 -0.9768 O 0 0 0 0 0 0 1.2827 -1.2601 0.9150 O 0 0 0 0 0 0 -1.2321 -1.7542 0.1447 C 0 0 0 0 0 0 -1.6562 -1.4757 1.4584 C 0 0 0 0 0 0 -3.0332 -1.4607 1.7570 C 0 0 0 0 0 0 -3.9792 -1.7204 0.7426 C 0 0 0 0 0 0 -3.5460 -2.0002 -0.5713 C 0 0 0 0 0 0 -2.1698 -2.0177 -0.8718 C 0 0 0 0 0 0 -5.4594 -1.6892 1.0635 C 0 0 0 0 0 0 6.4519 -1.1893 0.6028 N 0 0 0 0 0 0 4.5752 -2.1850 -0.4016 N 0 0 0 0 0 0 5.3734 0.6797 2.2163 H 0 0 0 0 0 0 4.0625 2.7526 2.5001 H 0 0 0 0 0 0 2.2639 3.3282 0.9042 H 0 0 0 0 0 0 3.1997 -0.1767 -1.4249 H 0 0 0 0 0 0 1.7387 1.7804 -2.3291 H 0 0 0 0 0 0 1.1153 2.9228 -1.1751 H 0 0 0 0 0 0 0.0507 0.9133 0.0807 H 0 0 0 0 0 0 -3.4147 2.0030 -2.6251 H 0 0 0 0 0 0 -3.3780 3.5536 -1.8417 H 0 0 0 0 0 0 -4.2351 0.9040 -0.5687 H 0 0 0 0 0 0 -5.3034 2.2078 -1.0181 H 0 0 0 0 0 0 -4.3564 3.6819 0.6869 H 0 0 0 0 0 0 -4.7779 2.1728 1.4581 H 0 0 0 0 0 0 -2.4977 3.0327 2.1365 H 0 0 0 0 0 0 -2.4371 1.4312 1.4420 H 0 0 0 0 0 0 -0.6363 2.9092 0.4986 H 0 0 0 0 0 0 -1.8267 4.0355 -0.0444 H 0 0 0 0 0 0 0.0551 -0.6696 -2.2475 H 0 0 0 0 0 0 -0.9273 -1.2696 2.2285 H 0 0 0 0 0 0 -3.3612 -1.2452 2.7643 H 0 0 0 0 0 0 -4.2656 -2.1974 -1.3539 H 0 0 0 0 0 0 -1.8312 -2.2238 -1.8769 H 0 0 0 0 0 0 -5.6480 -2.0732 2.0667 H 0 0 0 0 0 0 -5.8355 -0.6671 1.0108 H 0 0 0 0 0 0 -6.0275 -2.2994 0.3604 H 0 0 0 0 0 0 6.8798 -0.3545 0.9727 H 0 0 0 0 0 0 7.0929 -1.9617 0.5300 H 0 0 0 0 0 0 5.1625 -2.9966 -0.4863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 34 1 0 0 0 8 9 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 18 1 0 0 0 9 37 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 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 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 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 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 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 30 58 1 0 0 0 M CHG 1 1 1 M END > ZINC02047416 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_18_10_8_37 > -23.917 > 0.00011053 > 1 $$$$ ZINC03834126 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 4.4834 1.2133 1.8758 C 0 3 0 0 0 0 4.0821 1.7813 0.5592 C 0 0 0 0 0 0 5.0207 1.9603 -0.4834 C 0 0 0 0 0 0 4.5841 2.3576 -1.7634 C 0 0 0 0 0 0 3.2079 2.5074 -2.0227 C 0 0 0 0 0 0 2.2681 2.3162 -0.9883 C 0 0 0 0 0 0 2.7207 2.0498 0.3188 C 0 0 0 0 0 0 0.7783 2.2393 -1.3006 C 0 0 0 0 0 0 0.1163 0.9463 -0.7448 C 0 0 1 0 0 0 -1.2913 0.7453 -1.3280 C 