ZINC03832240 3D Structure written by MMmdl. 24 26 0 0 1 0 999 V2000 -4.1589 1.4153 0.2415 C 0 0 0 0 0 0 -4.6587 0.1166 0.0322 C 0 0 0 0 0 0 -3.7662 -0.9560 -0.1605 C 0 0 0 0 0 0 -2.3725 -0.7583 -0.1489 C 0 0 0 0 0 0 -1.8825 0.5573 0.0623 C 0 0 0 0 0 0 -2.7690 1.6376 0.2571 C 0 0 0 0 0 0 -0.4900 0.7674 0.0764 C 0 0 0 0 0 0 0.3723 -0.3293 -0.1176 C 0 0 0 0 0 0 -0.2171 -1.5949 -0.3210 C 0 0 0 0 0 0 -1.5479 -1.8076 -0.3358 N 0 0 0 0 0 0 1.8264 -0.1482 -0.1103 C 0 0 0 0 0 0 2.7070 -1.1560 0.3972 C 0 0 0 0 0 0 4.0297 -0.8074 0.3252 C 0 0 0 0 0 0 4.2420 0.7732 -0.3657 S 0 0 0 0 0 0 2.5199 0.9523 -0.5518 C 0 0 0 0 0 0 -4.8430 2.2403 0.3904 H 0 0 0 0 0 0 -5.7251 -0.0584 0.0196 H 0 0 0 0 0 0 -4.1440 -1.9537 -0.3209 H 0 0 0 0 0 0 -2.3896 2.6359 0.4190 H 0 0 0 0 0 0 -0.0867 1.7541 0.2438 H 0 0 0 0 0 0 0.3951 -2.4692 -0.4873 H 0 0 0 0 0 0 2.3520 -2.0923 0.8035 H 0 0 0 0 0 0 4.8919 -1.3788 0.6381 H 0 0 0 0 0 0 2.1310 1.8591 -0.9913 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 2 3 2 0 0 0 2 17 1 0 0 0 3 4 1 0 0 0 3 18 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 24 1 0 0 0 M END > ZINC03832240 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -13.244 > 0.000124149 > 1 $$$$ ZINC03834023 3D Structure written by MMmdl. 24 26 0 0 1 0 999 V2000 4.4614 0.4289 0.0298 C 0 0 0 0 0 0 3.4940 1.4377 -0.1453 C 0 0 0 0 0 0 2.1177 1.1394 -0.1355 C 0 0 0 0 0 0 1.7211 -0.2085 0.0557 C 0 0 0 0 0 0 0.3465 -0.5145 0.0683 C 0 0 0 0 0 0 -0.5919 0.5224 -0.1094 C 0 0 0 0 0 0 -0.0921 1.8290 -0.2955 C 0 0 0 0 0 0 1.2218 2.1326 -0.3069 N 0 0 0 0 0 0 -2.0300 0.2380 -0.1047 C 0 0 0 0 0 0 -2.9857 1.1907 0.3737 C 0 0 0 0 0 0 -4.2790 0.7454 0.3023 C 0 0 0 0 0 0 -4.3709 -0.8626 -0.3506 S 0 0 0 0 0 0 -2.6392 -0.9205 -0.5222 C 0 0 0 0 0 0 2.6843 -1.2238 0.2313 C 0 0 0 0 0 0 4.0534 -0.9043 0.2182 C 0 0 0 0 0 0 2.3006 -2.5110 0.4121 F 0 0 0 0 0 0 5.5132 0.6773 0.0193 H 0 0 0 0 0 0 3.7992 2.4632 -0.2908 H 0 0 0 0 0 0 0.0202 -1.5321 0.2221 H 0 0 0 0 0 0 -0.7626 2.6617 -0.4503 H 0 0 0 0 0 0 -2.7045 2.1598 0.7600 H 0 0 0 0 0 0 -5.1829 1.2593 0.5965 H 0 0 0 0 0 0 -2.1830 -1.8089 -0.9343 H 0 0 0 0 0 0 4.7860 -1.6878 0.3535 H 0 0 0 0 0 0 1 15 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 14 2 0 0 0 5 6 2 0 0 0 5 19 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 21 1 0 0 0 11 12 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 24 1 0 0 0 M END > ZINC03834023 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -16.6244 > 0.000172297 > 1 $$$$ ZINC03834021 3D Structure written by MMmdl. 24 26 0 0 1 0 999 V2000 2.3057 -1.6826 -0.0007 C 0 0 0 0 0 0 3.6963 -1.4645 -0.0003 C 0 0 0 0 0 0 4.1999 -0.1520 0.0005 C 0 0 0 0 0 0 3.3174 0.9414 0.0008 C 0 0 0 0 0 0 1.9240 0.7492 0.0004 C 0 0 0 0 0 0 1.4257 -0.5795 -0.0004 C 0 0 0 0 0 0 0.0318 -0.7813 -0.0009 C 0 0 0 0 0 0 -0.8360 0.3318 -0.0005 C 0 0 0 0 0 0 -0.2315 1.6100 0.0003 C 0 0 0 0 0 0 1.1007 1.8152 0.0007 N 0 0 0 0 0 0 -2.3006 0.1462 -0.0009 C 0 0 0 0 0 0 -3.2200 1.2488 -0.0006 C 0 0 0 0 0 0 -4.5355 0.8686 -0.0011 C 0 0 0 0 0 0 -4.7067 -0.8575 -0.0020 S 0 0 0 0 0 0 -2.9770 -1.0529 -0.0017 C 0 0 0 0 0 0 5.5365 0.0578 0.0010 F 0 0 0 0 0 0 1.9240 -2.6928 -0.0013 H 0 0 0 0 0 0 4.3848 -2.2982 -0.0005 H 0 0 0 0 0 0 3.7115 1.9445 0.0014 H 0 0 0 0 0 0 -0.3595 -1.7855 -0.0015 H 0 0 0 0 0 0 -0.8174 2.5153 0.0006 H 0 0 0 0 0 0 -2.9160 2.2841 -0.0000 H 0 0 0 0 0 0 -5.4151 1.4965 -0.0010 H 0 0 0 0 0 0 -2.5807 -2.0566 -0.0021 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 19 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 20 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 21 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 22 1 0 0 0 13 14 1 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 24 1 0 0 0 M END > ZINC03834021 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -21.7288 > 9.22739e-05 > 1 $$$$ ZINC03832218 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 5.6377 0.5015 -0.0362 C 0 0 0 0 0 0 4.1531 0.1999 -0.0243 C 0 0 0 0 0 0 3.7023 -1.1266 0.1054 C 0 0 0 0 0 0 2.3224 -1.4160 0.1148 C 0 0 0 0 0 0 1.3866 -0.3557 -0.0103 C 0 0 0 0 0 0 -0.0061 -0.5929 -0.0062 C 0 0 0 0 0 0 -0.8989 0.4890 -0.1308 C 0 0 0 0 0 0 -0.3459 1.7787 -0.2583 C 0 0 0 0 0 0 0.9775 2.0255 -0.2637 N 0 0 0 0 0 0 1.8318 0.9893 -0.1433 C 0 0 0 0 0 0 3.2161 1.2430 -0.1489 C 0 0 0 0 0 0 -2.3473 0.2681 -0.1309 C 0 0 0 0 0 0 -3.2518 1.2141 0.4485 C 0 0 0 0 0 0 -4.5650 0.8353 0.3576 C 0 0 0 0 0 0 -4.7385 -0.6991 -0.4403 S 0 0 0 0 0 0 -3.0133 -0.8177 -0.6450 C 0 0 0 0 0 0 1.8789 -2.8635 0.2595 C 0 0 0 0 0 0 6.0314 0.4143 -1.0492 H 0 0 0 0 0 0 5.8355 1.5117 0.3234 H 0 0 0 0 0 0 6.1806 -0.1939 0.6046 H 0 0 0 0 0 0 4.4246 -1.9267 0.1983 H 0 0 0 0 0 0 -0.4003 -1.5903 0.1013 H 0 0 0 0 0 0 -0.9818 2.6448 -0.3693 H 0 0 0 0 0 0 3.5452 2.2651 -0.2522 H 0 0 0 0 0 0 -2.9193 2.1294 0.9170 H 0 0 0 0 0 0 -5.4404 1.3601 0.7125 H 0 0 0 0 0 0 -2.6020 -1.6805 -1.1480 H 0 0 0 0 0 0 1.2699 -2.9903 1.1552 H 0 0 0 0 0 0 1.2965 -3.1751 -0.6080 H 0 0 0 0 0 0 2.7327 -3.5366 0.3431 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 11 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 22 1 0 0 0 7 8 1 0 0 0 7 12 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 24 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 16 27 1 0 0 0 17 28 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 M END > ZINC03832218 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -8.99112 > 6.00615e-05 > 1 $$$$ ZINC00008076 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 -6.1412 0.6926 0.0845 C 0 0 0 0 0 0 -5.1809 -0.3399 -0.0831 O 0 0 0 0 0 0 -3.8465 -0.0019 -0.0394 C 0 0 0 0 0 0 -3.3626 1.3130 0.1620 C 0 0 0 0 0 0 -1.9775 1.5613 0.1914 C 0 0 0 0 0 0 -1.0681 0.4984 0.0196 C 0 0 0 0 0 0 0.3199 0.7361 0.0481 C 0 0 0 0 0 0 1.2056 -0.3453 -0.1230 C 0 0 0 0 0 0 0.6436 -1.6244 -0.3194 C 0 0 0 0 0 0 -0.6827 -1.8619 -0.3477 N 0 0 0 0 0 0 -1.5317 -0.8270 -0.1825 C 0 0 0 0 0 0 -2.9209 -1.0484 -0.2079 C 0 0 0 0 0 0 2.6556 -0.1358 -0.0998 C 0 0 0 0 0 0 3.5488 -1.1201 0.4317 C 0 0 0 0 0 0 4.8653 -0.7468 0.3722 C 0 0 0 0 0 0 5.0562 0.8289 -0.3360 S 0 0 0 0 0 0 3.3335 0.9723 -0.5464 C 0 0 0 0 0 0 -6.0570 1.4460 -0.6997 H 0 0 0 0 0 0 -7.1421 0.2655 0.0249 H 0 0 0 0 0 0 -6.0448 1.1716 1.0598 H 0 0 0 0 0 0 -4.0346 2.1478 0.2967 H 0 0 0 0 0 0 -1.6199 2.5683 0.3467 H 0 0 0 0 0 0 0.7025 1.7321 0.2094 H 0 0 0 0 0 0 1.2743 -2.4886 -0.4683 H 0 0 0 0 0 0 -3.2809 -2.0530 -0.3614 H 0 0 0 0 0 0 3.2066 -2.0581 0.8452 H 0 0 0 0 0 0 5.7341 -1.2976 0.7032 H 0 0 0 0 0 0 2.9335 1.8657 -1.0027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 25 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 M END > ZINC00008076 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -16.4763 > 0.000144048 > 1 $$$$ ZINC03832230 3D Structure written by MMmdl. 28 30 0 0 1 0 999 V2000 5.9061 -1.1705 0.2005 C 0 0 0 0 0 0 4.5397 -1.5570 0.2251 O 0 0 0 0 0 0 3.5840 -0.5771 0.0852 C 0 0 0 0 0 0 3.8682 0.7995 -0.0853 C 0 0 0 0 0 0 2.8185 1.7288 -0.2201 C 0 0 0 0 0 0 1.4732 1.3206 -0.1899 C 0 0 0 0 0 0 1.1941 -0.0587 -0.0199 C 0 0 0 0 0 0 2.2402 -0.9940 0.1165 C 0 0 0 0 0 0 -0.1488 -0.4809 0.0125 C 0 0 0 0 0 0 -1.1724 0.4771 -0.1239 C 0 0 0 0 0 0 -0.7874 1.8242 -0.2902 C 0 0 0 0 0 0 0.4955 2.2374 -0.3214 N 0 0 0 0 0 0 -2.5814 0.0754 -0.0968 C 0 0 0 0 0 0 -3.5941 0.9210 0.4588 C 0 0 0 0 0 0 -4.8493 0.3761 0.3986 C 0 0 0 0 0 0 -4.8332 -1.1974 -0.3395 S 0 0 0 0 0 0 -3.1086 -1.1050 -0.5614 C 0 0 0 0 0 0 6.1728 -0.7084 -0.7509 H 0 0 0 0 0 0 6.1413 -0.4844 1.0154 H 0 0 0 0 0 0 6.5318 -2.0543 0.3238 H 0 0 0 0 0 0 4.8818 1.1682 -0.1158 H 0 0 0 0 0 0 3.0366 2.7771 -0.3495 H 0 0 0 0 0 0 2.0221 -2.0432 0.2473 H 0 0 0 0 0 0 -0.3924 -1.5233 0.1500 H 0 0 0 0 0 0 -1.5289 2.6001 -0.4121 H 0 0 0 0 0 0 -3.3774 1.8882 0.8892 H 0 0 0 0 0 0 -5.7814 0.7990 0.7451 H 0 0 0 0 0 0 -2.5960 -1.9286 -1.0364 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 25 1 0 0 0 13 17 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 17 28 1 0 0 0 M END > ZINC03832230 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -20.9779 > 9.44837e-05 > 1 $$$$ ZINC00008079 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.4483 -3.1855 -0.3666 C 0 0 0 0 0 0 -3.7478 -1.8065 -0.2154 O 0 0 0 0 0 0 -2.7063 -0.9102 -0.1054 C 0 0 0 0 0 0 -1.3423 -1.2881 -0.1362 C 0 0 0 0 0 0 -0.3316 -0.3142 -0.0179 C 0 0 0 0 0 0 1.0259 -0.6897 -0.0486 C 0 0 0 0 0 0 2.0148 0.3087 0.0742 C 0 0 0 0 0 0 1.5825 1.6433 0.2206 C 0 0 0 0 0 0 0.2854 2.0074 0.2501 N 0 0 0 0 0 0 -0.6610 1.0549 0.1339 C 0 0 0 0 0 0 -2.0179 1.4188 0.1632 C 0 0 0 0 0 0 -3.0464 0.4534 0.0453 C 0 0 0 0 0 0 -4.3903 0.7650 0.0688 O 0 0 0 0 0 0 -4.7690 2.1245 0.2188 C 0 0 0 0 0 0 3.4577 -0.0113 0.0449 C 0 0 0 0 0 0 3.9832 -1.2091 -0.2342 C 0 0 0 0 0 0 5.4844 -1.2438 -0.1644 C 0 0 0 0 0 0 5.8695 0.1832 0.2645 C 0 0 0 0 0 0 4.5530 0.9805 0.3674 C 0 0 0 0 0 0 -2.8959 -3.5702 0.4917 H 0 0 0 0 0 0 -4.3790 -3.7483 -0.4375 H 0 0 0 0 0 0 -2.8805 -3.3727 -1.2789 H 0 0 0 0 0 0 -1.0533 -2.3200 -0.2500 H 0 0 0 0 0 0 1.2924 -1.7286 -0.1591 H 0 0 0 0 0 0 2.2913 2.4525 0.3162 H 0 0 0 0 0 0 -2.2361 2.4662 0.2796 H 0 0 0 0 0 0 -4.4127 2.5351 1.1644 H 0 0 0 0 0 0 -4.3972 2.7347 -0.6053 H 0 0 0 0 0 0 -5.8565 2.1964 0.2174 H 0 0 0 0 0 0 3.4298 -2.0985 -0.4948 H 0 0 0 0 0 0 5.8149 -1.9881 0.5609 H 0 0 0 0 0 0 5.8998 -1.4993 -1.1400 H 0 0 0 0 0 0 6.3845 0.1685 1.2261 H 0 0 0 0 0 0 6.5475 0.6391 -0.4582 H 0 0 0 0 0 0 4.5380 1.8082 -0.3429 H 0 0 0 0 0 0 4.4166 1.3844 1.3716 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 M END > ZINC00008079 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -1.50812 > 9.10988e-05 > 1 $$$$ ZINC00008075 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 -3.6149 3.2563 0.2610 C 0 0 0 0 0 0 -3.9786 1.8881 0.1627 O 0 0 0 0 0 0 -2.9803 0.9416 0.0751 C 0 0 0 0 0 0 -1.6004 1.2582 0.0685 C 0 0 0 0 0 0 -0.6369 0.2352 -0.0241 C 0 0 0 0 0 0 0.7365 0.5482 -0.0305 C 0 0 0 0 0 0 1.6779 -0.4952 -0.1205 C 0 0 0 0 0 0 1.1845 -1.8140 -0.2033 C 0 0 0 0 0 0 -0.1279 -2.1217 -0.1975 N 0 0 0 0 0 0 -1.0293 -1.1231 -0.1101 C 0 0 0 0 0 0 -2.4015 -1.4259 -0.1030 C 0 0 0 0 0 0 -3.3835 -0.4104 -0.0118 C 0 0 0 0 0 0 -4.7403 -0.6613 -0.0016 O 0 0 0 0 0 0 -5.1820 -2.0072 -0.0879 C 0 0 0 0 0 0 3.1145 -0.2078 -0.1305 C 0 0 0 0 0 0 4.0621 -1.0930 0.4756 C 0 0 0 0 0 0 5.3563 -0.6571 0.3704 C 0 0 0 0 0 0 5.4583 0.8584 -0.4745 S 0 0 0 0 0 0 3.7294 0.8913 -0.6790 C 0 0 0 0 0 0 -4.5180 3.8631 0.3258 H 0 0 0 0 0 0 -3.0244 3.4488 1.1577 H 0 0 0 0 0 0 -3.0598 3.5857 -0.6183 H 0 0 0 0 0 0 -1.2632 2.2797 0.1339 H 0 0 0 0 0 0 1.0674 1.5728 0.0431 H 0 0 0 0 0 0 1.8598 -2.6532 -0.2864 H 0 0 0 0 0 0 -2.6684 -2.4662 -0.1701 H 0 0 0 0 0 0 -4.8601 -2.4730 -1.0203 H 0 0 0 0 0 0 -4.8245 -2.5986 0.7559 H 0 0 0 0 0 0 -6.2714 -2.0293 -0.0676 H 0 0 0 0 0 0 3.7733 -2.0080 0.9729 H 0 0 0 0 0 0 6.2555 -1.1296 0.7393 H 0 0 0 0 0 0 3.2801 1.7192 -1.2077 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 19 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 19 32 1 0 0 0 M END > ZINC00008075 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -16.9693 > 9.78572e-05 > 1 $$$$ ZINC03834044 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 3.7807 3.0361 -0.0851 C 0 0 0 0 0 0 3.9631 1.6293 -0.0445 O 0 0 0 0 0 0 2.8493 0.8174 -0.0220 C 0 0 0 0 0 0 1.5219 1.3095 -0.0372 C 0 0 0 0 0 0 0.4325 0.4174 -0.0124 C 0 0 0 0 0 0 -0.8881 0.9060 -0.0274 C 0 0 0 0 0 0 -1.9546 -0.0126 -0.0018 C 0 0 0 0 0 0 -1.6407 -1.3864 0.0379 C 0 0 0 0 0 0 -0.3800 -1.8589 0.0525 N 0 0 0 0 0 0 0.6442 -0.9825 0.0280 C 0 0 0 0 0 0 1.9660 -1.4601 0.0428 C 0 0 0 0 0 0 3.0726 -0.5778 0.0183 C 0 0 0 0 0 0 4.3856 -1.0020 0.0315 O 0 0 0 0 0 0 4.6473 -2.3962 0.0718 C 0 0 0 0 0 0 -3.3956 0.4789 -0.0171 C 0 0 0 0 0 0 -4.2216 0.0524 1.1993 C 0 0 0 0 0 0 -5.6805 0.2162 0.7580 C 0 0 0 0 0 0 -5.6793 0.1720 -0.7793 C 0 0 0 0 0 0 -4.2197 -0.0168 -1.2083 C 0 0 0 0 0 0 3.2471 3.3433 -0.9855 H 0 0 0 0 0 0 3.2457 3.3945 0.7953 H 0 0 0 0 0 0 4.7555 3.5234 -0.0983 H 0 0 0 0 0 0 1.3200 2.3676 -0.0678 H 0 0 0 0 0 0 -1.0800 1.9680 -0.0581 H 0 0 0 0 0 0 -2.4221 -2.1321 0.0587 H 0 0 0 0 0 0 2.0939 -2.5281 0.0736 H 0 0 0 0 0 0 4.2403 -2.8518 0.9754 H 0 0 0 0 0 0 5.7249 -2.5591 0.0773 H 0 0 0 0 0 0 4.2417 -2.9030 -0.8048 H 0 0 0 0 0 0 -3.3925 1.5702 -0.0485 H 0 0 0 0 0 0 -4.0459 -0.9982 1.4331 H 0 0 0 0 0 0 -3.9812 0.6283 2.0940 H 0 0 0 0 0 0 -6.0698 1.1768 1.0984 H 0 0 0 0 0 0 -6.3152 -0.5597 1.1881 H 0 0 0 0 0 0 -6.0680 1.1114 -1.1750 H 0 0 0 0 0 0 -6.3133 -0.6274 -1.1652 H 0 0 0 0 0 0 -3.9779 0.5067 -2.1342 H 0 0 0 0 0 0 -4.0437 -1.0792 -1.3810 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 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 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 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 M END > ZINC03834044 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 0.170525 > 9.17074e-05 > 1 $$$$ ZINC03834026 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 5.5051 -1.9005 0.0495 C 0 0 0 0 0 0 5.0203 -0.5673 -0.0202 O 0 0 0 0 0 0 3.6569 -0.3689 -0.0032 C 0 0 0 0 0 0 2.7031 -1.4081 0.0795 C 0 0 0 0 0 0 1.3237 -1.1344 0.0925 C 0 0 0 0 0 0 0.8961 0.2168 0.0205 C 0 0 0 0 0 0 -0.4898 0.4801 0.0324 C 0 0 0 0 0 0 -1.4013 -0.5913 0.1158 C 0 0 0 0 0 0 -0.8681 -1.8945 0.1862 C 0 0 0 0 0 0 0.4526 -2.1625 0.1732 N 0 0 0 0 0 0 -2.8463 -0.3443 0.1344 C 0 0 0 0 0 0 -3.7785 -1.2752 -0.4262 C 0 0 0 0 0 0 -5.0825 -0.8705 -0.3169 C 0 0 0 0 0 0 -5.2138 0.6714 0.4743 S 0 0 0 0 0 0 -3.4837 0.7574 0.6513 C 0 0 0 0 0 0 1.8291 1.2765 -0.0628 C 0 0 0 0 0 0 3.2096 0.9626 -0.0733 C 0 0 0 0 0 0 1.3404 2.5675 -0.1281 O 0 0 0 0 0 0 2.2680 3.6389 -0.2270 C 0 0 0 0 0 0 5.2003 -2.3869 0.9770 H 0 0 0 0 0 0 5.1625 -2.4935 -0.7996 H 0 0 0 0 0 0 6.5947 -1.8893 0.0256 H 0 0 0 0 0 0 2.9940 -2.4437 0.1357 H 0 0 0 0 0 0 -0.8507 1.4952 -0.0313 H 0 0 0 0 0 0 -1.5163 -2.7549 0.2655 H 0 0 0 0 0 0 -3.4733 -2.1992 -0.8957 H 0 0 0 0 0 0 -5.9736 -1.3793 -0.6557 H 0 0 0 0 0 0 -3.0477 1.6170 1.1393 H 0 0 0 0 0 0 3.9641 1.7322 -0.1350 H 0 0 0 0 0 0 2.9222 3.6817 0.6448 H 0 0 0 0 0 0 2.8730 3.5605 -1.1312 H 0 0 0 0 0 0 1.7239 4.5820 -0.2763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 16 2 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 M END > ZINC03834026 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -10.8201 > 0.000111394 > 1 $$$$ ZINC03834034 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 3.4633 3.2586 0.1304 C 0 0 0 0 0 0 3.8499 1.8940 0.0808 O 0 0 0 0 0 0 2.8670 0.9285 0.0353 C 0 0 0 0 0 0 1.4819 1.2214 0.0370 C 0 0 0 0 0 0 0.5351 0.1799 -0.0116 C 0 0 0 0 0 0 -0.8433 0.4692 -0.0098 C 0 0 0 0 0 0 -1.7742 -0.5896 -0.0602 C 0 0 0 0 0 0 -1.2525 -1.8991 -0.1045 C 0 0 0 0 0 0 0.0637 -2.1867 -0.1057 N 0 0 0 0 0 0 0.9493 -1.1724 -0.0615 C 0 0 0 0 0 0 2.3264 -1.4525 -0.0627 C 0 0 0 0 0 0 3.2922 -0.4186 -0.0151 C 0 0 0 0 0 0 4.6531 -0.6466 -0.0144 O 0 0 0 0 0 0 5.1162 -1.9870 -0.0671 C 0 0 0 0 0 0 -3.2180 -0.3552 -0.0535 C 0 0 0 0 0 0 -4.2271 -1.2075 0.3230 C 0 0 0 0 0 0 -5.5253 -0.6349 0.1842 C 0 0 0 0 0 0 -5.4921 0.6462 -0.2995 C 0 0 0 0 0 0 -3.8615 1.1787 -0.5959 S 0 0 0 0 0 0 2.8794 3.4755 1.0258 H 0 0 0 0 0 0 4.3562 3.8829 0.1610 H 0 0 0 0 0 0 2.8926 3.5440 -0.7543 H 0 0 0 0 0 0 1.1272 2.2384 0.0748 H 0 0 0 0 0 0 -1.1776 1.4942 0.0371 H 0 0 0 0 0 0 -1.9121 -2.7534 -0.1467 H 0 0 0 0 0 0 2.6097 -2.4899 -0.1013 H 0 0 0 0 0 0 6.2060 -1.9906 -0.0607 H 0 0 0 0 0 0 4.7795 -2.5590 0.7984 H 0 0 0 0 0 0 4.7903 -2.4853 -0.9810 H 0 0 0 0 0 0 -4.0884 -2.2120 0.6955 H 0 0 0 0 0 0 -6.4243 -1.1770 0.4410 H 0 0 0 0 0 0 -6.3205 1.3099 -0.5015 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 24 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 M END > ZINC03834034 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -17.111 > 0.000137663 > 1 $$$$ ZINC03834022 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 4.1822 3.0330 0.9211 C 0 0 0 0 0 0 4.4447 1.6953 0.5265 O 0 0 0 0 0 0 3.3797 0.8657 0.2476 C 0 0 0 0 0 0 2.0269 1.2755 0.3274 C 0 0 0 0 0 0 0.9912 0.3699 0.0264 C 0 0 0 0 0 0 -0.3552 0.7752 0.1046 C 0 0 0 0 0 0 -1.3740 -0.1497 -0.2010 C 0 0 0 0 0 0 -0.9758 -1.4510 -0.5700 C 0 0 0 0 0 0 0.3099 -1.8457 -0.6514 N 0 0 0 0 0 0 1.2826 -0.9607 -0.3588 C 0 0 0 0 0 0 2.6286 -1.3571 -0.4352 C 0 0 0 0 0 0 3.6825 -0.4605 -0.1367 C 0 0 0 0 0 0 5.0170 -0.8058 -0.1981 O 0 0 0 0 0 0 5.3579 -2.1309 -0.5751 C 0 0 0 0 0 0 -2.7855 0.2211 -0.1314 C 0 0 0 0 0 0 -3.8702 -0.5024 0.3037 C 0 0 0 0 0 0 -5.1026 0.2057 0.2023 C 0 0 0 0 0 0 -4.9460 1.4672 -0.3105 C 0 0 0 0 0 0 -3.2767 1.8086 -0.6768 S 0 0 0 0 0 0 -3.8713 -2.0803 0.9376 Cl 0 0 0 0 0 0 3.6561 3.5833 0.1399 H 0 0 0 0 0 0 3.6040 3.0702 1.8452 H 0 0 0 0 0 0 5.1272 3.5444 1.1038 H 0 0 0 0 0 0 1.7653 2.2799 0.6173 H 0 0 0 0 0 0 -0.6034 1.7828 0.4022 H 0 0 0 0 0 0 -1.7084 -2.2020 -0.8269 H 0 0 0 0 0 0 2.8175 -2.3745 -0.7309 H 0 0 0 0 0 0 6.4426 -2.2372 -0.5715 H 0 0 0 0 0 0 4.9526 -2.8613 0.1263 H 0 0 0 0 0 0 5.0074 -2.3611 -1.5821 H 0 0 0 0 0 0 -6.0424 -0.2311 0.5074 H 0 0 0 0 0 0 -5.7034 2.2154 -0.4950 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 20 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 M END > ZINC03834022 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -18.6781 > 9.32001e-05 > 1 $$$$ ZINC03832236 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -5.9307 1.9857 -0.5179 C 0 0 0 0 0 0 -6.0457 0.6368 -0.0829 O 0 0 0 0 0 0 -4.9079 -0.0932 0.0637 C 0 0 0 0 0 0 -4.7635 -1.3995 0.4485 C 0 0 0 0 0 0 -3.4056 -1.8333 0.4917 C 0 0 0 0 0 0 -2.5110 -0.8524 0.1422 C 0 0 0 0 0 0 -3.3410 0.6350 -0.2552 S 0 0 0 0 0 0 -1.0513 -0.9261 0.0621 C 0 0 0 0 0 0 -0.2369 0.2226 0.1525 C 0 0 0 0 0 0 1.1628 0.0870 0.0758 C 0 0 0 0 0 0 1.9944 1.2204 0.1626 C 0 0 0 0 0 0 3.4013 1.0820 0.0854 C 0 0 0 0 0 0 3.9650 -0.2038 -0.0793 C 0 0 0 0 0 0 3.1139 -1.3319 -0.1637 C 0 0 0 0 0 0 1.7165 -1.2052 -0.0881 C 0 0 0 0 0 0 0.9425 -2.3049 -0.1707 N 0 0 0 0 0 0 -0.3950 -2.1646 -0.0970 C 0 0 0 0 0 0 5.3409 -0.2805 -0.1486 O 0 0 0 0 0 0 5.9418 -1.5553 -0.3157 C 0 0 0 0 0 0 4.2766 2.1440 0.1620 O 0 0 0 0 0 0 3.7500 3.4514 0.3283 C 0 0 0 0 0 0 -5.3622 2.5910 0.1895 H 0 0 0 0 0 0 -5.4732 2.0537 -1.5060 H 0 0 0 0 0 0 -6.9269 2.4219 -0.5909 H 0 0 0 0 0 0 -5.5856 -2.0535 0.6988 H 0 0 0 0 0 0 -3.1450 -2.8406 0.7814 H 0 0 0 0 0 0 -0.6748 1.1997 0.2866 H 0 0 0 0 0 0 1.5360 2.1876 0.2879 H 0 0 0 0 0 0 3.5044 -2.3269 -0.2884 H 0 0 0 0 0 0 -0.9604 -3.0817 -0.1748 H 0 0 0 0 0 0 7.0248 -1.4395 -0.3521 H 0 0 0 0 0 0 5.7089 -2.2178 0.5189 H 0 0 0 0 0 0 5.6287 -2.0238 -1.2497 H 0 0 0 0 0 0 4.5720 4.1659 0.3700 H 0 0 0 0 0 0 3.1110 3.7336 -0.5094 H 0 0 0 0 0 0 3.1895 3.5402 1.2599 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 2 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 26 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 27 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 14 2 0 0 0 13 18 1 0 0 0 14 15 1 0 0 0 14 29 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 19 31 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03832236 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -10.7803 > 9.07529e-05 > 1 $$$$ ZINC03815797 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 5.0712 -1.7781 0.1511 C 0 0 0 0 0 0 4.5677 -0.4579 0.0103 O 0 0 0 0 0 0 3.2035 -0.2749 0.0230 C 0 0 0 0 0 0 2.2599 -1.3253 0.1672 C 0 0 0 0 0 0 0.8778 -1.0495 0.1687 C 0 0 0 0 0 0 0.4412 0.2802 0.0227 C 0 0 0 0 0 0 1.3690 1.3561 -0.1141 C 0 0 0 0 0 0 2.7455 1.0519 -0.1143 C 0 0 0 0 0 0 0.7225 2.5750 -0.2260 N 0 0 0 0 0 0 -0.5532 2.2050 -0.1570 C 0 0 0 0 0 0 -0.8098 0.8889 -0.0206 N 0 0 0 0 0 0 -2.0778 0.2845 0.0650 C 0 0 0 0 0 0 -3.1389 0.7700 0.8806 C 0 0 0 0 0 0 -4.2598 -0.0104 0.7565 C 0 0 0 0 0 0 -4.0159 -1.3332 -0.3627 S 0 0 0 0 0 0 -2.3762 -0.8294 -0.6715 C 0 0 0 0 0 0 4.7340 -2.4219 -0.6623 H 0 0 0 0 0 0 6.1603 -1.7523 0.1209 H 0 0 0 0 0 0 4.7783 -2.2162 1.1062 H 0 0 0 0 0 0 2.5742 -2.3522 0.2823 H 0 0 0 0 0 0 0.1603 -1.8455 0.2919 H 0 0 0 0 0 0 3.4563 1.8556 -0.2192 H 0 0 0 0 0 0 -1.3498 2.9331 -0.2205 H 0 0 0 0 0 0 -3.0485 1.6399 1.5154 H 0 0 0 0 0 0 -5.2138 0.1051 1.2515 H 0 0 0 0 0 0 -1.7582 -1.3730 -1.3720 H 0 0 0 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 21 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 22 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 12 16 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 15 16 1 0 0 0 16 26 1 0 0 0 M END > ZINC03815797 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 2.80036 > 0.000113401 > 1 $$$$ ZINC00017525 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -4.4356 0.8608 -0.0391 C 0 0 0 0 0 0 -4.0963 -0.2663 -0.8127 C 0 0 0 0 0 0 -2.7841 -0.7772 -0.7783 C 0 0 0 0 0 0 -1.8066 -0.1608 0.0339 C 0 0 0 0 0 0 -2.1482 0.9711 0.8034 C 0 0 0 0 0 0 -3.4612 1.4796 0.7681 C 0 0 0 0 0 0 -0.4878 -0.6574 0.0750 N 0 0 0 0 0 0 -0.2466 -1.9620 0.3071 C 0 0 0 0 0 0 1.0343 -2.3231 0.3412 N 0 0 0 0 0 0 1.6784 -1.1138 0.1131 C 0 0 0 0 0 0 0.7475 -0.0430 -0.0573 C 0 0 0 0 0 0 1.1688 1.2772 -0.3017 C 0 0 0 0 0 0 2.5487 1.5519 -0.3775 C 0 0 0 0 0 0 3.4852 0.5091 -0.2099 C 0 0 0 0 0 0 3.0541 -0.8107 0.0326 C 0 0 0 0 0 0 4.8200 0.7675 -0.2821 O 0 0 0 0 0 0 -5.4428 1.2520 -0.0664 H 0 0 0 0 0 0 -4.8426 -0.7376 -1.4360 H 0 0 0 0 0 0 -2.5330 -1.6350 -1.3854 H 0 0 0 0 0 0 -1.4069 1.4482 1.4284 H 0 0 0 0 0 0 -3.7209 2.3443 1.3616 H 0 0 0 0 0 0 -1.0391 -2.6804 0.4662 H 0 0 0 0 0 0 0.4404 2.0619 -0.4345 H 0 0 0 0 0 0 2.8757 2.5648 -0.5667 H 0 0 0 0 0 0 3.7740 -1.6035 0.1592 H 0 0 0 0 0 0 5.0342 1.6718 -0.4520 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 17 1 0 0 0 2 3 2 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 19 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 21 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 13 14 2 0 0 0 13 24 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC00017525 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 6.13601 > 0.000133167 > 1 $$$$ ZINC03815798 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 5.0105 1.8753 -0.3353 C 0 0 0 0 0 0 4.5495 0.1683 0.0670 S 0 0 0 0 0 0 2.7872 0.0452 0.0542 C 0 0 0 0 0 0 1.9701 1.1953 -0.0407 C 0 0 0 0 0 0 0.5663 1.0670 -0.0477 C 0 0 0 0 0 0 -0.0011 -0.2168 0.0432 C 0 0 0 0 0 0 0.8046 -1.3928 0.1391 C 0 0 0 0 0 0 2.2058 -1.2360 0.1443 C 0 0 0 0 0 0 0.0293 -2.5421 0.2157 N 0 0 0 0 0 0 -1.2046 -2.0442 0.1684 C 0 0 0 0 0 0 -1.2981 -0.7047 0.0636 N 0 0 0 0 0 0 -2.5549 -0.0673 0.0190 C 0 0 0 0 0 0 -2.8167 1.0156 0.8844 C 0 0 0 0 0 0 -4.0667 1.6638 0.8471 C 0 0 0 0 0 0 -5.0571 1.2342 -0.0575 C 0 0 0 0 0 0 -4.7969 0.1567 -0.9266 C 0 0 0 0 0 0 -3.5479 -0.4937 -0.8904 C 0 0 0 0 0 0 4.5859 2.1708 -1.2948 H 0 0 0 0 0 0 4.6605 2.5609 0.4364 H 0 0 0 0 0 0 6.0952 1.9611 -0.3997 H 0 0 0 0 0 0 2.4054 2.1806 -0.1070 H 0 0 0 0 0 0 -0.0682 1.9361 -0.1260 H 0 0 0 0 0 0 2.8317 -2.1109 0.2175 H 0 0 0 0 0 0 -2.0738 -2.6855 0.2205 H 0 0 0 0 0 0 -2.0632 1.3478 1.5841 H 0 0 0 0 0 0 -4.2658 2.4904 1.5138 H 0 0 0 0 0 0 -6.0158 1.7325 -0.0862 H 0 0 0 0 0 0 -5.5549 -0.1692 -1.6242 H 0 0 0 0 0 0 -3.3563 -1.3112 -1.5706 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03815798 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 6.57109 > 6.7319e-05 > 1 $$$$ ZINC00007489 3D Structure written by MMmdl. 