ZINC00330141 3D Structure written by MMmdl. 15 15 0 0 1 0 999 V2000 -0.0066 2.2027 -0.0013 C 0 0 0 0 0 0 -1.2019 1.4523 -0.0166 C 0 0 0 0 0 0 -1.1463 0.0455 -0.0540 C 0 0 0 0 0 0 0.1007 -0.6042 -0.0998 C 0 0 0 0 0 0 1.2902 0.1425 -0.0751 C 0 0 0 0 0 0 1.2431 1.5480 -0.0238 C 0 0 0 0 0 0 2.4687 -0.5344 -0.1148 O 0 0 0 0 0 0 0.1586 -1.9637 -0.2043 O 0 0 0 0 0 0 -2.2877 -0.7014 -0.0221 O 0 0 0 0 0 0 -0.0478 3.2816 0.0330 H 0 0 0 0 0 0 -2.1576 1.9554 0.0123 H 0 0 0 0 0 0 2.1602 2.1190 -0.0094 H 0 0 0 0 0 0 2.2478 -1.4579 -0.1368 H 0 0 0 0 0 0 -0.6094 -2.2721 -0.6641 H 0 0 0 0 0 0 -2.1985 -1.4408 0.5615 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 10 1 0 0 0 2 3 2 0 0 0 2 11 1 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 5 7 1 0 0 0 6 12 1 0 0 0 7 13 1 0 0 0 8 14 1 0 0 0 9 15 1 0 0 0 M END > ZINC00330141 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -16.1297 > 0.000191625 > 1 $$$$ ZINC00392003 3D Structure written by MMmdl. 15 15 0 0 1 0 999 V2000 -2.2559 0.2074 -0.0949 C 0 0 0 0 0 0 -1.5624 1.3545 -0.1399 C 0 0 0 0 0 0 -0.1437 1.5453 0.0856 C 0 0 0 0 0 0 0.8629 0.6505 0.0049 C 0 0 0 0 0 0 0.7333 -0.8064 -0.2616 C 0 0 0 0 0 0 1.6838 -1.4266 -0.7377 O 0 0 0 0 0 0 -0.4812 -1.5671 0.0803 C 0 0 0 0 0 0 -1.7450 -1.1170 0.1854 C 0 0 0 0 0 0 2.1227 1.0795 0.1854 O 0 0 0 0 0 0 -3.3136 0.2757 -0.3094 H 0 0 0 0 0 0 -2.1273 2.2428 -0.3864 H 0 0 0 0 0 0 0.1345 2.5650 0.3079 H 0 0 0 0 0 0 -0.3079 -2.6125 0.2875 H 0 0 0 0 0 0 -2.4811 -1.8529 0.4751 H 0 0 0 0 0 0 2.0983 2.0113 0.3212 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 10 1 0 0 0 2 3 1 0 0 0 2 11 1 0 0 0 3 4 2 0 0 0 3 12 1 0 0 0 4 5 1 0 0 0 4 9 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 13 1 0 0 0 8 14 1 0 0 0 9 15 1 0 0 0 M END > ZINC00392003 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 20.5809 > 0.000230626 > 1 $$$$ ZINC03814484 3D Structure written by MMmdl. 16 16 0 0 1 0 999 V2000 -0.4174 -1.4349 0.0625 C 0 0 0 0 0 0 0.9739 -1.6451 -0.0217 C 0 0 0 0 0 0 1.8365 -0.5456 -0.1739 C 0 0 0 0 0 0 1.3153 0.7587 -0.2175 C 0 0 0 0 0 0 -0.0733 0.9700 -0.1457 C 0 0 0 0 0 0 -0.9562 -0.1267 -0.0049 C 0 0 0 0 0 0 -2.4140 0.0917 0.0769 N 0 3 0 0 0 0 -2.8319 1.2436 0.0222 O 0 0 0 0 0 0 -3.1395 -0.8905 0.1961 O 0 5 0 0 0 0 2.1769 1.8112 -0.3023 O 0 0 0 0 0 0 3.1794 -0.7275 -0.3093 O 0 0 0 0 0 0 -1.0747 -2.2857 0.1733 H 0 0 0 0 0 