0 0 0 0 0 0 -1.3709 0.0126 -2.3161 O 0 0 0 0 0 0 -2.3795 1.2891 -0.7301 N 0 0 0 0 0 0 -2.3676 2.1731 0.4452 C 0 0 0 0 0 0 -3.0093 1.4550 1.6455 C 0 0 0 0 0 0 -4.4385 0.9839 1.3153 C 0 0 0 0 0 0 -4.4543 0.1789 0.0021 C 0 0 0 0 0 0 -3.7457 0.9300 -1.1398 C 0 0 0 0 0 0 -5.0543 0.1865 2.4730 C 0 0 0 0 0 0 0.9572 -0.2161 -1.0754 N 0 0 1 0 0 0 1.3486 -1.3646 0.1323 S 0 0 0 0 0 0 2.1902 -2.3762 -0.5162 O 0 0 0 0 0 0 1.8753 -0.6226 1.2921 O 0 0 0 0 0 0 -0.2394 -2.0884 0.5417 C 0 0 0 0 0 0 -0.7740 -1.9191 1.8338 C 0 0 0 0 0 0 -2.0399 -2.4566 2.1397 C 0 0 0 0 0 0 -2.7671 -3.1568 1.1538 C 0 0 0 0 0 0 -2.2259 -3.3193 -0.1395 C 0 0 0 0 0 0 -0.9587 -2.7861 -0.4469 C 0 0 0 0 0 0 -4.1344 -3.7236 1.4778 C 0 0 0 0 0 0 5.2554 0.0800 1.8071 N 0 0 0 0 0 0 4.0822 1.7763 2.9573 N 0 0 0 0 0 0 6.0745 1.7857 -0.3163 H 0 0 0 0 0 0 5.2971 2.4936 -2.5657 H 0 0 0 0 0 0 2.8784 2.7253 -3.0299 H 0 0 0 0 0 0 2.0060 1.9024 1.1162 H 0 0 0 0 0 0 0.2903 3.1250 -0.8926 H 0 0 0 0 0 0 0.6376 2.2901 -2.3823 H 0 0 0 0 0 0 0.0500 0.9963 0.3406 H 0 0 0 0 0 0 -1.3825 2.5489 0.7125 H 0 0 0 0 0 0 -2.9494 3.0652 0.2067 H 0 0 0 0 0 0 -3.0302 2.1231 2.5078 H 0 0 0 0 0 0 -2.3949 0.6008 1.9322 H 0 0 0 0 0 0 -5.0546 1.8723 1.1644 H 0 0 0 0 0 0 -5.4819 -0.0453 -0.2877 H 0 0 0 0 0 0 -3.9638 -0.7831 0.1510 H 0 0 0 0 0 0 -4.2942 1.8405 -1.3850 H 0 0 0 0 0 0 -3.7727 0.3206 -2.0451 H 0 0 0 0 0 0 -4.4890 -0.7225 2.6787 H 0 0 0 0 0 0 -5.0804 0.7772 3.3893 H 0 0 0 0 0 0 -6.0799 -0.1068 2.2455 H 0 0 0 0 0 0 0.5716 -0.6770 -1.9054 H 0 0 0 0 0 0 -0.2172 -1.3788 2.5845 H 0 0 0 0 0 0 -2.4527 -2.3276 3.1305 H 0 0 0 0 0 0 -2.7811 -3.8499 -0.9008 H 0 0 0 0 0 0 -0.5412 -2.9032 -1.4367 H 0 0 0 0 0 0 -4.3124 -4.6487 0.9283 H 0 0 0 0 0 0 -4.2271 -3.9443 2.5417 H 0 0 0 0 0 0 -4.9133 -3.0100 1.2072 H 0 0 0 0 0 0 5.3356 -0.3923 0.9170 H 0 0 0 0 0 0 5.4055 -0.5505 2.5761 H 0 0 0 0 0 0 4.4081 1.2983 3.7807 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 2 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 9 19 1 0 0 0 9 38 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 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 18 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 48 1 0 0 0 18 49 1 0 0 0 18 50 1 0 0 0 19 20 1 0 0 0 19 51 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 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 56 1 0 0 0 29 57 1 0 0 0 29 58 1 0 0 0 30 59 1 0 0 0 30 60 1 0 0 0 31 61 1 0 0 0 M CHG 1 1 1 M END > ZINC03834126 > 12 > CORINA 3.44 0027 09.01.2008 > 0.99 > 9_S_19_10_8_38 > -28.6889 > 9.64478e-05 > 1 $$$$ ZINC03831937 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -1.3542 -2.5687 0.4989 C 0 0 0 0 0 0 -0.0126 -1.8970 0.2324 C 0 0 0 0 0 0 1.1247 -2.3323 0.8174 C 0 0 0 0 0 0 2.3600 -1.7376 0.5695 N 0 0 0 0 0 0 2.4538 -0.7405 -0.2536 C 0 0 0 0 0 0 1.2206 -0.1963 -0.9735 C 0 0 0 0 0 0 1.3558 0.7289 -1.7849 O 0 0 0 0 0 0 0.0317 -0.7903 -0.6638 N 0 0 0 0 0 0 -1.1941 -0.3062 -1.3316 C 0 0 0 0 0 0 -2.0740 0.5328 -0.4015 C 0 0 0 0 0 0 -1.5814 1.1717 0.5254 O 0 0 0 0 0 0 -3.3873 0.5383 -0.6566 N 0 0 0 0 0 0 -4.3664 1.2707 0.1389 C 0 0 0 0 0 0 -5.8091 0.7940 -0.1440 C 0 0 1 0 0 0 -5.9525 -0.7206 0.1123 C 0 0 0 0 0 0 -7.3973 -1.1629 -0.1267 C 0 0 0 0 0 0 -8.3689 -0.3224 0.7143 C 0 0 2 0 0 0 -6.8640 1.5615 0.7005 C 0 0 1 0 0 0 -6.8726 3.0771 0.4432 C 0 0 0 0 0 0 -9.7102 -0.6844 0.3412 N 0 0 0 0 0 0 3.6033 -0.0545 -0.5987 N 0 0 0 0 0 0 4.9258 -0.3138 -0.0547 C 0 0 0 0 0 0 5.9808 0.6259 -0.6609 C 0 0 0 0 0 0 7.4198 0.3422 -0.1843 C 0 0 0 0 0 0 7.6215 0.6572 1.3147 C 0 0 0 0 0 0 9.0681 0.3938 1.7643 C 0 0 0 0 0 0 10.0719 1.1803 0.9089 C 0 0 0 0 0 0 9.8855 0.8658 -0.5825 C 0 0 0 0 0 0 8.4395 1.1339 -1.0296 C 0 0 0 0 0 0 -8.2131 1.0842 0.3930 N 0 0 2 0 0 0 -1.2261 -3.4199 1.1685 H 0 0 0 0 0 0 -2.0502 -1.8861 0.9862 H 0 0 0 0 0 0 -1.8025 -2.9521 -0.4171 H 0 0 0 0 0 0 1.1342 -3.1678 1.5038 H 0 0 0 0 0 0 -0.9796 0.3048 -2.2093 H 0 0 0 0 0 0 -1.7590 -1.1502 -1.7231 H 0 0 0 0 0 0 -3.7309 0.0060 -1.4404 H 0 0 0 0 0 0 -4.1410 1.1573 1.2015 H 0 0 0 0 0 0 -4.2524 2.3295 -0.0942 H 0 0 0 0 0 0 -6.0237 0.9820 -1.1978 H 0 0 0 0 0 0 -5.2909 -1.2982 -0.5323 H 0 0 0 0 0 0 -5.6676 -0.9500 1.1397 H 0 0 0 0 0 0 -7.6307 -1.0690 -1.1887 H 0 0 0 0 0 0 -7.5047 -2.2203 0.1206 H 0 0 0 0 0 0 -8.2152 -0.4982 1.7815 H 0 0 0 0 0 0 -6.6697 1.3913 1.7615 H 0 0 0 0 0 0 -7.0088 3.3011 -0.6157 H 0 0 0 0 0 0 -7.6742 3.5721 0.9924 H 0 0 0 0 0 0 -5.9434 3.5464 0.7655 H 0 0 0 0 0 0 -10.4034 -0.1953 0.8865 H 0 0 0 0 0 0 -9.8641 -0.4300 -0.6245 H 0 0 0 0 0 0 3.4909 0.7157 -1.2477 H 0 0 0 0 0 0 4.8795 -0.1968 1.0288 H 0 0 0 0 0 0 5.1911 -1.3546 -0.2490 H 0 0 0 0 0 0 5.9482 0.5234 -1.7467 H 0 0 0 0 0 0 5.7228 1.6638 -0.4448 H 0 0 0 0 0 0 7.6195 -0.7199 -0.3378 H 0 0 0 0 0 0 7.3635 1.6987 1.5120 H 0 0 0 0 0 0 6.9512 0.0541 1.9269 H 0 0 0 0 0 0 9.2837 -0.6733 1.6936 H 0 0 0 0 0 0 9.1850 0.6617 2.8150 H 0 0 0 0 0 0 11.0911 0.9426 