29 31 0 0 1 0 999 V2000 5.1234 1.5898 -0.2364 C 0 0 0 0 0 0 4.5342 0.3068 -0.0845 O 0 0 0 0 0 0 3.1608 0.2176 -0.0648 C 0 0 0 0 0 0 2.2884 1.3316 -0.1847 C 0 0 0 0 0 0 0.8908 1.1517 -0.1544 C 0 0 0 0 0 0 0.3728 -0.1460 -0.0027 C 0 0 0 0 0 0 1.2236 -1.2859 0.1175 C 0 0 0 0 0 0 2.6172 -1.0759 0.0842 C 0 0 0 0 0 0 0.4944 -2.4599 0.2546 N 0 0 0 0 0 0 -0.7580 -2.0098 0.2176 C 0 0 0 0 0 0 -0.9045 -0.6797 0.0657 N 0 0 0 0 0 0 -2.1849 -0.0909 0.0268 C 0 0 0 0 0 0 -2.4672 1.0155 0.8551 C 0 0 0 0 0 0 -3.7410 1.6156 0.8232 C 0 0 0 0 0 0 -4.7353 1.1142 -0.0393 C 0 0 0 0 0 0 -4.4550 0.0130 -0.8716 C 0 0 0 0 0 0 -3.1820 -0.5893 -0.8407 C 0 0 0 0 0 0 4.8379 2.0496 -1.1834 H 0 0 0 0 0 0 4.8513 2.2529 0.5858 H 0 0 0 0 0 0 6.2087 1.4894 -0.2330 H 0 0 0 0 0 0 2.6697 2.3351 -0.3032 H 0 0 0 0 0 0 0.2230 1.9934 -0.2520 H 0 0 0 0 0 0 3.2742 -1.9258 0.1748 H 0 0 0 0 0 0 -1.6010 -2.6804 0.3135 H 0 0 0 0 0 0 -1.7104 1.4027 1.5224 H 0 0 0 0 0 0 -3.9554 2.4605 1.4616 H 0 0 0 0 0 0 -5.7123 1.5757 -0.0640 H 0 0 0 0 0 0 -5.2161 -0.3680 -1.5372 H 0 0 0 0 0 0 -2.9754 -1.4258 -1.4928 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 23 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC00007489 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 11.0001 > 0.000127172 > 1 $$$$ ZINC03815792 3D Structure written by MMmdl. 32 34 0 0 1 0 999 V2000 6.3142 1.0055 -0.1583 C 0 0 0 0 0 0 4.8062 1.2614 -0.1731 C 0 0 0 0 0 0 4.1406 0.0134 -0.0456 O 0 0 0 0 0 0 2.7638 0.0006 -0.0355 C 0 0 0 0 0 0 1.9545 1.1627 -0.1430 C 0 0 0 0 0 0 0.5490 1.0595 -0.1239 C 0 0 0 0 0 0 -0.0404 -0.2100 0.0042 C 0 0 0 0 0 0 0.7455 -1.3967 0.1114 C 0 0 0 0 0 0 2.1488 -1.2631 0.0897 C 0 0 0 0 0 0 -0.0479 -2.5307 0.2256 N 0 0 0 0 0 0 -1.2735 -2.0119 0.1883 C 0 0 0 0 0 0 -1.3456 -0.6735 0.0566 N 0 0 0 0 0 0 -2.5915 -0.0146 0.0195 C 0 0 0 0 0 0 -2.8179 1.0929 0.8634 C 0 0 0 0 0 0 -4.0566 1.7627 0.8334 C 0 0 0 0 0 0 -5.0712 1.3300 -0.0426 C 0 0 0 0 0 0 -4.8463 0.2279 -0.8904 C 0 0 0 0 0 0 -3.6086 -0.4440 -0.8614 C 0 0 0 0 0 0 6.8704 1.9379 -0.2540 H 0 0 0 0 0 0 6.6182 0.5261 0.7724 H 0 0 0 0 0 0 6.6060 0.3533 -0.9816 H 0 0 0 0 0 0 4.5259 1.7485 -1.1083 H 0 0 0 0 0 0 4.5381 1.9220 0.6528 H 0 0 0 0 0 0 2.3910 2.1455 -0.2434 H 0 0 0 0 0 0 -0.0708 1.9381 -0.2121 H 0 0 0 0 0 0 2.7577 -2.1490 0.1707 H 0 0 0 0 0 0 -2.1526 -2.6365 0.2686 H 0 0 0 0 0 0 -2.0455 1.4276 1.5410 H 0 0 0 0 0 0 -4.2284 2.6082 1.4837 H 0 0 0 0 0 0 -6.0212 1.8450 -0.0657 H 0 0 0 0 0 0 -5.6228 -0.1004 -1.5662 H 0 0 0 0 0 0 -3.4440 -1.2805 -1.5254 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 6 25 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 26 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 M END > ZINC03815792 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 9.70226 > 7.38718e-05 > 1 $$$$ ZINC03815794 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.3775 -1.8790 0.2406 C 0 0 0 0 0 0 4.8832 -0.5563 0.0913 O 0 0 0 0 0 0 3.5199 -0.3676 0.0682 C 0 0 0 0 0 0 2.5687 -1.4159 0.1820 C 0 0 0 0 0 0 1.1879 -1.1352 0.1486 C 0 0 0 0 0 0 0.7658 0.1972 0.0001 C 0 0 0 0 0 0 1.6973 1.2729 -0.1138 C 0 0 0 0 0 0 3.0719 0.9623 -0.0776 C 0 0 0 0 0 0 1.0554 2.4969 -0.2486 N 0 0 0 0 0 0 -0.2264 2.1389 -0.2165 C 0 0 0 0 0 0 -0.4693 0.8222 -0.0698 N 0 0 0 0 0 0 -1.7888 0.3274 -0.0363 C 0 0 0 0 0 0 -2.1484 -0.7506 -0.8712 C 0 0 0 0 0 0 -3.4615 -1.2577 -0.8449 C 0 0 0 0 0 0 -4.4185 -0.6913 0.0196 C 0 0 0 0 0 0 -4.0610 0.3821 0.8588 C 0 0 0 0 0 0 -2.7484 0.8910 0.8325 C 0 0 0 0 0 0 -5.6665 -1.1737 0.0448 N 0 0 0 0 0 0 5.0605 -2.5182 -0.5845 H 0 0 0 0 0 0 6.4671 -1.8575 0.2406 H 0 0 0 0 0 0 5.0565 -2.3198 1.1853 H 0 0 0 0 0 0 2.8760 -2.4448 0.2981 H 0 0 0 0 0 0 0.4609 -1.9268 0.2417 H 0 0 0 0 0 0 3.7890 1.7626 -0.1635 H 0 0 0 0 0 0 -1.0182 2.8693 -0.3123 H 0 0 0 0 0 0 -1.4215 -1.1880 -1.5399 H 0 0 0 0 0 0 -3.7229 -2.0811 -1.4931 H 0 0 0 0 0 0 -4.7846 0.8213 1.5296 H 0 0 0 0 0 0 -2.4844 1.7063 1.4899 H 0 0 0 0 0 0 -6.3739 -0.7901 0.6550 H 0 0 0 0 0 0 -5.9529 -1.9414 -0.5457 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 2 0 0 0 15 18 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC03815794 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 0.581741 > 6.0864e-05 > 1 $$$$ ZINC03815800 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 5.2886 0.5627 -0.0860 C 0 0 0 0 0 0 4.3436 -0.6286 0.0191 C 0 0 0 0 0 0 4.8204 -1.7583 0.1077 O 0 0 0 0 0 0 2.8768 -0.3546 0.0083 C 0 0 0 0 0 0 1.9732 -1.4415 0.1095 C 0 0 0 0 0 0 0.5797 -1.2259 0.1029 C 0 0 0 0 0 0 0.0967 0.0889 -0.0077 C 0 0 0 0 0 0 0.9794 1.2064 -0.1087 C 0 0 0 0 0 0 2.3678 0.9651 -0.0997 C 0 0 0 0 0 0 0.2871 2.4039 -0.2057 N 0 0 0 0 0 0 -0.9785 1.9911 -0.1649 C 0 0 0 0 0 0 -1.1644 0.6625 -0.0460 N 0 0 0 0 0 0 -2.4618 0.1114 -0.0070 C 0 0 0 0 0 0 -2.7822 -0.9731 -0.8504 C 0 0 0 0 0 0 -4.0730 -1.5357 -0.8190 C 0 0 0 0 0 0 -5.0464 -1.0188 0.0579 C 0 0 0 0 0 0 -4.7283 0.0603 0.9054 C 0 0 0 0 0 0 -3.4382 0.6252 0.8751 C 0 0 0 0 0 0 5.1221 1.0967 -1.0208 H 0 0 0 0 0 0 5.1327 1.2443 0.7494 H 0 0 0 0 0 0 6.3235 0.2221 -0.0638 H 0 0 0 0 0 0 2.3580 -2.4508 0.1953 H 0 0 0 0 0 0 -0.1081 -2.0535 0.1873 H 0 0 0 0 0 0 3.0178 1.8213 -0.1781 H 0 0 0 0 0 0 -1.8018 2.6891 -0.2331 H 0 0 0 0 0 0 -2.0416 -1.3728 -1.5283 H 0 0 0 0 0 0 -4.3161 -2.3643 -1.4684 H 0 0 0 0 0 0 -6.0364 -1.4520 0.0824 H 0 0 0 0 0 0 -5.4734 0.4527 1.5823 H 0 0 0 0 0 0 -3.2030 1.4442 1.5394 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 22 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 7 12 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 24 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 26 1 0 0 0 15 16 1 0 0 0 15 27 1 0 0 0 16 17 2 0 0 0 16 28 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03815800 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 14.7588 > 0.000108322 > 1 $$$$ ZINC03815793 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 6.8722 1.6547 -0.1828 C 0 0 0 0 0 0 5.9536 0.4307 -0.0856 C 0 0 0 0 0 0 4.4668 0.8020 -0.1038 C 0 0 0 0 0 0 3.7078 -0.3943 -0.0097 O 0 0 0 0 0 0 2.3340 -0.3028 -0.0083 C 0 0 0 0 0 0 1.6160 0.9195 -0.0936 C 0 0 0 0 0 0 0.2066 0.9228 -0.0854 C 0 0 0 0 0 0 -0.4783 -0.3008 0.0094 C 0 0 0 0 0 0 0.2147 -1.5459 0.0937 C 0 0 0 0 0 0 1.6241 -1.5188 0.0836 C 0 0 0 0 0 0 -0.6632 -2.6187 0.1766 N 0 0 0 0 0 0 -1.8456 -2.0077 0.1439 C 0 0 0 0 0 0 -1.8151 -0.6650 0.0430 N 0 0 0 0 0 0 -3.0072 0.0872 0.0138 C 0 0 0 0 0 0 -3.1557 1.1892 0.8818 C 0 0 0 0 0 0 -4.3399 1.9516 0.8599 C 0 0 0 0 0 0 -5.3774 1.6172 -0.0320 C 0 0 0 0 0 0 -5.2301 0.5207 -0.9038 C 0 0 0 0 0 0 -4.0471 -0.2437 -0.8830 C 0 0 0 0 0 0 7.9205 1.3555 -0.1673 H 0 0 0 0 0 0 6.6978 2.2060 -1.1073 H 0 0 0 0 0 0 6.7091 2.3373 0.6517 H 0 0 0 0 0 0 6.1761 -0.1195 0.8293 H 0 0 0 0 0 0 6.1649 -0.2493 -0.9116 H 0 0 0 0 0 0 4.2280 1.3288 -1.0292 H 0 0 0 0 0 0 4.2394 1.4605 0.7361 H 0 0 0 0 0 0 2.1263 1.8684 -0.1684 H 0 0 0 0 0 0 -0.3442 1.8477 -0.1569 H 0 0 0 0 0 0 2.1634 -2.4499 0.1477 H 0 0 0 0 0 0 -2.7702 -2.5654 0.2043 H 0 0 0 0 0 0 -2.3654 1.4489 1.5716 H 0 0 0 0 0 0 -4.4521 2.7928 1.5286 H 0 0 0 0 0 0 -6.2855 2.2032 -0.0489 H 0 0 0 0 0 0 -6.0239 0.2677 -1.5917 H 0 0 0 0 0 0 -3.9412 -1.0749 -1.5652 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 2 23 1 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 31 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 35 1 0 0 0 M END > ZINC03815793 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 11.444 > 5.19995e-05 > 1 $$$$ ZINC03815796 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 6.8839 1.0788 -0.7730 C 0 0 0 0 0 0 5.9997 0.6845 0.1567 C 0 0 0 0 0 0 4.5146 0.9694 0.1091 C 0 0 0 0 0 0 3.7860 -0.2490 0.1084 O 0 0 0 0 0 0 2.4104 -0.1932 0.0795 C 0 0 0 0 0 0 1.6606 1.0130 0.0584 C 0 0 0 0 0 0 0.2520 0.9786 0.0296 C 0 0 0 0 0 0 -0.4008 -0.2661 0.0232 C 0 0 0 0 0 0 0.3243 -1.4955 0.0412 C 0 0 0 0 0 0 1.7323 -1.4307 0.0703 C 0 0 0 0 0 0 -0.5251 -2.5939 0.0281 N 0 0 0 0 0 0 -1.7230 -2.0133 0.0055 C 0 0 0 0 0 0 -1.7274 -0.6665 -0.0034 N 0 0 0 0 0 0 -2.9389 0.0545 -0.0133 C 0 0 0 0 0 0 -3.1398 1.0899 0.9236 C 0 0 0 0 0 0 -4.3438 1.8207 0.9218 C 0 0 0 0 0 0 -5.3489 1.5217 -0.0185 C 0 0 0 0 0 0 -5.1492 0.4922 -0.9589 C 0 0 0 0 0 0 -3.9462 -0.2407 -0.9584 C 0 0 0 0 0 0 7.9331 0.8397 -0.6783 H 0 0 0 0 0 0 6.5742 1.6423 -1.6413 H 0 0 0 0 0 0 6.3424 0.1193 1.0114 H 0 0 0 0 0 0 4.2822 1.5509 -0.7847 H 0 0 0 0 0 0 4.2540 1.5664 0.9843 H 0 0 0 0 0 0 2.1444 1.9786 0.0615 H 0 0 0 0 0 0 -0.3229 1.8913 0.0064 H 0 0 0 0 0 0 2.2955 -2.3499 0.0847 H 0 0 0 0 0 0 -2.6328 -2.5978 0.0034 H 0 0 0 0 0 0 -2.3747 1.3218 1.6506 H 0 0 0 0 0 0 -4.4964 2.6106 1.6431 H 0 0 0 0 0 0 -6.2722 2.0835 -0.0199 H 0 0 0 0 0 0 -5.9180 0.2666 -1.6837 H 0 0 0 0 0 0 -3.8000 -1.0199 -1.6926 H 0 0 0 0 0 0 1 2 2 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 24 1 0 0 0 4 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 27 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03815796 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 13.0245 > 0.000108226 > 1 $$$$ ZINC03815799 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 5.8830 -1.4538 0.1826 C 0 0 0 0 0 0 4.4812 -1.2527 0.1564 O 0 0 0 0 0 0 4.0011 -0.0032 0.0334 C 0 0 0 0 0 0 4.7162 0.9956 -0.0604 O 0 0 0 0 0 0 2.5096 0.0515 0.0215 C 0 0 0 0 0 0 1.7126 -1.1179 0.1325 C 0 0 0 0 0 0 0.3048 -1.0314 0.1183 C 0 0 0 0 0 0 -0.2983 0.2319 -0.0089 C 0 0 0 0 0 0 0.4752 1.4272 -0.1198 C 0 0 0 0 0 0 1.8786 1.3131 -0.1030 C 0 0 0 0 0 0 -0.3288 2.5520 -0.2322 N 0 0 0 0 0 0 -1.5490 2.0213 -0.1905 C 0 0 0 0 0 0 -1.6082 0.6824 -0.0573 N 0 0 0 0 0 0 -2.8475 0.0114 -0.0158 C 0 0 0 0 0 0 -3.0637 -1.1024 -0.8540 C 0 0 0 0 0 0 -4.2956 -1.7843 -0.8198 C 0 0 0 0 0 0 -5.3137 -1.3576 0.0549 C 0 0 0 0 0 0 -5.0992 -0.2492 0.8972 C 0 0 0 0 0 0 -3.8682 0.4348 0.8640 C 0 0 0 0 0 0 6.3438 -1.0972 -0.7396 H 0 0 0 0 0 0 6.3352 -0.9267 1.0238 H 0 0 0 0 0 0 6.1046 -2.5157 0.2864 H 0 0 0 0 0 0 2.1778 -2.0898 0.2317 H 0 0 0 0 0 0 -0.3056 -1.9168 0.2095 H 0 0 0 0 0 0 2.4720 2.2116 -0.1873 H 0 0 0 0 0 0 -2.4343 2.6374 -0.2686 H 0 0 0 0 0 0 -2.2883 -1.4327 -1.5304 H 0 0 0 0 0 0 -4.4593 -2.6348 -1.4657 H 0 0 0 0 0 0 -6.2585 -1.8819 0.0814 H 0 0 0 0 0 0 -5.8782 0.0746 1.5722 H 0 0 0 0 0 0 -3.7113 1.2760 1.5238 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 10 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 23 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 13 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 11 1 0 0 0 10 25 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 27 1 0 0 0 16 17 1 0 0 0 16 28 1 0 0 0 17 18 2 0 0 0 17 29 1 0 0 0 18 19 1 0 0 0 18 30 1 0 0 0 19 31 1 0 0 0 M END > ZINC03815799 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 8.78714 > 0.000158914 > 1 $$$$ ZINC03832262 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -5.4836 1.3224 -0.1041 C 0 0 0 0 0 0 -5.2040 0.3031 -1.0349 C 0 0 0 0 0 0 -3.9606 -0.3580 -1.0056 C 0 0 0 0 0 0 -2.9926 -0.0002 -0.0411 C 0 0 0 0 0 0 -3.2739 1.0246 0.8869 C 0 0 0 0 0 0 -4.5186 1.6832 0.8560 C 0 0 0 0 0 0 -1.7412 -0.6490 -0.0033 N 0 0 0 0 0 0 -1.6609 -1.9938 0.0275 C 0 0 0 0 0 0 -0.4293 -2.5015 0.0744 N 0 0 0 0 0 0 0.3501 -1.3565 0.0866 C 0 0 0 0 0 0 -0.4415 -0.1717 0.0383 C 0 0 0 0 0 0 0.1440 1.1064 0.0367 C 0 0 0 0 0 0 1.5479 1.2216 0.0864 C 0 0 0 0 0 0 2.3627 0.0584 0.1352 C 0 0 0 0 0 0 1.7530 -1.2148 0.1356 C 0 0 0 0 0 0 3.7388 0.0768 0.1815 O 0 0 0 0 0 0 4.4014 1.3316 0.1292 C 0 0 0 0 0 0 5.8989 0.9997 0.1527 C 0 0 0 0 0 0 6.2214 -0.0323 -0.8568 N 0 3 0 0 0 0 -6.4394 1.8274 -0.1267 H 0 0 0 0 0 0 -5.9446 0.0293 -1.7728 H 0 0 0 0 0 0 -3.7567 -1.1315 -1.7320 H 0 0 0 0 0 0 -2.5428 1.3033 1.6318 H 0 0 0 0 0 0 -4.7358 2.4636 1.5712 H 0 0 0 0 0 0 -2.5364 -2.6297 0.0214 H 0 0 0 0 0 0 -0.4878 1.9820 -0.0044 H 0 0 0 0 0 0 1.9585 2.2209 0.0897 H 0 0 0 0 0 0 2.3414 -2.1170 0.1823 H 0 0 0 0 0 0 4.1414 1.8658 -0.7866 H 0 0 0 0 0 0 4.1340 1.9572 0.9830 H 0 0 0 0 0 0 6.4953 1.8976 -0.0170 H 0 0 0 0 0 0 6.1690 0.6184 1.1392 H 0 0 0 0 0 0 7.1791 -0.3405 -0.7628 H 0 0 0 0 0 0 5.5976 -0.8161 -0.7011 H 0 0 0 0 0 0 6.0649 0.3183 -1.7912 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 2 3 2 0 0 0 2 21 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 24 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 25 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 26 1 0 0 0 13 14 2 0 0 0 13 27 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 17 30 1 0 0 0 18 19 1 0 0 0 18 31 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 M CHG 1 19 1 M END > ZINC03832262 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 25.7432 > 0.000106366 > 1 $$$$ ZINC03832252 3D Structure written by MMmdl. 33 35 0 0 1 0 999 V2000 -5.1123 0.9217 0.0120 C 0 0 0 0 0 0 -4.2200 -0.1816 -0.0474 O 0 0 0 0 0 0 -2.8639 0.0686 -0.0269 C 0 0 0 0 0 0 -2.3116 1.3747 0.0487 C 0 0 0 0 0 0 -0.9160 1.5724 0.0660 C 0 0 0 0 0 0 -0.0723 0.4245 0.0045 C 0 0 0 0 0 0 -0.5985 -0.8739 -0.0741 C 0 0 0 0 0 0 -1.9996 -1.0540 -0.0867 C 0 0 0 0 0 0 -2.5967 -2.4528 -0.1688 C 0 0 0 0 0 0 -1.6365 -3.4942 -0.1508 O 0 0 0 0 0 0 1.2083 0.9548 0.0399 N 0 0 0 0 0 0 1.0679 2.2916 0.1221 C 0 0 0 0 0 0 -0.1827 2.7492 0.1379 N 0 0 0 0 0 0 2.4860 0.3563 0.0293 C 0 0 0 0 0 0 2.7441 -0.7463 0.8708 C 0 0 0 0 0 0 4.0136 -1.3563 0.8687 C 0 0 0 0 0 0 5.0289 -0.8689 0.0231 C 0 0 0 0 0 0 4.7735 0.2278 -0.8230 C 0 0 0 0 0 0 3.5046 0.8396 -0.8223 C 0 0 0 0 0 0 -4.9792 1.5879 -0.8414 H 0 0 0 0 0 0 -4.9862 1.4866 0.9365 H 0 0 0 0 0 0 -6.1387 0.5560 -0.0130 H 0 0 0 0 0 0 -2.9254 2.2575 0.0962 H 0 0 0 0 0 0 0.0656 -1.7225 -0.1282 H 0 0 0 0 0 0 -3.2832 -2.5927 0.6675 H 0 0 0 0 0 0 -3.1867 -2.5286 -1.0833 H 0 0 0 0 0 0 -2.0954 -4.3178 -0.2091 H 0 0 0 0 0 0 1.9138 2.9626 0.1816 H 0 0 0 0 0 0 1.9709 -1.1258 1.5236 H 0 0 0 0 0 0 4.2068 -2.1996 1.5159 H 0 0 0 0 0 0 6.0021 -1.3390 0.0207 H 0 0 0 0 0 0 5.5502 0.5970 -1.4770 H 0 0 0 0 0 0 3.3183 1.6708 -1.4868 H 0 0 0 0 0 0 1 2 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 23 1 0 0 0 5 13 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 11 1 0 0 0 7 8 1 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 9 26 1 0 0 0 10 27 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 12 13 2 0 0 0 12 28 1 0 0 0 14 19 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 33 1 0 0 0 M END > ZINC03832252 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 6.27315 > 7.76664e-05 > 1 $$$$ ZINC03832258 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -6.1262 2.0523 -0.0247 C 0 0 0 0 0 0 -6.0864 0.9636 -0.9174 C 0 0 0 0 0 0 -4.9885 0.0811 -0.9060 C 0 0 0 0 0 0 -3.9264 0.2857 0.0023 C 0 0 0 0 0 0 -3.9668 1.3803 0.8914 C 0 0 0 0 0 0 -5.0660 2.2608 0.8788 C 0 0 0 0 0 0 -2.8183 -0.5858 0.0225 N 0 0 0 0 0 0 -2.9877 -1.9198 0.0975 C 0 0 0 0 0 0 -1.8747 -2.6500 0.1266 N 0 0 0 0 0 0 -0.8905 -1.6719 0.0717 C 0 0 0 0 0 0 -1.4508 -0.3606 0.0070 C 0 0 0 0 0 0 -0.6426 0.7874 -0.0571 C 0 0 0 0 0 0 0.7589 0.6389 -0.0541 C 0 0 0 0 0 0 1.3465 -0.6523 0.0119 C 0 0 0 0 0 0 0.5143 -1.7901 0.0734 C 0 0 0 0 0 0 2.7035 -0.8848 0.0197 O 0 0 0 0 0 0 3.5819 0.2292 -0.0419 C 0 0 0 0 0 0 5.0213 -0.2952 -0.0186 C 0 0 0 0 0 0 6.0621 0.8315 -0.0805 C 0 0 0 0 0 0 7.5009 0.3038 -0.0574 C 0 0 0 0 0 0 8.3895 1.3982 -0.1165 O 0 0 0 0 0 0 -6.9690 2.7290 -0.0346 H 0 0 0 0 0 0 -6.8972 0.8070 -1.6143 H 0 0 0 0 0 0 -4.9638 -0.7433 -1.6041 H 0 0 0 0 0 0 -3.1589 1.5439 1.5901 H 0 0 0 0 0 0 -5.0958 3.0961 1.5634 H 0 0 0 0 0 0 -3.9652 -2.3802 0.1409 H 0 0 0 0 0 0 -1.0943 1.7655 -0.1142 H 0 0 0 0 0 0 1.3646 1.5318 -0.1054 H 0 0 0 0 0 0 0.9537 -2.7732 0.1230 H 0 0 0 0 0 0 3.4089 0.7967 -0.9577 H 0 0 0 0 0 0 3.4143 0.8902 0.8101 H 0 0 0 0 0 0 5.1716 -0.8845 0.8868 H 0 0 0 0 0 0 5.1665 -0.9759 -0.8582 H 0 0 0 0 0 0 5.9068 1.4207 -0.9855 H 0 0 0 0 0 0 5.9121 1.5117 0.7592 H 0 0 0 0 0 0 7.6881 -0.2675 0.8532 H 0 0 0 0 0 0 7.6830 -0.3584 -0.9053 H 0 0 0 0 0 0 9.2787 1.0753 -0.1031 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 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 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 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 M END > ZINC03832258 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 10.0493 > 7.21459e-05 > 1 $$$$ ZINC04628819 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.1524 -1.7848 0.1374 C 0 0 0 0 0 0 -5.0895 -2.1642 -0.7052 C 0 0 0 0 0 0 -3.9363 -1.3601 -0.7913 C 0 0 0 0 0 0 -3.8445 -0.1713 -0.0374 C 0 0 0 0 0 0 -4.9097 0.2051 0.8103 C 0 0 0 0 0 0 -6.0616 -0.6012 0.8956 C 0 0 0 0 0 0 -2.6832 0.6227 -0.1297 N 0 0 0 0 0 0 -2.7659 1.9451 -0.3711 C 0 0 0 0 0 0 -1.6087 2.5977 -0.4553 N 0 0 0 0 0 0 -0.6897 1.5771 -0.2491 C 0 0 0 0 0 0 -1.3334 0.3196 -0.0441 C 0 0 0 0 0 0 -0.6016 -0.8584 0.1843 C 0 0 0 0 0 0 0.8062 -0.7958 0.2091 C 0 0 0 0 0 0 1.4758 0.4400 0.0058 C 0 0 0 0 0 0 0.7193 1.6094 -0.2200 C 0 0 0 0 0 0 2.8440 0.5895 0.0135 O 0 0 0 0 0 0 3.6539 -0.5653 0.1932 C 0 0 0 0 0 0 5.1362 -0.1546 0.1401 C 0 0 2 0 0 0 6.0658 -1.3011 -0.2877 C 0 0 0 0 0 0 7.4139 -0.8883 -0.1032 O 0 0 0 0 0 0 5.6038 0.1933 1.4232 O 0 0 0 0 0 0 -7.0367 -2.4027 0.2039 H 0 0 0 0 0 0 -5.1586 -3.0723 -1.2866 H 0 0 0 0 0 0 -3.1262 -1.6550 -1.4428 H 0 0 0 0 0 0 -4.8466 1.1043 1.4062 H 0 0 0 0 0 0 -6.8747 -0.3131 1.5462 H 0 0 0 0 0 0 -3.7111 2.4546 -0.4999 H 0 0 0 0 0 0 -1.1166 -1.7921 0.3482 H 0 0 0 0 0 0 1.3516 -1.7091 0.3942 H 0 0 0 0 0 0 1.2222 2.5512 -0.3695 H 0 0 0 0 0 0 3.4287 -1.0744 1.1319 H 0 0 0 0 0 0 3.4434 -1.2583 -0.6230 H 0 0 0 0 0 0 5.2710 0.6895 -0.5386 H 0 0 0 0 0 0 5.8770 -2.1959 0.3086 H 0 0 0 0 0 0 5.8943 -1.5631 -1.3330 H 0 0 0 0 0 0 7.9888 -1.5836 -0.3903 H 0 0 0 0 0 0 6.5507 0.1346 1.3323 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 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 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 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC04628819 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 18_S_21_17_19_33 > 16.8904 > 4.27999e-05 > 1 $$$$ ZINC03832267 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -4.4860 2.3070 0.0188 C 0 0 0 0 0 0 -3.8566 1.0342 0.0133 O 0 0 0 0 0 0 -2.4785 0.9594 0.0047 C 0 0 0 0 0 0 -1.6676 2.1258 0.0851 C 0 0 0 0 0 0 -0.2631 2.0446 0.0922 C 0 0 0 0 0 0 0.3298 0.7531 0.0186 C 0 0 0 0 0 0 -0.4444 -0.4128 -0.0646 C 0 0 0 0 0 0 -1.8612 -0.3273 -0.0732 C 0 0 0 0 0 0 -2.6664 -1.5970 -0.1711 C 0 0 0 0 0 0 -3.8767 -1.6568 -0.3899 O 0 0 0 0 0 0 -1.9114 -2.7026 0.0036 O 0 0 0 0 0 0 -2.5254 -3.9779 -0.0590 C 0 0 0 0 0 0 1.6909 1.0132 0.0474 N 0 0 0 0 0 0 1.8252 2.3502 0.1368 C 0 0 0 0 0 0 0.6923 3.0490 0.1654 N 0 0 0 0 0 0 2.8207 0.1699 0.0238 C 0 0 0 0 0 0 2.8781 -0.9403 0.8925 C 0 0 0 0 0 0 3.9984 -1.7937 0.8759 C 0 0 0 0 0 0 5.0631 -1.5425 -0.0113 C 0 0 0 0 0 0 5.0066 -0.4382 -0.8838 C 0 0 0 0 0 0 3.8875 0.4171 -0.8684 C 0 0 0 0 0 0 -4.2543 2.8622 0.9285 H 0 0 0 0 0 0 -4.2005 2.8978 -0.8526 H 0 0 0 0 0 0 -5.5668 2.1708 -0.0164 H 0 0 0 0 0 0 -2.0874 3.1149 0.1483 H 0 0 0 0 0 0 0.0614 -1.3630 -0.1328 H 0 0 0 0 0 0 -3.2956 -4.0757 0.7073 H 0 0 0 0 0 0 -2.9837 -4.1404 -1.0354 H 0 0 0 0 0 0 -1.7816 -4.7576 0.1031 H 0 0 0 0 0 0 2.7899 2.8359 0.1919 H 0 0 0 0 0 0 2.0668 -1.1375 1.5786 H 0 0 0 0 0 0 4.0408 -2.6411 1.5448 H 0 0 0 0 0 0 5.9221 -2.1984 -0.0243 H 0 0 0 0 0 0 5.8209 -0.2492 -1.5684 H 0 0 0 0 0 0 3.8507 1.2534 -1.5517 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 15 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 27 1 0 0 0 12 28 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 2 0 0 0 14 30 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 31 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03832267 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 20.234 > 9.83391e-05 > 1 $$$$ ZINC03832249 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.1534 -1.7872 -0.0539 C 0 0 0 0 0 0 -5.1270 -1.9767 -0.9997 C 0 0 0 0 0 0 -3.9735 -1.1694 -0.9598 C 0 0 0 0 0 0 -3.8448 -0.1671 0.0245 C 0 0 0 0 0 0 -4.8733 0.0183 0.9747 C 0 0 0 0 0 0 -6.0256 -0.7909 0.9334 C 0 0 0 0 0 0 -2.6833 0.6314 0.0558 N 0 0 0 0 0 0 -2.7676 1.9747 0.1038 C 0 0 0 0 0 0 -1.6106 2.6331 0.1139 N 0 0 0 0 0 0 -0.6905 1.5946 0.0551 C 0 0 0 0 0 0 -1.3332 0.3205 0.0175 C 0 0 0 0 0 0 -0.6002 -0.8773 -0.0407 C 0 0 0 0 0 0 0.8077 -0.8176 -0.0664 C 0 0 0 0 0 0 1.4763 0.4348 -0.0321 C 0 0 0 0 0 0 0.7186 1.6236 0.0284 C 0 0 0 0 0 0 2.8445 0.5827 -0.0535 O 0 0 0 0 0 0 3.6552 -0.5854 -0.0564 C 0 0 0 0 0 0 5.1372 -0.1705 -0.0506 C 0 0 1 0 0 0 6.0620 -1.2407 0.5503 C 0 0 0 0 0 0 7.4120 -0.8592 0.3188 O 0 0 0 0 0 0 5.6170 -0.0152 -1.3666 O 0 0 0 0 0 0 -7.0380 -2.4075 -0.0848 H 0 0 0 0 0 0 -5.2246 -2.7407 -1.7574 H 0 0 0 0 0 0 -3.1921 -1.3171 -1.6915 H 0 0 0 0 0 0 -4.7816 0.7714 1.7441 H 0 0 0 0 0 0 -6.8107 -0.6491 1.6620 H 0 0 0 0 0 0 -3.7139 2.4976 0.1252 H 0 0 0 0 0 0 -1.1140 -1.8256 -0.0629 H 0 0 0 0 0 0 1.3542 -1.7476 -0.1166 H 0 0 0 0 0 0 1.2208 2.5774 0.0505 H 0 0 0 0 0 0 3.4370 -1.1527 0.8498 H 0 0 0 0 0 0 3.4381 -1.2257 -0.9132 H 0 0 0 0 0 0 5.2664 0.7645 0.4975 H 0 0 0 0 0 0 5.8809 -1.3452 1.6213 H 0 0 0 0 0 0 5.8777 -2.2140 0.0913 H 0 0 0 0 0 0 7.9837 -1.5033 0.7122 H 0 0 0 0 0 0 6.5630 -0.0597 -1.2591 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 25 1 0 0 0 6 26 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 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 28 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 31 1 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 21 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 20 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03832249 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 18_R_21_17_19_33 > 16.8426 > 0.000136961 > 1 $$$$ ZINC03815790 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.5170 -0.3335 -1.1109 C 0 0 0 0 0 0 8.0223 1.5293 0.4059 C 0 0 0 0 0 0 5.6701 0.9617 -0.0660 C 0 0 0 0 0 0 4.6143 -0.1531 0.0319 C 0 0 0 0 0 0 3.1770 0.3802 0.0005 C 0 0 0 0 0 0 2.3237 -0.7456 0.1014 O 0 0 0 0 0 0 0.9617 -0.5458 0.0792 C 0 0 0 0 0 0 0.3422 0.7284 -0.0197 C 0 0 0 0 0 0 -1.0631 0.8391 -0.0369 C 0 0 0 0 0 0 -1.8427 -0.3279 0.0462 C 0 0 0 0 0 0 -1.2489 -1.6213 0.1449 C 0 0 0 0 0 0 0.1587 -1.7028 0.1606 C 0 0 0 0 0 0 -2.2044 -2.6242 0.2125 N 0 0 0 0 0 0 -3.3381 -1.9269 0.1563 C 0 0 0 0 0 0 -3.2032 -0.5903 0.0543 N 0 0 0 0 0 0 -4.3348 0.2490 -0.0008 C 0 0 0 0 0 0 -4.4252 1.3536 0.8721 C 0 0 0 0 0 0 -5.5488 2.2017 0.8242 C 0 0 0 0 0 0 -6.5829 1.9507 -0.0985 C 0 0 0 0 0 0 -6.4931 0.8517 -0.9747 C 0 0 0 0 0 0 -5.3711 0.0014 -0.9281 C 0 0 0 0 0 0 7.0622 0.4509 0.0654 N 0 3 0 0 0 0 8.5370 -0.6944 -0.9676 H 0 0 0 0 0 0 6.8935 -1.2123 -1.2779 H 0 0 0 0 0 0 7.5013 0.2694 -2.0207 H 0 0 0 0 0 0 7.7326 2.0389 1.3266 H 0 0 0 0 0 0 9.0249 1.1271 0.5621 H 0 0 0 0 0 0 8.0792 2.2752 -0.3892 H 0 0 0 0 0 0 5.5583 1.5120 -1.0026 H 0 0 0 0 0 0 5.4757 1.6788 0.7343 H 0 0 0 0 0 0 4.7513 -0.7201 0.9540 H 0 0 0 0 0 0 4.7230 -0.8637 -0.7878 H 0 0 0 0 0 0 2.9917 0.9164 -0.9319 H 0 0 0 0 0 0 3.0050 1.0626 0.8348 H 0 0 0 0 0 0 0.9183 1.6389 -0.0861 H 0 0 0 0 0 0 -1.5456 1.8013 -0.1190 H 0 0 0 0 0 0 0.6134 -2.6773 0.2357 H 0 0 0 0 0 0 -4.3036 -2.4129 0.1988 H 0 0 0 0 0 0 -3.6394 1.5493 1.5872 H 0 0 0 0 0 0 -5.6197 3.0439 1.4974 H 0 0 0 0 0 0 -7.4455 2.6013 -0.1345 H 0 0 0 0 0 0 -7.2854 0.6620 -1.6847 H 0 0 0 0 0 0 -5.3103 -0.8322 -1.6130 H 0 0 0 0 0 0 7.0642 -0.1820 0.8556 H 0 0 0 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 22 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 5 1 0 0 0 4 31 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 5 34 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 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 44 1 0 0 0 M CHG 1 22 1 M END > ZINC03815790 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 37.9789 > 0.000122772 > 1 $$$$ ZINC03815791 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 7.9068 1.7803 0.8675 C 0 0 0 0 0 0 8.9899 0.1689 -0.6338 C 0 0 0 0 0 0 6.6183 -0.1386 -0.0439 C 0 0 0 0 0 0 5.2182 0.5036 -0.0936 C 0 0 0 0 0 0 4.1027 -0.5457 0.0252 C 0 0 0 0 0 0 2.6937 0.0575 -0.0191 C 0 0 0 0 0 0 1.7783 -1.0181 0.0930 O 0 0 0 0 0 0 0.4297 -0.7431 0.0636 C 0 0 0 0 0 0 -0.1173 0.5626 -0.0504 C 0 0 0 0 0 0 -1.5140 0.7518 -0.0735 C 0 0 0 0 0 0 -2.3578 -0.3688 0.0189 C 0 0 0 0 0 0 -1.8378 -1.6927 0.1326 C 0 0 0 0 0 0 -0.4371 -1.8525 0.1540 C 0 0 0 0 0 0 -2.8490 -2.6395 0.2070 N 0 0 0 0 0 0 -3.9410 -1.8798 0.1402 C 0 0 0 0 0 0 -3.7310 -0.5541 0.0252 N 0 0 0 0 0 0 -4.8134 0.3470 -0.0414 C 0 0 0 0 0 0 -4.8427 1.4644 0.8193 C 0 0 0 0 0 0 -5.9166 2.3738 0.7600 C 0 0 0 0 0 0 -6.9619 2.1714 -0.1620 C 0 0 0 0 0 0 -6.9328 1.0597 -1.0263 C 0 0 0 0 0 0 -5.8605 0.1482 -0.9682 C 0 0 0 0 0 0 7.7183 0.8385 -0.2649 N 0 3 0 0 0 0 8.1541 1.2490 1.7885 H 0 0 0 0 0 0 8.7163 2.4822 0.6598 H 0 0 0 0 0 0 7.0125 2.3761 1.0516 H 0 0 0 0 0 0 8.8661 -0.4487 -1.5252 H 0 0 0 0 0 0 9.7693 0.9004 -0.8543 H 0 0 0 0 0 0 9.3489 -0.4725 0.1733 H 0 0 0 0 0 0 6.7659 -0.6594 0.9048 H 0 0 0 0 0 0 6.6643 -0.9052 -0.8204 H 0 0 0 0 0 0 5.0888 1.0512 -1.0286 H 0 0 0 0 0 0 5.0946 1.2268 0.7131 H 0 0 0 0 0 0 4.2140 -1.1026 0.9570 H 0 0 0 0 0 0 4.1924 -1.2776 -0.7793 H 0 0 0 0 0 0 2.5401 0.5900 -0.9593 H 0 0 0 0 0 0 2.5566 0.7598 0.8048 H 0 0 0 0 0 0 0.5115 1.4369 -0.1236 H 0 0 0 0 0 0 -1.9407 1.7389 -0.1668 H 0 0 0 0 0 0 -0.0349 -2.8490 0.2406 H 0 0 0 0 0 0 -4.9325 -2.3103 0.1846 H 0 0 0 0 0 0 -4.0478 1.6230 1.5336 H 0 0 0 0 0 0 -5.9406 3.2259 1.4240 H 0 0 0 0 0 0 -7.7863 2.8692 -0.2068 H 0 0 0 0 0 0 -7.7334 0.9072 -1.7359 H 0 0 0 0 0 0 -5.8455 -0.6949 -1.6440 H 0 0 0 0 0 0 7.4545 1.3934 -1.0690 H 0 0 0 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 23 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 34 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 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 38 1 0 0 0 10 11 1 0 0 0 10 39 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 40 1 0 0 0 14 15 2 0 0 0 15 16 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 43 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 46 1 0 0 0 23 47 1 0 0 0 M CHG 1 23 1 M END > ZINC03815791 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 40.3989 > 0.000110955 > 1 $$$$ ZINC03832246 3D Structure written by MMmdl. 