0 1.3756 -2.6474 0.0168 H 0 0 0 0 0 0 -0.4604 1.9780 -0.1860 H 0 0 0 0 0 0 2.9757 1.6324 0.1732 H 0 0 0 0 0 0 3.5455 -0.0993 -0.9152 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 12 1 0 0 0 2 3 2 0 0 0 2 13 1 0 0 0 3 4 1 0 0 0 3 11 1 0 0 0 4 5 2 0 0 0 4 10 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 10 15 1 0 0 0 11 16 1 0 0 0 M CHG 2 7 1 9 -1 M END > ZINC03814484 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -9.99427 > 0.000202267 > 1 $$$$ ZINC03814483 3D Structure written by MMmdl. 22 22 0 0 1 0 999 V2000 0.8312 1.3505 -0.7012 C 0 0 0 0 0 0 -0.1577 0.1672 -0.7699 C 0 0 1 0 0 0 0.6219 -1.0300 -0.2227 C 0 0 0 0 0 0 1.9383 -0.6219 0.4257 C 0 0 2 0 0 0 2.1076 0.7895 -0.0997 C 0 0 0 0 0 0 3.1724 1.4027 -0.0415 O 0 0 0 0 0 0 3.0297 -1.4417 0.0393 O 0 0 0 0 0 0 0.2020 -2.1867 -0.2654 O 0 0 0 0 0 0 -1.4570 0.4216 0.0210 C 0 0 2 0 0 0 -2.5315 -0.6744 -0.1204 C 0 0 0 0 0 0 -3.7531 -0.1609 0.3912 O 0 0 0 0 0 0 -2.0784 1.5840 -0.4757 O 0 0 0 0 0 0 1.0327 1.7537 -1.6930 H 0 0 0 0 0 0 0.4562 2.1609 -0.0761 H 0 0 0 0 0 0 -0.3985 -0.0385 -1.8129 H 0 0 0 0 0 0 1.8340 -0.6055 1.5104 H 0 0 0 0 0 0 3.8196 -0.9852 0.2947 H 0 0 0 0 0 0 -1.2399 0.5796 1.0794 H 0 0 0 0 0 0 -2.2551 -1.5770 0.4273 H 0 0 0 0 0 0 -2.6677 -0.9566 -1.1663 H 0 0 0 0 0 0 -4.4101 -0.8419 0.3410 H 0 0 0 0 0 0 -2.9914 1.4683 -0.2141 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 1 14 1 0 0 0 2 9 1 0 0 0 2 3 1 0 0 0 2 15 1 0 0 0 3 4 1 0 0 0 3 8 2 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 4 16 1 0 0 0 5 6 2 0 0 0 7 17 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 9 18 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 M END > ZINC03814483 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 2_R_3_9_1_15 > 4_S_7_3_5_16 > 9_R_12_10_2_18 > 11.2281 > 0.000100141 > 1 $$$$ ZINC03814485 3D Structure written by MMmdl. 17 17 0 0 1 0 999 V2000 0.2357 -1.1692 0.0832 C 0 0 0 0 0 0 0.9828 0.0262 0.0096 C 0 0 0 0 0 0 0.3110 1.2612 -0.1317 C 0 0 0 0 0 0 -1.0954 1.3074 -0.1994 C 0 0 0 0 0 0 -1.8293 0.1044 -0.1245 C 0 0 0 0 0 0 -1.1680 -1.1272 0.0160 C 0 0 0 0 0 0 -1.9124 -2.2730 0.0853 O 0 0 0 0 0 0 -3.1884 0.0642 -0.1823 O 0 0 0 0 0 0 -1.7303 2.5096 -0.3361 O 0 0 0 0 0 0 2.4805 -0.0171 0.0811 C 0 0 0 0 0 0 3.0377 -1.1300 0.2063 O 0 0 0 0 0 0 3.1131 1.0595 0.0130 O 0 5 0 0 0 0 0.7660 -2.1045 0.1912 H 0 0 0 0 0 0 0.9018 