1.2162 H 0 0 0 0 0 0 9.9398 2.2499 1.0783 H 0 0 0 0 0 0 10.1403 -0.1778 -0.7721 H 0 0 0 0 0 0 10.5760 1.4644 -1.1777 H 0 0 0 0 0 0 8.3351 0.8730 -2.0836 H 0 0 0 0 0 0 8.2300 2.2021 -0.9562 H 0 0 0 0 0 0 -8.8517 1.6356 0.9491 H 0 0 0 0 0 0 1 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 5 6 1 0 0 0 5 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 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 13 39 1 0 0 0 14 18 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 17 1 0 0 0 16 43 1 0 0 0 16 44 1 0 0 0 17 20 1 0 0 0 17 30 1 0 0 0 17 45 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 18 46 1 0 0 0 19 47 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 21 22 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 29 1 0 0 0 24 25 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 27 1 0 0 0 26 60 1 0 0 0 26 61 1 0 0 0 27 28 1 0 0 0 27 62 1 0 0 0 27 63 1 0 0 0 28 29 1 0 0 0 28 64 1 0 0 0 28 65 1 0 0 0 29 66 1 0 0 0 29 67 1 0 0 0 30 68 1 0 0 0 M END > ZINC03831937 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_18_13_15_40 > 17_R_30_20_16_45 > 18_R_30_14_19_46 > -4.59513 > 0.000101628 > 1 $$$$ ZINC03814029 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 0.9397 -4.3391 -0.4695 C 0 0 0 0 0 0 0.1704 -3.0367 -0.2853 C 0 0 0 0 0 0 -1.0513 -2.8687 -0.8217 C 0 0 0 0 0 0 -1.7440 -1.6181 -0.6387 C 0 0 0 0 0 0 -1.1773 -0.6155 0.0654 C 0 0 0 0 0 0 0.1583 -0.7780 0.6487 C 0 0 0 0 0 0 0.7077 0.1505 1.2532 O 0 0 0 0 0 0 0.7800 -1.9837 0.4568 N 0 0 0 0 0 0 2.0751 -2.2015 1.1394 C 0 0 0 0 0 0 3.2615 -1.8401 0.2437 C 0 0 0 0 0 0 4.0881 -2.6929 -0.0689 O 0 0 0 0 0 0 3.3555 -0.5642 -0.1581 N 0 0 0 0 0 0 4.3488 -0.0487 -1.0945 C 0 0 0 0 0 0 5.5614 0.6051 -0.3923 C 0 0 0 0 0 0 6.5231 1.2024 -1.4405 C 0 0 0 0 0 0 7.7690 1.8361 -0.7997 C 0 0 0 0 0 0 8.5159 0.8181 0.0821 C 0 0 0 0 0 0 7.5719 0.2576 1.1601 C 0 0 0 0 0 0 6.3222 -0.3760 0.5288 C 0 0 0 0 0 0 -1.7789 0.6374 0.2703 N 0 0 0 0 0 0 -3.3475 1.1436 -0.1898 S 0 0 0 0 0 0 -3.4556 2.5454 0.2330 O 0 0 0 0 0 0 -3.5340 0.7703 -1.5982 O 0 0 0 0 0 0 -4.4557 0.1279 0.8702 C 0 0 0 0 0 0 -5.9128 0.3890 0.5354 C 0 0 0 0 0 0 -6.6085 1.4407 1.1698 C 0 0 0 0 0 0 -7.9630 1.6768 0.8663 C 0 0 0 0 0 0 -8.6282 0.8638 -0.0712 C 0 0 0 0 0 0 -7.9369 -0.1844 -0.7080 C 0 0 0 0 0 0 -6.5823 -0.4224 -0.4061 C 0 0 0 0 0 0 9.7132 1.4232 0.6937 N 0 3 0 0 0 0 0.9391 -4.9243 0.4506 H 0 0 0 0 0 0 0.4778 -4.9530 -1.2438 H 0 0 0 0 0 0 