26 28 0 0 1 0 999 V2000 -1.8009 1.6612 0.3956 C 0 0 0 0 0 0 -3.1881 1.4312 0.3324 C 0 0 0 0 0 0 -3.6727 0.1544 -0.0039 C 0 0 0 0 0 0 -2.7730 -0.8912 -0.2763 C 0 0 0 0 0 0 -1.3829 -0.6858 -0.2194 C 0 0 0 0 0 0 -0.9047 0.6070 0.1202 C 0 0 0 0 0 0 0.4865 0.8218 0.1798 C 0 0 0 0 0 0 1.3703 -0.2415 -0.0963 C 0 0 0 0 0 0 0.7869 -1.4847 -0.4231 C 0 0 0 0 0 0 -0.5426 -1.7054 -0.4837 N 0 0 0 0 0 0 2.8345 -0.0558 -0.0441 C 0 0 0 0 0 0 3.4392 1.1286 -0.5124 C 0 0 0 0 0 0 4.8370 1.2661 -0.4408 C 0 0 0 0 0 0 5.6445 0.3169 0.0648 N 0 0 0 0 0 0 5.0756 -0.8147 0.5172 C 0 0 0 0 0 0 3.6886 -1.0452 0.4829 C 0 0 0 0 0 0 -5.3717 -0.1280 -0.0816 Cl 0 0 0 0 0 0 -1.4340 2.6436 0.6549 H 0 0 0 0 0 0 -3.8864 2.2304 0.5411 H 0 0 0 0 0 0 -3.1490 -1.8686 -0.5333 H 0 0 0 0 0 0 0.8781 1.7924 0.4441 H 0 0 0 0 0 0 1.4110 -2.3364 -0.6518 H 0 0 0 0 0 0 2.8526 1.9270 -0.9411 H 0 0 0 0 0 0 5.3180 2.1636 -0.8008 H 0 0 0 0 0 0 5.7447 -1.5599 0.9216 H 0 0 0 0 0 0 3.2998 -1.9736 0.8742 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 2 3 2 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 17 1 0 0 0 4 5 2 0 0 0 4 20 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 21 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 23 1 0 0 0 13 14 1 0 0 0 13 24 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 M END > ZINC03832246 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -41.8799 > 0.000132175 > 1 $$$$ ZINC03832253 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -5.8436 1.0535 0.2737 C 0 0 0 0 0 0 -4.4871 1.4675 0.3496 O 0 0 0 0 0 0 -3.5068 0.5264 0.1350 C 0 0 0 0 0 0 -3.7559 -0.8359 -0.1601 C 0 0 0 0 0 0 -2.6825 -1.7248 -0.3639 C 0 0 0 0 0 0 -1.3485 -1.2889 -0.2812 C 0 0 0 0 0 0 -1.1042 0.0752 0.0134 C 0 0 0 0 0 0 -2.1739 0.9702 0.2194 C 0 0 0 0 0 0 0.2283 0.5235 0.0990 C 0 0 0 0 0 0 1.2853 -0.3865 -0.1089 C 0 0 0 0 0 0 0.9264 -1.7213 -0.3961 C 0 0 0 0 0 0 -0.3453 -2.1640 -0.4804 N 0 0 0 0 0 0 2.6959 0.0436 -0.0286 C 0 0 0 0 0 0 3.1089 1.2959 -0.5276 C 0 0 0 0 0 0 4.4614 1.6680 -0.4281 C 0 0 0 0 0 0 5.4006 0.8850 0.1320 N 0 0 0 0 0 0 5.0145 -0.3097 0.6141 C 0 0 0 0 0 0 3.6869 -0.7703 0.5559 C 0 0 0 0 0 0 -6.0708 0.2926 1.0215 H 0 0 0 0 0 0 -6.4916 1.9084 0.4670 H 0 0 0 0 0 0 -6.0893 0.6719 -0.7182 H 0 0 0 0 0 0 -4.7600 -1.2238 -0.2354 H 0 0 0 0 0 0 -2.8741 -2.7623 -0.5882 H 0 0 0 0 0 0 -1.9833 2.0087 0.4448 H 0 0 0 0 0 0 0.4421 1.5559 0.3310 H 0 0 0 0 0 0 1.6902 -2.4648 -0.5724 H 0 0 0 0 0 0 2.4102 1.9699 -0.9998 H 0 0 0 0 0 0 4.7966 2.6208 -0.8107 H 0 0 0 0 0 0 5.7859 -0.9182 1.0627 H 0 0 0 0 0 0 3.4464 -1.7366 0.9736 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 24 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03832253 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -41.6351 > 0.000131819 > 1 $$$$ ZINC03832261 3D Structure written by MMmdl. 30 32 0 0 1 0 999 V2000 -6.0634 -0.5953 -0.0812 C 0 0 0 0 0 0 -5.0778 0.3961 0.1677 O 0 0 0 0 0 0 -3.7521 0.0357 0.0713 C 0 0 0 0 0 0 -3.3006 -1.2641 -0.2608 C 0 0 0 0 0 0 -1.9219 -1.5378 -0.3353 C 0 0 0 0 0 0 -0.9867 -0.5151 -0.0782 C 0 0 0 0 0 0 0.3956 -0.7776 -0.1503 C 0 0 0 0 0 0 1.3177 0.2572 0.1082 C 0 0 0 0 0 0 0.7791 1.5215 0.4307 C 0 0 0 0 0 0 -0.5412 1.7873 0.5031 N 0 0 0 0 0 0 -1.4181 0.7937 0.2553 C 0 0 0 0 0 0 -2.8010 1.0418 0.3234 C 0 0 0 0 0 0 2.7742 0.0220 0.0425 C 0 0 0 0 0 0 3.3437 -1.1788 0.5133 C 0 0 0 0 0 0 4.7353 -1.3636 0.4286 C 0 0 0 0 0 0 5.5692 -0.4458 -0.0920 N 0 0 0 0 0 0 5.0337 0.7012 -0.5467 C 0 0 0 0 0 0 3.6557 0.9784 -0.5001 C 0 0 0 0 0 0 -7.0535 -0.1546 0.0343 H 0 0 0 0 0 0 -5.9855 -1.4211 0.6271 H 0 0 0 0 0 0 -5.9913 -0.9819 -1.0987 H 0 0 0 0 0 0 -3.9931 -2.0680 -0.4630 H 0 0 0 0 0 0 -1.5897 -2.5332 -0.5902 H 0 0 0 0 0 0 0.7507 -1.7630 -0.4108 H 0 0 0 0 0 0 1.4334 2.3537 0.6462 H 0 0 0 0 0 0 -3.1365 2.0347 0.5767 H 0 0 0 0 0 0 2.7348 -1.9537 0.9537 H 0 0 0 0 0 0 5.1895 -2.2743 0.7903 H 0 0 0 0 0 0 5.7231 1.4207 -0.9633 H 0 0 0 0 0 0 3.2939 1.9165 -0.8941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 23 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 25 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 12 26 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 29 1 0 0 0 18 30 1 0 0 0 M END > ZINC03832261 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -37.144 > 0.000103869 > 1 $$$$ ZINC03832245 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -3.6073 3.1983 0.3854 C 0 0 0 0 0 0 -3.9362 1.8269 0.2262 O 0 0 0 0 0 0 -2.9144 0.9086 0.1140 C 0 0 0 0 0 0 -1.5425 1.2572 0.1424 C 0 0 0 0 0 0 -0.5539 0.2615 0.0213 C 0 0 0 0 0 0 0.8122 0.6055 0.0493 C 0 0 0 0 0 0 1.7892 -0.4037 -0.0713 C 0 0 0 0 0 0 1.3203 -1.7270 -0.2159 C 0 0 0 0 0 0 0.0157 -2.0691 -0.2441 N 0 0 0 0 0 0 -0.9130 -1.0996 -0.1287 C 0 0 0 0 0 0 -2.2770 -1.4350 -0.1559 C 0 0 0 0 0 0 -3.2842 -0.4474 -0.0367 C 0 0 0 0 0 0 -4.6345 -0.7298 -0.0581 O 0 0 0 0 0 0 -5.0433 -2.0805 -0.2086 C 0 0 0 0 0 0 3.2308 -0.0838 -0.0466 C 0 0 0 0 0 0 3.7355 1.0693 -0.6817 C 0 0 0 0 0 0 5.1149 1.3385 -0.6309 C 0 0 0 0 0 0 5.9958 0.5473 0.0068 N 0 0 0 0 0 0 5.5222 -0.5530 0.6185 C 0 0 0 0 0 0 4.1613 -0.9076 0.6181 C 0 0 0 0 0 0 -3.0345 3.3679 1.2981 H 0 0 0 0 0 0 -3.0478 3.5764 -0.4712 H 0 0 0 0 0 0 -4.5257 3.7804 0.4609 H 0 0 0 0 0 0 -1.2314 2.2828 0.2562 H 0 0 0 0 0 0 1.1146 1.6346 0.1715 H 0 0 0 0 0 0 2.0188 -2.5447 -0.3200 H 0 0 0 0 0 0 -2.5183 -2.4775 -0.2715 H 0 0 0 0 0 0 -4.6972 -2.4983 -1.1548 H 0 0 0 0 0 0 -4.6842 -2.6993 0.6148 H 0 0 0 0 0 0 -6.1321 -2.1283 -0.2060 H 0 0 0 0 0 0 3.0869 1.7424 -1.2216 H 0 0 0 0 0 0 5.5203 2.2135 -1.1173 H 0 0 0 0 0 0 6.2487 -1.1699 1.1266 H 0 0 0 0 0 0 3.8500 -1.8003 1.1398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03832245 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -37.5165 > 0.000105479 > 1 $$$$ ZINC03832247 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 3.5836 -3.2107 -0.3276 C 0 0 0 0 0 0 3.9180 -1.8365 -0.2094 O 0 0 0 0 0 0 2.8997 -0.9134 -0.1041 C 0 0 0 0 0 0 1.5267 -1.2588 -0.1109 C 0 0 0 0 0 0 0.5417 -0.2583 0.0012 C 0 0 0 0 0 0 -0.8243 -0.5987 -0.0063 C 0 0 0 0 0 0 -1.7936 0.4200 0.1049 C 0 0 0 0 0 0 -1.3214 1.7437 0.2222 C 0 0 0 0 0 0 -0.0186 2.0789 0.2283 N 0 0 0 0 0 0 0.9052 1.1041 0.1212 C 0 0 0 0 0 0 2.2705 1.4365 0.1269 C 0 0 0 0 0 0 3.2741 0.4444 0.0159 C 0 0 0 0 0 0 4.6253 0.7239 0.0169 O 0 0 0 0 0 0 5.0383 2.0760 0.1407 C 0 0 0 0 0 0 -3.2363 0.1178 0.1034 C 0 0 0 0 0 0 -4.1588 0.9324 -0.5866 C 0 0 0 0 0 0 -5.5246 0.6084 -0.5575 C 0 0 0 0 0 0 -5.9292 -0.5258 0.1632 C 0 0 0 0 0 0 -5.0671 -1.3150 0.8283 N 0 0 0 0 0 0 -3.7606 -0.9942 0.7975 C 0 0 0 0 0 0 4.4996 -3.7973 -0.3981 H 0 0 0 0 0 0 3.0333 -3.5639 0.5453 H 0 0 0 0 0 0 2.9997 -3.4031 -1.2286 H 0 0 0 0 0 0 1.2114 -2.2854 -0.2014 H 0 0 0 0 0 0 -1.1232 -1.6316 -0.1059 H 0 0 0 0 0 0 -2.0120 2.5688 0.3213 H 0 0 0 0 0 0 2.5150 2.4804 0.2197 H 0 0 0 0 0 0 6.1272 2.1212 0.1265 H 0 0 0 0 0 0 4.6724 2.6817 -0.6893 H 0 0 0 0 0 0 4.7025 2.5104 1.0832 H 0 0 0 0 0 0 -3.8266 1.7969 -1.1427 H 0 0 0 0 0 0 -6.2504 1.2140 -1.0793 H 0 0 0 0 0 0 -6.9712 -0.8067 0.2062 H 0 0 0 0 0 0 -3.1078 -1.6521 1.3525 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 M END > ZINC03832247 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -47.7248 > 5.55749e-05 > 1 $$$$ ZINC03832232 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -5.3703 -1.9836 -0.1709 C 0 0 0 0 0 0 -4.9159 -0.6448 -0.0358 O 0 0 0 0 0 0 -3.5572 -0.4165 -0.0234 C 0 0 0 0 0 0 -2.5794 -1.4303 -0.1366 C 0 0 0 0 0 0 -1.2068 -1.1257 -0.1165 C 0 0 0 0 0 0 -0.8100 0.2291 0.0203 C 0 0 0 0 0 0 0.5703 0.5222 0.0403 C 0 0 0 0 0 0 1.5162 -0.5178 -0.0760 C 0 0 0 0 0 0 1.0053 -1.8259 -0.2078 C 0 0 0 0 0 0 -0.3092 -2.1271 -0.2273 N 0 0 0 0 0 0 2.9674 -0.2419 -0.0608 C 0 0 0 0 0 0 3.5015 0.9034 -0.6860 C 0 0 0 0 0 0 4.8886 1.1306 -0.6455 C 0 0 0 0 0 0 5.7520 0.3038 -0.0289 N 0 0 0 0 0 0 5.2506 -0.7891 0.5736 C 0 0 0 0 0 0 3.8796 -1.1024 0.5830 C 0 0 0 0 0 0 -1.7673 1.2637 0.1356 C 0 0 0 0 0 0 -3.1405 0.9201 0.1115 C 0 0 0 0 0 0 -1.3079 2.5604 0.2649 O 0 0 0 0 0 0 -2.2601 3.6072 0.3912 C 0 0 0 0 0 0 -5.0417 -2.4223 -1.1141 H 0 0 0 0 0 0 -5.0271 -2.6059 0.6566 H 0 0 0 0 0 0 -6.4601 -1.9967 -0.1633 H 0 0 0 0 0 0 -2.8466 -2.4685 -0.2419 H 0 0 0 0 0 0 0.9054 1.5423 0.1530 H 0 0 0 0 0 0 1.6768 -2.6661 -0.3088 H 0 0 0 0 0 0 2.8676 1.6045 -1.2078 H 0 0 0 0 0 0 5.3151 2.0000 -1.1238 H 0 0 0 0 0 0 5.9629 -1.4347 1.0659 H 0 0 0 0 0 0 3.5470 -1.9916 1.0972 H 0 0 0 0 0 0 -3.9128 1.6698 0.1953 H 0 0 0 0 0 0 -2.8782 3.4791 1.2809 H 0 0 0 0 0 0 -1.7376 4.5588 0.4882 H 0 0 0 0 0 0 -2.9007 3.6720 -0.4894 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 2 0 0 0 7 8 2 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 26 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 18 31 1 0 0 0 19 20 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 M END > ZINC03832232 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -31.5015 > 0.000168331 > 1 $$$$ ZINC03834036 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.5979 3.1891 0.4349 C 0 0 0 0 0 0 3.9236 1.8197 0.2534 O 0 0 0 0 0 0 2.8992 0.9062 0.1267 C 0 0 0 0 0 0 1.5283 1.2582 0.1608 C 0 0 0 0 0 0 0.5367 0.2675 0.0240 C 0 0 0 0 0 0 -0.8278 0.6145 0.0578 C 0 0 0 0 0 0 -1.8049 -0.3921 -0.0791 C 0 0 0 0 0 0 -1.3416 -1.7142 -0.2455 C 0 0 0 0 0 0 -0.0389 -2.0581 -0.2787 N 0 0 0 0 0 0 0.8911 -1.0921 -0.1478 C 0 0 0 0 0 0 2.2545 -1.4308 -0.1806 C 0 0 0 0 0 0 3.2647 -0.4483 -0.0457 C 0 0 0 0 0 0 4.6142 -0.7346 -0.0720 O 0 0 0 0 0 0 5.0182 -2.0841 -0.2442 C 0 0 0 0 0 0 -3.2442 -0.0747 -0.0492 C 0 0 0 0 0 0 -3.7503 1.0514 -0.7376 C 0 0 0 0 0 0 -5.1246 1.3582 -0.7109 C 0 0 0 0 0 0 -6.0149 0.5405 0.0087 C 0 0 0 0 0 0 -5.5261 -0.5832 0.6995 C 0 0 0 0 0 0 -4.1512 -0.8869 0.6691 C 0 0 0 0 0 0 3.0256 3.3451 1.3502 H 0 0 0 0 0 0 4.5177 3.7677 0.5197 H 0 0 0 0 0 0 3.0393 3.5823 -0.4154 H 0 0 0 0 0 0 1.2191 2.2824 0.2912 H 0 0 0 0 0 0 -1.1273 1.6424 0.1968 H 0 0 0 0 0 0 -2.0420 -2.5285 -0.3631 H 0 0 0 0 0 0 2.4920 -2.4720 -0.3129 H 0 0 0 0 0 0 4.6704 -2.4855 -1.1969 H 0 0 0 0 0 0 6.1068 -2.1358 -0.2427 H 0 0 0 0 0 0 4.6571 -2.7148 0.5692 H 0 0 0 0 0 0 -3.0848 1.6856 -1.3048 H 0 0 0 0 0 0 -5.4958 2.2203 -1.2458 H 0 0 0 0 0 0 -7.0697 0.7743 0.0304 H 0 0 0 0 0 0 -6.2055 -1.2129 1.2556 H 0 0 0 0 0 0 -3.7959 -1.7492 1.2146 H 0 0 0 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 24 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 25 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 28 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03834036 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -9.98227 > 8.60175e-05 > 1 $$$$ ZINC03834024 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.6691 -3.3367 -0.4268 C 0 0 0 0 0 0 -4.1107 -1.9987 -0.2561 O 0 0 0 0 0 0 -3.1683 -1.0006 -0.1307 C 0 0 0 0 0 0 -1.7723 -1.2340 -0.1642 C 0 0 0 0 0 0 -0.8693 -0.1617 -0.0290 C 0 0 0 0 0 0 0.5200 -0.3907 -0.0626 C 0 0 0 0 0 0 1.4084 0.6959 0.0729 C 0 0 0 0 0 0 0.8322 1.9735 0.2381 C 0 0 0 0 0 0 -0.4948 2.2044 0.2704 N 0 0 0 0 0 0 -1.3392 1.1626 0.1409 C 0 0 0 0 0 0 -2.7265 1.3835 0.1729 C 0 0 0 0 0 0 -3.6487 0.3179 0.0393 C 0 0 0 0 0 0 -5.0178 0.4874 0.0647 O 0 0 0 0 0 0 -5.5363 1.7971 0.2375 C 0 0 0 0 0 0 2.8709 0.5025 0.0432 C 0 0 0 0 0 0 3.7082 1.4046 -0.6532 C 0 0 0 0 0 0 5.1044 1.2195 -0.6841 C 0 0 0 0 0 0 5.6848 0.1252 -0.0162 C 0 0 0 0 0 0 4.8663 -0.7808 0.6806 C 0 0 0 0 0 0 3.4713 -0.5918 0.7084 C 0 0 0 0 0 0 5.4192 -1.8347 1.3252 F 0 0 0 0 0 0 -3.0843 -3.4503 -1.3405 H 0 0 0 0 0 0 -3.0801 -3.6744 0.4269 H 0 0 0 0 0 0 -4.5360 -3.9923 -0.5079 H 0 0 0 0 0 0 -1.3770 -2.2283 -0.2928 H 0 0 0 0 0 0 0.9036 -1.3905 -0.2002 H 0 0 0 0 0 0 1.4588 2.8459 0.3555 H 0 0 0 0 0 0 -3.0527 2.4007 0.3035 H 0 0 0 0 0 0 -5.2239 2.2267 1.1902 H 0 0 0 0 0 0 -5.2312 2.4567 -0.5759 H 0 0 0 0 0 0 -6.6253 1.7549 0.2364 H 0 0 0 0 0 0 3.2829 2.2459 -1.1820 H 0 0 0 0 0 0 5.7304 1.9159 -1.2228 H 0 0 0 0 0 0 6.7544 -0.0233 -0.0357 H 0 0 0 0 0 0 2.8669 -1.2964 1.2597 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 34 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC03834024 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -8.54799 > 9.78072e-05 > 1 $$$$ ZINC03834025 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -3.9554 3.2408 -0.4174 C 0 0 0 0 0 0 -4.3074 1.8766 -0.2461 O 0 0 0 0 0 0 -3.3008 0.9427 -0.1248 C 0 0 0 0 0 0 -1.9234 1.2680 -0.1597 C 0 0 0 0 0 0 -0.9512 0.2575 -0.0287 C 0 0 0 0 0 0 0.4199 0.5780 -0.0637 C 0 0 0 0 0 0 1.3777 -0.4480 0.0673 C 0 0 0 0 0 0 0.8884 -1.7613 0.2299 C 0 0 0 0 0 0 -0.4205 -2.0799 0.2633 N 0 0 0 0 0 0 -1.3319 -1.0955 0.1381 C 0 0 0 0 0 0 -2.7015 -1.4078 0.1716 C 0 0 0 0 0 0 -3.6925 -0.4052 0.0425 C 0 0 0 0 0 0 -5.0474 -0.6651 0.0695 O 0 0 0 0 0 0 -5.4776 -2.0067 0.2397 C 0 0 0 0 0 0 2.8226 -0.1582 0.0356 C 0 0 0 0 0 0 3.3507 0.9582 0.7229 C 0 0 0 0 0 0 4.7299 1.2392 0.6929 C 0 0 0 0 0 0 5.6032 0.4063 -0.0278 C 0 0 0 0 0 0 5.0938 -0.7094 -0.7181 C 0 0 0 0 0 0 3.7135 -0.9868 -0.6841 C 0 0 0 0 0 0 6.9364 0.6880 -0.0512 O 0 0 0 0 0 0 -4.8638 3.8378 -0.4966 H 0 0 0 0 0 0 -3.3883 3.6165 0.4353 H 0 0 0 0 0 0 -3.3811 3.3928 -1.3322 H 0 0 0 0 0 0 -1.5946 2.2865 -0.2863 H 0 0 0 0 0 0 0.7383 1.6007 -0.1989 H 0 0 0 0 0 0 1.5725 -2.5899 0.3435 H 0 0 0 0 0 0 -2.9594 -2.4447 0.2999 H 0 0 0 0 0 0 -5.1356 -2.4170 1.1907 H 0 0 0 0 0 0 -6.5670 -2.0368 0.2406 H 0 0 0 0 0 0 -5.1309 -2.6426 -0.5759 H 0 0 0 0 0 0 2.7003 1.6060 1.2918 H 0 0 0 0 0 0 5.1190 2.0942 1.2263 H 0 0 0 0 0 0 5.7495 -1.3586 -1.2789 H 0 0 0 0 0 0 3.3410 -1.8421 -1.2288 H 0 0 0 0 0 0 7.4472 0.0743 -0.5554 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03834025 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -17.347 > 6.41162e-05 > 1 $$$$ ZINC03834028 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 3.9678 3.2512 0.4263 C 0 0 0 0 0 0 4.3313 1.8910 0.2475 O 0 0 0 0 0 0 3.3328 0.9489 0.1234 C 0 0 0 0 0 0 1.9526 1.2624 0.1576 C 0 0 0 0 0 0 0.9892 0.2439 0.0234 C 0 0 0 0 0 0 -0.3846 0.5526 0.0574 C 0 0 0 0 0 0 -1.3338 -0.4812 -0.0769 C 0 0 0 0 0 0 -0.8328 -1.7902 -0.2407 C 0 0 0 0 0 0 0.4787 -2.0971 -0.2738 N 0 0 0 0 0 0 1.3818 -1.1055 -0.1457 C 0 0 0 0 0 0 2.7540 -1.4060 -0.1785 C 0 0 0 0 0 0 3.7362 -0.3952 -0.0464 C 0 0 0 0 0 0 5.0933 -0.6434 -0.0728 O 0 0 0 0 0 0 5.5353 -1.9813 -0.2423 C 0 0 0 0 0 0 -2.7813 -0.2043 -0.0468 C 0 0 0 0 0 0 -3.3183 0.9081 -0.7346 C 0 0 0 0 0 0 -4.7010 1.1759 -0.7069 C 0 0 0 0 0 0 -5.5669 0.3336 0.0120 C 0 0 0 0 0 0 -5.0481 -0.7761 0.7017 C 0 0 0 0 0 0 -3.6651 -1.0423 0.6713 C 0 0 0 0 0 0 -6.8952 0.5903 0.0402 F 0 0 0 0 0 0 3.3980 3.6270 -0.4245 H 0 0 0 0 0 0 3.3920 3.3933 1.3417 H 0 0 0 0 0 0 4.8713 3.8553 0.5093 H 0 0 0 0 0 0 1.6155 2.2779 0.2860 H 0 0 0 0 0 0 -0.7110 1.5725 0.1944 H 0 0 0 0 0 0 -1.5093 -2.6247 -0.3562 H 0 0 0 0 0 0 3.0210 -2.4404 -0.3087 H 0 0 0 0 0 0 5.1926 -2.6202 0.5726 H 0 0 0 0 0 0 5.1985 -2.3944 -1.1940 H 0 0 0 0 0 0 6.6249 -2.0020 -0.2413 H 0 0 0 0 0 0 -2.6719 1.5617 -1.3019 H 0 0 0 0 0 0 -5.1022 2.0258 -1.2386 H 0 0 0 0 0 0 -5.7147 -1.4204 1.2554 H 0 0 0 0 0 0 -3.2872 -1.8950 1.2166 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 M END > ZINC03834028 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -13.4413 > 6.2471e-05 > 1 $$$$ ZINC03815788 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -3.8707 3.2802 0.3284 C 0 0 0 0 0 0 -4.2539 1.9194 0.2035 O 0 0 0 0 0 0 -3.2693 0.9604 0.0990 C 0 0 0 0 0 0 -1.8848 1.2563 0.1070 C 0 0 0 0 0 0 -0.9362 0.2212 -0.0046 C 0 0 0 0 0 0 0.4412 0.5123 0.0037 C 0 0 0 0 0 0 1.3733 -0.5405 -0.1070 C 0 0 0 0 0 0 0.8541 -1.8467 -0.2236 C 0 0 0 0 0 0 -0.4600 -2.1345 -0.2312 N 0 0 0 0 0 0 -1.3484 -1.1274 -0.1248 C 0 0 0 0 0 0 -2.7246 -1.4105 -0.1318 C 0 0 0 0 0 0 -3.6921 -0.3830 -0.0216 C 0 0 0 0 0 0 -5.0524 -0.6138 -0.0240 O 0 0 0 0 0 0 -5.5136 -1.9505 -0.1452 C 0 0 0 0 0 0 2.8258 -0.2909 -0.1050 C 0 0 0 0 0 0 3.7183 -1.1357 0.5886 C 0 0 0 0 0 0 5.0945 -0.8600 0.5575 C 0 0 0 0 0 0 5.5387 0.2536 -0.1667 C 0 0 0 0 0 0 6.8616 0.5395 -0.2091 O 0 0 0 0 0 0 4.7119 1.0702 -0.8339 N 0 0 0 0 0 0 3.3921 0.7979 -0.8024 C 0 0 0 0 0 0 -4.7651 3.8989 0.4002 H 0 0 0 0 0 0 -3.2816 3.4476 1.2310 H 0 0 0 0 0 0 -3.3067 3.6173 -0.5423 H 0 0 0 0 0 0 -1.5331 2.2710 0.1979 H 0 0 0 0 0 0 0.7766 1.5338 0.1038 H 0 0 0 0 0 0 1.5147 -2.6961 -0.3216 H 0 0 0 0 0 0 -3.0064 -2.4450 -0.2249 H 0 0 0 0 0 0 -5.1935 -2.3984 -1.0868 H 0 0 0 0 0 0 -5.1696 -2.5674 0.6860 H 0 0 0 0 0 0 -6.6034 -1.9567 -0.1311 H 0 0 0 0 0 0 3.3565 -1.9857 1.1481 H 0 0 0 0 0 0 5.7982 -1.4894 1.0818 H 0 0 0 0 0 0 6.9873 1.3102 -0.7395 H 0 0 0 0 0 0 2.7646 1.4774 -1.3604 H 0 0 0 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 25 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 29 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 2 0 0 0 15 21 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 17 33 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 21 35 1 0 0 0 M END > ZINC03815788 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -69.6615 > 0.00012611 > 1 $$$$ ZINC03815789 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.4230 2.2698 -1.6253 C 0 0 0 0 0 0 3.4207 1.5148 -0.9618 O 0 0 0 0 0 0 3.7935 0.3532 -0.3174 C 0 0 0 0 0 0 5.1223 -0.1224 -0.2720 C 0 0 0 0 0 0 5.3899 -1.3247 0.4000 C 0 0 0 0 0 0 4.4410 -2.0540 1.0090 N 0 0 0 0 0 0 3.1776 -1.5966 0.9692 C 0 0 0 0 0 0 2.7864 -0.4055 0.3229 C 0 0 0 0 0 0 1.3748 0.0196 0.3342 C 0 0 0 0 0 0 0.3359 -0.8702 -0.0059 C 0 0 0 0 0 0 -0.9975 -0.4202 0.0266 C 0 0 0 0 0 0 -2.0523 -1.2898 -0.3121 C 0 0 0 0 0 0 -3.3924 -0.8344 -0.2782 C 0 0 0 0 0 0 -3.6631 0.5009 0.0985 C 0 0 0 0 0 0 -2.5903 1.3607 0.4353 C 0 0 0 0 0 0 -1.2566 0.9190 0.4044 C 0 0 0 0 0 0 -0.2657 1.7700 0.7331 N 0 0 0 0 0 0 1.0069 1.3323 0.6939 C 0 0 0 0 0 0 -4.9864 0.8913 0.1146 O 0 0 0 0 0 0 -5.2954 2.2250 0.4888 C 0 0 0 0 0 0 -4.4746 -1.6269 -0.5960 O 0 0 0 0 0 0 -4.2444 -2.9738 -0.9796 C 0 0 0 0 0 0 5.1838 2.6217 -0.9275 H 0 0 0 0 0 0 4.8981 1.6910 -2.4185 H 0 0 0 0 0 0 3.9667 3.1464 -2.0851 H 0 0 0 0 0 0 5.9432 0.3997 -0.7366 H 0 0 0 0 0 0 6.3969 -1.7124 0.4480 H 0 0 0 0 0 0 2.4458 -2.2078 1.4772 H 0 0 0 0 0 0 0.5598 -1.8858 -0.2964 H 0 0 0 0 0 0 -1.8150 -2.3021 -0.5956 H 0 0 0 0 0 0 -2.7546 2.3835 0.7269 H 0 0 0 0 0 0 1.7575 2.0575 0.9739 H 0 0 0 0 0 0 -4.9712 2.4379 1.5082 H 0 0 0 0 0 0 -4.8430 2.9451 -0.1941 H 0 0 0 0 0 0 -6.3752 2.3676 0.4499 H 0 0 0 0 0 0 -5.1994 -3.4530 -1.1947 H 0 0 0 0 0 0 -3.6360 -3.0328 -1.8829 H 0 0 0 0 0 0 -3.7650 -3.5399 -0.1800 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 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 5 27 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 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 30 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03815789 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -54.2045 > 0.000132497 > 1 $$$$ ZINC03832254 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -4.7532 -2.4627 -0.0098 C 0 0 0 0 0 0 -4.3760 -1.0972 -0.0999 O 0 0 0 0 0 0 -3.0322 -0.7821 -0.0870 C 0 0 0 0 0 0 -2.0061 -1.7421 0.0630 C 0 0 0 0 0 0 -0.6524 -1.3678 0.0818 C 0 0 0 0 0 0 -0.3186 0.0011 -0.0662 C 0 0 0 0 0 0 1.0451 0.3635 -0.0465 C 0 0 0 0 0 0 2.0370 -0.6256 0.1196 C 0 0 0 0 0 0 1.5875 -1.9553 0.2579 C 0 0 0 0 0 0 0.2891 -2.3205 0.2394 N 0 0 0 0 0 0 3.4724 -0.2773 0.1471 C 0 0 0 0 0 0 3.9273 0.9041 0.7677 C 0 0 0 0 0 0 5.3019 1.2003 0.7686 C 0 0 0 0 0 0 6.2255 0.4076 0.1962 N 0 0 0 0 0 0 5.8000 -0.7195 -0.4017 C 0 0 0 0 0 0 4.4474 -1.1016 -0.4502 C 0 0 0 0 0 0 -1.3220 0.9815 -0.2379 C 0 0 0 0 0 0 -2.6841 0.5814 -0.2231 C 0 0 0 0 0 0 -3.6857 1.5097 -0.3324 O 0 0 0 0 0 0 -4.2242 1.9006 0.9201 C 0 0 0 0 0 0 -0.9216 2.2961 -0.3718 O 0 0 0 0 0 0 -1.5905 3.0825 -1.3496 C 0 0 0 0 0 0 -4.4343 -2.9022 0.9362 H 0 0 0 0 0 0 -5.8393 -2.5393 -0.0588 H 0 0 0 0 0 0 -4.3441 -3.0449 -0.8366 H 0 0 0 0 0 0 -2.2224 -2.7910 0.1751 H 0 0 0 0 0 0 1.3333 1.3971 -0.1667 H 0 0 0 0 0 0 2.2958 -2.7594 0.3958 H 0 0 0 0 0 0 3.2422 1.5815 1.2553 H 0 0 0 0 0 0 5.6682 2.0982 1.2440 H 0 0 0 0 0 0 6.5598 -1.3366 -0.8581 H 0 0 0 0 0 0 4.1773 -2.0153 -0.9582 H 0 0 0 0 0 0 -4.9853 2.6655 0.7667 H 0 0 0 0 0 0 -4.6926 1.0619 