2.1641 -0.1861 H 0 0 0 0 0 0 -1.3424 -3.0219 0.1783 H 0 0 0 0 0 0 -3.3789 -0.8616 -0.1077 H 0 0 0 0 0 0 -1.1077 3.2163 -0.3714 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 13 1 0 0 0 2 3 2 0 0 0 2 10 1 0 0 0 3 4 1 0 0 0 3 14 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 15 1 0 0 0 8 16 1 0 0 0 9 17 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 M CHG 1 12 -1 M END > ZINC03814485 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -33.9279 > 3.93743e-05 > 1 $$$$ ZINC00021789 3D Structure written by MMmdl. 21 21 0 0 1 0 999 V2000 -4.3696 0.5674 0.1027 C 0 0 0 0 0 0 -2.9586 0.6643 0.0229 O 0 0 0 0 0 0 -2.2216 -0.4602 0.0074 C 0 0 0 0 0 0 -2.7078 -1.5909 0.0577 O 0 0 0 0 0 0 -0.7584 -0.1987 -0.0778 C 0 0 0 0 0 0 0.1367 -1.2959 -0.0943 C 0 0 0 0 0 0 1.5250 -1.0815 -0.1804 C 0 0 0 0 0 0 2.0284 0.2296 -0.2269 C 0 0 0 0 0 0 1.1501 1.3238 -0.2196 C 0 0 0 0 0 0 -0.2393 1.1189 -0.1474 C 0 0 0 0 0 0 1.6877 2.5713 -0.2718 O 0 0 0 0 0 0 3.3758 0.4432 -0.2441 O 0 0 0 0 0 0 2.3935 -2.1320 -0.2425 O 0 0 0 0 0 0 -4.7703 0.0185 -0.7505 H 0 0 0 0 0 0 -4.6729 0.0574 1.0181 H 0 0 0 0 0 0 -4.8112 1.5638 0.1052 H 0 0 0 0 0 0 -0.2422 -2.3079 -0.0519 H 0 0 0 0 0 0 -0.8923 1.9798 -0.1393 H 0 0 0 0 0 0 2.6295 2.4563 -0.3202 H 0 0 0 0 0 0 3.8077 -0.2849 0.1803 H 0 0 0 0 0 0 3.0383 -2.0091 -0.9239 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 17 1 0 0 0 7 8 1 0 0 0 7 13 1 0 0 0 8 9 2 0 0 0 8 12 1 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 18 1 0 0 0 11 19 1 0 0 0 12 20 1 0 0 0 13 21 1 0 0 0 M END > ZINC00021789 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -28.3619 > 0.000117388 > 1 $$$$ ZINC03801154 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 -0.8446 -1.4774 0.8712 C 0 0 0 0 0 0 -2.2016 -1.7142 0.5767 C 0 0 0 0 0 0 -3.0140 -0.6510 0.1455 C 0 0 0 0 0 0 -2.4895 0.6448 0.0168 C 0 0 0 0 0 0 -1.1319 0.8852 0.3058 C 0 0 0 0 0 0 -0.3046 -0.1798 0.7264 C 0 0 0 0 0 0 1.1682 0.0679 1.0025 C 0 0 0 0 0 0 1.9778 0.2092 -0.3048 C 0 0 1 0 0 0 3.4673 0.2281 -0.0588 C 0 0 0 0 0 0 3.9306 -0.7634 0.5430 O 0 0 0 0 0 0 -3.3238 1.6437 -0.3976 O 0 0 0 0 0 0 -4.3239 -0.8338 -0.1589 O 0 0 0 0 0 0 4.1061 1.0759 -0.7034 O 0 5 0 0 0 0 1.8785 -0.9749 -1.1470 N 0 3 0 0 0 0 -0.2307 -2.2974 1.2180 H 0 0 0 0 0 0 -2.6237 -2.7029 0.6871 H 0 0 0 0 0 0 -0.7213 1.8802 0.2070 H 0 0 0 0 0 0 1.5594 -0.7329 1.6336 H 