1.9695 -4.1713 -0.7828 H 0 0 0 0 0 0 -1.5173 -3.6601 -1.3935 H 0 0 0 0 0 0 -2.7141 -1.5058 -1.0995 H 0 0 0 0 0 0 2.1782 -3.2343 1.4691 H 0 0 0 0 0 0 2.1550 -1.6318 2.0667 H 0 0 0 0 0 0 2.6440 0.0762 0.1752 H 0 0 0 0 0 0 3.8483 0.6854 -1.7274 H 0 0 0 0 0 0 4.6795 -0.8431 -1.7677 H 0 0 0 0 0 0 5.1839 1.4235 0.2239 H 0 0 0 0 0 0 5.9991 1.9517 -2.0368 H 0 0 0 0 0 0 6.8294 0.4229 -2.1409 H 0 0 0 0 0 0 8.4199 2.2132 -1.5907 H 0 0 0 0 0 0 7.4618 2.7026 -0.2110 H 0 0 0 0 0 0 8.8531 -0.0080 -0.5482 H 0 0 0 0 0 0 7.2579 1.0475 1.8450 H 0 0 0 0 0 0 8.0794 -0.4952 1.7660 H 0 0 0 0 0 0 5.6676 -0.7257 1.3280 H 0 0 0 0 0 0 6.6016 -1.2667 -0.0375 H 0 0 0 0 0 0 -1.2481 1.2999 0.8377 H 0 0 0 0 0 0 -4.2175 -0.9211 0.7179 H 0 0 0 0 0 0 -4.2524 0.3788 1.9087 H 0 0 0 0 0 0 -6.1089 2.0806 1.8833 H 0 0 0 0 0 0 -8.4915 2.4861 1.3491 H 0 0 0 0 0 0 -9.6666 1.0482 -0.3063 H 0 0 0 0 0 0 -8.4457 -0.8030 -1.4330 H 0 0 0 0 0 0 -6.0637 -1.2242 -0.9120 H 0 0 0 0 0 0 9.4449 2.1937 1.2890 H 0 0 0 0 0 0 10.1991 0.7299 1.2454 H 0 0 0 0 0 0 10.3331 1.7600 -0.0295 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 35 1 0 0 0 4 5 2 0 0 0 4 36 1 0 0 0 5 6 1 0 0 0 5 20 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 2 0 0 0 10 12 1 0 0 0 12 13 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 19 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 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 18 49 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 52 1 0 0 0 21 22 2 0 0 0 21 23 2 0 0 0 21 24 1 0 0 0 24 25 1 0 0 0 24 53 1 0 0 0 24 54 1 0 0 0 25 30 2 0 0 0 25 26 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 28 57 1 0 0 0 29 30 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 CHG 1 31 1 M END > ZINC03814029 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -17.3413 > 0.000104134 > 1 $$$$ ZINC03834161 3D Structure written by MMmdl. 57 62 0 0 1 0 999 V2000 5.6329 1.9294 -1.2553 C 0 3 0 0 0 0 4.3918 1.1611 -0.8891 C 0 0 0 0 0 0 3.2666 1.1760 -1.7457 C 0 0 0 0 0 0 2.0852 0.4889 -1.4000 C 0 0 0 0 0 0 1.9995 -0.2397 -0.1924 C 0 0 0 0 0 0 3.1351 -0.2856 0.6521 C 0 0 0 0 0 0 4.3157 0.4098 0.3086 C 0 0 0 0 0 0 0.6610 -0.8963 0.1836 C 0 0 2 0 0 0 0.2595 -0.8573 1.6764 C 0 0 2 0 0 0 -0.6781 -2.0467 1.8724 C 0 0 2 0 0 0 -0.5157 -2.9549 0.6313 C 0 0 2 0 0 0 1.6400 -3.1719 -0.3959 C 0 0 0 0 0 0 1.1052 -4.5799 -0.1501 C 0 0 0 0 0 0 0.0539 -4.3546 0.9337 C 0 0 0 0 0 0 -2.0440 -1.3744 1.9702 C 0 0 0 