1.4367 H 0 0 0 0 0 0 -3.4517 2.3210 1.5657 H 0 0 0 0 0 0 -0.9077 3.8443 -1.7250 H 0 0 0 0 0 0 -1.9243 2.4901 -2.2032 H 0 0 0 0 0 0 -2.4471 3.5996 -0.9172 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 17 2 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 9 28 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 15 16 1 0 0 0 15 31 1 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 21 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 33 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC03832254 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -23.4633 > 8.98774e-05 > 1 $$$$ ZINC03815557 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3222 -2.7440 -2.0063 C 0 0 0 0 0 0 -2.0731 -1.2492 -2.2732 C 0 0 0 0 0 0 -1.4255 -0.5810 -1.1247 N 0 0 0 0 0 0 -2.2686 0.0343 -0.1350 C 0 0 0 0 0 0 -1.6566 0.6837 0.9500 C 0 0 0 0 0 0 -0.2055 0.7017 1.0291 C 0 0 0 0 0 0 0.5570 0.1072 0.0913 C 0 0 0 0 0 0 -0.0583 -0.5811 -1.0532 C 0 0 0 0 0 0 0.6348 -1.1362 -1.9111 O 0 0 0 0 0 0 2.0228 0.1482 0.2159 C 0 0 0 0 0 0 2.7556 1.1956 -0.3904 C 0 0 0 0 0 0 4.1617 1.2058 -0.3077 C 0 0 0 0 0 0 4.8407 0.1732 0.3670 C 0 0 0 0 0 0 4.1121 -0.8757 0.9602 C 0 0 0 0 0 0 2.7058 -0.8956 0.8834 C 0 0 0 0 0 0 1.8459 -2.2005 1.6243 Cl 0 0 0 0 0 0 1.9574 2.4811 -1.2279 Cl 0 0 0 0 0 0 -2.4945 1.2766 1.9073 C 0 0 0 0 0 0 -3.8309 1.2308 1.7989 N 0 0 0 0 0 0 -4.3000 0.5910 0.7509 C 0 0 0 0 0 0 -3.6190 0.0051 -0.2114 N 0 0 0 0 0 0 -5.6490 0.5357 0.6448 N 0 0 0 0 0 0 -1.3880 -3.2762 -1.8224 H 0 0 0 0 0 0 -2.9699 -2.8884 -1.1408 H 0 0 0 0 0 0 -2.8057 -3.2144 -2.8627 H 0 0 0 0 0 0 -3.0162 -0.7612 -2.5195 H 0 0 0 0 0 0 -1.4744 -1.1355 -3.1786 H 0 0 0 0 0 0 0.2499 1.2072 1.8691 H 0 0 0 0 0 0 4.7191 2.0082 -0.7690 H 0 0 0 0 0 0 5.9196 0.1826 0.4249 H 0 0 0 0 0 0 4.6314 -1.6725 1.4729 H 0 0 0 0 0 0 -2.0905 1.7922 2.7662 H 0 0 0 0 0 0 -6.0286 0.2594 -0.2449 H 0 0 0 0 0 0 -6.1791 1.1569 1.2323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03815557 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -98.5103 > 5.05491e-05 > 1 $$$$ ZINC00008074 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 -7.2366 1.3314 -0.3076 C 0 0 0 0 0 0 -6.6152 0.2266 0.3321 O 0 0 0 0 0 0 -5.2498 0.0904 0.2120 C 0 0 0 0 0 0 -4.6596 -1.0172 0.8488 C 0 0 0 0 0 0 -3.2708 -1.2357 0.7779 C 0 0 0 0 0 0 -2.4337 -0.3484 0.0671 C 0 0 0 0 0 0 -3.0270 0.7633 -0.5703 C 0 0 0 0 0 0 -4.4164 0.9840 -0.5027 C 0 0 0 0 0 0 -0.9790 -0.5742 -0.0073 C 0 0 0 0 0 0 -0.0622 0.4862 0.1404 C 0 0 0 0 0 0 1.3197 0.2260 0.0627 C 0 0 0 0 0 0 2.2518 1.2716 0.2093 C 0 0 0 0 0 0 3.6404 1.0068 0.1307 C 0 0 0 0 0 0 4.0838 -0.3161 -0.0960 C 0 0 0 0 0 0 3.1327 -1.3547 -0.2397 C 0 0 0 0 0 0 1.7525 -1.1027 -0.1631 C 0 0 0 0 0 0 0.8803 -2.1198 -0.3042 N 0 0 0 0 0 0 -0.4397 -1.8591 -0.2283 C 0 0 0 0 0 0 5.4473 -0.5168 -0.1641 O 0 0 0 0 0 0 5.9289 -1.8326 -0.3892 C 0 0 0 0 0 0 4.6098 1.9778 0.2637 O 0 0 0 0 0 0 4.2057 3.3170 0.5030 C 0 0 0 0 0 0 -6.8653 2.2793 0.0840 H 0 0 0 0 0 0 -7.0874 1.3022 -1.3878 H 0 0 0 0 0 0 -8.3102 1.2968 -0.1226 H 0 0 0 0 0 0 -5.2824 -1.7063 1.4000 H 0 0 0 0 0 0 -2.8524 -2.0916 1.2871 H 0 0 0 0 0 0 -2.4167 1.4554 -1.1316 H 0 0 0 0 0 0 -4.8182 1.8465 -1.0112 H 0 0 0 0 0 0 -0.4201 1.4886 0.3211 H 0 0 0 0 0 0 1.8840 2.2699 0.3814 H 0 0 0 0 0 0 3.4303 -2.3743 -0.4125 H 0 0 0 0 0 0 -1.0914 -2.7114 -0.3562 H 0 0 0 0 0 0 7.0183 -1.8166 -0.4147 H 0 0 0 0 0 0 5.6278 -2.5094 0.4116 H 0 0 0 0 0 0 5.5824 -2.2253 -1.3460 H 0 0 0 0 0 0 3.6017 3.7043 -0.3187 H 0 0 0 0 0 0 3.6492 3.4050 1.4370 H 0 0 0 0 0 0 5.0902 3.9484 0.5866 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 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 5 27 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 8 29 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 14 15 2 0 0 0 14 19 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 20 34 1 0 0 0 20 35 1 0 0 0 20 36 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 M END > ZINC00008074 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -10.9041 > 3.43202e-05 > 1 $$$$ ZINC03834040 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 4.0784 3.3391 -0.4251 C 0 0 0 0 0 0 4.5210 2.0017 -0.2526 O 0 0 0 0 0 0 3.5796 1.0026 -0.1284 C 0 0 0 0 0 0 2.1834 1.2346 -0.1623 C 0 0 0 0 0 0 1.2814 0.1612 -0.0281 C 0 0 0 0 0 0 -0.1081 0.3889 -0.0621 C 0 0 0 0 0 0 -0.9956 -0.6987 0.0723 C 0 0 0 0 0 0 -0.4180 -1.9759 0.2366 C 0 0 0 0 0 0 0.9091 -2.2053 0.2694 N 0 0 0 0 0 0 1.7527 -1.1626 0.1410 C 0 0 0 0 0 0 3.1401 -1.3822 0.1734 C 0 0 0 0 0 0 4.0613 -0.3155 0.0411 C 0 0 0 0 0 0 5.4305 -0.4836 0.0670 O 0 0 0 0 0 0 5.9505 -1.7929 0.2383 C 0 0 0 0 0 0 -2.4579 -0.5069 0.0421 C 0 0 0 0 0 0 -3.2932 -1.4062 -0.6598 C 0 0 0 0 0 0 -4.6894 -1.2214 -0.6906 C 0 0 0 0 0 0 -5.2723 -0.1323 -0.0181 C 0 0 0 0 0 0 -4.4548 0.7718 0.6855 C 0 0 0 0 0 0 -3.0593 0.5833 0.7129 C 0 0 0 0 0 0 -5.0053 1.8233 1.3379 F 0 0 0 0 0 0 -6.6147 0.0422 -0.0505 F 0 0 0 0 0 0 3.4884 3.6772 0.4278 H 0 0 0 0 0 0 4.9448 3.9954 -0.5061 H 0 0 0 0 0 0 3.4942 3.4513 -1.3394 H 0 0 0 0 0 0 1.7874 2.2287 -0.2905 H 0 0 0 0 0 0 -0.4923 1.3885 -0.1992 H 0 0 0 0 0 0 -1.0435 -2.8492 0.3529 H 0 0 0 0 0 0 3.4675 -2.3991 0.3035 H 0 0 0 0 0 0 5.6463 -2.4519 -0.5759 H 0 0 0 0 0 0 7.0395 -1.7495 0.2376 H 0 0 0 0 0 0 5.6384 -2.2240 1.1904 H 0 0 0 0 0 0 -2.8675 -2.2445 -1.1928 H 0 0 0 0 0 0 -5.3171 -1.9132 -1.2325 H 0 0 0 0 0 0 -2.4546 1.2845 1.2683 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 33 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 18 19 2 0 0 0 18 22 1 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 35 1 0 0 0 M END > ZINC03834040 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -7.72946 > 0.000129005 > 1 $$$$ ZINC03834037 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -4.5539 3.3021 0.4953 C 0 0 0 0 0 0 -4.9546 1.9555 0.2941 O 0 0 0 0 0 0 -3.9824 0.9892 0.1490 C 0 0 0 0 0 0 -2.5941 1.2645 0.1835 C 0 0 0 0 0 0 -1.6591 0.2229 0.0271 C 0 0 0 0 0 0 -0.2774 0.4937 0.0613 C 0 0 0 0 0 0 0.6432 -0.5627 -0.0954 C 0 0 0 0 0 0 0.1061 -1.8544 -0.2812 C 0 0 0 0 0 0 -1.2133 -2.1249 -0.3148 N 0 0 0 0 0 0 -2.0889 -1.1119 -0.1650 C 0 0 0 0 0 0 -3.4688 -1.3746 -0.1980 C 0 0 0 0 0 0 -4.4228 -0.3401 -0.0436 C 0 0 0 0 0 0 -5.7861 -0.5509 -0.0692 O 0 0 0 0 0 0 -6.2650 -1.8730 -0.2613 C 0 0 0 0 0 0 2.0978 -0.3259 -0.0660 C 0 0 0 0 0 0 2.6628 0.7846 -0.7311 C 0 0 0 0 0 0 4.0524 1.0143 -0.7042 C 0 0 0 0 0 0 4.9148 0.1377 -0.0083 C 0 0 0 0 0 0 4.3515 -0.9736 0.6584 C 0 0 0 0 0 0 2.9616 -1.2012 0.6287 C 0 0 0 0 0 0 6.3725 0.3778 0.0219 N 0 3 0 0 0 0 7.0778 -0.4168 0.6355 O 0 0 0 0 0 0 6.8094 1.3613 -0.5676 O 0 5 0 0 0 0 -3.9713 3.4124 1.4108 H 0 0 0 0 0 0 -3.9771 3.6774 -0.3509 H 0 0 0 0 0 0 -5.4405 3.9287 0.5925 H 0 0 0 0 0 0 -2.2294 2.2682 0.3290 H 0 0 0 0 0 0 0.0764 1.5019 0.2157 H 0 0 0 0 0 0 0.7589 -2.7050 -0.4146 H 0 0 0 0 0 0 -3.7643 -2.3988 -0.3459 H 0 0 0 0 0 0 -5.9371 -2.5358 0.5406 H 0 0 0 0 0 0 -7.3548 -1.8641 -0.2563 H 0 0 0 0 0 0 -5.9430 -2.2777 -1.2216 H 0 0 0 0 0 0 2.0316 1.4676 -1.2813 H 0 0 0 0 0 0 4.4584 1.8697 -1.2250 H 0 0 0 0 0 0 4.9890 -1.6578 1.2000 H 0 0 0 0 0 0 2.5623 -2.0550 1.1574 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 37 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 M CHG 2 21 1 23 -1 M END > ZINC03834037 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -2.77459 > 8.86932e-05 > 1 $$$$ ZINC00008077 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 7.2142 0.6841 0.3714 C 0 0 0 0 0 0 6.3244 -0.2194 -0.2666 O 0 0 0 0 0 0 4.9724 0.0483 -0.2179 C 0 0 0 0 0 0 4.4095 1.1710 0.4370 C 0 0 0 0 0 0 3.0155 1.3725 0.4415 C 0 0 0 0 0 0 2.1460 0.4654 -0.2030 C 0 0 0 0 0 0 2.7140 -0.6519 -0.8540 C 0 0 0 0 0 0 4.1062 -0.8591 -0.8627 C 0 0 0 0 0 0 4.6102 -1.9435 -1.4993 F 0 0 0 0 0 0 0.6857 0.6764 -0.1941 C 0 0 0 0 0 0 -0.2110 -0.3958 -0.0077 C 0 0 0 0 0 0 -1.5979 -0.1505 -0.0053 C 0 0 0 0 0 0 -2.5089 -1.2083 0.1811 C 0 0 0 0 0 0 -3.9025 -0.9586 0.1839 C 0 0 0 0 0 0 -4.3724 0.3616 -0.0016 C 0 0 0 0 0 0 -3.4423 1.4125 -0.1867 C 0 0 0 0 0 0 -2.0574 1.1753 -0.1912 C 0 0 0 0 0 0 -1.2050 2.2034 -0.3694 N 0 0 0 0 0 0 0.1194 1.9570 -0.3717 C 0 0 0 0 0 0 -5.7396 0.5473 0.0101 O 0 0 0 0 0 0 -6.2479 1.8587 -0.1788 C 0 0 0 0 0 0 -4.8522 -1.9420 0.3600 O 0 0 0 0 0 0 -4.4214 -3.2817 0.5445 C 0 0 0 0 0 0 7.1494 1.6823 -0.0638 H 0 0 0 0 0 0 7.0228 0.7425 1.4437 H 0 0 0 0 0 0 8.2377 0.3336 0.2388 H 0 0 0 0 0 0 5.0266 1.8936 0.9476 H 0 0 0 0 0 0 2.6172 2.2332 0.9596 H 0 0 0 0 0 0 2.0867 -1.3642 -1.3680 H 0 0 0 0 0 0 0.1644 -1.3972 0.1411 H 0 0 0 0 0 0 -2.1216 -2.2044 0.3204 H 0 0 0 0 0 0 -3.7606 2.4304 -0.3307 H 0 0 0 0 0 0 0.7520 2.8188 -0.5278 H 0 0 0 0 0 0 -7.3369 1.8298 -0.1450 H 0 0 0 0 0 0 -5.9115 2.5336 0.6092 H 0 0 0 0 0 0 -5.9589 2.2619 -1.1503 H 0 0 0 0 0 0 -5.2931 -3.9247 0.6651 H 0 0 0 0 0 0 -3.8627 -3.6437 -0.3196 H 0 0 0 0 0 0 -3.8103 -3.3842 1.4422 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 22 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 32 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 33 1 0 0 0 20 21 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC00008077 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -2.16109 > 6.78437e-05 > 1 $$$$ ZINC03832248 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 -5.3907 -1.8516 1.1291 C 0 0 0 0 0 0 -4.4610 -0.8413 0.4846 C 0 0 0 0 0 0 -3.0757 -1.0994 0.4292 C 0 0 0 0 0 0 -2.1853 -0.1772 -0.1615 C 0 0 0 0 0 0 -2.7167 1.0151 -0.6974 C 0 0 0 0 0 0 -4.0983 1.2798 -0.6477 C 0 0 0 0 0 0 -4.9880 0.3520 -0.0544 C 0 0 0 0 0 0 -6.3515 0.5402 0.0324 O 0 0 0 0 0 0 -6.9028 1.7300 -0.5116 C 0 0 0 0 0 0 -0.7380 -0.4503 -0.2168 C 0 0 0 0 0 0 0.2104 0.5515 0.0720 C 0 0 0 0 0 0 1.5840 0.2471 0.0078 C 0 0 0 0 0 0 2.5474 1.2336 0.2944 C 0 0 0 0 0 0 3.9275 0.9244 0.2291 C 0 0 0 0 0 0 4.3307 -0.3830 -0.1262 C 0 0 0 0 0 0 3.3484 -1.3621 -0.4097 C 0 0 0 0 0 0 1.9762 -1.0658 -0.3475 C 0 0 0 0 0 0 1.0736 -2.0271 -0.6238 N 0 0 0 0 0 0 -0.2382 -1.7243 -0.5595 C 0 0 0 0 0 0 5.6876 -0.6287 -0.1749 O 0 0 0 0 0 0 6.1290 -1.9306 -0.5274 C 0 0 0 0 0 0 4.9260 1.8367 0.4952 O 0 0 0 0 0 0 4.5621 3.1577 0.8653 C 0 0 0 0 0 0 -6.1306 -2.1949 0.4057 H 0 0 0 0 0 0 -4.8487 -2.7206 1.5018 H 0 0 0 0 0 0 -5.9191 -1.3941 1.9660 H 0 0 0 0 0 0 -2.6927 -2.0147 0.8562 H 0 0 0 0 0 0 -2.0644 1.7369 -1.1661 H 0 0 0 0 0 0 -4.4502 2.2049 -1.0764 H 0 0 0 0 0 0 -7.9830 1.7243 -0.3666 H 0 0 0 0 0 0 -6.5083 2.6164 -0.0131 H 0 0 0 0 0 0 -6.7149 1.8026 -1.5837 H 0 0 0 0 0 0 -0.1177 1.5419 0.3493 H 0 0 0 0 0 0 2.2099 2.2213 0.5625 H 0 0 0 0 0 0 3.6148 -2.3683 -0.6830 H 0 0 0 0 0 0 -0.9156 -2.5315 -0.7982 H 0 0 0 0 0 0 7.2186 -1.9547 -0.5188 H 0 0 0 0 0 0 5.7771 -2.6771 0.1858 H 0 0 0 0 0 0 5.8011 -2.2042 -1.5311 H 0 0 0 0 0 0 5.4653 3.7413 1.0430 H 0 0 0 0 0 0 4.0007 3.6536 0.0725 H 0 0 0 0 0 0 3.9777 3.1673 1.7863 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 9 30 1 0 0 0 9 31 1 0 0 0 9 32 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 17 1 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 22 1 0 0 0 15 16 2 0 0 0 15 20 1 0 0 0 16 17 1 0 0 0 16 35 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 36 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 M END > ZINC03832248 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -13.1706 > 5.84835e-05 > 1 $$$$ ZINC03834043 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.6980 3.3159 -0.2882 C 0 0 0 0 0 0 5.1281 1.9682 -0.1740 O 0 0 0 0 0 0 4.1776 0.9741 -0.0842 C 0 0 0 0 0 0 2.7836 1.2211 -0.0942 C 0 0 0 0 0 0 1.8718 0.1520 0.0020 C 0 0 0 0 0 0 0.4845 0.3947 -0.0079 C 0 0 0 0 0 0 -0.4138 -0.6886 0.0881 C 0 0 0 0 0 0 0.1530 -1.9777 0.1897 C 0 0 0 0 0 0 1.4777 -2.2208 0.2000 N 0 0 0 0 0 0 2.3313 -1.1825 0.1086 C 0 0 0 0 0 0 3.7165 -1.4171 0.1178 C 0 0 0 0 0 0 4.6473 -0.3548 0.0229 C 0 0 0 0 0 0 6.0149 -0.5374 0.0280 O 0 0 0 0 0 0 6.5230 -1.8584 0.1326 C 0 0 0 0 0 0 -1.8757 -0.4807 0.0818 C 0 0 0 0 0 0 -2.4601 0.5941 0.7862 C 0 0 0 0 0 0 -3.8530 0.8051 0.7872 C 0 0 0 0 0 0 -4.7109 -0.0723 0.0684 C 0 0 0 0 0 0 -4.1260 -1.1459 -0.6364 C 0 0 0 0 0 0 -2.7331 -1.3469 -0.6294 C 0 0 0 0 0 0 -4.9089 -2.0026 -1.3355 F 0 0 0 0 0 0 -6.0874 0.0273 -0.0092 O 0 0 0 0 0 0 -6.7565 1.0637 0.6915 C 0 0 0 0 0 0 -4.3258 1.8623 1.4905 F 0 0 0 0 0 0 5.5706 3.9661 -0.3506 H 0 0 0 0 0 0 4.1071 3.4710 -1.1918 H 0 0 0 0 0 0 4.1192 3.6251 0.5831 H 0 0 0 0 0 0 2.3972 2.2240 -0.1750 H 0 0 0 0 0 0 0.1115 1.4039 -0.0976 H 0 0 0 0 0 0 -0.4793 -2.8499 0.2736 H 0 0 0 0 0 0 4.0347 -2.4419 0.2001 H 0 0 0 0 0 0 6.2167 -2.3300 1.0673 H 0 0 0 0 0 0 6.2032 -2.4759 -0.7077 H 0 0 0 0 0 0 7.6123 -1.8258 0.1216 H 0 0 0 0 0 0 -1.8408 1.2742 1.3520 H 0 0 0 0 0 0 -2.3326 -2.1772 -1.1922 H 0 0 0 0 0 0 -6.5889 0.9950 1.7670 H 0 0 0 0 0 0 -6.4570 2.0491 0.3325 H 0 0 0 0 0 0 -7.8295 0.9705 0.5241 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 10 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 15 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 14 34 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 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 20 36 1 0 0 0 22 23 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03834043 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 3.98835 > 7.10601e-05 > 1 $$$$ ZINC03832241 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 -6.2004 -2.4844 0.5105 C 0 0 0 0 0 0 -5.7686 -1.2332 -0.0043 O 0 0 0 0 0 0 -4.4235 -0.9239 0.0287 C 0 0 0 0 0 0 -3.4604 -1.7636 0.6428 C 0 0 0 0 0 0 -2.1031 -1.3970 0.6838 C 0 0 0 0 0 0 -1.6631 -0.1821 0.1213 C 0 0 0 0 0 0 -2.6219 0.6517 -0.4910 C 0 0 0 0 0 0 -3.9886 0.2965 -0.5529 C 0 0 0 0 0 0 -4.9262 1.2186 -1.2236 N 0 3 0 0 0 0 -4.7211 2.4226 -1.0964 O 0 0 0 0 0 0 -5.8292 0.7522 -1.9103 O 0 5 0 0 0 0 -0.2406 0.2031 0.1701 C 0 0 0 0 0 0 0.7836 -0.7330 -0.0812 C 0 0 0 0 0 0 2.1299 -0.3234 -0.0240 C 0 0 0 0 0 0 3.1666 -1.2434 -0.2737 C 0 0 0 0 0 0 4.5190 -0.8286 -0.2153 C 0 0 0 0 0 0 4.8206 0.5169 0.0955 C 0 0 0 0 0 0 3.7658 1.4281 0.3424 C 0 0 0 0 0 0 2.4205 1.0267 0.2866 C 0 0 0 0 0 0 1.4455 1.9248 0.5272 N 0 0 0 0 0 0 0.1611 1.5227 0.4697 C 0 0 0 0 0 0 6.1548 0.8658 0.1394 O 0 0 0 0 0 0 6.4951 2.2098 0.4428 C 0 0 0 0 0 0 5.5849 -1.6714 -0.4468 O 0 0 0 0 0 0 5.3246 -3.0270 -0.7762 C 0 0 0 0 0 0 -7.2763 -2.5793 0.3638 H 0 0 0 0 0 0 -5.7236 -3.3170 -0.0085 H 0 0 0 0 0 0 -6.0071 -2.5638 1.5811 H 0 0 0 0 0 0 -3.7374 -2.6988 1.1040 H 0 0 0 0 0 0 -1.3992 -2.0560 1.1715 H 0 0 0 0 0 0 -2.3122 1.5832 -0.9430 H 0 0 0 0 0 0 0.5357 -1.7551 -0.3248 H 0 0 0 0 0 0 2.9071 -2.2627 -0.5083 H 0 0 0 0 0 0 3.9544 2.4604 0.5813 H 0 0 0 0 0 0 -0.5749 2.2858 0.6786 H 0 0 0 0 0 0 7.5798 2.3160 0.4346 H 0 0 0 0 0 0 6.0907 2.9002 -0.2986 H 0 0 0 0 0 0 6.1434 2.4955 1.4350 H 0 0 0 0 0 0 4.7980 -3.5393 0.0300 H 0 0 0 0 0 0 4.7480 -3.1099 -1.6984 H 0 0 0 0 0 0 6.2705 -3.5455 -0.9323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 12 1 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 11 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 19 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 24 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 25 39 1 0 0 0 25 40 1 0 0 0 25 41 1 0 0 0 M CHG 2 9 1 11 -1 M END > ZINC03832241 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 8.51114 > 8.54357e-05 > 1 $$$$ ZINC03832234 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 7.9530 2.2446 -0.7429 C 0 0 0 0 0 0 7.6143 0.9208 -0.0520 C 0 0 0 0 0 0 6.2132 0.7153 -0.1001 O 0 0 0 0 0 0 5.6883 -0.3964 0.4512 C 0 0 0 0 0 0 6.3649 -1.2632 1.0075 O 0 0 0 0 0 0 4.2039 -0.4685 0.3184 C 0 0 0 0 0 0 3.4580 0.5450 -0.3275 C 0 0 0 0 0 0 2.0571 0.4443 -0.4346 C 0 0 0 0 0 0 1.3648 -0.6665 0.0958 C 0 0 0 0 0 0 2.1131 -1.6762 0.7396 C 0 0 0 0 0 0 3.5138 -1.5795 0.8505 C 0 0 0 0 0 0 -0.1014 -0.7670 -0.0190 C 0 0 0 0 0 0 -0.9339 0.3481 0.2051 C 0 0 0 0 0 0 -2.3302 0.2080 0.0850 C 0 0 0 0 0 0 -3.1792 1.3097 0.3065 C 0 0 0 0 0 0 -4.5824 1.1657 0.1851 C 0 0 0 0 0 0 -5.1245 -0.0933 -0.1600 C 0 0 0 0 0 0 -4.2560 -1.1897 -0.3778 C 0 0 0 0 0 0 -2.8620 -1.0576 -0.2596 C 0 0 0 0 0 0 -2.0707 -2.1267 -0.4742 N 0 0 0 0 0 0 -0.7360 -1.9809 -0.3569 C 0 0 0 0 0 0 -6.4978 -0.1766 -0.2650 O 0 0 0 0 0 0 -7.0773 -1.4257 -0.6084 C 0 0 0 0 0 0 -5.4742 2.1974 0.3861 O 0 0 0 0 0 0 -4.9701 3.4749 0.7438 C 0 0 0 0 0 0 7.6363 2.2343 -1.7861 H 0 0 0 0 0 0 7.4594 3.0819 -0.2491 H 0 0 0 0 0 0 9.0270 2.4292 -0.7211 H 0 0 0 0 0 0 7.9505 0.9407 0.9858 H 0 0 0 0 0 0 8.1271 0.0951 -0.5478 H 0 0 0 0 0 0 3.9503 1.4089 -0.7503 H 0 0 0 0 0 0 1.5154 1.2286 -0.9430 H 0 0 0 0 0 0 1.6156 -2.5352 1.1662 H 0 0 0 0 0 0 4.0601 -2.3670 1.3513 H 0 0 0 0 0 0 -0.5013 1.2994 0.4757 H 0 0 0 0 0 0 -2.7370 2.2569 0.5685 H 0 0 0 0 0 0 -4.6297 -2.1639 -0.6414 H 0 0 0 0 0 0 -0.1513 -2.8693 -0.5475 H 0 0 0 0 0 0 -8.1613 -1.3195 -0.6485 H 0 0 0 0 0 0 -6.7427 -1.7636 -1.5901 H 0 0 0 0 0 0 -6.8482 -2.1892 0.1361 H 0 0 0 0 0 0 -4.4285 3.4395 1.6900 H 0 0 0 0 0 0 -4.3199 3.8790 -0.0331 H 0 0 0 0 0 0 -5.8032 4.1667 0.8677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 11 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 34 1 0 0 0 12 21 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 19 1 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 24 1 0 0 0 17 18 2 0 0 0 17 22 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 M END > ZINC03832234 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -10.1441 > 7.34856e-05 > 1 $$$$ ZINC03815526 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 4.8912 0.5064 -0.2043 C 0 0 0 0 0 0 4.7072 -0.9509 0.2687 C 0 0 0 0 0 0 5.7112 -1.2337 1.4004 C 0 0 0 0 0 0 4.9748 -1.9348 -0.8887 C 0 0 0 0 0 0 3.3632 -1.1510 0.8253 N 0 0 0 0 0 0 2.1760 -1.0070 0.2097 C 0 0 0 0 0 0 2.0613 -0.6933 -0.9711 O 0 0 0 0 0 0 1.1445 -1.2182 1.0396 N 0 0 0 0 0 0 -0.2390 -1.2231 0.7229 C 0 0 0 0 0 0 -0.8774 -0.0866 0.1546 C 0 0 0 0 0 0 -2.2592 -0.1767 -0.0805 C 0 0 0 0 0 0 -2.9365 -1.3501 0.2773 C 0 0 0 0 0 0 -4.3110 -1.5028 0.0572 C 0 0 0 0 0 0 -4.9527 -2.6225 0.4132 N 0 0 0 0 0 0 -4.2083 -3.5484 0.9769 C 0 0 0 0 0 0 -2.9153 -3.5173 1.2243 N 0 0 0 0 0 0 -2.2593 -2.4009 0.8665 C 0 0 0 0 0 0 -0.9365 -2.3158 1.1003 N 0 0 0 0 0 0 -4.8617 -4.6802 1.3488 N 0 0 0 0 0 0 -0.1795 1.1701 -0.1877 C 0 0 0 0 0 0 0.3542 2.0128 0.8195 C 0 0 0 0 0 0 1.0431 3.1923 0.4768 C 0 0 0 0 0 0 1.2061 3.5524 -0.8728 C 0 0 0 0 0 0 0.6691 2.7314 -1.8802 C 0 0 0 0 0 0 -0.0208 1.5519 -1.5426 C 0 0 0 0 0 0 -0.7837 0.4193 -3.0357 Br 0 0 0 0 0 0 0.1669 1.6277 2.4950 Cl 0 0 0 0 0 0 4.6782 1.2184 0.5936 H 0 0 0 0 0 0 5.9127 0.6864 -0.5408 H 0 0 0 0 0 0 4.2357 0.7481 -1.0421 H 0 0 0 0 0 0 5.6234 -2.2562 1.7706 H 0 0 0 0 0 0 6.7388 -1.1034 1.0577 H 0 0 0 0 0 0 5.5663 -0.5602 2.2462 H 0 0 0 0 0 0 4.3205 -1.7481 -1.7414 H 0 0 0 0 0 0 5.9993 -1.8490 -1.2522 H 0 0 0 0 0 0 4.8221 -2.9697 -0.5806 H 0 0 0 0 0 0 3.3454 -1.4107 1.7970 H 0 0 0 0 0 0 1.3570 -1.6008 1.9427 H 0 0 0 0 0 0 -2.7897 0.6506 -0.5297 H 0 0 0 0 0 0 -4.9034 -0.7252 -0.4024 H 0 0 0 0 0 0 -4.2954 -5.4833 1.5670 H 0 0 0 0 0 0 -5.7824 -4.8229 0.9684 H 0 0 0 0 0 0 1.4479 3.8221 1.2556 H 0 0 0 0 0 0 1.7389 4.4549 -1.1351 H 0 0 0 0 0 0 0.7883 2.9979 -2.9201 H 0 0 0 0 0 0 1 2 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 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 38 1 0 0 0 9 18 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 39 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 40 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 19 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 27 1 0 0 0 22 23 1 0 0 0 22 43 1 0 0 0 23 24 2 0 0 0 23 44 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 26 1 0 0 0 M END > ZINC03815526 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -165.929 > 0.000136359 > 1 $$$$ ZINC03815368 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -0.3705 2.6598 2.4387 C 0 0 0 0 0 0 0.2865 2.9462 1.0988 C 0 0 0 0 0 0 1.1869 4.0260 0.9950 C 0 0 0 0 0 0 1.8138 4.3112 -0.2299 C 0 0 0 0 0 0 1.5413 3.5175 -1.3571 C 0 0 0 0 0 0 0.6408 2.4369 -1.2654 C 0 0 0 0 0 0 0.0041 2.1412 -0.0336 C 0 0 0 0 0 0 -0.9220 0.9974 0.0757 C 0 0 0 0 0 0 -2.3041 1.2037 -0.0508 C 0 0 0 0 0 0 -3.1643 0.1029 0.0700 C 0 0 0 0 0 0 -4.5527 0.2402 -0.0496 C 0 0 0 0 0 0 -5.3717 -0.8105 0.0770 N 0 0 0 0 0 0 -4.7833 -1.9603 0.3256 C 0 0 0 0 0 0 -3.4972 -2.2072 0.4524 N 0 0 0 0 0 0 -2.6610 -1.1639 0.3182 C 0 0 0 0 0 0 -1.3357 -1.3559 0.4409 N 0 0 0 0 0 0 -0.4723 -0.3264 0.2931 C 0 0 0 0 0 0 0.9336 -0.4702 0.4294 N 0 0 0 0 0 0 1.7148 -1.4557 -0.0326 C 0 0 0 0 0 0 1.3252 -2.3975 -0.7159 O 0 0 0 0 0 0 3.0068 -1.2636 0.2928 N 0 0 0 0 0 0 4.1708 -2.0846 -0.0645 C 0 0 0 0 0 0 4.3612 -2.1283 -1.5947 C 0 0 0 0 0 0 5.4048 -1.4167 0.5678 C 0 0 0 0 0 0 4.0326 -3.5111 0.5057 C 0 0 0 0 0 0 -5.6139 -3.0259 0.4685 N 0 0 0 0 0 0 0.3703 1.5950 -2.5017 C 0 0 0 0 0 0 -0.1780 1.6333 2.7518 H 0 0 0 0 0 0 0.0050 3.3223 3.2189 H 0 0 0 0 0 0 -1.4492 2.8014 2.3704 H 0 0 0 0 0 0 1.4021 4.6443 1.8547 H 0 0 0 0 0 0 2.5025 5.1405 -0.3060 H 0 0 0 0 0 0 2.0281 3.7451 -2.2947 H 0 0 0 0 0 0 -2.6882 2.1968 -0.2348 H 0 0 0 0 0 0 -5.0144 1.1969 -0.2454 H 0 0 0 0 0 0 1.3937 0.3487 0.7856 H 0 0 0 0 0 0 3.2179 -0.4619 0.8615 H 0 0 0 0 0 0 4.4335 -1.1271 -2.0203 H 0 0 0 0 0 0 5.2703 -2.6665 -1.8648 H 0 0 0 0 0 0 3.5340 -2.6367 -2.0921 H 0 0 0 0 0 0 5.3216 -1.3634 1.6543 H 0 0 0 0 0 0 6.3144 -1.9753 0.3422 H 0 0 0 0 0 0 5.5496 -0.4018 0.1948 H 0 0 0 0 0 0 3.1971 -4.0494 0.0557 H 0 0 0 0 0 0 4.9286 -4.1026 0.3150 H 0 0 0 0 0 0 3.8700 -3.4998 1.5839 H 0 0 0 0 0 0 -5.1891 -3.9383 0.4313 H 0 0 0 0 0 0 -6.5598 -2.9166 0.1440 H 0 0 0 0 0 0 -0.6994 1.5445 -2.7059 H 0 0 0 0 0 0 0.8575 2.0106 -3.3839 H 0 0 0 0 0 0 0.7409 0.5788 -2.3632 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 8 17 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 35 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 18 36 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 22 25 1 0 0 0 23 38 1 0 0 0 23 39 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 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 > ZINC03815368 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -161.841 > 5.20043e-05 > 1 $$$$ ZINC03815559 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 1.1867 -0.0234 3.0854 C 0 0 0 0 0 0 1.6529 -0.0114 1.6894 N 0 0 0 0 0 0 0.6396 -0.0039 0.6748 C 0 0 0 0 0 0 1.0434 0.0076 -0.6687 C 0 0 0 0 0 0 2.4650 0.0115 -0.9733 C 0 0 0 0 0 0 3.3926 0.0042 0.0040 C 0 0 0 0 0 0 2.9935 -0.0079 1.4199 C 0 0 0 0 0 0 3.8384 -0.0146 2.3202 O 0 0 0 0 0 0 4.8205 0.0085 -0.3525 C 0 0 0 0 0 0 5.5168 -1.2141 -0.5013 C 0 0 0 0 0 0 6.8936 -1.2047 -0.7987 C 0 0 0 0 0 0 7.5816 0.0158 -0.9387 C 0 0 0 0 0 0 6.8915 1.2325 -0.7785 C 0 0 0 0 0 0 5.5147 1.2347 -0.4810 C 0 0 0 0 0 0 4.7042 2.7505 -0.2914 Cl 0 0 0 0 0 0 4.7090 -2.7343 -0.3368 Cl 0 0 0 0 0 0 0.0343 0.0147 -1.6429 C 0 0 0 0 0 0 -1.2624 0.0107 -1.3104 N 0 0 0 0 0 0 -1.5406 -0.0002 -0.0188 C 0 0 0 0 0 0 -0.6765 -0.0077 0.9790 N 0 0 0 0 0 0 -2.8569 -0.0045 0.3506 N 0 0 0 0 0 0 -4.0105 0.0017 -0.5331 C 0 0 0 0 0 0 -5.3287 -0.0061 0.2523 C 0 0 0 0 0 0 -6.5549 0.0004 -0.6693 C 0 0 0 0 0 0 -7.8767 -0.0073 0.1145 C 0 0 0 0 0 0 -9.1149 -0.0009 -0.8038 C 0 0 0 0 0 0 -10.4358 -0.0085 -0.0292 C 0 0 0 0 0 0 -10.3946 -0.0189 1.2209 O 0 0 0 0 0 0 -11.4760 -0.0038 -0.7202 O 0 5 0 0 0 0 0.5710 -0.9061 3.2605 H 0 0 0 0 0 0 1.9780 -0.0289 3.8352 H 0 0 0 0 0 0 0.5694 0.8550 3.2751 H 0 0 0 0 0 0 2.7588 0.0204 -2.0134 H 0 0 0 0 0 0 7.4217 -2.1401 -0.9148 H 0 0 0 0 0 0 8.6384 0.0185 -1.1633 H 0 0 0 0 0 0 7.4179 2.1706 -0.8791 H 0 0 0 0 0 0 0.2696 0.0237 -2.6970 H 0 0 0 0 0 0 -3.0195 -0.0129 1.3440 H 0 0 0 0 0 0 -3.9553 -0.8686 -1.1884 H 0 0 0 0 0 0 -3.9570 0.8829 -1.1739 H 0 0 0 0 0 0 -5.3717 -0.8865 0.8951 H 0 0 0 0 0 0 -5.3733 0.8635 0.9097 H 0 0 0 0 0 0 -6.5247 0.8798 -1.3137 H 0 0 0 0 0 0 -6.5230 -0.8681 -1.3282 H 0 0 0 0 0 0 -7.9198 -0.8845 0.7620 H 0 0 0 0 0 0 -7.9214 0.8589 0.7764 H 0 0 0 0 0 0 -9.1105 0.8811 -1.4430 H 0 0 0 0 0 0 -9.1088 -0.8721 -1.4575 H 0 0 0 0 0 0 1 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 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 24 25 1 0 0 0 24 43 1 0 0 0 24 44 1 0 0 0 25 26 1 0 0 0 25 45 1 0 0 0 25 46 1 0 0 0 26 27 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 M CHG 1 29 -1 M END > ZINC03815559 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -110.886 > 8.32621e-05 > 1 $$$$ ZINC03832255 3D Structure written by MMmdl. 