0 0 0 0 0 0 1.2728 0.9802 1.5922 H 0 0 0 0 0 0 1.6565 1.0882 -0.8659 H 0 0 0 0 0 0 -2.9407 2.5068 -0.3440 H 0 0 0 0 0 0 -4.6588 0.0241 -0.3953 H 0 0 0 0 0 0 0.9231 -1.2496 -1.2981 H 0 0 0 0 0 0 2.3777 -0.7681 -1.9985 H 0 0 0 0 0 0 2.4153 -1.6660 -0.6357 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 15 1 0 0 0 2 3 2 0 0 0 2 16 1 0 0 0 3 4 1 0 0 0 3 12 1 0 0 0 4 5 2 0 0 0 4 11 1 0 0 0 5 6 1 0 0 0 5 17 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 7 19 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 8 20 1 0 0 0 9 10 2 0 0 0 9 13 1 0 0 0 11 21 1 0 0 0 12 22 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 14 25 1 0 0 0 M CHG 2 13 -1 14 1 M END > ZINC03801154 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 8_S_14_9_7_20 > -111.011 > 0.000123609 > 1 $$$$ ZINC03814480 3D Structure written by MMmdl. 28 28 0 0 1 0 999 V2000 -6.0026 0.5073 -0.1373 C 0 0 0 0 0 0 -4.5072 0.8276 -0.2350 C 0 0 0 0 0 0 -3.6270 -0.3728 0.1406 C 0 0 0 0 0 0 -2.2165 -0.0307 0.0364 N 0 0 0 0 0 0 -1.2207 -0.8750 0.3274 C 0 0 0 0 0 0 -1.4064 -2.0380 0.6778 O 0 0 0 0 0 0 0.1657 -0.3439 0.1182 C 0 0 0 0 0 0 1.2058 -1.2352 -0.2379 C 0 0 0 0 0 0 2.5174 -0.7559 -0.4228 C 0 0 0 0 0 0 2.7885 0.6094 -0.2465 C 0 0 0 0 0 0 1.7687 1.4985 0.1206 C 0 0 0 0 0 0 0.4574 1.0292 0.3120 C 0 0 0 0 0 0 2.0942 2.8074 0.2838 O 0 0 0 0 0 0 4.0600 1.0556 -0.4318 O 0 0 0 0 0 0 3.5465 -1.5852 -0.7709 O 0 0 0 0 0 0 -6.6054 1.3746 -0.4083 H 0 0 0 0 0 0 -6.2768 -0.3088 -0.8067 H 0 0 0 0 0 0 -6.2790 0.2158 0.8766 H 0 0 0 0 0 0 -4.2808 1.6712 0.4189 H 0 0 0 0 0 0 -4.2783 1.1509 -1.2515 H 0 0 0 0 0 0 -3.8403 -1.2200 -0.5142 H 0 0 0 0 0 0 -3.8440 -0.6979 1.1601 H 0 0 0 0 0 0 -1.9681 0.8893 -0.2905 H 0 0 0 0 0 0 0.9814 -2.2851 -0.3655 H 0 0 0 0 0 0 -0.3080 1.7280 0.6157 H 0 0 0 0 0 0 3.0277 2.8642 0.1094 H 0 0 0 0 0 0 4.5588 0.2794 -0.6627 H 0 0 0 0 0 0 3.2832 -2.4917 -0.8336 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 23 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 24 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 M END > ZINC03814480 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -39.7157 > 7.98223e-05 > 1 $$$$ ZINC03814482 3D Structure written by MMmdl. 