0 0 0 -3.0819 -2.0212 1.8998 O 0 0 0 0 0 0 -1.9268 -0.0437 2.0440 N 0 0 0 0 0 0 -0.6475 0.3328 1.9403 C 0 0 0 0 0 0 -0.2039 1.4766 1.9512 O 0 0 0 0 0 0 -3.0568 0.8740 1.8591 C 0 0 0 0 0 0 -2.9792 1.6662 0.5579 C 0 0 0 0 0 0 -3.0538 3.0797 0.5649 C 0 0 0 0 0 0 -2.9835 3.8146 -0.6444 C 0 0 0 0 0 0 -2.8456 3.1505 -1.8839 C 0 0 0 0 0 0 -2.7824 1.7490 -1.8691 C 0 0 0 0 0 0 -2.8373 1.0285 -0.6921 C 0 0 0 0 0 0 -2.7354 -0.2994 -0.9796 O 0 0 0 0 0 0 -2.8639 -0.3836 -2.3783 C 0 0 0 0 0 0 -2.6756 0.8940 -2.9172 O 0 0 0 0 0 0 6.2681 2.5846 -0.2277 N 0 0 0 0 0 0 5.9963 1.9540 -2.4842 N 0 0 0 0 0 0 0.4528 -2.2921 -0.2794 N 0 3 2 0 0 0 3.2977 1.7367 -2.6721 H 0 0 0 0 0 0 1.2345 0.5593 -2.0668 H 0 0 0 0 0 0 3.1202 -0.8349 1.5834 H 0 0 0 0 0 0 5.1646 0.3569 0.9774 H 0 0 0 0 0 0 -0.0937 -0.3381 -0.3784 H 0 0 0 0 0 0 1.0883 -0.8990 2.3808 H 0 0 0 0 0 0 -0.4861 -2.5669 2.8121 H 0 0 0 0 0 0 -1.4590 -3.0614 0.0886 H 0 0 0 0 0 0 2.1345 -3.0712 -1.3637 H 0 0 0 0 0 0 2.3693 -2.9397 0.3815 H 0 0 0 0 0 0 0.6370 -4.9756 -1.0537 H 0 0 0 0 0 0 1.8818 -5.2847 0.1537 H 0 0 0 0 0 0 0.5376 -4.3851 1.9118 H 0 0 0 0 0 0 -0.7166 -5.1288 0.9346 H 0 0 0 0 0 0 -3.0814 1.5629 2.7051 H 0 0 0 0 0 0 -4.0132 0.3471 1.8784 H 0 0 0 0 0 0 -3.1686 3.6135 1.4982 H 0 0 0 0 0 0 -3.0503 4.8935 -0.6202 H 0 0 0 0 0 0 -2.8104 3.7014 -2.8129 H 0 0 0 0 0 0 -2.1445 -1.0799 -2.8067 H 0 0 0 0 0 0 -3.8737 -0.7211 -2.6260 H 0 0 0 0 0 0 5.8813 2.6285 0.7036 H 0 0 0 0 0 0 7.0821 3.1726 -0.3263 H 0 0 0 0 0 0 6.8279 2.5037 -2.6421 H 0 0 0 0 0 0 0.0323 -2.2614 -1.1996 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 2 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 32 1 0 0 0 8 37 1 0 0 0 9 18 1 0 0 0 9 10 1 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 15 1 0 0 0 10 39 1 0 0 0 11 14 1 0 0 0 11 32 1 0 0 0 11 40 1 0 0 0 12 13 1 0 0 0 12 32 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 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 20 1 0 0 0 18 19 2 0 0 0 20 21 1 0 0 0 20 47 1 0 0 0 20 48 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 51 1 0 0 0 25 29 1 0 0 0 25 26 1 0 0 0 26 27 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 28 52 1 0 0 0 28 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 M CHG 2 1 1 32 1 M END > ZINC03834161 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_32_5_9_37 > 9_S_18_8_10_38 > 10_R_15_11_9_39 > 11_S_32_10_14_40 > 32_S_8_11_12_57 > 85.4035 > 0.000100145 > 1 $$$$