27 30 0 0 1 0 999 V2000 3.8338 -1.0241 0.3886 C 0 0 0 0 0 0 5.1177 -0.5545 0.3048 C 0 0 0 0 0 0 5.1779 1.0320 -0.4026 S 0 0 0 0 0 0 3.4456 1.0480 -0.5794 C 0 0 0 0 0 0 2.8601 -0.1077 -0.1228 C 0 0 0 0 0 0 1.4293 -0.4238 -0.1192 C 0 0 0 0 0 0 0.4705 0.5899 0.0703 C 0 0 0 0 0 0 -0.8967 0.2533 0.0674 C 0 0 0 0 0 0 -1.8729 1.2602 0.2594 C 0 0 0 0 0 0 -3.2188 0.8689 0.2477 C 0 0 0 0 0 0 -3.5881 -0.4449 0.0577 C 0 0 0 0 0 0 -2.6372 -1.4566 -0.1334 C 0 0 0 0 0 0 -1.2674 -1.1126 -0.1299 C 0 0 0 0 0 0 -0.3444 -2.0776 -0.3120 N 0 0 0 0 0 0 0.9607 -1.7408 -0.3076 C 0 0 0 0 0 0 -4.9407 -0.5466 0.0913 O 0 0 0 0 0 0 -5.4181 0.7563 0.3109 C 0 0 0 0 0 0 -4.3256 1.6349 0.4068 O 0 0 0 0 0 0 3.5702 -1.9854 0.8061 H 0 0 0 0 0 0 6.0312 -1.0398 0.6175 H 0 0 0 0 0 0 2.9723 1.9105 -1.0252 H 0 0 0 0 0 0 0.7830 1.6112 0.2262 H 0 0 0 0 0 0 -1.6063 2.2949 0.4109 H 0 0 0 0 0 0 -2.9404 -2.4801 -0.2806 H 0 0 0 0 0 0 1.6514 -2.5553 -0.4699 H 0 0 0 0 0 0 -6.0579 1.0563 -0.5199 H 0 0 0 0 0 0 -5.9929 0.7839 1.2374 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 21 1 0 0 0 5 6 1 0 0 0 6 15 2 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 13 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 10 18 1 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 16 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 15 25 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 26 1 0 0 0 17 27 1 0 0 0 M END > ZINC03832255 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -11.996 > 0.000184666 > 1 $$$$ ZINC03832235 3D Structure written by MMmdl. 31 33 0 0 1 0 999 V2000 -6.0854 -0.4651 -0.0003 C 0 0 0 0 0 0 -5.6597 0.8758 -0.0005 C 0 0 0 0 0 0 -4.2841 1.1784 -0.0004 C 0 0 0 0 0 0 -3.3167 0.1494 -0.0001 C 0 0 0 0 0 0 -3.7568 -1.1957 0.0000 C 0 0 0 0 0 0 -5.1323 -1.5002 -0.0000 C 0 0 0 0 0 0 -1.8899 0.5241 -0.0001 C 0 0 0 0 0 0 -0.8404 -0.3224 0.0000 C 0 0 0 0 0 0 0.5860 0.0534 0.0001 C 0 0 0 0 0 0 1.5658 -0.9593 0.0001 C 0 0 0 0 0 0 2.9281 -0.6039 0.0001 C 0 0 0 0 0 0 3.9264 -1.6012 0.0001 C 0 0 0 0 0 0 5.2850 -1.2327 0.0002 C 0 0 0 0 0 0 5.6421 0.1284 0.0002 C 0 0 0 0 0 0 4.6385 1.1168 0.0002 C 0 0 0 0 0 0 3.2735 0.7722 0.0002 C 0 0 0 0 0 0 2.3397 1.7426 0.0002 N 0 0 0 0 0 0 1.0395 1.3913 0.0001 C 0 0 0 0 0 0 -7.1403 -0.6991 -0.0003 H 0 0 0 0 0 0 -6.3879 1.6738 -0.0007 H 0 0 0 0 0 0 -3.9754 2.2137 -0.0006 H 0 0 0 0 0 0 -3.0544 -2.0139 0.0003 H 0 0 0 0 0 0 -5.4560 -2.5309 0.0001 H 0 0 0 0 0 0 -1.7068 1.5873 -0.0001 H 0 0 0 0 0 0 -1.0289 -1.3844 0.0001 H 0 0 0 0 0 0 1.2768 -1.9993 0.0000 H 0 0 0 0 0 0 3.6567 -2.6470 0.0001 H 0 0 0 0 0 0 6.0545 -1.9934 0.0002 H 0 0 0 0 0 0 6.6840 0.4157 0.0003 H 0 0 0 0 0 0 4.9063 2.1618 0.0003 H 0 0 0 0 0 0 0.3486 2.2202 0.0001 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 2 3 2 0 0 0 2 20 1 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 22 1 0 0 0 6 23 1 0 0 0 7 8 2 0 0 0 7 24 1 0 0 0 8 9 1 0 0 0 8 25 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 26 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 27 1 0 0 0 13 14 1 0 0 0 13 28 1 0 0 0 14 15 2 0 0 0 14 29 1 0 0 0 15 16 1 0 0 0 15 30 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 18 31 1 0 0 0 M END > ZINC03832235 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -3.48663 > 7.6292e-05 > 1 $$$$ ZINC03834019 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.7449 3.1549 0.0007 C 0 0 0 0 0 0 5.0044 1.7596 0.0002 O 0 0 0 0 0 0 3.9373 0.8871 -0.0000 C 0 0 0 0 0 0 2.5847 1.3052 0.0001 C 0 0 0 0 0 0 1.5465 0.3533 -0.0002 C 0 0 0 0 0 0 0.2002 0.7663 -0.0000 C 0 0 0 0 0 0 -0.8211 -0.2040 -0.0003 C 0 0 0 0 0 0 -0.4245 -1.5595 -0.0008 C 0 0 0 0 0 0 0.8608 -1.9624 -0.0009 N 0 0 0 0 0 0 1.8357 -1.0323 -0.0006 C 0 0 0 0 0 0 3.1814 -1.4367 -0.0007 C 0 0 0 0 0 0 4.2376 -0.4942 -0.0005 C 0 0 0 0 0 0 5.5720 -0.8452 -0.0006 O 0 0 0 0 0 0 5.9110 -2.2233 -0.0010 C 0 0 0 0 0 0 -2.2305 0.2313 -0.0002 C 0 0 0 0 0 0 -3.3145 -0.5705 -0.0004 C 0 0 0 0 0 0 -4.7243 -0.1363 -0.0003 C 0 0 0 0 0 0 -5.1077 1.2260 0.0001 C 0 0 0 0 0 0 -6.4693 1.5879 0.0002 C 0 0 0 0 0 0 -7.4648 0.5936 -0.0001 C 0 0 0 0 0 0 -7.0956 -0.7640 -0.0005 C 0 0 0 0 0 0 -5.7340 -1.1239 -0.0006 C 0 0 0 0 0 0 4.1932 3.4583 -0.8900 H 0 0 0 0 0 0 4.1932 3.4577 0.8915 H 0 0 0 0 0 0 5.6915 3.6951 0.0008 H 0 0 0 0 0 0 2.3253 2.3512 0.0004 H 0 0 0 0 0 0 -0.0468 1.8173 0.0003 H 0 0 0 0 0 0 -1.1490 -2.3593 -0.0010 H 0 0 0 0 0 0 3.3689 -2.4964 -0.0011 H 0 0 0 0 0 0 6.9960 -2.3260 -0.0010 H 0 0 0 0 0 0 5.5322 -2.7268 0.8893 H 0 0 0 0 0 0 5.5322 -2.7263 -0.8916 H 0 0 0 0 0 0 -2.3749 1.3002 0.0001 H 0 0 0 0 0 0 -3.1765 -1.6406 -0.0008 H 0 0 0 0 0 0 -4.3719 2.0144 0.0003 H 0 0 0 0 0 0 -6.7497 2.6312 0.0005 H 0 0 0 0 0 0 -8.5090 0.8715 0.0000 H 0 0 0 0 0 0 -7.8567 -1.5308 -0.0007 H 0 0 0 0 0 0 -5.4691 -2.1713 -0.0009 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 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 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03834019 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -7.23164 > 6.73711e-05 > 1 $$$$ ZINC03834031 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 4.5978 3.1841 -0.5873 C 0 0 0 0 0 0 4.9003 1.8146 -0.3697 O 0 0 0 0 0 0 3.8605 0.9245 -0.2066 C 0 0 0 0 0 0 2.4960 1.2996 -0.2462 C 0 0 0 0 0 0 1.4878 0.3319 -0.0709 C 0 0 0 0 0 0 0.1296 0.7017 -0.1098 C 0 0 0 0 0 0 -0.8589 -0.2821 0.0681 C 0 0 0 0 0 0 -0.4233 -1.6120 0.2799 C 0 0 0 0 0 0 0.8736 -1.9733 0.3184 N 0 0 0 0 0 0 1.8186 -1.0271 0.1474 C 0 0 0 0 0 0 3.1760 -1.3886 0.1848 C 0 0 0 0 0 0 4.2027 -0.4297 0.0104 C 0 0 0 0 0 0 5.5471 -0.7391 0.0395 O 0 0 0 0 0 0 5.9284 -2.0889 0.2554 C 0 0 0 0 0 0 -2.1754 0.1205 0.0229 O 0 0 0 0 0 0 -3.1870 -0.8617 0.2209 C 0 0 0 0 0 0 -4.5836 -0.2720 0.1369 C 0 0 0 0 0 0 -5.6522 -0.8936 0.8172 C 0 0 0 0 0 0 -6.9547 -0.3637 0.7283 C 0 0 0 0 0 0 -7.1957 0.7873 -0.0466 C 0 0 0 0 0 0 -6.1342 1.4066 -0.7344 C 0 0 0 0 0 0 -4.8321 0.8763 -0.6452 C 0 0 0 0 0 0 4.0227 3.3250 -1.5033 H 0 0 0 0 0 0 4.0514 3.6107 0.2549 H 0 0 0 0 0 0 5.5272 3.7436 -0.6934 H 0 0 0 0 0 0 2.2037 2.3241 -0.4098 H 0 0 0 0 0 0 -0.1622 1.7281 -0.2734 H 0 0 0 0 0 0 -1.1198 -2.4240 0.4246 H 0 0 0 0 0 0 3.3966 -2.4285 0.3523 H 0 0 0 0 0 0 5.5796 -2.4514 1.2232 H 0 0 0 0 0 0 5.5511 -2.7404 -0.5339 H 0 0 0 0 0 0 7.0159 -2.1599 0.2494 H 0 0 0 0 0 0 -3.1090 -1.6418 -0.5379 H 0 0 0 0 0 0 -3.0626 -1.3271 1.2002 H 0 0 0 0 0 0 -5.4756 -1.7786 1.4111 H 0 0 0 0 0 0 -7.7692 -0.8408 1.2538 H 0 0 0 0 0 0 -8.1944 1.1940 -0.1151 H 0 0 0 0 0 0 -6.3177 2.2880 -1.3315 H 0 0 0 0 0 0 -4.0216 1.3535 -1.1773 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 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 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 33 1 0 0 0 16 34 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 21 2 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 M END > ZINC03834031 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -3.8445 > 0.000132718 > 1 $$$$ ZINC03834030 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.4521 -3.2900 -0.0036 C 0 0 0 0 0 0 4.8057 -1.9155 -0.0019 O 0 0 0 0 0 0 3.8003 -0.9725 -0.0009 C 0 0 0 0 0 0 2.4225 -1.2977 -0.0014 C 0 0 0 0 0 0 1.4512 -0.2773 -0.0003 C 0 0 0 0 0 0 0.0803 -0.5982 -0.0008 C 0 0 0 0 0 0 -0.8659 0.4443 0.0003 C 0 0 0 0 0 0 -0.3808 1.7718 0.0019 C 0 0 0 0 0 0 0.9281 2.0845 0.0024 N 0 0 0 0 0 0 1.8335 1.0863 0.0013 C 0 0 0 0 0 0 3.2039 1.3971 0.0018 C 0 0 0 0 0 0 4.1936 0.3850 0.0007 C 0 0 0 0 0 0 5.5488 0.6446 0.0011 O 0 0 0 0 0 0 5.9809 1.9964 0.0027 C 0 0 0 0 0 0 -2.1812 0.1511 -0.0002 N 0 0 0 0 0 0 -3.2917 1.0863 0.0005 C 0 0 0 0 0 0 -4.6190 0.3626 -0.0001 C 0 0 0 0 0 0 -5.2335 0.0141 -1.2203 C 0 0 0 0 0 0 -6.4631 -0.6736 -1.2209 C 0 0 0 0 0 0 -7.0777 -1.0189 -0.0014 C 0 0 0 0 0 0 -6.4610 -0.6796 1.2187 C 0 0 0 0 0 0 -5.2314 0.0081 1.2193 C 0 0 0 0 0 0 3.8811 -3.5561 0.8868 H 0 0 0 0 0 0 3.8812 -3.5539 -0.8948 H 0 0 0 0 0 0 5.3599 -3.8932 -0.0043 H 0 0 0 0 0 0 2.0928 -2.3238 -0.0026 H 0 0 0 0 0 0 -0.2371 -1.6297 -0.0021 H 0 0 0 0 0 0 -1.0563 2.6146 0.0028 H 0 0 0 0 0 0 3.4639 2.4414 0.0031 H 0 0 0 0 0 0 5.6373 2.5253 -0.8873 H 0 0 0 0 0 0 5.6373 2.5233 0.8937 H 0 0 0 0 0 0 7.0704 2.0249 0.0028 H 0 0 0 0 0 0 -2.4679 -0.8190 -0.0014 H 0 0 0 0 0 0 -3.2344 1.7314 0.8789 H 0 0 0 0 0 0 -3.2343 1.7330 -0.8768 H 0 0 0 0 0 0 -4.7603 0.2723 -2.1568 H 0 0 0 0 0 0 -6.9336 -0.9374 -2.1570 H 0 0 0 0 0 0 -8.0206 -1.5464 -0.0019 H 0 0 0 0 0 0 -6.9299 -0.9480 2.1543 H 0 0 0 0 0 0 -4.7566 0.2617 2.1562 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 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 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 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 M END > ZINC03834030 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -11.4561 > 0.000113934 > 1 $$$$ ZINC03834029 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.3943 3.3454 -0.0004 C 0 0 0 0 0 0 4.8051 1.9869 -0.0002 O 0 0 0 0 0 0 3.8399 1.0028 0.0001 C 0 0 0 0 0 0 2.4497 1.2705 0.0001 C 0 0 0 0 0 0 1.5218 0.2111 0.0003 C 0 0 0 0 0 0 0.1380 0.4765 0.0003 C 0 0 0 0 0 0 -0.7566 -0.6082 0.0006 C 0 0 0 0 0 0 -0.2276 -1.9123 0.0009 C 0 0 0 0 0 0 1.0956 -2.1716 0.0009 N 0 0 0 0 0 0 1.9610 -1.1366 0.0006 C 0 0 0 0 0 0 3.3432 -1.3900 0.0006 C 0 0 0 0 0 0 4.2896 -0.3373 0.0003 C 0 0 0 0 0 0 5.6544 -0.5399 0.0003 O 0 0 0 0 0 0 6.1426 -1.8724 0.0004 C 0 0 0 0 0 0 -2.1921 -0.3858 0.0006 C 0 0 0 0 0 0 -3.3969 -0.1867 0.0004 C 0 0 0 0 0 0 -4.8329 0.0369 0.0001 C 0 0 0 0 0 0 -5.7189 -1.0600 -0.0006 C 0 0 0 0 0 0 -7.1113 -0.8432 -0.0010 C 0 0 0 0 0 0 -7.6200 0.4705 -0.0006 C 0 0 0 0 0 0 -6.7362 1.5676 0.0002 C 0 0 0 0 0 0 -5.3438 1.3511 0.0005 C 0 0 0 0 0 0 5.2761 3.9861 -0.0006 H 0 0 0 0 0 0 3.8127 3.5861 -0.8912 H 0 0 0 0 0 0 3.8128 3.5864 0.8903 H 0 0 0 0 0 0 2.0771 2.2818 -0.0001 H 0 0 0 0 0 0 -0.2333 1.4906 0.0001 H 0 0 0 0 0 0 -0.8803 -2.7739 0.0011 H 0 0 0 0 0 0 3.6462 -2.4226 0.0008 H 0 0 0 0 0 0 5.8214 -2.4141 0.8910 H 0 0 0 0 0 0 5.8212 -2.4144 -0.8900 H 0 0 0 0 0 0 7.2323 -1.8555 0.0003 H 0 0 0 0 0 0 -5.3334 -2.0695 -0.0009 H 0 0 0 0 0 0 -7.7881 -1.6852 -0.0015 H 0 0 0 0 0 0 -8.6880 0.6365 -0.0008 H 0 0 0 0 0 0 -7.1255 2.5753 0.0005 H 0 0 0 0 0 0 -4.6698 2.1957 0.0011 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 27 1 0 0 0 7 8 1 0 0 0 7 15 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 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 15 16 3 0 0 0 16 17 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 33 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 21 2 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 21 36 1 0 0 0 22 37 1 0 0 0 M END > ZINC03834029 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -11.8314 > 0.000151791 > 1 $$$$ ZINC03832228 3D Structure written by MMmdl. 43 45 0 0 1 0 999 V2000 -8.4881 1.6319 -0.0004 C 0 0 0 0 0 0 -8.0013 0.2980 0.0004 O 0 0 0 0 0 0 -6.6375 0.1043 0.0001 C 0 0 0 0 0 0 -6.1818 -1.2273 0.0010 C 0 0 0 0 0 0 -4.8045 -1.5188 0.0008 C 0 0 0 0 0 0 -3.8474 -0.4825 -0.0004 C 0 0 0 0 0 0 -4.3029 0.8559 -0.0012 C 0 0 0 0 0 0 -5.6812 1.1483 -0.0010 C 0 0 0 0 0 0 -2.4171 -0.8425 -0.0004 C 0 0 0 0 0 0 -1.3764 0.0148 -0.0005 C 0 0 0 0 0 0 0.0537 -0.3465 -0.0007 C 0 0 0 0 0 0 1.0233 0.6755 -0.0002 C 0 0 0 0 0 0 2.3892 0.3331 -0.0003 C 0 0 0 0 0 0 3.3765 1.3377 0.0002 C 0 0 0 0 0 0 4.7490 0.9904 0.0000 C 0 0 0 0 0 0 5.1208 -0.3733 -0.0006 C 0 0 0 0 0 0 4.1150 -1.3695 -0.0010 C 0 0 0 0 0 0 2.7501 -1.0356 -0.0009 C 0 0 0 0 0 0 1.8249 -2.0151 -0.0013 N 0 0 0 0 0 0 0.5203 -1.6796 -0.0012 C 0 0 0 0 0 0 6.4716 -0.6545 -0.0007 O 0 0 0 0 0 0 6.8818 -2.0131 -0.0015 C 0 0 0 0 0 0 5.7694 1.9172 0.0005 O 0 0 0 0 0 0 5.4378 3.2972 0.0011 C 0 0 0 0 0 0 -8.1657 2.1743 0.8894 H 0 0 0 0 0 0 -8.1664 2.1730 -0.8912 H 0 0 0 0 0 0 -9.5779 1.6169 0.0000 H 0 0 0 0 0 0 -6.8998 -2.0341 0.0019 H 0 0 0 0 0 0 -4.4888 -2.5518 0.0015 H 0 0 0 0 0 0 -3.6092 1.6814 -0.0022 H 0 0 0 0 0 0 -5.9785 2.1854 -0.0018 H 0 0 0 0 0 0 -2.2234 -1.9040 -0.0005 H 0 0 0 0 0 0 -1.5760 1.0748 -0.0004 H 0 0 0 0 0 0 0.7222 1.7123 0.0003 H 0 0 0 0 0 0 3.0632 2.3688 0.0006 H 0 0 0 0 0 0 4.3574 -2.4180 -0.0015 H 0 0 0 0 0 0 -0.1615 -2.5162 -0.0016 H 0 0 0 0 0 0 6.5298 -2.5359 0.8888 H 0 0 0 0 0 0 6.5297 -2.5349 -0.8922 H 0 0 0 0 0 0 7.9707 -2.0592 -0.0015 H 0 0 0 0 0 0 4.8711 3.5708 0.8920 H 0 0 0 0 0 0 6.3551 3.8858 0.0014 H 0 0 0 0 0 0 4.8711 3.5716 -0.8895 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 32 1 0 0 0 10 11 1 0 0 0 10 33 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 35 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 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 22 38 1 0 0 0 22 39 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 M END > ZINC03832228 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -8.14613 > 0.000117454 > 1 $$$$ ZINC03832256 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 8.7007 0.3752 0.1457 C 0 0 0 0 0 0 7.7772 -0.7033 0.1491 O 0 0 0 0 0 0 6.4435 -0.4169 -0.0437 C 0 0 0 0 0 0 5.5507 -1.5068 -0.0408 C 0 0 0 0 0 0 4.1695 -1.3102 -0.2299 C 0 0 0 0 0 0 3.6611 -0.0108 -0.4260 C 0 0 0 0 0 0 4.5449 1.0870 -0.4296 C 0 0 0 0 0 0 5.9265 0.8880 -0.2404 C 0 0 0 0 0 0 2.1733 0.2052 -0.6237 C 0 0 0 0 0 0 1.4423 0.4161 0.7099 C 0 0 0 0 0 0 -0.0473 0.6336 0.5203 C 0 0 0 0 0 0 -0.9308 -0.4577 0.4322 C 0 0 0 0 0 0 -2.3039 -0.2024 0.2527 C 0 0 0 0 0 0 -3.2196 -1.2681 0.1590 C 0 0 0 0 0 0 -4.5999 -1.0105 -0.0221 C 0 0 0 0 0 0 -5.0520 0.3260 -0.1080 C 0 0 0 0 0 0 -4.1180 1.3853 -0.0117 C 0 0 0 0 0 0 -2.7456 1.1414 0.1682 C 0 0 0 0 0 0 -1.8906 2.1812 0.2542 N 0 0 0 0 0 0 -0.5792 1.9333 0.4270 C 0 0 0 0 0 0 -6.4069 0.5188 -0.2846 O 0 0 0 0 0 0 -6.8971 1.8476 -0.3728 C 0 0 0 0 0 0 -5.5530 -2.0013 -0.1223 O 0 0 0 0 0 0 -5.1398 -3.3564 -0.0371 C 0 0 0 0 0 0 9.7066 -0.0124 0.3066 H 0 0 0 0 0 0 8.6985 0.8988 -0.8112 H 0 0 0 0 0 0 8.4886 1.0839 0.9473 H 0 0 0 0 0 0 5.9341 -2.5055 0.1087 H 0 0 0 0 0 0 3.5049 -2.1618 -0.2223 H 0 0 0 0 0 0 4.1673 2.0885 -0.5768 H 0 0 0 0 0 0 6.5693 1.7545 -0.2503 H 0 0 0 0 0 0 2.0214 1.0658 -1.2766 H 0 0 0 0 0 0 1.7561 -0.6540 -1.1507 H 0 0 0 0 0 0 1.5979 -0.4451 1.3614 H 0 0 0 0 0 0 1.8670 1.2735 1.2346 H 0 0 0 0 0 0 -0.5605 -1.4699 0.4998 H 0 0 0 0 0 0 -2.8453 -2.2762 0.2281 H 0 0 0 0 0 0 -4.4225 2.4155 -0.0724 H 0 0 0 0 0 0 0.0640 2.7995 0.4885 H 0 0 0 0 0 0 -6.6925 2.4090 0.5397 H 0 0 0 0 0 0 -6.4690 2.3741 -1.2268 H 0 0 0 0 0 0 -7.9781 1.8230 -0.5091 H 0 0 0 0 0 0 -4.4490 -3.6140 -0.8410 H 0 0 0 0 0 0 -4.6747 -3.5718 0.9257 H 0 0 0 0 0 0 -6.0117 -4.0033 -0.1330 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 30 1 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 32 1 0 0 0 9 33 1 0 0 0 10 11 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 37 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 38 1 0 0 0 18 19 2 0 0 0 19 20 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 M END > ZINC03832256 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -13.7041 > 7.45112e-05 > 1 $$$$ ZINC03832251 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 -5.6766 1.7174 -0.0953 C 0 0 0 0 0 0 -5.5140 0.6710 -1.0240 C 0 0 0 0 0 0 -4.3508 -0.1230 -0.9964 C 0 0 0 0 0 0 -3.3461 0.1281 -0.0359 C 0 0 0 0 0 0 -3.5095 1.1804 0.8894 C 0 0 0 0 0 0 -4.6740 1.9723 0.8606 C 0 0 0 0 0 0 -2.1741 -0.6546 0.0011 N 0 0 0 0 0 0 -2.2401 -1.9995 0.0243 C 0 0 0 0 0 0 -1.0748 -2.6414 0.0753 N 0 0 0 0 0 0 -0.1696 -1.5885 0.0920 C 0 0 0 0 0 0 -0.8291 -0.3233 0.0488 C 0 0 0 0 0 0 -0.1126 0.8858 0.0561 C 0 0 0 0 0 0 1.2952 0.8472 0.1102 C 0 0 0 0 0 0 1.9802 -0.3960 0.1564 C 0 0 0 0 0 0 1.2391 -1.5967 0.1462 C 0 0 0 0 0 0 3.3498 -0.5228 0.2107 O 0 0 0 0 0 0 4.1383 0.6585 0.2423 C 0 0 0 0 0 0 5.6006 0.2750 0.3146 C 0 0 2 0 0 0 6.7009 1.2617 0.0214 C 0 0 0 0 0 0 6.3119 0.2680 -0.9334 O 0 0 0 0 0 0 -6.5695 2.3260 -0.1175 H 0 0 0 0 0 0 -6.2808 0.4791 -1.7607 H 0 0 0 0 0 0 -4.2322 -0.9149 -1.7219 H 0 0 0 0 0 0 -2.7463 1.3788 1.6281 H 0 0 0 0 0 0 -4.7981 2.7751 1.5729 H 0 0 0 0 0 0 -3.1791 -2.5360 0.0119 H 0 0 0 0 0 0 -0.6387 1.8267 0.0120 H 0 0 0 0 0 0 1.8287 1.7861 0.1098 H 0 0 0 0 0 0 1.7531 -2.5439 0.1776 H 0 0 0 0 0 0 3.9683 1.2704 -0.6450 H 0 0 0 0 0 0 3.8921 1.2487 1.1261 H 0 0 0 0 0 0 5.8440 -0.5467 0.9854 H 0 0 0 0 0 0 6.4414 2.2813 -0.2562 H 0 0 0 0 0 0 7.6829 1.1041 0.4626 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC03832251 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 18_S_20_17_19_32 > 19.0608 > 0.000112775 > 1 $$$$ ZINC04628820 3D Structure written by MMmdl. 34 37 0 0 1 0 999 V2000 5.6709 -1.7335 0.0120 C 0 0 0 0 0 0 5.5898 -0.5875 -0.8029 C 0 0 0 0 0 0 4.4294 0.2108 -0.7850 C 0 0 0 0 0 0 3.3457 -0.1359 0.0519 C 0 0 0 0 0 0 3.4279 -1.2873 0.8629 C 0 0 0 0 0 0 4.5896 -2.0834 0.8440 C 0 0 0 0 0 0 2.1755 0.6501 0.0772 N 0 0 0 0 0 0 2.2407 1.9832 0.2578 C 0 0 0 0 0 0 1.0759 2.6276 0.2811 N 0 0 0 0 0 0 0.1714 1.5887 0.1054 C 0 0 0 0 0 0 0.8311 0.3297 -0.0257 C 0 0 0 0 0 0 0.1154 -0.8650 -0.2151 C 0 0 0 0 0 0 -1.2920 -0.8182 -0.2735 C 0 0 0 0 0 0 -1.9774 0.4190 -0.1442 C 0 0 0 0 0 0 -1.2369 1.6054 0.0431 C 0 0 0 0 0 0 -3.3465 0.5529 -0.1895 O 0 0 0 0 0 0 -4.1336 -0.6098 -0.4063 C 0 0 0 0 0 0 -5.5955 -0.2190 -0.4341 C 0 0 1 0 0 0 -6.6977 -1.2382 -0.3051 C 0 0 0 0 0 0 -6.3191 -0.4014 0.7934 O 0 0 0 0 0 0 6.5618 -2.3453 -0.0025 H 0 0 0 0 0 0 6.4173 -0.3222 -1.4450 H 0 0 0 0 0 0 4.3745 1.0807 -1.4235 H 0 0 0 0 0 0 2.6039 -1.5591 1.5071 H 0 0 0 0 0 0 4.6513 -2.9624 1.4693 H 0 0 0 0 0 0 3.1778 2.5076 0.3855 H 0 0 0 0 0 0 0.6423 -1.8008 -0.3178 H 0 0 0 0 0 0 -1.8248 -1.7465 -0.4175 H 0 0 0 0 0 0 -1.7511 2.5476 0.1442 H 0 0 0 0 0 0 -3.8783 -1.0603 -1.3664 H 0 0 0 0 0 0 -3.9717 -1.3484 0.3804 H 0 0 0 0 0 0 -5.8331 0.6952 -0.9747 H 0 0 0 0 0 0 -7.6754 -1.0148 -0.7271 H 0 0 0 0 0 0 -6.4399 -2.2883 -0.1833 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 21 1 0 0 0 2 3 2 0 0 0 2 22 1 0 0 0 3 4 1 0 0 0 3 23 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 25 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 26 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 13 14 2 0 0 0 13 28 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 30 1 0 0 0 17 31 1 0 0 0 18 20 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 M END > ZINC04628820 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 18_R_20_17_19_32 > 19.0354 > 0.000110671 > 1 $$$$ ZINC03834050 3D Structure written by MMmdl. 36 39 0 0 1 0 999 V2000 -4.1406 -1.3113 -0.2231 C 0 0 0 0 0 0 -3.2145 -2.3297 0.0979 C 0 0 0 0 0 0 -1.8553 -1.9766 0.1326 C 0 0 0 0 0 0 -1.4141 -0.6913 -0.1327 C 0 0 0 0 0 0 -2.3250 0.3323 -0.4536 C 0 0 0 0 0 0 -3.6999 0.0074 -0.4963 C 0 0 0 0 0 0 -5.0505 1.4367 -0.9513 Br 0 0 0 0 0 0 0.0413 -0.6933 -0.0058 C 0 0 0 0 0 0 0.8651 0.3662 -0.1845 C 0 0 0 0 0 0 2.2844 0.5628 -0.1078 C 0 0 0 0 0 0 3.0510 1.6819 -0.3032 C 0 0 0 0 0 0 4.4204 1.3338 -0.1008 C 0 0 0 0 0 0 4.4564 0.0078 0.2073 C 0 0 0 0 0 0 3.1603 -0.4531 0.2072 N 0 0 0 0 0 0 5.6629 -0.8088 0.5162 C 0 0 0 0 0 0 6.9479 -0.0326 0.1494 C 0 0 0 0 0 0 6.8605 1.4780 0.4871 C 0 0 0 0 0 0 5.6602 2.1837 -0.1895 C 0 0 0 0 0 0 0.3987 -2.0737 0.3514 C 0 0 0 0 0 0 1.5036 -2.5696 0.5646 O 0 0 0 0 0 0 -0.7450 -2.7710 0.4167 N 0 0 0 0 0 0 -5.1965 -1.5356 -0.2618 H 0 0 0 0 0 0 -3.5451 -3.3367 0.3071 H 0 0 0 0 0 0 -1.9928 1.3381 -0.6624 H 0 0 0 0 0 0 0.3595 1.2832 -0.4452 H 0 0 0 0 0 0 2.6680 2.6576 -0.5643 H 0 0 0 0 0 0 2.8585 -1.4076 0.4074 H 0 0 0 0 0 0 5.6686 -1.0391 1.5821 H 0 0 0 0 0 0 5.6292 -1.7623 -0.0119 H 0 0 0 0 0 0 7.1102 -0.1243 -0.9253 H 0 0 0 0 0 0 7.8136 -0.4905 0.6283 H 0 0 0 0 0 0 7.7884 1.9863 0.2240 H 0 0 0 0 0 0 6.7551 1.5762 1.5683 H 0 0 0 0 0 0 5.8742 2.3558 -1.2447 H 0 0 0 0 0 0 5.4765 3.1575 0.2651 H 0 0 0 0 0 0 -0.7967 -3.7510 0.6438 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 21 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 19 1 0 0 0 9 10 1 0 0 0 9 25 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 30 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 21 1 0 0 0 21 36 1 0 0 0 M END > ZINC03834050 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 11.9357 > 0.000147668 > 1 $$$$ ZINC03815538 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.6126 2.3686 0.0503 C 0 0 0 0 0 0 5.7205 1.5097 0.2652 C 0 0 0 0 0 0 5.5334 0.1162 0.4179 C 0 0 0 0 0 0 4.2170 -0.3699 0.3451 C 0 0 0 0 0 0 3.1324 0.4617 0.1310 C 0 0 0 0 0 0 3.2990 1.8506 -0.0188 C 0 0 0 0 0 0 1.9385 -0.3746 0.1163 C 0 0 0 0 0 0 0.6728 0.0571 -0.0710 C 0 0 0 0 0 0 -0.6193 -0.5631 -0.1038 C 0 0 0 0 0 0 -1.8571 -0.0115 -0.3202 C 0 0 0 0 0 0 -2.8150 -1.0711 -0.2281 C 0 0 0 0 0 0 -2.1378 -2.2235 0.0385 C 0 0 0 0 0 0 -0.8014 -1.9107 0.1031 N 0 0 0 0 0 0 -2.7138 -3.5845 0.2124 C 0 0 0 0 0 0 -4.2490 -3.5038 0.3670 C 0 0 0 0 0 0 -4.8946 -2.4489 -0.5671 C 0 0 0 0 0 0 -4.3135 -1.0274 -0.3723 C 0 0 0 0 0 0 -2.1227 1.4512 -0.6068 C 0 0 0 0 0 0 -1.8793 2.3606 0.6156 C 0 0 0 0 0 0 -1.2429 3.6825 0.1972 C 0 0 0 0 0 0 -1.9719 4.6968 0.2188 O 0 0 0 0 0 0 2.4115 -1.7435 0.3480 C 0 0 0 0 0 0 1.7763 -2.7960 0.4301 O 0 0 0 0 0 0 3.7469 -1.6793 0.4684 N 0 0 0 0 0 0 -0.0385 3.6528 -0.1426 O 0 5 0 0 0 0 4.7624 3.4331 -0.0595 H 0 0 0 0 0 0 6.7150 1.9274 0.3162 H 0 0 0 0 0 0 6.3716 -0.5430 0.5863 H 0 0 0 0 0 0 2.4478 2.5041 -0.1749 H 0 0 0 0 0 0 0.5965 1.1256 -0.2205 H 0 0 0 0 0 0 -0.0282 -2.5491 0.2816 H 0 0 0 0 0 0 -2.2685 -4.0824 1.0741 H 0 0 0 0 0 0 -2.4657 -4.1845 -0.6634 H 0 0 0 0 0 0 -4.4755 -3.2188 1.3951 H 0 0 0 0 0 0 -4.6954 -4.4863 0.2153 H 0 0 0 0 0 0 -5.9767 -2.4282 -0.4389 H 0 0 0 0 0 0 -4.7137 -2.7552 -1.5981 H 0 0 0 0 0 0 -4.5860 -0.3808 -1.2067 H 0 0 0 0 0 0 -4.7196 -0.5722 0.5314 H 0 0 0 0 0 0 -1.4780 1.7401 -1.4391 H 0 0 0 0 0 0 -3.1430 1.5860 -0.9621 H 0 0 0 0 0 0 -2.8017 2.5323 1.1687 H 0 0 0 0 0 0 -1.1821 1.8952 1.3111 H 0 0 0 0 0 0 4.3388 -2.4740 0.6368 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 24 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 29 1 0 0 0 7 8 2 0 0 0 7 22 1 0 0 0 8 9 1 0 0 0 8 30 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 