45 46 0 0 1 0 999 V2000 6.0601 -0.7906 -0.5352 C 0 0 0 0 0 0 4.8130 -0.4462 0.0387 C 0 0 0 0 0 0 4.6346 0.8413 0.6026 C 0 0 0 0 0 0 5.6856 1.7740 0.5610 C 0 0 0 0 0 0 6.9120 1.4277 -0.0231 C 0 0 0 0 0 0 7.1087 0.1495 -0.5678 C 0 0 0 0 0 0 8.3251 -0.1445 -1.1171 O 0 0 0 0 0 0 7.9339 2.3242 -0.0655 O 0 0 0 0 0 0 5.5569 3.0235 1.0783 O 0 0 0 0 0 0 3.7138 -1.4647 0.0794 C 0 0 0 0 0 0 3.9634 -2.6674 0.0995 O 0 0 0 0 0 0 2.4685 -0.9793 0.0185 N 0 0 0 0 0 0 1.2746 -1.8139 0.0100 C 0 0 0 0 0 0 -0.0003 -0.9567 0.0003 C 0 0 0 0 0 0 -1.2751 -1.8139 -0.0084 C 0 0 0 0 0 0 -2.4690 -0.9793 -0.0181 N 0 0 0 0 0 0 -3.7142 -1.4647 -0.0799 C 0 0 0 0 0 0 -3.9645 -2.6673 -0.0990 O 0 0 0 0 0 0 -4.8135 -0.4463 -0.0388 C 0 0 0 0 0 0 -4.6351 0.8413 -0.6026 C 0 0 0 0 0 0 -5.6861 1.7740 -0.5606 C 0 0 0 0 0 0 -6.9124 1.4277 0.0238 C 0 0 0 0 0 0 -7.1090 0.1495 0.5684 C 0 0 0 0 0 0 -6.0604 -0.7907 0.5355 C 0 0 0 0 0 0 -8.3252 -0.1445 1.1180 O 0 0 0 0 0 0 -7.9342 2.3243 0.0666 O 0 0 0 0 0 0 -5.5575 3.0235 -1.0779 O 0 0 0 0 0 0 6.1974 -1.7809 -0.9466 H 0 0 0 0 0 0 3.7063 1.1230 1.0772 H 0 0 0 0 0 0 8.3840 -1.0363 -1.4275 H 0 0 0 0 0 0 8.6466 1.8623 -0.4935 H 0 0 0 0 0 0 6.3960 3.4491 0.9369 H 0 0 0 0 0 0 2.3638 0.0209 -0.0458 H 0 0 0 0 0 0 1.3002 -2.4651 -0.8661 H 0 0 0 0 0 0 1.2848 -2.4648 0.8868 H 0 0 0 0 0 0 -0.0062 -0.3060 0.8762 H 0 0 0 0 0 0 0.0057 -0.3071 -0.8765 H 0 0 0 0 0 0 -1.2852 -2.4659 -0.8844 H 0 0 0 0 0 0 -1.3009 -2.4640 0.8685 H 0 0 0 0 0 0 -2.3644 0.0209 0.0462 H 0 0 0 0 0 0 -3.7070 1.1230 -1.0775 H 0 0 0 0 0 0 -6.1977 -1.7810 0.9469 H 0 0 0 0 0 0 -8.3841 -1.0363 1.4284 H 0 0 0 0 0 0 -8.6468 1.8624 0.4947 H 0 0 0 0 0 0 -6.3966 3.4491 -0.9362 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 10 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 32 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 2 0 0 0 17 19 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 22 23 2 0 0 0 22 26 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 24 42 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC03814482 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -76.1281 > 0.000123304 > 1 $$$$ ZINC03814486 3D Structure written by MMmdl. 51 52 0 0 1 0 999 V2000 7.3268 -0.6710 -0.5638 C 0 0 0 0 0 0 6.0823 -0.3392 0.0230 C 0 0 0 0 0 0 5.9008 0.9421 0.6001 C 0 0 0 0 0 0 6.9462 1.8812 0.5590 C 0 0 0 0 0 0 8.1700 1.5473 -0.0378 C 0 0 0 0 0 0 8.3697 0.2754 -0.5958 C 0 0 0 0 0 0 9.5834 -0.0066 -1.1573 O 0 0 0 0 0 0 9.1865 2.4500 -0.0799 O 0 0 0 0 0 0 6.8149 3.1252 1.0888 O 0 0 0 0 0 0 4.9894 -1.3646 0.0628 C 0 0 0 0 0 0 5.2471 -2.5659 0.0688 O 0 0 0 0 0 0 3.7411 -0.8858 0.0175 N 0 0 0 0 0 0 2.5513 -1.7239 0.0123 C 0 0 0 0 0 0 1.2781 -0.8653 0.0057 C 0 0 0 0 0 0 -0.0002 -1.7165 0.0016 C 0 0 0 0 0 0 -1.2785 -0.8654 -0.0042 C 0 0 0 0 0 0 -2.5516 -1.7240 -0.0094 C 0 0 0 0 0 0 -3.7415 -0.8860 -0.0164 N 0 0 0 0 0 0 -4.9897 -1.3650 -0.0627 C 0 0 0 0 0 0 -5.2479 -2.5662 -0.0671 O 0 0 0 0 0 0 -6.0827 -0.3397 -0.0231 C 0 0 0 0 0 0 -5.9013 0.9414 -0.6008 C 0 0 0 0 0 0 -6.9466 1.8805 -0.5600 C 0 0 0 0 0 0 -8.1703 1.5469 0.0370 C 0 0 0 0 0 0 -8.3700 0.2753 0.5957 C 0 0 0 0 0 0 -7.3271 -0.6711 0.5639 C 0 0 0 0 0 0 -9.5836 -0.0065 1.1574 O 0 0 0 0 0 0 -9.1869 2.4496 0.0788 O 0 0 0 0 0 0 -6.8154 3.1243 -1.0904 O 0 0 0 0 0 0 7.4663 -1.6566 -0.9854 H 0 0 0 0 0 0 4.9745 1.2138 1.0842 H 0 0 0 0 0 0 9.6442 -0.8951 -1.4764 H 0 0 0 0 0 0 9.8981 1.9956 -0.5177 H 0 0 0 0 0 0 7.6508 3.5562 0.9447 H 0 0 0 0 0 0 3.6275 0.1139 -0.0345 H 0 0 0 0 0 0 2.5756 -2.3748 -0.8639 H 0 0 0 0 0 0 2.5655 -2.3736 0.8898 H 0 0 0 0 0 0 1.2738 -0.2124 0.8800 H 0 0 0 0 0 0 1.2809 -0.2145 -0.8701 H 0 0 0 0 0 0 0.0032 -2.3717 -0.8710 H 0 0 0 0 0 0 -0.0036 -2.3700 0.8755 H 0 0 0 0 0 0 -1.2814 -0.2129 0.8704 H 0 0 0 0 0 0 -1.2742 -0.2141 -0.8797 H 0 0 0 0 0 0 -2.5656 -2.3755 -0.8856 H 0 0 0 0 0 0 -2.5762 -2.3732 0.8680 H 0 0 0 0 0 0 -3.6281 0.1137 0.0351 H 0 0 0 0 0 0 -4.9749 1.2129 -1.0851 H 0 0 0 0 0 0 -7.4666 -1.6566 0.9861 H 0 0 0 0 0 0 -9.6444 -0.8949 1.4769 H 0 0 0 0 0 0 -9.8984 1.9954 0.5169 H 0 0 0 0 0 0 -7.6513 3.5554 -0.9463 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 10 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 9 34 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 17 1 0 0 0 16 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 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 29 1 0 0 0 24 25 2 0 0 0 24 28 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 48 1 0 0 0 27 49 1 0 0 0 28 50 1 0 0 0 29 51 1 0 0 0 M END > ZINC03814486 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -78.1103 > 6.34881e-05 > 1 $$$$ ZINC03814487 3D Structure written by MMmdl. 