17 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 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 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 2 0 0 0 20 25 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 44 1 0 0 0 M CHG 1 25 -1 M END > ZINC03815538 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -1.15878 > 7.44946e-05 > 1 $$$$ ZINC03815537 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 4.6915 -1.0783 -0.4215 C 0 0 0 0 0 0 4.0088 -2.2777 -0.1180 C 0 0 0 0 0 0 2.6071 -2.2201 -0.0516 C 0 0 0 0 0 0 1.8995 -1.0502 -0.2688 C 0 0 0 0 0 0 2.5665 0.1529 -0.5692 C 0 0 0 0 0 0 3.9782 0.1255 -0.6456 C 0 0 0 0 0 0 5.0006 1.8102 -1.0831 Br 0 0 0 0 0 0 0.4808 -1.3661 -0.1206 C 0 0 0 0 0 0 -0.5498 -0.4998 -0.2517 C 0 0 0 0 0 0 -1.9775 -0.6012 -0.1416 C 0 0 0 0 0 0 -2.9560 0.3503 -0.2956 C 0 0 0 0 0 0 -4.2132 -0.2904 -0.0569 C 0 0 0 0 0 0 -3.9684 -1.5981 0.2331 C 0 0 0 0 0 0 -2.6095 -1.7834 0.1708 N 0 0 0 0 0 0 -4.9708 -2.6522 0.5476 C 0 0 0 0 0 0 -6.3517 -2.0164 0.8236 C 0 0 0 0 0 0 -6.6712 -0.8332 -0.1250 C 0 0 0 0 0 0 -5.6042 0.2875 -0.0802 C 0 0 0 0 0 0 -2.7390 1.8067 -0.6451 C 0 0 0 0 0 0 -2.2588 2.6380 0.5592 C 0 0 0 0 0 0 -1.8913 4.0719 0.1752 C 0 0 0 0 0 0 -2.1794 4.4752 -0.9734 O 0 0 0 0 0 0 0.4298 -2.7997 0.1967 C 0 0 0 0 0 0 -0.5376 -3.5308 0.4067 O 0 0 0 0 0 0 1.6965 -3.2397 0.2235 N 0 0 0 0 0 0 -1.3132 4.7467 1.0532 O 0 5 0 0 0 0 5.7694 -1.0720 -0.4848 H 0 0 0 0 0 0 4.5479 -3.1973 0.0543 H 0 0 0 0 0 0 2.0224 1.0721 -0.7365 H 0 0 0 0 0 0 -0.2513 0.5117 -0.4847 H 0 0 0 0 0 0 -2.1055 -2.6528 0.3383 H 0 0 0 0 0 0 -4.6471 -3.2476 1.4016 H 0 0 0 0 0 0 -5.0447 -3.3309 -0.3025 H 0 0 0 0 0 0 -6.3547 -1.6322 1.8444 H 0 0 0 0 0 0 -7.1325 -2.7754 0.7789 H 0 0 0 0 0 0 -7.6549 -0.4169 0.0920 H 0 0 0 0 0 0 -6.7200 -1.2199 -1.1435 H 0 0 0 0 0 0 -5.7129 0.9584 -0.9327 H 0 0 0 0 0 0 -5.7262 0.8924 0.8187 H 0 0 0 0 0 0 -2.0121 1.8692 -1.4557 H 0 0 0 0 0 0 -3.6617 2.2325 -1.0384 H 0 0 0 0 0 0 -3.0277 2.6707 1.3296 H 0 0 0 0 0 0 -1.3770 2.1822 1.0070 H 0 0 0 0 0 0 1.9580 -4.1911 0.4203 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 25 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 29 1 0 0 0 6 7 1 0 0 0 8 9 2 0 0 0 8 23 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 14 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 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 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 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 2 0 0 0 21 26 1 0 0 0 23 24 2 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 M CHG 1 26 -1 M END > ZINC03815537 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -4.3201 > 5.14386e-05 > 1 $$$$ ZINC03815532 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -5.4676 0.9731 -0.0080 C 0 0 0 0 0 0 -4.7495 2.1393 -0.3471 C 0 0 0 0 0 0 -3.3495 2.0541 -0.3408 C 0 0 0 0 0 0 -2.6677 0.8887 -0.0312 C 0 0 0 0 0 0 -3.3772 -0.2819 0.3081 C 0 0 0 0 0 0 -4.7975 -0.2341 0.3264 C 0 0 0 0 0 0 -5.6017 -1.4478 0.7090 C 0 0 0 0 0 0 -6.8516 -1.3631 0.7003 O 0 0 0 0 0 0 -1.2330 1.1891 -0.1159 C 0 0 0 0 0 0 -0.2039 0.3300 0.0981 C 0 0 0 0 0 0 1.2335 0.4550 0.0978 C 0 0 0 0 0 0 2.2473 -0.4586 0.2947 C 0 0 0 0 0 0 3.4867 0.2603 0.2210 C 0 0 0 0 0 0 3.2004 1.5667 -0.0283 C 0 0 0 0 0 0 1.8377 1.6722 -0.1168 N 0 0 0 0 0 0 4.1640 2.6863 -0.2019 C 0 0 0 0 0 0 5.5679 2.2658 0.2836 C 0 0 0 0 0 0 5.9265 0.8143 -0.1198 C 0 0 0 0 0 0 4.9036 -0.2331 0.3820 C 0 0 0 0 0 0 2.0896 -1.9439 0.5681 C 0 0 0 0 0 0 2.1740 -2.8477 -0.6864 C 0 0 0 0 0 0 3.5938 -3.2974 -1.0435 C 0 0 0 0 0 0 4.3316 -3.6988 -0.1145 O 0 0 0 0 0 0 -1.1634 2.6163 -0.4698 C 0 0 0 0 0 0 -0.1894 3.3559 -0.6187 O 0 0 0 0 0 0 -2.4206 3.0557 -0.6037 N 0 0 0 0 0 0 -5.0005 -2.4946 1.0331 O 0 5 0 0 0 0 3.9108 -3.2912 -2.2534 O 0 5 0 0 0 0 -6.5481 0.9890 0.0098 H 0 0 0 0 0 0 -5.2659 3.0548 -0.5901 H 0 0 0 0 0 0 -2.8682 -1.2007 0.5634 H 0 0 0 0 0 0 -0.5174 -0.6749 0.3373 H 0 0 0 0 0 0 1.3066 2.5182 -0.3198 H 0 0 0 0 0 0 4.2073 2.9479 -1.2594 H 0 0 0 0 0 0 3.8230 3.5732 0.3321 H 0 0 0 0 0 0 6.3189 2.9676 -0.0779 H 0 0 0 0 0 0 5.5883 2.3222 1.3723 H 0 0 0 0 0 0 5.9526 0.7612 -1.2090 H 0 0 0 0 0 0 6.9260 0.5464 0.2218 H 0 0 0 0 0 0 5.0412 -1.1673 -0.1587 H 0 0 0 0 0 0 5.0654 -0.4545 1.4365 H 0 0 0 0 0 0 1.1303 -2.1064 1.0561 H 0 0 0 0 0 0 2.8376 -2.2396 1.3043 H 0 0 0 0 0 0 1.6211 -3.7662 -0.4964 H 0 0 0 0 0 0 1.6989 -2.3707 -1.5431 H 0 0 0 0 0 0 -2.6714 3.9991 -0.8402 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 26 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 9 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 27 1 0 0 0 9 10 2 0 0 0 9 24 1 0 0 0 10 11 1 0 0 0 10 32 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 20 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 17 37 1 0 0 0 18 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 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 28 1 0 0 0 24 25 2 0 0 0 24 26 1 0 0 0 26 46 1 0 0 0 M CHG 2 27 -1 28 -1 M END > ZINC03815532 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > 25.8405 > 8.65096e-05 > 1 $$$$ ZINC03815527 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -4.5738 -1.0872 0.1682 C 0 0 0 0 0 0 -3.9382 -2.3439 0.3489 C 0 0 0 0 0 0 -2.5518 -2.4063 0.1084 C 0 0 0 0 0 0 -1.8426 -1.3068 -0.3307 C 0 0 0 0 0 0 -2.4609 -0.0726 -0.5628 C 0 0 0 0 0 0 -3.8306 0.0428 -0.2636 C 0 0 0 0 0 0 -4.6215 1.6518 -0.3444 S 0 0 0 0 0 0 -5.6551 1.5816 -1.3884 O 0 0 0 0 0 0 -4.9865 2.0726 1.0156 O 0 0 0 0 0 0 -3.4101 2.7120 -0.9140 N 0 0 0 0 0 0 -0.4377 -1.6496 -0.3211 C 0 0 0 0 0 0 0.5545 -0.7579 -0.5007 C 0 0 0 0 0 0 1.9721 -0.7579 -0.3680 C 0 0 0 0 0 0 2.8309 0.3111 -0.3333 C 0 0 0 0 0 0 4.1408 -0.2238 -0.1133 C 0 0 0 0 0 0 4.0303 -1.5799 -0.0067 C 0 0 0 0 0 0 2.7008 -1.9013 -0.1431 N 0 0 0 0 0 0 5.1270 -2.5523 0.2519 C 0 0 0 0 0 0 6.5033 -1.8723 0.0778 C 0 0 0 0 0 0 6.5358 -0.4273 0.6366 C 0 0 0 0 0 0 5.4607 0.4917 0.0079 C 0 0 0 0 0 0 2.4381 1.7737 -0.4971 C 0 0 0 0 0 0 1.4175 2.2892 0.5579 C 0 0 0 0 0 0 0.1793 2.9385 -0.0748 C 0 0 0 0 0 0 -0.9514 2.5908 0.3422 O 0 0 0 0 0 0 -0.3683 -3.0523 0.0875 C 0 0 0 0 0 0 0.6163 -3.7825 0.2097 O 0 0 0 0 0 0 -1.6359 -3.4469 0.3167 N 0 0 0 0 0 0 0.3662 3.7758 -0.9804 O 0 5 0 0 0 0 -5.6237 -0.9622 0.3882 H 0 0 0 0 0 0 -4.4907 -3.1991 0.7080 H 0 0 0 0 0 0 -1.8847 0.7758 -0.8901 H 0 0 0 0 0 0 -3.7117 3.6746 -0.8188 H 0 0 0 0 0 0 -2.5225 2.6248 -0.3694 H 0 0 0 0 0 0 0.2056 0.2263 -0.7680 H 0 0 0 0 0 0 2.2787 -2.8228 -0.0605 H 0 0 0 0 0 0 5.0402 -3.4143 -0.4099 H 0 0 0 0 0 0 5.0309 -2.9254 1.2719 H 0 0 0 0 0 0 6.7291 -1.8215 -0.9880 H 0 0 0 0 0 0 7.2851 -2.4836 0.5285 H 0 0 0 0 0 0 7.5236 0.0154 0.5094 H 0 0 0 0 0 0 6.3585 -0.4770 1.7116 H 0 0 0 0 0 0 5.7648 0.8006 -0.9924 H 0 0 0 0 0 0 5.3346 1.3986 0.5999 H 0 0 0 0 0 0 3.3302 2.3968 -0.4666 H 0 0 0 0 0 0 2.0420 1.8861 -1.5078 H 0 0 0 0 0 0 1.0862 1.4818 1.2102 H 0 0 0 0 0 0 1.8904 3.0252 1.2059 H 0 0 0 0 0 0 -1.8926 -4.3647 0.6379 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 28 1 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 11 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 2 0 0 0 7 10 1 0 0 0 10 33 1 0 0 0 10 34 1 0 0 0 11 12 2 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 22 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 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 41 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 21 44 1 0 0 0 22 23 1 0 0 0 22 45 1 0 0 0 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 2 0 0 0 24 29 1 0 0 0 26 27 2 0 0 0 26 28 1 0 0 0 28 49 1 0 0 0 M CHG 1 29 -1 M END > ZINC03815527 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -43.0649 > 0.000113722 > 1 $$$$ ZINC03815484 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 2.9315 3.0331 -0.0391 C 0 0 0 0 0 0 4.2679 2.6011 -0.2353 C 0 0 0 0 0 0 4.5696 1.2253 -0.3627 C 0 0 0 0 0 0 3.4978 0.3199 -0.2843 C 0 0 0 0 0 0 2.1925 0.7341 -0.0885 C 0 0 0 0 0 0 1.8733 2.0986 0.0361 C 0 0 0 0 0 0 1.3561 -0.4595 -0.0614 C 0 0 0 0 0 0 0.0174 -0.4846 0.1141 C 0 0 0 0 0 0 -0.9842 -1.5095 0.1560 C 0 0 0 0 0 0 -2.3369 -1.4140 0.3553 C 0 0 0 0 0 0 -2.8661 -2.7398 0.2844 C 0 0 0 0 0 0 -1.8348 -3.6073 0.0534 C 0 0 0 0 0 0 -0.6929 -2.8423 -0.0206 N 0 0 0 0 0 0 -3.1030 -0.1343 0.6092 C 0 0 0 0 0 0 -3.1642 0.7907 -0.6248 C 0 0 0 0 0 0 -3.0021 2.2541 -0.2240 C 0 0 0 0 0 0 -4.0216 2.9739 -0.2752 O 0 0 0 0 0 0 2.2706 -1.5878 -0.2657 C 0 0 0 0 0 0 2.0325 -2.7949 -0.3283 O 0 0 0 0 0 0 3.5047 -1.0732 -0.3842 N 0 0 0 0 0 0 -1.8607 2.6245 0.1315 O 0 5 0 0 0 0 2.7076 4.0864 0.0516 H 0 0 0 0 0 0 5.0603 3.3326 -0.2914 H 0 0 0 0 0 0 5.5840 0.8896 -0.5166 H 0 0 0 0 0 0 0.8488 2.4243 0.1783 H 0 0 0 0 0 0 -0.4213 0.4954 0.2440 H 0 0 0 0 0 0 -3.9030 -3.0211 0.3948 H 0 0 0 0 0 0 -1.8059 -4.6801 -0.0645 H 0 0 0 0 0 0 0.2557 -3.1775 -0.1838 H 0 0 0 0 0 0 -4.1142 -0.3686 0.9396 H 0 0 0 0 0 0 -2.6232 0.3707 1.4499 H 0 0 0 0 0 0 -2.3486 0.5731 -1.3133 H 0 0 0 0 0 0 -4.0884 0.6433 -1.1820 H 0 0 0 0 0 0 4.3342 -1.6204 -0.5357 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 20 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 25 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 8 26 1 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 14 1 0 0 0 11 12 2 0 0 0 11 27 1 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 30 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 16 21 1 0 0 0 18 19 2 0 0 0 18 20 1 0 0 0 20 34 1 0 0 0 M CHG 1 21 -1 M END > ZINC03815484 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -3.04397 > 9.00795e-05 > 1 $$$$ ZINC03834038 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -1.6966 1.8989 0.7863 C 0 0 0 0 0 0 -1.5194 0.4362 0.4694 C 0 0 0 0 0 0 -2.5684 -0.5348 0.3536 C 0 0 0 0 0 0 -1.9825 -1.7319 0.0490 C 0 0 0 0 0 0 -0.6277 -1.5167 -0.0199 N 0 0 0 0 0 0 -0.3277 -0.1998 0.2295 C 0 0 0 0 0 0 1.0191 0.2980 0.2102 C 0 0 0 0 0 0 2.2367 -0.2514 -0.0076 C 0 0 0 0 0 0 3.5186 0.4488 0.0141 C 0 0 0 0 0 0 3.8447 1.7972 0.2496 C 0 0 0 0 0 0 5.2084 2.1687 0.1983 C 0 0 0 0 0 0 6.2109 1.2065 -0.0825 C 0 0 0 0 0 0 5.8670 -0.1443 -0.3172 C 0 0 0 0 0 0 4.5048 -0.4830 -0.2596 C 0 0 0 0 0 0 3.8955 -1.7231 -0.4489 N 0 0 0 0 0 0 2.5632 -1.6512 -0.3131 C 0 0 0 0 0 0 1.8231 -2.6256 -0.4359 O 0 0 0 0 0 0 -4.0520 -0.2957 0.5267 C 0 0 0 0 0 0 -4.6791 0.4269 -0.6801 C 0 0 0 0 0 0 -6.1611 0.7457 -0.4737 C 0 0 0 0 0 0 -6.7357 0.2919 0.5409 O 0 0 0 0 0 0 -6.7008 1.4518 -1.3520 O 0 5 0 0 0 0 -1.0392 2.1948 1.6030 H 0 0 0 0 0 0 -1.4633 2.5016 -0.0909 H 0 0 0 0 0 0 -2.7229 2.1161 1.0820 H 0 0 0 0 0 0 -2.4114 -2.7076 -0.1265 H 0 0 0 0 0 0 0.0778 -2.2208 -0.2323 H 0 0 0 0 0 0 1.0435 1.3566 0.4144 H 0 0 0 0 0 0 3.0784 2.5282 0.4624 H 0 0 0 0 0 0 5.4867 3.1978 0.3747 H 0 0 0 0 0 0 7.2474 1.5089 -0.1181 H 0 0 0 0 0 0 6.6248 -0.8832 -0.5324 H 0 0 0 0 0 0 4.3952 -2.5698 -0.6628 H 0 0 0 0 0 0 -4.5556 -1.2506 0.6820 H 0 0 0 0 0 0 -4.2168 0.2823 1.4364 H 0 0 0 0 0 0 -4.1618 1.3658 -0.8712 H 0 0 0 0 0 0 -4.5813 -0.1805 -1.5786 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 18 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 16 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 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 M CHG 1 22 -1 M END > ZINC03834038 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -5.12692 > 6.35862e-05 > 1 $$$$ ZINC03815485 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 4.3315 2.6245 0.3543 C 0 0 0 0 0 0 2.8553 2.3680 0.2264 C 0 0 0 0 0 0 1.8829 3.3080 0.0121 C 0 0 0 0 0 0 0.6805 2.6436 -0.0453 N 0 0 0 0 0 0 0.8647 1.2942 0.1247 C 0 0 0 0 0 0 2.2074 1.0923 0.3071 C 0 0 0 0 0 0 2.8552 -0.2547 0.5522 C 0 0 0 0 0 0 2.8477 -1.1641 -0.6941 C 0 0 0 0 0 0 2.5905 -2.6181 -0.3100 C 0 0 0 0 0 0 3.5594 -3.4037 -0.3762 O 0 0 0 0 0 0 -0.2162 0.3527 0.0933 C 0 0 0 0 0 0 -1.5550 0.4358 -0.0614 C 0 0 0 0 0 0 -2.4841 -0.6872 -0.0829 C 0 0 0 0 0 0 -2.2728 -2.0737 0.0280 C 0 0 0 0 0 0 -3.4032 -2.9203 -0.0359 C 0 0 0 0 0 0 -4.7038 -2.3818 -0.2076 C 0 0 0 0 0 0 -4.8968 -0.9855 -0.3214 C 0 0 0 0 0 0 -3.7552 -0.1688 -0.2548 C 0 0 0 0 0 0 -3.6524 1.2211 -0.3458 N 0 0 0 0 0 0 -2.3795 1.6348 -0.2443 C 0 0 0 0 0 0 -2.0469 2.8196 -0.3044 O 0 0 0 0 0 0 1.4288 -2.9154 0.0489 O 0 5 0 0 0 0 4.8813 1.9897 -0.3411 H 0 0 0 0 0 0 4.5680 3.6652 0.1347 H 0 0 0 0 0 0 4.6648 2.3962 1.3665 H 0 0 0 0 0 0 1.9332 4.3800 -0.1069 H 0 0 0 0 0 0 -0.2386 3.0571 -0.1942 H 0 0 0 0 0 0 3.8783 -0.1239 0.9011 H 0 0 0 0 0 0 2.3197 -0.7259 1.3786 H 0 0 0 0 0 0 2.0428 -0.8837 -1.3724 H 0 0 0 0 0 0 3.7756 -1.0698 -1.2566 H 0 0 0 0 0 0 0.1447 -0.6604 0.2088 H 0 0 0 0 0 0 -1.2754 -2.4810 0.1513 H 0 0 0 0 0 0 -3.2627 -3.9888 0.0444 H 0 0 0 0 0 0 -5.5528 -3.0475 -0.2554 H 0 0 0 0 0 0 -5.8835 -0.5689 -0.4567 H 0 0 0 0 0 0 -4.4377 1.8338 -0.4809 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 27 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 28 1 0 0 0 7 29 1 0 0 0 8 9 1 0 0 0 8 30 1 0 0 0 8 31 1 0 0 0 9 10 2 0 0 0 9 22 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 M CHG 1 22 -1 M END > ZINC03815485 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -6.26682 > 0.000120944 > 1 $$$$ ZINC03834032 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.4833 2.1951 -0.6985 C 0 0 0 0 0 0 1.3583 0.7167 -0.4349 C 0 0 0 0 0 0 2.4425 -0.2189 -0.3719 C 0 0 0 0 0 0 1.9114 -1.4491 -0.0937 C 0 0 0 0 0 0 0.5495 -1.2835 -0.0074 N 0 0 0 0 0 0 0.1942 0.0266 -0.2132 C 0 0 0 0 0 0 -1.1726 0.4651 -0.1722 C 0 0 0 0 0 0 -2.3631 -0.1414 0.0450 C 0 0 0 0 0 0 -3.6744 0.5024 0.0464 C 0 0 0 0 0 0 -4.0610 1.8393 -0.1623 C 0 0 0 0 0 0 -5.4390 2.1500 -0.0930 C 0 0 0 0 0 0 -6.3961 1.1403 0.1791 C 0 0 0 0 0 0 -5.9917 -0.1981 0.3867 C 0 0 0 0 0 0 -4.6167 -0.4760 0.3116 C 0 0 0 0 0 0 -3.9524 -1.6915 0.4734 N 0 0 0 0 0 0 -2.6259 -1.5596 0.3271 C 0 0 0 0 0 0 -1.8442 -2.5042 0.4232 O 0 0 0 0 0 0 2.5568 -2.7790 0.1040 C 0 0 0 0 0 0 3.9120 0.0881 -0.5650 C 0 0 0 0 0 0 4.5951 0.5370 0.7397 C 0 0 0 0 0 0 6.0759 0.8712 0.5487 C 0 0 0 0 0 0 6.5865 0.7097 -0.5822 O 0 0 0 0 0 0 6.6814 1.2899 1.5584 O 0 5 0 0 0 0 0.8178 2.7593 -0.0464 H 0 0 0 0 0 0 2.5013 2.5376 -0.5115 H 0 0 0 0 0 0 1.2324 2.4141 -1.7357 H 0 0 0 0 0 0 -0.1293 -2.0171 0.1907 H 0 0 0 0 0 0 -1.2461 1.5242 -0.3600 H 0 0 0 0 0 0 -3.3291 2.6065 -0.3685 H 0 0 0 0 0 0 -5.7633 3.1689 -0.2487 H 0 0 0 0 0 0 -7.4444 1.3966 0.2287 H 0 0 0 0 0 0 -6.7147 -0.9730 0.5950 H 0 0 0 0 0 0 -4.4129 -2.5630 0.6754 H 0 0 0 0 0 0 3.4718 -2.6751 0.6884 H 0 0 0 0 0 0 1.8983 -3.4688 0.6313 H 0 0 0 0 0 0 2.8228 -3.2223 -0.8554 H 0 0 0 0 0 0 4.4158 -0.7954 -0.9582 H 0 0 0 0 0 0 4.0228 0.8583 -1.3286 H 0 0 0 0 0 0 4.1000 1.4196 1.1416 H 0 0 0 0 0 0 4.5184 -0.2445 1.4941 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 19 1 0 0 0 4 5 1 0 0 0 4 18 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 28 1 0 0 0 8 16 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 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 19 38 1 0 0 0 20 21 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 M CHG 1 23 -1 M END > ZINC03834032 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -7.68899 > 0.000118685 > 1 $$$$ ZINC03815504 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -6.1995 -0.7755 -0.0028 C 0 0 0 0 0 0 -4.7672 -1.2336 -0.0366 C 0 0 0 0 0 0 -4.3265 -2.5020 -0.2984 C 0 0 0 0 0 0 -2.9543 -2.4723 -0.2391 N 0 0 0 0 0 0 -2.5033 -1.2089 0.0551 C 0 0 0 0 0 0 -3.6134 -0.4164 0.1967 C 0 0 0 0 0 0 -3.6123 1.0601 0.5311 C 0 0 0 0 0 0 -3.2706 1.9407 -0.6853 C 0 0 0 0 0 0 -3.1147 3.4168 -0.3177 C 0 0 0 0 0 0 -3.4392 3.7830 0.8335 O 0 0 0 0 0 0 -1.1066 -0.8944 0.1628 C 0 0 0 0 0 0 0.0415 -1.5997 0.0447 C 0 0 0 0 0 0 1.3976 -1.0753 0.1867 C 0 0 0 0 0 0 1.8790 0.2177 0.4677 C 0 0 0 0 0 0 3.2791 0.4004 0.5432 C 0 0 0 0 0 0 4.1629 -0.6880 0.3376 C 0 0 0 0 0 0 3.6654 -1.9798 0.0536 C 0 0 0 0 0 0 2.2707 -2.1311 -0.0126 C 0 0 0 0 0 0 1.5212 -3.2783 -0.2709 N 0 0 0 0 0 0 0.2035 -3.0297 -0.2500 C 0 0 0 0 0 0 -0.6460 -3.8978 -0.4480 O 0 0 0 0 0 0 4.0406 2.2245 0.9531 Br 0 0 0 0 0 0 -2.6592 4.1618 -1.2109 O 0 5 0 0 0 0 -6.3238 0.1049 -0.6342 H 0 0 0 0 0 0 -6.8695 -1.5562 -0.3615 H 0 0 0 0 0 0 -6.4841 -0.5099 1.0152 H 0 0 0 0 0 0 -4.8572 -3.4146 -0.5253 H 0 0 0 0 0 0 -2.3263 -3.2599 -0.3947 H 0 0 0 0 0 0 -4.5845 1.3484 0.9307 H 0 0 0 0 0 0 -2.8962 1.2384 1.3340 H 0 0 0 0 0 0 -2.3351 1.6154 -1.1379 H 0 0 0 0 0 0 -4.0425 1.8523 -1.4483 H 0 0 0 0 0 0 -0.9617 0.1539 0.3793 H 0 0 0 0 0 0 1.2049 1.0490 0.6209 H 0 0 0 0 0 0 5.2279 -0.5215 0.3999 H 0 0 0 0 0 0 4.3349 -2.8122 -0.1046 H 0 0 0 0 0 0 1.9208 -4.1836 -0.4529 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 11 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 29 1 0 0 0 7 30 1 0 0 0 8 9 1 0 0 0 8 31 1 0 0 0 8 32 1 0 0 0 9 10 2 0 0 0 9 23 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 16 17 2 0 0 0 16 35 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 M CHG 1 23 -1 M END > ZINC03815504 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -9.34017 > 9.58355e-05 > 1 $$$$ ZINC03834033 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -2.4191 -1.9123 -1.0174 C 0 0 0 0 0 0 -2.6117 -0.4909 -0.5550 C 0 0 0 0 0 0 -3.8720 0.1597 -0.3482 C 0 0 0 0 0 0 -3.6148 1.4305 0.0894 C 0 0 0 0 0 0 -2.2477 1.5663 0.1328 N 0 0 0 0 0 0 -1.6205 0.4088 -0.2572 C 0 0 0 0 0 0 -0.1901 0.2881 -0.2964 C 0 0 0 0 0 0 0.8443 1.1129 -0.0107 C 0 0 0 0 0 0 2.2647 0.7881 -0.1176 C 0 0 0 0 0 0 2.9297 -0.3851 -0.5203 C 0 0 0 0 0 0 4.3432 -0.3817 -0.5134 C 0 0 0 0 0 0 5.0619 0.7714 -0.1113 C 0 0 0 0 0 0 4.3810 1.9428 0.2911 C 0 0 0 0 0 0 2.9768 1.9091 0.2733 C 0 0 0 0 0 0 2.0669 2.9087 0.6147 N 0 0 0 0 0 0 0.7974 2.5023 0.4668 C 0 0 0 0 0 0 -0.1686 3.2244 0.7046 O 0 0 0 0 0 0 5.3525 -2.0348 -1.0825 Br 0 0 0 0 0 0 -4.5295 2.5426 0.4779 C 0 0 0 0 0 0 -5.2445 -0.4421 -0.5597 C 0 0 0 0 0 0 -5.7576 -1.1864 0.6865 C 0 0 0 0 0 0 -7.1409 -1.8060 0.4790 C 0 0 0 0 0 0 -7.7147 -1.6381 -0.6202 O 0 0 0 0 0 0 -7.6074 -2.4484 1.4438 O 0 5 0 0 0 0 -1.6074 -2.3891 -0.4695 H 0 0 0 0 0 0 -2.1881 -1.9329 -2.0818 H 0 0 0 0 0 0 -3.3226 -2.4993 -0.8506 H 0 0 0 0 0 0 -1.7415 2.4019 0.4221 H 0 0 0 0 0 0 0.1065 -0.6920 -0.6342 H 0 0 0 0 0 0 2.3830 -1.2647 -0.8262 H 0 0 0 0 0 0 6.1417 0.7498 -0.1141 H 0 0 0 0 0 0 4.9231 2.8248 0.5989 H 0 0 0 0 0 0 2.3287 3.8272 0.9331 H 0 0 0 0 0 0 -4.9280 3.0381 -0.4072 H 0 0 0 0 0 0 -5.3730 2.1587 1.0530 H 0 0 0 0 0 0 -4.0182 3.2867 1.0882 H 0 0 0 0 0 0 -5.9457 0.3479 -0.8305 H 0 0 0 0 0 0 -5.2152 -1.1195 -1.4134 H 0 0 0 0 0 0 -5.0687 -1.9836 0.9616 H 0 0 0 0 0 0 -5.8155 -0.5062 1.5349 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 29 1 0 0 0 8 16 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 30 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 31 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 33 1 0 0 0 16 17 2 0 0 0 19 34 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC03834033 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -12.0464 > 5.05674e-05 > 1 $$$$ ZINC03834039 3D Structure written by MMmdl. 41 43 0 0 1 0 999 V2000 2.2741 1.8788 -0.7740 C 0 0 0 0 0 0 2.2116 0.4032 -0.4738 C 0 0 0 0 0 0 3.3327 -0.4858 -0.3778 C 0 0 0 0 0 0 2.8428 -1.7279 -0.0844 C 0 0 0 0 0 0 1.4761 -1.6182 -0.0024 N 0 0 0 0 0 0 1.0742 -0.3250 -0.2324 C 0 0 0 0 0 0 -0.3062 0.0685 -0.1958 C 0 0 0 0 0 0 -1.4766 -0.5750 0.0230 C 0 0 0 0 0 0 -2.8076 0.0264 0.0213 C 0 0 0 0 0 0 -3.2379 1.3476 -0.1905 C 0 0 0 0 0 0 -4.6247 1.6164 -0.1242 C 0 0 0 0 0 0 -5.5646 0.5787 0.1499 C 0 0 0 0 0 0 -5.1005 -0.7411 0.3587 C 0 0 0 0 0 0 -3.7183 -0.9788 0.2872 C 0 0 0 0 0 0 -3.0159 -2.1734 0.4536 N 0 0 0 0 0 0 -1.6938 -1.9997 0.3099 C 0 0 0 0 0 0 -0.8810 -2.9166 0.4132 O 0 0 0 0 0 0 -6.9266 0.7724 0.2282 O 0 0 0 0 0 0 -7.4286 2.0864 0.0333 C 0 0 0 0 0 0 4.7920 -0.1309 -0.5588 C 0 0 0 0 0 0 5.3685 0.6335 0.6476 C 0 0 0 0 0 0 6.8168 1.0755 0.4300 C 0 0 0 0 0 0 7.4213 0.6669 -0.5865 O 0 0 0 0 0 0 7.3003 1.8290 1.3015 O 0 5 0 0 0 0 2.0212 2.4518 0.1175 H 0 0 0 0 0 0 3.2741 2.1733 -1.0923 H 0 0 0 0 0 0 1.5762 2.1368 -1.5696 H 0 0 0 0 0 0 3.3466 -2.6700 0.0752 H 0 0 0 0 0 0 0.8285 -2.3771 0.2058 H 0 0 0 0 0 0 -0.4123 1.1250 -0.3837 H 0 0 0 0 0 0 -2.5308 2.1373 -0.3975 H 0 0 0 0 0 0 -4.9430 2.6343 -0.2882 H 0 0 0 0 0 0 -5.7968 -1.5395 0.5678 H 0 0 0 0 0 0 -3.4498 -3.0582 0.6584 H 0 0 0 0 0 0 -7.0389 2.7774 0.7820 H 0 0 0 0 0 0 -7.1910 2.4602 -0.9636 H 0 0 0 0 0 0 -8.5142 2.0745 0.1301 H 0 0 0 0 0 0 5.3679 -1.0425 -0.7219 H 0 0 0 0 0 0 4.9048 0.4623 -1.4667 H 0 0 0 0 0 0 4.7775 1.5254 0.8495 H 0 0 0 0 0 0 5.3295 0.0147 1.5427 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 20 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 M CHG 1 24 -1 M END > ZINC03834039 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -3.03382 > 5.45834e-05 > 1 $$$$ ZINC03834047 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 -2.0378 -2.1466 -0.7339 C 0 0 0 0 0 0 -2.0220 -0.6675 -0.4459 C 0 0 0 0 0 0 -3.1712 0.1864 -0.3762 C 0 0 0 0 0 0 -2.7320 1.4470 -0.0747 C 0 0 0 0 0 0 -1.3622 1.3786 0.0193 N 0 0 0 0 0 0 -0.9123 0.1008 -0.2040 C 0 0 0 0 0 0 0.4820 -0.2395 -0.1590 C 0 0 0 0 0 0 1.6246 0.4471 0.0753 C 0 0 0 0 0 0 2.9781 -0.1020 0.0774 C 0 0 0 0 0 0 3.4610 -1.4030 -0.1456 C 0 0 0 0 0 0 4.8567 -1.6186 -0.0711 C 0 0 0 0 0 0 5.7534 -0.5484 0.2220 C 0 0 0 0 0 0 5.2368 0.7499 0.4418 C 0 0 0 0 0 0 3.8469 0.9346 0.3618 C 0 0 0 0 0 0 3.0975 2.0991 0.5356 N 0 0 0 0 0 0 1.7842 1.8762 0.3786 C 0 0 0 0 0 0 0.9366 2.7611 0.4826 O 0 0 0 0 0 0 7.1212 -0.6900 0.3091 O 0 0 0 0 0 0 7.6755 -1.9811 0.1034 C 0 0 0 0 0 0 -3.4729 2.7236 0.1388 C 0 0 0 0 0 0 -4.6133 -0.2230 -0.5850 C 0 0 0 0 0 0 -5.2663 -0.7533 0.7045 C 0 0 0 0 0 0 -6.7145 -1.2002 0.4947 C 0 0 0 0 0 0 -7.2344 -1.0403 -0.6321 O 0 0 0 0 0 0 -7.2854 -1.7031 1.4858 O 0 5 0 0 0 0 -1.3477 -2.6731 -0.0759 H 0 0 0 0 0 0 -1.7508 -2.3307 -1.7685 H 0 0 0 0 0 0 -3.0327 -2.5627 -0.5742 H 0 0 0 0 0 0 -0.7395 2.1562 0.2336 H 0 0 0 0 0 0 0.6315 -1.2880 -0.3607 H 0 0 0 0 0 0 2.7867 -2.2171 -0.3671 H 0 0 0 0 0 0 5.2156 -2.6214 -0.2439 H 0 0 0 0 0 0 5.8998 1.5723 0.6653 H 0 0 0 0 0 0 3.4949 2.9978 0.7527 H 0 0 0 0 0 0 7.3073 -2.6954 0.8411 H 0 0 0 0 0 0 7.4601 -2.3523 -0.8995 H 0 0 0 0 0 0 8.7590 -1.9282 0.2089 H 0 0 0 0 0 0 -3.7677 3.1598 -0.8153 H 0 0 0 0 0 0 -4.3796 2.5453 0.7183 H 0 0 0 0 0 0 -2.8678 3.4521 0.6781 H 0 0 0 0 0 0 -5.1797 0.6302 -0.9595 H 0 0 0 0 0 0 -4.6636 -0.9802 -1.3677 H 0 0 0 0 0 0 -4.7052 -1.6028 1.0909 H 0 0 0 0 0 0 -5.2563 0.0147 1.4763 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 30 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 31 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 2 0 0 0 18 19 1 0 0 0 19 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 38 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 2 0 0 0 23 25 1 0 0 0 M CHG 1 25 -1 M END > ZINC03834047 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > -5.59494 > 8.75214e-05 > 1 $$$$ ZINC03834042 3D Structure written by MMmdl. 