54 55 0 0 1 0 999 V2000 7.9014 -1.1285 -0.6473 C 0 0 0 0 0 0 6.7654 -0.5424 -0.0399 C 0 0 0 0 0 0 6.8743 0.7380 0.5572 C 0 0 0 0 0 0 8.0994 1.4264 0.5154 C 0 0 0 0 0 0 9.2146 0.8428 -0.1019 C 0 0 0 0 0 0 9.1258 -0.4326 -0.6799 C 0 0 0 0 0 0 10.2429 -0.9641 -1.2609 O 0 0 0 0 0 0 10.4036 1.5019 -0.1448 O 0 0 0 0 0 0 8.2487 2.6603 1.0639 O 0 0 0 0 0 0 5.4751 -1.3048 -0.0001 C 0 0 0 0 0 0 5.4641 -2.5334 -0.0167 O 0 0 0 0 0 0 4.3612 -0.5643 -0.0201 N 0 0 0 0 0 0 3.0169 -1.1219 -0.0206 C 0 0 0 0 0 0 1.9624 -0.0057 -0.0198 C 0 0 0 0 0 0 0.5293 -0.5564 -0.0196 C 0 0 0 0 0 0 -0.5297 0.5564 -0.0196 C 0 0 0 0 0 0 -1.9629 0.0057 -0.0189 C 0 0 0 0 0 0 -3.0174 1.1219 -0.0197 C 0 0 0 0 0 0 -4.3617 0.5643 -0.0183 N 0 0 0 0 0 0 -5.4755 1.3049 0.0022 C 0 0 0 0 0 0 -5.4650 2.5335 -0.0156 O 0 0 0 0 0 0 -6.7657 0.5425 -0.0385 C 0 0 0 0 0 0 -6.8750 -0.7378 0.5588 C 0 0 0 0 0 0 -8.1000 -1.4263 0.5162 C 0 0 0 0 0 0 -9.2148 -0.8429 -0.1020 C 0 0 0 0 0 0 -9.1256 0.4324 -0.6803 C 0 0 0 0 0 0 -7.9014 1.1284 -0.6470 C 0 0 0 0 0 0 -10.2423 0.9636 -1.2622 O 0 0 0 0 0 0 -10.4037 -1.5021 -0.1457 O 0 0 0 0 0 0 -8.2497 -2.6600 1.0649 O 0 0 0 0 0 0 7.8179 -2.1138 -1.0843 H 0 0 0 0 0 0 6.0345 1.1978 1.0570 H 0 0 0 0 0 0 10.1048 -1.8396 -1.5918 H 0 0 0 0 0 0 10.9942 0.9099 -0.5977 H 0 0 0 0 0 0 9.1573 2.9002 0.9151 H 0 0 0 0 0 0 4.4676 0.4370 -0.0536 H 0 0 0 0 0 0 2.8938 -1.7601 -0.8979 H 0 0 0 0 0 0 2.8931 -1.7611 0.8559 H 0 0 0 0 0 0 2.1041 0.6301 0.8556 H 0 0 0 0 0 0 2.1035 0.6312 -0.8945 H 0 0 0 0 0 0 0.3864 -1.1948 -0.8928 H 0 0 0 0 0 0 0.3867 -1.1943 0.8542 H 0 0 0 0 0 0 -0.3867 1.1947 0.8538 H 0 0 0 0 0 0 -0.3872 1.1944 -0.8932 H 0 0 0 0 0 0 -2.1044 -0.6316 -0.8931 H 0 0 0 0 0 0 -2.1041 -0.6297 0.8569 H 0 0 0 0 0 0 -2.8931 1.7616 0.8564 H 0 0 0 0 0 0 -2.8947 1.7597 -0.8973 H 0 0 0 0 0 0 -4.4681 -0.4370 -0.0516 H 0 0 0 0 0 0 -6.0355 -1.1973 1.0593 H 0 0 0 0 0 0 -7.8176 2.1136 -1.0841 H 0 0 0 0 0 0 -10.1041 1.8390 -1.5933 H 0 0 0 0 0 0 -10.9940 -0.9102 -0.5992 H 0 0 0 0 0 0 -9.1581 -2.9001 0.9155 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 10 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 9 35 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 36 1 0 0 0 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 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 47 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 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 30 1 0 0 0 25 26 2 0 0 0 25 29 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 M END > ZINC03814487 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -77.9687 > 4.18575e-05 > 1 $$$$