39 42 0 0 1 0 999 V2000 -4.6696 -2.9275 -0.8512 C 0 0 0 0 0 0 -4.8493 -1.5481 -0.5700 O 0 0 0 0 0 0 -3.7415 -0.7822 -0.2759 C 0 0 0 0 0 0 -2.4248 -1.2995 -0.2214 C 0 0 0 0 0 0 -1.3413 -0.4541 0.0865 C 0 0 0 0 0 0 -0.0306 -0.9664 0.1403 C 0 0 0 0 0 0 1.0301 -0.0938 0.4447 C 0 0 0 0 0 0 0.7214 1.2584 0.6932 C 0 0 0 0 0 0 -0.5296 1.7556 0.6421 N 0 0 0 0 0 0 -1.5480 0.9234 0.3450 C 0 0 0 0 0 0 -2.8592 1.4257 0.2885 C 0 0 0 0 0 0 -3.9601 0.5904 -0.0185 C 0 0 0 0 0 0 -5.2628 1.0404 -0.0845 O 0 0 0 0 0 0 -5.5194 2.4137 0.1648 C 0 0 0 0 0 0 2.4042 -0.5885 0.5128 C 0 0 0 0 0 0 2.8959 -1.7310 1.0916 C 0 0 0 0 0 0 4.2682 -1.7706 0.9129 N 0 0 0 0 0 0 4.7029 -0.6702 0.2041 C 0 0 0 0 0 0 3.5321 0.0970 -0.0731 C 0 0 0 0 0 0 3.7080 1.2860 -0.8224 C 0 0 0 0 0 0 4.9854 1.6972 -1.2572 C 0 0 0 0 0 0 6.1223 0.9234 -0.9561 C 0 0 0 0 0 0 5.9809 -0.2691 -0.2231 C 0 0 0 0 0 0 -4.0335 -3.0771 -1.7246 H 0 0 0 0 0 0 -4.2455 -3.4567 0.0031 H 0 0 0 0 0 0 -5.6380 -3.3777 -1.0689 H 0 0 0 0 0 0 -2.2269 -2.3412 -0.4133 H 0 0 0 0 0 0 0.1643 -2.0095 -0.0576 H 0 0 0 0 0 0 1.4984 1.9640 0.9498 H 0 0 0 0 0 0 -2.9844 2.4753 0.4902 H 0 0 0 0 0 0 -5.2212 2.6977 1.1749 H 0 0 0 0 0 0 -5.0087 3.0518 -0.5576 H 0 0 0 0 0 0 -6.5889 2.6016 0.0720 H 0 0 0 0 0 0 2.3775 -2.5116 1.6316 H 0 0 0 0 0 0 4.8561 -2.5119 1.2629 H 0 0 0 0 0 0 2.8471 1.8856 -1.0737 H 0 0 0 0 0 0 5.0921 2.6097 -1.8275 H 0 0 0 0 0 0 7.0991 1.2428 -1.2922 H 0 0 0 0 0 0 6.8482 -0.8694 0.0047 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 3 12 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 27 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 15 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 31 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 19 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 39 1 0 0 0 M END > ZINC03834042 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -12.9684 > 9.87444e-05 > 1 $$$$ ZINC03832263 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -7.0658 -1.1861 0.3760 C 0 0 0 0 0 0 -6.2807 -1.2922 -0.7884 C 0 0 0 0 0 0 -5.0117 -0.6833 -0.8413 C 0 0 0 0 0 0 -4.5258 0.0372 0.2702 C 0 0 0 0 0 0 -5.3133 0.1392 1.4384 C 0 0 0 0 0 0 -6.5815 -0.4716 1.4889 C 0 0 0 0 0 0 -3.2518 0.6383 0.2067 N 0 0 0 0 0 0 -3.0829 1.9356 0.5297 C 0 0 0 0 0 0 -1.8397 2.4044 0.4229 N 0 0 0 0 0 0 -1.1535 1.2892 -0.0292 C 0 0 0 0 0 0 -2.0097 0.1585 -0.1753 C 0 0 0 0 0 0 -1.5216 -1.0836 -0.6171 C 0 0 0 0 0 0 -0.1527 -1.2157 -0.9258 C 0 0 0 0 0 0 0.7246 -0.1066 -0.7887 C 0 0 0 0 0 0 0.2124 1.1315 -0.3448 C 0 0 0 0 0 0 2.0728 -0.1468 -1.0634 O 0 0 0 0 0 0 2.6605 -1.3984 -1.3935 C 0 0 0 0 0 0 4.1696 -1.1356 -1.5117 C 0 0 0 0 0 0 5.9486 0.3633 -0.6607 C 0 0 0 0 0 0 6.4112 1.2066 0.5427 C 0 0 0 0 0 0 6.5316 0.3613 1.6789 O 0 0 0 0 0 0 5.2993 -0.2377 2.0556 C 0 0 0 0 0 0 4.8027 -1.1297 0.9012 C 0 0 0 0 0 0 4.6789 -0.3470 -0.3573 N 0 3 0 0 0 0 -8.0402 -1.6528 0.4157 H 0 0 0 0 0 0 -6.6548 -1.8386 -1.6424 H 0 0 0 0 0 0 -4.4199 -0.7642 -1.7415 H 0 0 0 0 0 0 -4.9511 0.6760 2.3034 H 0 0 0 0 0 0 -7.1841 -0.3936 2.3827 H 0 0 0 0 0 0 -3.9011 2.5667 0.8511 H 0 0 0 0 0 0 -2.1992 -1.9196 -0.7145 H 0 0 0 0 0 0 0.1837 -2.1825 -1.2719 H 0 0 0 0 0 0 0.8497 1.9950 -0.2445 H 0 0 0 0 0 0 2.4588 -2.1382 -0.6172 H 0 0 0 0 0 0 2.2656 -1.7802 -2.3366 H 0 0 0 0 0 0 4.7222 -2.0699 -1.6253 H 0 0 0 0 0 0 4.3318 -0.5683 -2.4300 H 0 0 0 0 0 0 6.7233 -0.3614 -0.9197 H 0 0 0 0 0 0 5.8199 1.0118 -1.5292 H 0 0 0 0 0 0 7.3800 1.6623 0.3347 H 0 0 0 0 0 0 5.7139 2.0210 0.7474 H 0 0 0 0 0 0 5.4557 -0.8354 2.9545 H 0 0 0 0 0 0 4.5650 0.5296 2.3076 H 0 0 0 0 0 0 3.8434 -1.5686 1.1779 H 0 0 0 0 0 0 5.4997 -1.9574 0.7549 H 0 0 0 0 0 0 3.9693 0.3625 -0.2020 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 6 29 1 0 0 0 7 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 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 13 14 2 0 0 0 13 32 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 33 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 34 1 0 0 0 17 35 1 0 0 0 18 24 1 0 0 0 18 36 1 0 0 0 18 37 1 0 0 0 19 20 1 0 0 0 19 24 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 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 M CHG 1 24 1 M END > ZINC03832263 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > 57.5153 > 0.000117638 > 1 $$$$ ZINC03832259 3D Structure written by MMmdl. 37 40 0 0 1 0 999 V2000 0.5447 -3.2088 0.1845 C 0 0 0 0 0 0 0.9878 -1.8076 0.0846 N 0 0 0 0 0 0 -0.0443 -0.8157 0.0580 C 0 0 0 0 0 0 0.3307 0.5285 -0.0490 C 0 0 0 0 0 0 1.7453 0.8553 -0.1221 C 0 0 0 0 0 0 2.7090 -0.0893 -0.0672 C 0 0 0 0 0 0 2.3245 -1.5167 0.0275 C 0 0 0 0 0 0 3.1670 -2.4185 0.0626 O 0 0 0 0 0 0 4.1247 0.3385 -0.2046 C 0 0 0 0 0 0 4.5270 1.4379 -1.0255 C 0 0 0 0 0 0 5.8775 1.6652 -0.9605 C 0 0 0 0 0 0 6.6756 0.5424 0.1108 S 0 0 0 0 0 0 5.1638 -0.2406 0.4789 C 0 0 0 0 0 0 -0.6943 1.4846 -0.0755 C 0 0 0 0 0 0 -1.9845 1.1299 -0.0013 N 0 0 0 0 0 0 -2.2435 -0.1627 0.0992 C 0 0 0 0 0 0 -1.3554 -1.1410 0.1294 N 0 0 0 0 0 0 -3.5502 -0.5859 0.1700 N 0 0 0 0 0 0 -4.7696 -0.0094 0.0905 C 0 0 0 0 0 0 -5.0402 1.2921 0.5562 C 0 0 0 0 0 0 -6.3463 1.7995 0.4515 C 0 0 0 0 0 0 -7.3706 1.0945 -0.0644 N 0 0 0 0 0 0 -7.1176 -0.1535 -0.4988 C 0 0 0 0 0 0 -5.8446 -0.7497 -0.4385 C 0 0 0 0 0 0 -0.1247 -3.4449 -0.6431 H 0 0 0 0 0 0 1.3437 -3.9503 0.1665 H 0 0 0 0 0 0 -0.0084 -3.3543 1.1126 H 0 0 0 0 0 0 2.0017 1.9012 -0.2100 H 0 0 0 0 0 0 3.8373 2.0083 -1.6306 H 0 0 0 0 0 0 6.4570 2.4178 -1.4760 H 0 0 0 0 0 0 5.1399 -1.0849 1.1550 H 0 0 0 0 0 0 -0.4793 2.5400 -0.1558 H 0 0 0 0 0 0 -3.5811 -1.5900 0.1505 H 0 0 0 0 0 0 -4.2617 1.9067 0.9835 H 0 0 0 0 0 0 -6.5752 2.7970 0.7963 H 0 0 0 0 0 0 -7.9569 -0.6977 -0.9061 H 0 0 0 0 0 0 -5.7154 -1.7559 -0.8075 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 14 2 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 2 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 36 1 0 0 0 24 37 1 0 0 0 M END > ZINC03832259 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -103.167 > 8.33355e-05 > 1 $$$$ ZINC03832268 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.6790 -3.1340 -0.2178 C 0 0 0 0 0 0 -1.0749 -1.7162 -0.1698 N 0 0 0 0 0 0 -0.0189 -0.7483 -0.1452 C 0 0 0 0 0 0 -0.3642 0.6083 -0.0968 C 0 0 0 0 0 0 -1.7712 0.9716 -0.0715 C 0 0 0 0 0 0 -2.7515 0.0434 -0.0936 C 0 0 0 0 0 0 -2.4031 -1.3893 -0.2051 C 0 0 0 0 0 0 -3.2647 -2.2628 -0.3411 O 0 0 0 0 0 0 -4.1238 0.4785 -0.1073 C 0 0 0 0 0 0 -4.5605 1.5441 -0.8558 C 0 0 0 0 0 0 -5.9528 1.7977 -0.6742 C 0 0 0 0 0 0 -6.5428 0.9323 0.2122 C 0 0 0 0 0 0 -5.4024 -0.2218 0.8520 S 0 0 0 0 0 0 0.6831 1.5403 -0.0766 C 0 0 0 0 0 0 1.9655 1.1545 -0.1078 N 0 0 0 0 0 0 2.1924 -0.1464 -0.1569 C 0 0 0 0 0 0 1.2852 -1.1052 -0.1745 N 0 0 0 0 0 0 3.4882 -0.5979 -0.1794 N 0 0 0 0 0 0 4.7029 -0.0242 -0.0639 C 0 0 0 0 0 0 4.9986 1.2347 -0.6342 C 0 0 0 0 0 0 6.2871 1.7898 -0.5103 C 0 0 0 0 0 0 7.2944 1.0886 0.1788 C 0 0 0 0 0 0 7.0106 -0.1701 0.7416 C 0 0 0 0 0 0 5.7217 -0.7248 0.6174 C 0 0 0 0 0 0 0.1374 -3.3319 0.4771 H 0 0 0 0 0 0 -1.4759 -3.8296 0.0480 H 0 0 0 0 0 0 -0.3351 -3.3849 -1.2211 H 0 0 0 0 0 0 -2.0082 2.0245 -0.0144 H 0 0 0 0 0 0 -3.9499 2.1359 -1.5221 H 0 0 0 0 0 0 -6.4652 2.5948 -1.1938 H 0 0 0 0 0 0 -7.5749 0.8957 0.5298 H 0 0 0 0 0 0 0.4916 2.6026 -0.0385 H 0 0 0 0 0 0 3.5022 -1.6009 -0.1130 H 0 0 0 0 0 0 4.2404 1.7847 -1.1724 H 0 0 0 0 0 0 6.4999 2.7546 -0.9467 H 0 0 0 0 0 0 8.2828 1.5151 0.2741 H 0 0 0 0 0 0 7.7818 -0.7114 1.2698 H 0 0 0 0 0 0 5.5239 -1.6911 1.0580 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 14 2 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 2 0 0 0 9 13 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 12 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03832268 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -87.4275 > 0.000105857 > 1 $$$$ ZINC03832266 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -0.5214 -3.2095 -0.1954 C 0 0 0 0 0 0 -0.9683 -1.8098 -0.0907 N 0 0 0 0 0 0 0.0608 -0.8143 -0.0780 C 0 0 0 0 0 0 -0.3182 0.5288 0.0319 C 0 0 0 0 0 0 -1.7329 0.8507 0.1224 C 0 0 0 0 0 0 -2.6937 -0.0975 0.0819 C 0 0 0 0 0 0 -2.3050 -1.5237 -0.0149 C 0 0 0 0 0 0 -3.1449 -2.4286 -0.0351 O 0 0 0 0 0 0 -4.1090 0.3254 0.2369 C 0 0 0 0 0 0 -4.5046 1.4250 1.0606 C 0 0 0 0 0 0 -5.8568 1.6472 1.0128 C 0 0 0 0 0 0 -6.6646 0.5191 -0.0456 S 0 0 0 0 0 0 -5.1548 -0.2591 -0.4318 C 0 0 0 0 0 0 0.7044 1.4881 0.0446 C 0 0 0 0 0 0 1.9943 1.1383 -0.0451 N 0 0 0 0 0 0 2.2535 -0.1536 -0.1469 C 0 0 0 0 0 0 1.3714 -1.1356 -0.1647 N 0 0 0 0 0 0 3.5590 -0.5683 -0.2299 N 0 0 0 0 0 0 4.7615 0.0350 -0.1395 C 0 0 0 0 0 0 5.0024 1.3188 -0.6792 C 0 0 0 0 0 0 6.2794 1.9053 -0.5838 C 0 0 0 0 0 0 7.3296 1.2112 0.0461 C 0 0 0 0 0 0 7.1001 -0.0719 0.5778 C 0 0 0 0 0 0 5.8228 -0.6580 0.4820 C 0 0 0 0 0 0 -1.3182 -3.9534 -0.1800 H 0 0 0 0 0 0 0.0318 -3.3506 -1.1242 H 0 0 0 0 0 0 0.1495 -3.4455 0.6309 H 0 0 0 0 0 0 -1.9916 1.8959 0.2116 H 0 0 0 0 0 0 -3.8091 1.9991 1.6553 H 0 0 0 0 0 0 -6.4321 2.3988 1.5343 H 0 0 0 0 0 0 -5.1362 -1.1048 -1.1063 H 0 0 0 0 0 0 0.4870 2.5429 0.1264 H 0 0 0 0 0 0 3.6025 -1.5721 -0.1972 H 0 0 0 0 0 0 4.2108 1.8640 -1.1721 H 0 0 0 0 0 0 6.4504 2.8887 -0.9962 H 0 0 0 0 0 0 8.3091 1.6617 0.1195 H 0 0 0 0 0 0 7.9043 -0.6077 1.0604 H 0 0 0 0 0 0 5.6672 -1.6427 0.8981 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 17 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 14 2 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 2 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 29 1 0 0 0 11 12 1 0 0 0 11 30 1 0 0 0 12 13 1 0 0 0 13 31 1 0 0 0 14 15 1 0 0 0 14 32 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 34 1 0 0 0 21 22 1 0 0 0 21 35 1 0 0 0 22 23 2 0 0 0 22 36 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 24 38 1 0 0 0 M END > ZINC03832266 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -83.0744 > 9.04275e-05 > 1 $$$$ ZINC03832257 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.3876 -3.8156 0.7618 C 0 0 0 0 0 0 -0.5860 -3.0301 -0.5464 C 0 0 0 0 0 0 -0.9798 -1.6260 -0.2982 N 0 0 0 0 0 0 0.0638 -0.6438 -0.1992 C 0 0 0 0 0 0 -0.3028 0.6901 0.0227 C 0 0 0 0 0 0 -1.7130 1.0193 0.1428 C 0 0 0 0 0 0 -2.6842 0.0880 0.0367 C 0 0 0 0 0 0 -2.3121 -1.3301 -0.1701 C 0 0 0 0 0 0 -3.1623 -2.2244 -0.2318 O 0 0 0 0 0 0 -4.0940 0.5128 0.2326 C 0 0 0 0 0 0 -4.4727 1.5532 1.1373 C 0 0 0 0 0 0 -5.8227 1.7919 1.1155 C 0 0 0 0 0 0 -6.6492 0.7522 -0.0165 S 0 0 0 0 0 0 -5.1502 -0.0107 -0.4693 C 0 0 0 0 0 0 0.7271 1.6368 0.1222 C 0 0 0 0 0 0 2.0149 1.2865 0.0116 N 0 0 0 0 0 0 2.2643 0.0058 -0.1949 C 0 0 0 0 0 0 1.3744 -0.9630 -0.3011 N 0 0 0 0 0 0 3.5668 -0.4127 -0.3017 N 0 0 0 0 0 0 4.7735 0.1697 -0.1511 C 0 0 0 0 0 0 5.0304 1.4918 -0.5796 C 0 0 0 0 0 0 6.3114 2.0564 -0.4246 C 0 0 0 0 0 0 7.3497 1.3023 0.1539 C 0 0 0 0 0 0 7.1044 -0.0184 0.5746 C 0 0 0 0 0 0 5.8230 -0.5826 0.4194 C 0 0 0 0 0 0 -1.3075 -3.8514 1.3469 H 0 0 0 0 0 0 0.3893 -3.3648 1.3804 H 0 0 0 0 0 0 -0.0901 -4.8437 0.5543 H 0 0 0 0 0 0 0.3276 -3.0737 -1.1394 H 0 0 0 0 0 0 -1.3237 -3.5395 -1.1687 H 0 0 0 0 0 0 -1.9596 2.0575 0.3118 H 0 0 0 0 0 0 -3.7674 2.0752 1.7674 H 0 0 0 0 0 0 -6.3867 2.5090 1.6946 H 0 0 0 0 0 0 -5.1451 -0.8055 -1.2034 H 0 0 0 0 0 0 0.5168 2.6823 0.2936 H 0 0 0 0 0 0 3.6011 -1.4162 -0.3509 H 0 0 0 0 0 0 4.2480 2.0836 -1.0318 H 0 0 0 0 0 0 6.4946 3.0692 -0.7520 H 0 0 0 0 0 0 8.3324 1.7361 0.2730 H 0 0 0 0 0 0 7.8995 -0.6002 1.0175 H 0 0 0 0 0 0 5.6551 -1.5971 0.7504 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 18 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 15 2 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03832257 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -71.4983 > 7.33915e-05 > 1 $$$$ ZINC03832229 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 -5.7683 3.1375 0.5441 C 0 0 0 0 0 0 -6.9202 2.2602 0.0268 C 0 0 0 0 0 0 -7.3427 0.7231 1.9292 C 0 0 0 0 0 0 -6.7821 -0.5274 2.6259 C 0 0 0 0 0 0 -7.5456 -0.1706 -0.4686 C 0 0 0 0 0 0 -6.7473 -0.1965 -1.6113 O 0 0 0 0 0 0 -5.4514 -0.6333 -1.4588 C 0 0 0 0 0 0 -4.4363 0.1032 -2.0975 C 0 0 0 0 0 0 -3.0853 -0.2494 -1.9272 C 0 0 0 0 0 0 -2.7316 -1.3550 -1.1251 C 0 0 0 0 0 0 -3.7496 -2.1222 -0.5230 C 0 0 0 0 0 0 -5.1020 -1.7649 -0.6848 C 0 0 0 0 0 0 -1.4470 -1.7096 -0.9456 N 0 0 0 0 0 0 -0.2924 -1.0189 -0.6752 C 0 0 0 0 0 0 -0.3501 0.2993 -0.5887 N 0 0 0 0 0 0 0.8063 0.9260 -0.3202 C 0 0 0 0 0 0 2.0004 0.2170 -0.1286 C 0 0 0 0 0 0 3.2729 0.8466 0.1858 C 0 0 0 0 0 0 4.3934 0.1317 0.4253 C 0 0 0 0 0 0 4.3505 -1.3450 0.3212 C 0 0 0 0 0 0 5.3362 -2.0481 0.5609 O 0 0 0 0 0 0 3.1598 -1.9178 -0.0364 N 0 0 0 0 0 0 1.9489 -1.1787 -0.2318 C 0 0 0 0 0 0 0.7681 -1.7812 -0.5027 N 0 0 0 0 0 0 3.0865 -3.3816 -0.1871 C 0 0 0 0 0 0 5.6559 0.8670 0.6905 C 0 0 0 0 0 0 5.9714 2.1158 0.0696 C 0 0 0 0 0 0 7.1717 2.6191 0.5006 C 0 0 0 0 0 0 7.9299 1.5764 1.6767 S 0 0 0 0 0 0 6.6055 0.4486 1.5879 C 0 0 0 0 0 0 -6.8452 0.8651 0.5362 N 0 3 0 0 0 0 -5.7886 3.2660 1.6264 H 0 0 0 0 0 0 -4.7955 2.7248 0.2712 H 0 0 0 0 0 0 -5.8248 4.1356 0.1063 H 0 0 0 0 0 0 -6.8614 2.2525 -1.0630 H 0 0 0 0 0 0 -7.8873 2.7026 0.2724 H 0 0 0 0 0 0 -7.0504 1.5911 2.5212 H 0 0 0 0 0 0 -8.4341 0.7071 1.9340 H 0 0 0 0 0 0 -5.6911 -0.5256 2.6424 H 0 0 0 0 0 0 -7.1175 -0.5674 3.6637 H 0 0 0 0 0 0 -7.1094 -1.4539 2.1542 H 0 0 0 0 0 0 -8.5415 0.1855 -0.7391 H 0 0 0 0 0 0 -7.6567 -1.1663 -0.0400 H 0 0 0 0 0 0 -4.6855 0.9518 -2.7185 H 0 0 0 0 0 0 -2.3180 0.3335 -2.4182 H 0 0 0 0 0 0 -3.4984 -2.9904 0.0706 H 0 0 0 0 0 0 -5.8508 -2.3903 -0.2231 H 0 0 0 0 0 0 -1.2795 -2.7008 -0.8761 H 0 0 0 0 0 0 0.7742 2.0032 -0.2486 H 0 0 0 0 0 0 3.2879 1.9259 0.2362 H 0 0 0 0 0 0 2.4236 -3.6639 -1.0052 H 0 0 0 0 0 0 4.0469 -3.8482 -0.4111 H 0 0 0 0 0 0 2.7013 -3.8278 0.7294 H 0 0 0 0 0 0 5.3351 2.5912 -0.6625 H 0 0 0 0 0 0 7.6653 3.5324 0.1996 H 0 0 0 0 0 0 6.6236 -0.4551 2.1827 H 0 0 0 0 0 0 -5.8591 0.6394 0.5550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 31 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 31 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 31 1 0 0 0 5 42 1 0 0 0 5 43 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 44 1 0 0 0 9 10 1 0 0 0 9 45 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 46 1 0 0 0 12 47 1 0 0 0 13 14 1 0 0 0 13 48 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 23 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 50 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 1 0 0 0 25 51 1 0 0 0 25 52 1 0 0 0 25 53 1 0 0 0 26 30 2 0 0 0 26 27 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 30 1 0 0 0 30 56 1 0 0 0 31 57 1 0 0 0 M CHG 1 31 1 M END > ZINC03832229 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > -57.9703 > 0.00012368 > 1 $$$$ ZINC03832243 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -0.6765 -3.1468 -0.1852 C 0 0 0 0 0 0 -1.0946 -1.7376 -0.0928 N 0 0 0 0 0 0 -0.0476 -0.7602 -0.0793 C 0 0 0 0 0 0 -0.4034 0.5919 0.0021 C 0 0 0 0 0 0 -1.8127 0.9408 0.0722 C 0 0 0 0 0 0 -2.7852 0.0048 0.0743 C 0 0 0 0 0 0 -2.4265 -1.4249 -0.0512 C 0 0 0 0 0 0 -3.2870 -2.3072 -0.1186 O 0 0 0 0 0 0 -4.1976 0.4526 0.0924 C 0 0 0 0 0 0 -4.6206 1.5052 -0.7522 C 0 0 0 0 0 0 -5.9562 1.9515 -0.7182 C 0 0 0 0 0 0 -6.8776 1.3540 0.1628 C 0 0 0 0 0 0 -6.4625 0.3095 1.0107 C 0 0 0 0 0 0 -5.1273 -0.1376 0.9784 C 0 0 0 0 0 0 0.6362 1.5327 0.0123 C 0 0 0 0 0 0 1.9205 1.1583 -0.0574 N 0 0 0 0 0 0 2.1573 -0.1395 -0.1343 C 0 0 0 0 0 0 1.2580 -1.1059 -0.1457 N 0 0 0 0 0 0 3.4559 -0.5790 -0.1962 N 0 0 0 0 0 0 4.6682 0.0038 -0.1017 C 0 0 0 0 0 0 4.9384 1.2746 -0.6579 C 0 0 0 0 0 0 6.2248 1.8392 -0.5571 C 0 0 0 0 0 0 7.2553 1.1358 0.0946 C 0 0 0 0 0 0 6.9967 -0.1346 0.6429 C 0 0 0 0 0 0 5.7099 -0.6988 0.5419 C 0 0 0 0 0 0 0.0553 -3.3716 0.5911 H 0 0 0 0 0 0 -1.4814 -3.8737 -0.0739 H 0 0 0 0 0 0 -0.2042 -3.3259 -1.1512 H 0 0 0 0 0 0 -2.0606 1.9911 0.1356 H 0 0 0 0 0 0 -3.9274 1.9689 -1.4386 H 0 0 0 0 0 0 -6.2749 2.7513 -1.3708 H 0 0 0 0 0 0 -7.9027 1.6946 0.1871 H 0 0 0 0 0 0 -7.1682 -0.1520 1.6860 H 0 0 0 0 0 0 -4.8224 -0.9409 1.6340 H 0 0 0 0 0 0 0.4369 2.5924 0.0745 H 0 0 0 0 0 0 3.4806 -1.5827 -0.1471 H 0 0 0 0 0 0 4.1623 1.8266 -1.1676 H 0 0 0 0 0 0 6.4182 2.8131 -0.9823 H 0 0 0 0 0 0 8.2420 1.5696 0.1721 H 0 0 0 0 0 0 7.7857 -0.6776 1.1424 H 0 0 0 0 0 0 5.5317 -1.6741 0.9710 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 41 1 0 0 0 M END > ZINC03832243 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -79.4663 > 0.000112102 > 1 $$$$ ZINC03832250 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.7006 -3.1500 -0.1482 C 0 0 0 0 0 0 -1.1140 -1.7387 -0.0685 N 0 0 0 0 0 0 -0.0642 -0.7645 -0.0543 C 0 0 0 0 0 0 -0.4156 0.5891 0.0162 C 0 0 0 0 0 0 -1.8243 0.9429 0.0743 C 0 0 0 0 0 0 -2.8000 0.0101 0.0744 C 0 0 0 0 0 0 -2.4452 -1.4214 -0.0408 C 0 0 0 0 0 0 -3.3077 -2.3012 -0.1123 O 0 0 0 0 0 0 -4.2110 0.4626 0.0796 C 0 0 0 0 0 0 -4.6243 1.5125 -0.7731 C 0 0 0 0 0 0 -5.9587 1.9633 -0.7513 C 0 0 0 0 0 0 -6.8885 1.3730 0.1257 C 0 0 0 0 0 0 -6.4832 0.3313 0.9816 C 0 0 0 0 0 0 -5.1493 -0.1204 0.9614 C 0 0 0 0 0 0 0.6261 1.5271 0.0273 C 0 0 0 0 0 0 1.9101 1.1479 -0.0314 N 0 0 0 0 0 0 2.1464 -0.1511 -0.0990 C 0 0 0 0 0 0 1.2413 -1.1141 -0.1106 N 0 0 0 0 0 0 3.4457 -0.5990 -0.1528 N 0 0 0 0 0 0 4.6750 -0.0430 -0.0802 C 0 0 0 0 0 0 4.9712 1.2431 -0.5727 C 0 0 0 0 0 0 6.2859 1.7288 -0.4730 C 0 0 0 0 0 0 7.2950 1.0168 0.0627 N 0 0 0 0 0 0 7.0175 -0.2167 0.5229 C 0 0 0 0 0 0 5.7342 -0.7909 0.4697 C 0 0 0 0 0 0 0.0375 -3.3693 0.6237 H 0 0 0 0 0 0 -1.5071 -3.8725 -0.0195 H 0 0 0 0 0 0 -0.2389 -3.3423 -1.1167 H 0 0 0 0 0 0 -2.0695 1.9942 0.1303 H 0 0 0 0 0 0 -3.9246 1.9708 -1.4567 H 0 0 0 0 0 0 -6.2700 2.7610 -1.4100 H 0 0 0 0 0 0 -7.9127 1.7171 0.1406 H 0 0 0 0 0 0 -7.1955 -0.1247 1.6537 H 0 0 0 0 0 0 -4.8522 -0.9215 1.6232 H 0 0 0 0 0 0 0.4294 2.5878 0.0814 H 0 0 0 0 0 0 3.4583 -1.6028 -0.1099 H 0 0 0 0 0 0 4.2059 1.8622 -1.0168 H 0 0 0 0 0 0 6.5343 2.7144 -0.8382 H 0 0 0 0 0 0 7.8450 -0.7670 0.9458 H 0 0 0 0 0 0 5.5851 -1.7863 0.8598 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 18 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 15 2 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 30 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 2 0 0 0 12 32 1 0 0 0 13 14 1 0 0 0 13 33 1 0 0 0 14 34 1 0 0 0 15 16 1 0 0 0 15 35 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 36 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 22 38 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 40 1 0 0 0 M END > ZINC03832250 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -99.574 > 0.00010763 > 1 $$$$ ZINC03832231 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 0.6020 -3.7552 -0.7909 C 0 0 0 0 0 0 0.7549 -2.9747 0.5263 C 0 0 0 0 0 0 1.1166 -1.5593 0.2953 N 0 0 0 0 0 0 0.0511 -0.6005 0.1954 C 0 0 0 0 0 0 0.3875 0.7476 0.0137 C 0 0 0 0 0 0 1.7905 1.1132 -0.0796 C 0 0 0 0 0 0 2.7774 0.1949 -0.0263 C 0 0 0 0 0 0 2.4427 -1.2288 0.1922 C 0 0 0 0 0 0 3.3179 -2.0957 0.2771 O 0 0 0 0 0 0 4.1820 0.6635 -0.0807 C 0 0 0 0 0 0 5.1155 0.0388 -0.9387 C 0 0 0 0 0 0 6.4428 0.5049 -1.0063 C 0 0 0 0 0 0 6.8460 1.6025 -0.2223 C 0 0 0 0 0 0 5.9207 2.2344 0.6302 C 0 0 0 0 0 0 4.5929 1.7692 0.6994 C 0 0 0 0 0 0 -0.6629 1.6712 -0.0825 C 0 0 0 0 0 0 -1.9438 1.2864 -0.0029 N 0 0 0 0 0 0 -2.1679 -0.0050 0.1668 C 0 0 0 0 0 0 -1.2535 -0.9536 0.2652 N 0 0 0 0 0 0 -3.4629 -0.4616 0.2433 N 0 0 0 0 0 0 -4.6969 0.0730 0.1130 C 0 0 0 0 0 0 -5.0120 1.3911 0.4973 C 0 0 0 0 0 0 -6.3303 1.8525 0.3446 C 0 0 0 0 0 0 -7.3258 1.0886 -0.1428 N 0 0 0 0 0 0 -7.0303 -0.1747 -0.4993 C 0 0 0 0 0 0 -5.7419 -0.7284 -0.3862 C 0 0 0 0 0 0 0.3270 -4.7921 -0.5962 H 0 0 0 0 0 0 -0.1739 -3.3199 -1.4216 H 0 0 0 0 0 0 1.5338 -3.7635 -1.3578 H 0 0 0 0 0 0 1.4944 -3.4692 1.1588 H 0 0 0 0 0 0 -0.1679 -3.0467 1.1018 H 0 0 0 0 0 0 2.0223 2.1609 -0.2104 H 0 0 0 0 0 0 4.8196 -0.8053 -1.5454 H 0 0 0 0 0 0 7.1517 0.0171 -1.6595 H 0 0 0 0 0 0 7.8652 1.9577 -0.2736 H 0 0 0 0 0 0 6.2305 3.0752 1.2336 H 0 0 0 0 0 0 3.8965 2.2603 1.3632 H 0 0 0 0 0 0 -0.4756 2.7252 -0.2262 H 0 0 0 0 0 0 -3.4644 -1.4657 0.2796 H 0 0 0 0 0 0 -4.2582 2.0524 0.8981 H 0 0 0 0 0 0 -6.5931 2.8614 0.6266 H 0 0 0 0 0 0 -7.8472 -0.7665 -0.8854 H 0 0 0 0 0 0 -5.5780 -1.7503 -0.6934 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 19 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 2 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 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 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 25 26 1 0 0 0 25 42 1 0 0 0 26 43 1 0 0 0 M END > ZINC03832231 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -88.0184 > 5.72522e-05 > 1 $$$$ ZINC03832238 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.5681 -3.7538 -0.7645 C 0 0 0 0 0 0 0.7331 -2.9697 0.5492 C 0 0 0 0 0 0 1.0986 -1.5564 0.3111 N 0 0 0 0 0 0 0.0358 -0.5939 0.2155 C 0 0 0 0 0 0 0.3768 0.7525 0.0272 C 0 0 0 0 0 0 1.7805 1.1124 -0.0769 C 0 0 0 0 0 0 2.7641 0.1903 -0.0274 C 0 0 0 0 0 0 2.4251 -1.2314 0.1979 C 0 0 0 0 0 0 3.2978 -2.1012 0.2797 O 0 0 0 0 0 0 4.1701 0.6531 -0.0929 C 0 0 0 0 0 0 5.0952 0.0222 -0.9552 C 0 0 0 0 0 0 6.4238 0.4828 -1.0333 C 0 0 0 0 0 0 6.8368 1.5812 -0.2554 C 0 0 0 0 0 0 5.9198 2.2193 0.6013 C 0 0 0 0 0 0 4.5906 1.7596 0.6810 C 0 0 0 0 0 0 -0.6714 1.6794 -0.0648 C 0 0 0 0 0 0 -1.9527 1.3003 0.0251 N 0 0 0 0 0 0 -2.1776 0.0104 0.2003 C 0 0 0 0 0 0 -1.2690 -0.9422 0.2952 N 0 0 0 0 0 0 -3.4721 -0.4371 0.2840 N 0 0 0 0 0 0 -4.6891 0.1231 0.1322 C 0 0 0 0 0 0 -4.9783 1.4304 0.5850 C 0 0 0 0 0 0 -6.2691 1.9713 0.4275 C 0 0 0 0 0 0 -7.2852 1.2080 -0.1778 C 0 0 0 0 0 0 -7.0077 -0.0983 -0.6229 C 0 0 0 0 0 0 -5.7165 -0.6388 -0.4652 C 0 0 0 0 0 0 0.2902 -4.7888 -0.5646 H 0 0 0 0 0 0 -0.2107 -3.3172 -1.3908 H 0 0 0 0 0 0 1.4958 -3.7673 -1.3380 H 0 0 0 0 0 0 1.4747 -3.4649 1.1783 H 0 0 0 0 0 0 -0.1863 -3.0362 1.1309 H 0 0 0 0 0 0 2.0151 2.1588 -0.2126 H 0 0 0 0 0 0 4.7916 -0.8226 -1.5572 H 0 0 0 0 0 0 7.1262 -0.0099 -1.6899 H 0 0 0 0 0 0 7.8569 1.9322 -0.3148 H 0 0 0 0 0 0 6.2368 3.0608 1.2001 H 0 0 0 0 0 0 3.9005 2.2554 1.3480 H 0 0 0 0 0 0 -0.4813 2.7322 -0.2132 H 0 0 0 0 0 0 -3.4857 -1.4419 0.3112 H 0 0 0 0 0 0 -4.2133 2.0288 1.0578 H 0 0 0 0 0 0 -6.4770 2.9730 0.7736 H 0 0 0 0 0 0 -8.2754 1.6236 -0.2989 H 0 0 0 0 0 0 -7.7856 -0.6871 -1.0865 H 0 0 0 0 0 0 -5.5237 -1.6424 -0.8153 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 19 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 2 0 0 0 6 7 2 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 33 1 0 0 0 12 13 1 0 0 0 12 34 1 0 0 0 13 14 2 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 15 37 1 0 0 0 16 17 1 0 0 0 16 38 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 39 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 44 1 0 0 0 M END > ZINC03832238 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -67.9021 > 0.000116114 > 1 $$$$ ZINC03815354 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.0186 -2.2614 -2.2893 C 0 0 0 0 0 0 0.4266 -1.2519 -1.2990 N 0 0 0 0 0 0 -0.6258 -0.5177 -0.6599 C 0 0 0 0 0 0 -0.2789 0.4549 0.2895 C 0 0 0 0 0 0 1.1279 0.6746 0.5841 C 0 0 0 0 0 0 2.0939 -0.0338 -0.0331 C 0 0 0 0 0 0 1.7538 -1.0588 -1.0318 C 0 0 0 0 0 0 2.6324 -1.7129 -1.6003 O 0 0 0 0 0 0 3.5047 0.2232 0.2978 C 0 0 0 0 0 0 4.2460 1.1687 -0.4493 C 0 0 0 0 0 0 5.6083 1.3783 -0.1590 C 0 0 0 0 0 0 6.2372 0.6441 0.8648 C 0 0 0 0 0 0 5.5025 -0.3053 1.6007 C 0 0 0 0 0 0 4.1397 -0.5228 1.3186 C 0 0 0 0 0 0 3.2709 -1.6970 2.2444 Cl 0 0 0 0 0 0 3.5089 2.0900 -1.7139 Cl 0 0 0 0 0 0 -1.3253 1.1599 0.9016 C 0 0 0 0 0 0 -2.6075 0.9200 0.5935 N 0 0 0 0 0 0 -2.8284 -0.0137 -0.3134 C 0 0 0 0 0 0 -1.9288 -0.7386 -0.9457 N 0 0 0 0 0 0 -4.1216 -0.3034 -0.6484 N 0 0 0 0 0 0 -5.3103 0.0589 -0.1285 C 0 0 0 0 0 0 -5.5898 1.3844 0.2638 C 0 0 0 0 0 0 -6.8593 1.6808 0.7879 C 0 0 0 0 0 0 -7.7990 0.6431 0.9012 C 0 0 0 0 0 0 -7.5451 -0.6248 0.5265 N 0 0 0 0 0 0 -6.3268 -0.9028 0.0266 C 0 0 0 0 0 0 -0.5657 -1.7888 -3.0792 H 0 0 0 0 0 0 0.8405 -2.7905 -2.7725 H 0 0 0 0 0 0 -0.6113 -3.0122 -1.8118 H 0 0 0 0 0 0 1.3802 1.4274 1.3177 H 0 0 0 0 0 0 6.1717 2.1029 -0.7291 H 0 0 0 0 0 0 7.2833 0.8051 1.0818 H 0 0 0 0 0 0 5.9845 -0.8743 2.3826 H 0 0 0 0 0 0 -1.1334 1.9222 1.6423 H 0 0 0 0 0 0 -4.1520 -1.1123 -1.2482 H 0 0 0 0 0 0 -4.8549 2.1690 0.1595 H 0 0 0 0 0 0 -7.1072 2.6844 1.0980 H 0 0 0 0 0 0 -8.7836 0.8375 1.3003 H 0 0 0 0 0 0 -6.1605 -1.9307 -0.2620 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 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 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 35 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 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 27 40 1 0 0 0 M END > ZINC03815354 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -140.094 > 0.000129292 > 1 $$$$ ZINC00838734 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 0.0214 2.2509 2.2515 C 0 0 0 0 0 0 -0.4054 1.2454 1.2650 N 0 0 0 0 0 0 0.6346 0.5139 0.6028 C 0 0 0 0 0 0 0.2695 -0.4549 -0.3429 C 0 0 0 0 0 0 -1.1426 -0.6742 -0.6112 C 0 0 0 0 0 0 -2.0968 0.0319 0.0268 C 0 0 0 0 0 0 -1.7375 1.0537 1.0222 C 0 0 0 0 0 0 -2.6050 1.7066 1.6089 O 0 0 0 0 0 0 -3.5136 -0.2242 -0.2779 C 0 0 0 0 0 0 -4.1675 0.5243 -1.2847 C 0 0 0 0 0 0 -5.5353 0.3075 -1.5419 C 0 0 0 0 0 0 -6.2562 -0.6437 -0.7947 C 0 0 0 0 0 0 -5.6084 -1.3803 0.2155 C 0 0 0 0 0 0 -4.2409 -1.1713 0.4808 C 0 0 0 0 0 0 -3.4806 -2.0954 1.7295 Cl 0 0 0 0 0 0 -3.3164 1.7011 -2.2237 Cl 0 0 0 0 0 0 1.3039 -1.1570 -0.9776 C 0 0 0 0 0 0 2.5909 -0.9170 -0.6936 N 0 0 0 0 0 0 2.8358 0.0137 0.2120 C 0 0 0 0 0 0 1.9426 0.7347 0.8642 N 0 0 0 0 0 0 4.1375 0.3082 0.5314 N 0 0 0 0 0 0 5.3451 -0.0682 0.0646 C 0 0 0 0 0 0 5.6135 -1.3933 -0.3472 C 0 0 0 0 0 0 6.8953 -1.7521 -0.8078 C 0 0 0 0 0 0 7.9229 -0.7913 -0.8546 C 0 0 0 0 0 0 7.6662 0.5284 -0.4374 C 0 0 0 0 0 0 6.3840 0.8867 0.0232 C 0 0 0 0 0 0 -0.7911 2.7750 2.7554 H 0 0 0 0 0 0 0.6388 3.0057 1.7641 H 0 0 0 0 0 0 0.6240 1.7758 3.0260 H 0 0 0 0 0 0 -1.4085 -1.4246 -1.3423 H 0 0 0 0 0 0 -6.0318 0.8783 -2.3133 H 0 0 0 0 0 0 -7.3062 -0.8043 -0.9925 H 0 0 0 0 0 0 -6.1610 -2.1062 0.7943 H 0 0 0 0 0 0 1.0982 -1.9168 -1.7172 H 0 0 0 0 0 0 4.1674 1.0998 1.1504 H 0 0 0 0 0 0 4.8394 -2.1459 -0.3121 H 0 0 0 0 0 0 7.0872 -2.7668 -1.1239 H 0 0 0 0 0 0 8.9061 -1.0668 -1.2086 H 0 0 0 0 0 0 8.4530 1.2677 -0.4707 H 0 0 0 0 0 0 6.2071 1.9050 0.3371 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 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 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 35 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 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 25 39 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 M END > ZINC00838734 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -89.7983 > 0.000162101 > 1 $$$$ ZINC00601820 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 -0.0016 2.2673 2.2381 C 0 0 0 0 0 0 -0.4235 1.2571 1.2542 N 0 0 0 0 0 0 0.6199 0.5332 0.5893 C 0 0 0 0 0 0 0.2601 -0.4394 -0.3540 C 0 0 0 0 0 0 -1.1512 -0.6704 -0.6172 C 0 0 0 0 0 0 -2.1090 0.0285 0.0232 C 0 0 0 0 0 0 -1.7549 1.0542 1.0163 C 0 0 0 0 0 0 -2.6254 1.7007 1.6054 O 0 0 0 0 0 0 -3.5247 -0.2396 -0.2765 C 0 0 0 0 0 0 -4.1879 0.5023 -1.2822 C 0 0 0 0 0 0 -5.5547 0.2741 -1.5346 C 0 0 0 0 0 0 -6.2654 -0.6819 -0.7838 C 0 0 0 0 0 0 -5.6083 -1.4120 0.2252 C 0 0 0 0 0 0 -4.2418 -1.1916 0.4858 C 0 0 0 0 0 0 -3.4696 -2.1077 1.7330 Cl 0 0 0 0 0 0 -3.3491 1.6847 -2.2253 Cl 0 0 0 0 0 0 1.2972 -1.1343 -0.9916 C 0 0 0 0 0 0 2.5836 -0.8831 -0.7123 N 0 0 0 0 0 0 2.8271 0.0506 0.1917 C 0 0 0 0 0 0 1.9276 0.7643 0.8459 N 0 0 0 0 0 0 4.1292 0.3571 0.5112 N 0 0 0 0 0 0 5.3544 -0.0096 0.0754 C 0 0 0 0 0 0 5.6498 -1.3021 -0.4002 C 0 0 0 0 0 0 6.9604 -1.5979 -0.8115 C 0 0 0 0 0 0 7.9666 -0.7048 -0.7623 N 0 0 0 0 0 0 7.6899 0.5270 -0.2970 C 0 0 0 0 0 0 6.4106 0.9201 0.1369 C 0 0 0 0 0 0 -0.8167 2.7863 2.7431 H 0 0 0 0 0 0 0.6088 3.0261 1.7481 H 0 0 0 0 0 0 0.6062 1.7980 3.0120 H 0 0 0 0 0 0 -1.4138 -1.4238 -1.3467 H 0 0 0 0 0 0 -6.0585 0.8397 -2.3052 H 0 0 0 0 0 0 -7.3148 -0.8513 -0.9780 H 0 0 0 0 0 0 -6.1532 -2.1416 0.8067 H 0 0 0 0 0 0 1.0949 -1.8966 -1.7296 H 0 0 0 0 0 0 4.1464 1.1416 1.1387 H 0 0 0 0 0 0 4.8866 -2.0638 -0.4610 H 0 0 0 0 0 0 7.2080 -2.5803 -1.1856 H 0 0 0 0 0 0 8.5150 1.2232 -0.2662 H 0 0 0 0 0 0 6.2619 1.9267 0.4972 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 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 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 32 1 0 0 0 12 13 2 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 35 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 36 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 37 1 0 0 0 24 25 1 0 0 0 24 38 1 0 0 0 25 26 2 0 0 0 26 27 1 0 0 0 26 39 1 0 0 0 27 40 1 0 0 0 M END > ZINC00601820 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -109.95 > 4.70239e-05 > 1 $$$$ ZINC03815288 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.3787 -2.7852 1.7649 C 0 0 0 0 0 0 0.7369 -1.5750 1.0076 N 0 0 0 0 0 0 -0.3500 -0.7746 0.5250 C 0 0 0 0 0 0 -0.0512 0.3880 -0.1999 C 0 0 0 0 0 0 1.3431 0.7294 -0.4312 C 0 0 0 0 0 0 2.3427 -0.0452 0.0344 C 0 0 0 0 0 0 2.0531 -1.2689 0.7976 C 0 0 0 0 0 0 2.9625 -1.9842 1.2270 O 0 0 0 0 0 0 3.7392 0.3405 -0.2244 C 0 0 0 0 0 0 4.4084 -0.1509 -1.3700 C 0 0 0 0 0 0 5.7588 0.1839 -1.5898 C 0 0 0 0 0 0 6.4476 0.9970 -0.6694 C 0 0 0 0 0 0 5.7850 1.4764 0.4769 C 0 0 0 0 0 0 4.4347 1.1477 0.7063 C 0 0 0 0 0 0 3.6552 1.7556 2.1254 Cl 0 0 0 0 0 0 3.5963 -1.1514 -2.5234 Cl 0 0 0 0 0 0 -1.1304 1.1548 -0.6612 C 0 0 0 0 0 0 -2.3992 0.7974 -0.4193 N 0 0 0 0 0 0 -2.5798 -0.3152 0.2711 C 0 0 0 0 0 0 -1.6406 -1.1103 0.7479 N 0 0 0 0 0 0 -3.8595 -0.7359 0.5341 N 0 0 0 0 0 0 -5.0940 -0.3386 0.1592 C 0 0 0 0 0 0 -6.0859 -1.3212 -0.0494 C 0 0 0 0 0 0 -7.3922 -0.9489 -0.4224 C 0 0 0 0 0 0 -7.7204 0.4102 -0.5845 C 0 0 0 0 0 0 -6.7426 1.3986 -0.3712 C 0 0 0 0 0 0 -5.4354 1.0258 0.0042 C 0 0 0 0 0 0 -7.0721 2.7134 -0.5283 O 0 0 0 0 0 0 -0.2182 -3.4485 1.1385 H 0 0 0 0 0 0 1.2254 -3.3654 2.1327 H 0 0 0 0 0 0 -0.2236 -2.5133 2.6320 H 0 0 0 0 0 0 1.5583 1.6284 -0.9917 H 0 0 0 0 0 0 6.2670 -0.1902 -2.4669 H 0 0 0 0 0 0 7.4846 1.2483 -0.8397 H 0 0 0 0 0 0 6.3134 2.0954 1.1876 H 0 0 0 0 0 0 -0.9759 2.0623 -1.2262 H 0 0 0 0 0 0 -3.8368 -1.6387 0.9770 H 0 0 0 0 0 0 -5.8548 -2.3702 0.0671 H 0 0 0 0 0 0 -8.1444 -1.7063 -0.5855 H 0 0 0 0 0 0 -8.7223 0.6958 -0.8715 H 0 0 0 0 0 0 -4.6913 1.7887 0.1765 H 0 0 0 0 0 0 -6.3418 3.2995 -0.4019 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC03815288 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -86.7134 > 9.52222e-05 > 1 $$$$ ZINC03815350 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -0.0961 -3.8610 0.4472 C 0 0 0 0 0 0 0.0553 -2.7172 1.4652 C 0 0 0 0 0 0 0.4365 -1.4445 0.8174 N 0 0 0 0 0 0 -0.6136 -0.5520 0.4061 C 0 0 0 0 0 0 -0.2559 0.6656 -0.1924 C 0 0 0 0 0 0 1.1534 0.9704 -0.3755 C 0 0 0 0 0 0 2.1146 0.1090 0.0097 C 0 0 0 0 0 0 1.7665 -1.1748 0.6361 C 0 0 0 0 0 0 2.6416 -1.9747 0.9809 O 0 0 0 0 0 0 3.5284 0.4586 -0.2010 C 0 0 0 0 0 0 4.1851 0.0642 -1.3904 C 0 0 0 0 0 0 5.5505 0.3611 -1.5682 C 0 0 0 0 0 0 6.2662 1.0397 -0.5632 C 0 0 0 0 0 0 5.6157 1.4215 0.6259 C 0 0 0 0 0 0 4.2506 1.1295 0.8139 C 0 0 0 0 0 0 3.4866 1.6137 2.2879 Cl 0 0 0 0 0 0 3.3400 -0.7710 -2.6471 Cl 0 0 0 0 0 0 -1.2926 1.5215 -0.5900 C 0 0 0 0 0 0 -2.5793 1.1953 -0.4086 N 0 0 0 0 0 0 -2.8230 0.0279 0.1611 C 0 0 0 0 0 0 -1.9235 -0.8499 0.5685 N 0 0 0 0 0 0 -4.1251 -0.3665 0.3623 N 0 0 0 0 0 0 -5.3499 0.1124 0.0527 C 0 0 0 0 0 0 -5.6497 1.4876 -0.0032 C 0 0 0 0 0 0 -6.9596 1.8912 -0.3120 C 0 0 0 0 0 0 -7.9613 1.0230 -0.5471 N 0 0 0 0 0 0 -7.6805 -0.2913 -0.4824 C 0 0 0 0 0 0 -6.4014 -0.7946 -0.1824 C 0 0 0 0 0 0 0.8398 -4.0492 -0.0805 H 0 0 0 0 0 0 -0.3842 -4.7869 0.9456 H 0 0 0 0 0 0 -0.8620 -3.6323 -0.2946 H 0 0 0 0 0 0 0.7847 -3.0009 2.2260 H 0 0 0 0 0 0 -0.8733 -2.6001 2.0239 H 0 0 0 0 0 0 1.4120 1.9138 -0.8356 H 0 0 0 0 0 0 6.0492 0.0615 -2.4787 H 0 0 0 0 0 0 7.3144 1.2622 -0.7019 H 0 0 0 0 0 0 6.1646 1.9366 1.4011 H 0 0 0 0 0 0 -1.0893 2.4733 -1.0584 H 0 0 0 0 0 0 -4.1411 -1.3069 0.7158 H 0 0 0 0 0 0 -4.8902 2.2335 0.1788 H 0 0 0 0 0 0 -7.2105 2.9402 -0.3665 H 0 0 0 0 0 0 -8.5020 -0.9660 -0.6733 H 0 0 0 0 0 0 -6.2491 -1.8628 -0.1490 H 0 0 0 0 0 0 1 2 1 0 0 0 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 1 0 0 0 3 4 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 34 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 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 35 1 0 0 0 13 14 2 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 38 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 39 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 40 1 0 0 0 25 26 1 0 0 0 25 41 1 0 0 0 26 27 2 0 0 0 27 28 1 0 0 0 27 42 1 0 0 0 28 43 1 0 0 0 M END > ZINC03815350 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -98.4689 > 9.12812e-05 > 1 $$$$ ZINC03815520 3D Structure written by MMmdl. 42 45 0 0 1 0 999 V2000 0.4688 -2.9257 -1.4503 C 0 0 0 0 0 0 0.8277 -1.6407 -0.8287 N 0 0 0 0 0 0 -0.2580 -0.7798 -0.4613 C 0 0 0 0 0 0 0.0416 0.4546 0.1327 C 0 0 0 0 0 0 1.4355 0.8064 0.3506 C 0 0 0 0 0 0 2.4340 -0.0260 -0.0047 C 0 0 0 0 0 0 2.1435 -1.3258 -0.6292 C 0 0 0 0 0 0 3.0519 -2.0944 -0.9564 O 0 0 0 0 0 0 3.8301 0.3727 0.2356 C 0 0 0 0 0 0 4.5526 1.0600 -0.7680 C 0 0 0 0 0 0 5.9024 1.3993 -0.5514 C 0 0 0 0 0 0 6.5378 1.0488 0.6554 C 0 0 0 0 0 0 5.8221 0.3545 1.6496 C 0 0 0 0 0 0 4.4720 0.0103 1.4432 C 0 0 0 0 0 0 3.6266 -0.8422 2.6880 Cl 0 0 0 0 0 0 3.8072 1.5078 -2.2629 Cl 0 0 0 0 0 0 -1.0366 1.2793 0.4833 C 0 0 0 0 0 0 -2.3046 0.9085 0.2597 N 0 0 0 0 0 0 -2.4864 -0.2725 -0.3050 C 0 0 0 0 0 0 -1.5483 -1.1262 -0.6699 N 0 0 0 0 0 0 -3.7661 -0.7068 -0.5443 N 0 0 0 0 0 0 -4.9998 -0.2522 -0.2479 C 0 0 0 0 0 0 -5.3242 1.1226 -0.2895 C 0 0 0 0 0 0 -6.6300 1.5582 0.0065 C 0 0 0 0 0 0 -7.6251 0.6194 0.3393 C 0 0 0 0 0 0 -7.3128 -0.7516 0.3730 C 0 0 0 0 0 0 -6.0066 -1.1860 0.0774 C 0 0 0 0 0 0 -8.8929 1.0266 0.6276 O 0 0 0 0 0 0 -0.1155 -2.7484 -2.3535 H 0 0 0 0 0 0 1.3151 -3.5516 -1.7346 H 0 0 0 0 0 0 -0.1462 -3.5079 -0.7638 H 0 0 0 0 0 0 1.6511 1.7612 0.8092 H 0 0 0 0 0 0 6.4514 1.9267 -1.3182 H 0 0 0 0 0 0 7.5745 1.3076 0.8160 H 0 0 0 0 0 0 6.3094 0.0791 2.5738 H 0 0 0 0 0 0 -0.8817 2.2434 0.9449 H 0 0 0 0 0 0 -3.7480 -1.6561 -0.8758 H 0 0 0 0 0 0 -4.5742 1.8549 -0.5497 H 0 0 0 0 0 0 -6.8524 2.6139 -0.0277 H 0 0 0 0 0 0 -8.0768 -1.4717 0.6267 H 0 0 0 0 0 0 -5.7887 -2.2432 0.1116 H 0 0 0 0 0 0 -9.0091 1.9633 0.5925 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 1 0 0 0 2 3 1 0 0 0 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 32 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 33 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 40 1 0 0 0 27 41 1 0 0 0 28 42 1 0 0 0 M END > ZINC03815520 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -100.074 > 8.59202e-05 > 1 $$$$ ZINC02047503 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 -0.5534 2.0380 2.3765 C 0 0 0 0 0 0 -1.0169 1.1111 1.3313 N 0 0 0 0 0 0 -0.0058 0.3712 0.6346 C 0 0 0 0 0 0 -0.4067 -0.5253 -0.3663 C 0 0 0 0 0 0 -1.8250 -0.6641 -0.6547 C 0 0 0 0 0 0 -2.7513 0.0491 0.0157 C 0 0 0 0 0 0 -2.3540 0.9971 1.0681 C 0 0 0 0 0 0 -3.1954 1.6588 1.6824 O 0 0 0 0 0 0 -4.1756 -0.1235 -0.3118 C 0 0 0 0 0 0 -4.7843 0.7065 -1.2825 C 0 0 0 0 0 0 -6.1582 0.5681 -1.5603 C 0 0 0 0 0 0 -6.9298 -0.3856 -0.8690 C 0 0 0 0 0 0 -6.3267 -1.2035 0.1056 C 0 0 0 0 0 0 -4.9535 -1.0734 0.3911 C 0 0 0 0 0 0 -4.2491 -2.0961 1.5948 Cl 0 0 0 0 0 0 -3.8703 1.8894 -2.1523 Cl 0 0 0 0 0 0 0.6000 -1.2369 -1.0342 C 0 0 0 0 0 0 1.8941 -1.0714 -0.7306 N 0 0 0 0 0 0 2.1734 -0.2060 0.2281 C 0 0 0 0 0 0 1.3088 0.5179 0.9147 N 0 0 0 0 0 0 3.4847 0.0104 0.5697 N 0 0 0 0 0 0 4.6759 -0.4001 0.0893 C 0 0 0 0 0 0 4.8857 -1.7206 -0.3665 C 0 0 0 0 0 0 6.1507 -2.1180 -0.8392 C 0 0 0 0 0 0 7.2178 -1.2004 -0.8553 C 0 0 0 0 0 0 7.0241 0.1185 -0.3944 C 0 0 0 0 0 0 5.7540 0.5110 0.0780 C 0 0 0 0 0 0 8.1668 1.1178 -0.4190 C 0 0 0 0 0 0 9.4130 0.5432 -0.0818 O 0 0 0 0 0 0 -1.3463 2.5571 2.9155 H 0 0 0 0 0 0 0.0893 2.7993 1.9341 H 0 0 0 0 0 0 0.0334 1.4955 3.1181 H 0 0 0 0 0 0 -2.1187 -1.3601 -1.4278 H 0 0 0 0 0 0 -6.6202 1.2011 -2.3041 H 0 0 0 0 0 0 -7.9843 -0.4860 -1.0824 H 0 0 0 0 0 0 -6.9181 -1.9317 0.6417 H 0 0 0 0 0 0 0.3662 -1.9435 -1.8169 H 0 0 0 0 0 0 3.5472 0.7606 1.2358 H 0 0 0 0 0 0 4.0796 -2.4396 -0.3549 H 0 0 0 0 0 0 6.3020 -3.1291 -1.1870 H 0 0 0 0 0 0 8.1890 -1.5089 -1.2157 H 0 0 0 0 0 0 5.6110 1.5231 0.4264 H 0 0 0 0 0 0 8.2308 1.5517 -1.4176 H 0 0 0 0 0 0 7.9610 1.9349 0.2739 H 0 0 0 0 0 0 10.0757 1.2163 -0.1074 H 0 0 0 0 0 0 1 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 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 28 43 1 0 0 0 28 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC02047503 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -92.3814 > 9.7476e-05 > 1 $$$$ ZINC03815223 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.5961 2.0444 -2.3930 C 0 0 0 0 0 0 1.0483 1.1118 -1.3480 N 0 0 0 0 0 0 0.0297 0.3665 -0.6682 C 0 0 0 0 0 0 0.4193 -0.5339 0.3338 C 0 0 0 0 0 0 1.8340 -0.6716 0.6397 C 0 0 0 0 0 0 2.7677 0.0448 -0.0169 C 0 0 0 0 0 0 2.3825 0.9952 -1.0716 C 0 0 0 0 0 0 3.2313 1.6559 -1.6768 O 0 0 0 0 0 0 4.1881 -0.1279 0.3270 C 0 0 0 0 0 0 4.7860 0.7029 1.3037 C 0 0 0 0 0 0 6.1567 0.5647 1.5971 C 0 0 0 0 0 0 6.9359 -0.3898 0.9155 C 0 0 0 0 0 0 6.3436 -1.2087 -0.0649 C 0 0 0 0 0 0 4.9738 -1.0788 -0.3660 C 0 0 0 0 0 0 4.2828 -2.1027 -1.5764 Cl 0 0 0 0 0 0 3.8623 1.8865 2.1623 Cl 0 0 0 0 0 0 -0.5946 -1.2510 0.9845 C 0 0 0 0 0 0 -1.8851 -1.0881 0.6639 N 0 0 0 0 0 0 -2.1535 -0.2176 -0.2936 C 0 0 0 0 0 0 -1.2812 0.5103 -0.9657 N 0 0 0 0 0 0 -3.4606 -0.0029 -0.6525 N 0 0 0 0 0 0 -4.6601 -0.4096 -0.1865 C 0 0 0 0 0 0 -4.8738 -1.7202 0.2928 C 0 0 0 0 0 0 -6.1460 -2.1102 0.7499 C 0 0 0 0 0 0 -7.2189 -1.1992 0.7264 C 0 0 0 0 0 0 -7.0256 0.1169 0.2394 C 0 0 0 0 0 0 -5.7449 0.4934 -0.2151 C 0 0 0 0 0 0 -8.0162 1.0731 0.1750 O 0 0 0 0 0 0 -9.3134 0.7265 0.6372 C 0 0 0 0 0 0 -0.0726 2.7880 -1.9588 H 0 0 0 0 0 0 1.3932 2.5866 -2.9023 H 0 0 0 0 0 0 0.0397 1.5010 -3.1570 H 0 0 0 0 0 0 2.1190 -1.3696 1.4143 H 0 0 0 0 0 0 6.6103 1.1985 2.3454 H 0 0 0 0 0 0 7.9879 -0.4900 1.1408 H 0 0 0 0 0 0 6.9410 -1.9375 -0.5936 H 0 0 0 0 0 0 -0.3695 -1.9612 1.7665 H 0 0 0 0 0 0 -3.5144 0.7565 -1.3097 H 0 0 0 0 0 0 -4.0654 -2.4367 0.3128 H 0 0 0 0 0 0 -6.2974 -3.1138 1.1186 H 0 0 0 0 0 0 -8.1793 -1.5358 1.0854 H 0 0 0 0 0 0 -5.6065 1.4993 -0.5831 H 0 0 0 0 0 0 -9.9760 1.5848 0.5260 H 0 0 0 0 0 0 -9.3009 0.4547 1.6936 H 0 0 0 0 0 0 -9.7373 -0.0941 0.0569 H 0 0 0 0 0 0 1 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 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 41 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03815223 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -84.3563 > 6.99153e-05 > 1 $$$$ ZINC03815309 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 0.8121 -3.0890 -1.0284 C 0 0 0 0 0 0 1.1764 -1.7307 -0.5937 N 0 0 0 0 0 0 0.0946 -0.8187 -0.3631 C 0 0 0 0 0 0 0.3998 0.4862 0.0499 C 0 0 0 0 0 0 1.7947 0.8562 0.2270 C 0 0 0 0 0 0 2.7892 -0.0257 0.0046 C 0 0 0 0 0 0 2.4929 -1.4001 -0.4279 C 0 0 0 0 0 0 3.3974 -2.2151 -0.6299 O 0 0 0 0 0 0 4.1865 0.3938 0.1979 C 0 0 0 0 0 0 4.9242 0.9202 -0.8886 C 0 0 0 0 0 0 6.2747 1.2782 -0.7103 C 0 0 0 0 0 0 6.8959 1.1051 0.5415 C 0 0 0 0 0 0 6.1652 0.5701 1.6197 C 0 0 0 0 0 0 4.8141 0.2088 1.4523 C 0 0 0 0 0 0 3.9501 -0.4453 2.8002 Cl 0 0 0 0 0 0 4.1966 1.1477 -2.4409 Cl 0 0 0 0 0 0 -0.6745 1.3599 0.2697 C 0 0 0 0 0 0 -1.9433 0.9687 0.0918 N 0 0 0 0 0 0 -2.1307 -0.2792 -0.2999 C 0 0 0 0 0 0 -1.1967 -1.1832 -0.5302 N 0 0 0 0 0 0 -3.4120 -0.7348 -0.4849 N 0 0 0 0 0 0 -4.6441 -0.2306 -0.2735 C 0 0 0 0 0 0 -4.9561 1.1233 -0.5221 C 0 0 0 0 0 0 -6.2619 1.6037 -0.3090 C 0 0 0 0 0 0 -7.2815 0.7470 0.1482 C 0 0 0 0 0 0 -6.9702 -0.6138 0.3885 C 0 0 0 0 0 0 -5.6638 -1.0951 0.1751 C 0 0 0 0 0 0 -8.5288 1.3024 0.3293 O 0 0 0 0 0 0 -9.5736 0.4646 0.8012 C 0 0 0 0 0 0 0.2272 -3.0384 -1.9472 H 0 0 0 0 0 0 1.6558 -3.7515 -1.2232 H 0 0 0 0 0 0 0.1959 -3.5663 -0.2662 H 0 0 0 0 0 0 2.0144 1.8658 0.5448 H 0 0 0 0 0 0 6.8352 1.6827 -1.5408 H 0 0 0 0 0 0 7.9332 1.3775 0.6730 H 0 0 0 0 0 0 6.6415 0.4306 2.5794 H 0 0 0 0 0 0 -0.5157 2.3792 0.5897 H 0 0 0 0 0 0 -3.3992 -1.7213 -0.6785 H 0 0 0 0 0 0 -4.1989 1.8057 -0.8792 H 0 0 0 0 0 0 -6.4846 2.6429 -0.4995 H 0 0 0 0 0 0 -7.7159 -1.3107 0.7374 H 0 0 0 0 0 0 -5.4539 -2.1369 0.3681 H 0 0 0 0 0 0 -9.7760 -0.3505 0.1052 H 0 0 0 0 0 0 -9.3412 0.0527 1.7842 H 0 0 0 0 0 0 -10.4880 1.0499 0.8975 H 0 0 0 0 0 0 1 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 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 24 40 1 0 0 0 25 26 2 0 0 0 25 28 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 42 1 0 0 0 28 29 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 29 45 1 0 0 0 M END > ZINC03815309 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -92.7365 > 0.000215967 > 1 $$$$ ZINC03815556 3D Structure written by MMmdl. 44 47 0 0 1 0 999 V2000 0.1838 2.3975 1.9025 C 0 0 0 0 0 0 0.7043 1.2942 1.0791 N 0 0 0 0 0 0 -0.2618 0.3761 0.5513 C 0 0 0 0 0 0 0.1936 -0.6907 -0.2373 C 0 0 0 0 0 0 1.6206 -0.8185 -0.4850 C 0 0 0 0 0 0 2.5037 0.0632 0.0238 C 0 0 0 0 0 0 2.0488 1.1910 0.8516 C 0 0 0 0 0 0 2.8506 2.0059 1.3168 O 0 0 0 0 0 0 3.9388 -0.1058 -0.2549 C 0 0 0 0 0 0 4.7501 -0.8476 0.6358 C 0 0 0 0 0 0 6.1316 -0.9688 0.3892 C 0 0 0 0 0 0 6.7096 -0.3468 -0.7341 C 0 0 0 0 0 0 5.9043 0.4014 -1.6141 C 0 0 0 0 0 0 4.5217 0.5290 -1.3768 C 0 0 0 0 0 0 3.5661 1.4566 -2.4803 Cl 0 0 0 0 0 0 4.0774 -1.6262 2.0258 Cl 0 0 0 0 0 0 -0.7706 -1.5742 -0.7435 C 0 0 0 0 0 0 -2.0756 -1.4105 -0.4864 N 0 0 0 0 0 0 -2.4020 -0.3785 0.2690 C 0 0 0 0 0 0 -1.5850 0.5138 0.7905 N 0 0 0 0 0 0 -3.7219 -0.1660 0.5455 N 0 0 0 0 0 0 -4.8653 -0.7071 0.0856 C 0 0 0 0 0 0 -4.9951 -2.0801 -0.2188 C 0 0 0 0 0 0 -6.1404 -2.6279 -0.6696 N 0 0 0 0 0 0 -7.2007 -1.8202 -0.8418 C 0 0 0 0 0 0 -7.1792 -0.4435 -0.5633 C 0 0 0 0 0 0 -5.9829 0.1311 -0.0839 C 0 0 0 0 0 0 -5.8353 1.4660 0.2385 O 0 0 0 0 0 0 -6.9463 2.3260 0.0365 C 0 0 0 0 0 0 -0.3785 1.9955 2.7458 H 0 0 0 0 0 0 0.9432 3.0632 2.3133 H 0 0 0 0 0 0 -0.4964 3.0097 1.3099 H 0 0 0 0 0 0 1.9567 -1.6465 -1.0932 H 0 0 0 0 0 0 6.7486 -1.5383 1.0692 H 0 0 0 0 0 0 7.7704 -0.4392 -0.9176 H 0 0 0 0 0 0 6.3467 0.8847 -2.4732 H 0 0 0 0 0 0 -0.4942 -2.4173 -1.3595 H 0 0 0 0 0 0 -3.8619 0.7359 0.9744 H 0 0 0 0 0 0 -4.1815 -2.7747 -0.0753 H 0 0 0 0 0 0 -8.1025 -2.2883 -1.2080 H 0 0 0 0 0 0 -8.0774 0.1309 -0.7220 H 0 0 0 0 0 0 -7.2506 2.3442 -1.0109 H 0 0 0 0 0 0 -6.6708 3.3424 0.3175 H 0 0 0 0 0 0 -7.7953 2.0313 0.6547 H 0 0 0 0 0 0 1 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 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 34 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 37 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 39 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 40 1 0 0 0 26 27 1 0 0 0 26 41 1 0 0 0 27 28 1 0 0 0 28 29 1 0 0 0 29 42 1 0 0 0 29 43 1 0 0 0 29 44 1 0 0 0 M END > ZINC03815556 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -152.541 > 8.46771e-05 > 1 $$$$ ZINC03815299 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 1.0412 -2.9591 1.7557 C 0 0 0 0 0 0 1.3013 -1.7351 0.9809 N 0 0 0 0 0 0 0.1545 -1.0472 0.4620 C 0 0 0 0 0 0 0.3634 0.1268 -0.2761 C 0 0 0 0 0 0 1.7242 0.5951 -0.4814 C 0 0 0 0 0 0 2.7808 -0.0785 0.0139 C 0 0 0 0 0 0 2.5885 -1.3194 0.7800 C 0 0 0 0 0 0 3.5530 -1.9557 1.2164 O 0 0 0 0 0 0 4.1407 0.4308 -0.2256 C 0 0 0 0 0 0 4.8534 0.0312 -1.3808 C 0 0 0 0 0 0 6.1692 0.4902 -1.5861 C 0 0 0 0 0 0 6.7821 1.3357 -0.6417 C 0 0 0 0 0 0 6.0783 1.7216 0.5151 C 0 0 0 0 0 0 4.7621 1.2686 0.7305 C 0 0 0 0 0 0 3.9349 1.7638 2.1659 Cl 0 0 0 0 0 0 4.1405 -1.0112 -2.5622 Cl 0 0 0 0 0 0 -0.7726 0.7786 -0.7794 C 0 0 0 0 0 0 -1.9998 0.2942 -0.5699 N 0 0 0 0 0 0 -2.1015 -0.8038 0.1538 C 0 0 0 0 0 0 -1.1013 -1.5052 0.6617 N 0 0 0 0 0 0 -3.3457 -1.3231 0.4021 N 0 0 0 0 0 0 -4.6049 -0.9558 0.0853 C 0 0 0 0 0 0 -5.5329 -1.9596 -0.2653 C 0 0 0 0 0 0 -6.8651 -1.6222 -0.5699 C 0 0 0 0 0 0 -7.2795 -0.2779 -0.5127 C 0 0 0 0 0 0 -6.3676 0.7376 -0.1517 C 0 0 0 0 0 0 -5.0308 0.3899 0.1429 C 0 0 0 0 0 0 -6.8186 2.1703 -0.0748 C 0 0 0 0 0 0 -8.0075 2.4387 -0.3609 O 0 0 0 0 0 0 -5.9975 3.0455 0.2796 O 0 5 0 0 0 0 0.5763 -3.7072 1.1135 H 0 0 0 0 0 0 1.9237 -3.4148 2.2048 H 0 0 0 0 0 0 0.3484 -2.7417 2.5693 H 0 0 0 0 0 0 1.8631 1.5060 -1.0465 H 0 0 0 0 0 0 6.7088 0.1866 -2.4714 H 0 0 0 0 0 0 7.7922 1.6837 -0.8017 H 0 0 0 0 0 0 6.5475 2.3651 1.2450 H 0 0 0 0 0 0 -0.6941 1.6848 -1.3619 H 0 0 0 0 0 0 -3.2800 -2.2190 0.8476 H 0 0 0 0 0 0 -5.2309 -2.9946 -0.3115 H 0 0 0 0 0 0 -7.5729 -2.3888 -0.8445 H 0 0 0 0 0 0 -8.3013 -0.0072 -0.7399 H 0 0 0 0 0 0 -4.3441 1.1775 0.4195 H 0 0 0 0 0 0 1 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 3 20 2 0 0 0 3 4 1 0 0 0 4 5 1 0 0 0 4 17 2 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 2 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 16 1 0 0 0 11 12 1 0 0 0 11 35 1 0 0 0 12 13 2 0 0 0 12 36 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 22 27 2 0 0 0 22 23 1 0 0 0 23 24 2 0 0 0 23 40 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 26 2 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 26 28 1 0 0 0 27 43 1 0 0 0 28 29 2 0 0 0 28 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03815299 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -98.3305 > 5.78517e-05 > 1 $$$$ ZINC03815545 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 8.4301 1.5490 1.4641 C 0 0 0 0 0 0 6.9328 1.2291 1.2918 C 0 0 0 0 0 0 6.5474 2.7849 -0.6490 C 0 0 0 0 0 0 5.7861 3.8488 0.1598 C 0 0 0 0 0 0 6.9514 0.2992 -1.1166 C 0 0 0 0 0 0 6.4809 -0.9247 -0.6445 O 0 0 0 0 0 0 5.1200 -1.1487 -0.6369 C 0 0 0 0 0 0 4.6398 -2.1134 0.2699 C 0 0 0 0 0 0 3.2610 -2.3732 0.3832 C 0 0 0 0 0 0 2.3370 -1.6681 -0.4131 C 0 0 0 0 0 0 2.8155 -0.7284 -1.3504 C 0 0 0 0 0 0 4.1935 -0.4691 -1.4665 C 0 0 0 0 0 0 1.0237 -1.9287 -0.2843 N 0 0 0 0 0 0 -0.1130 -1.1598 -0.2597 C 0 0 0 0 0 0 -0.0031 0.1429 -0.4639 N 0 0 0 0 0 0 -1.1464 0.8458 -0.4251 C 0 0 0 0 0 0 -2.3809 0.2318 -0.1733 C 0 0 0 0 0 0 -3.6452 0.9476 -0.1201 C 0 0 0 0 0 0 -4.8136 0.3239 0.1403 C 0 0 0 0 0 0 -4.8363 -1.1432 0.3281 C 0 0 0 0 0 0 -5.8898 -1.7605 0.5024 O 0 0 0 0 0 0 -3.6350 -1.7986 0.2991 N 0 0 0 0 0 0 -2.3839 -1.1525 0.0395 C 0 0 0 0 0 0 -1.2163 -1.8342 -0.0073 N 0 0 0 0 0 0 -3.5927 -3.2556 0.5110 C 0 0 0 0 0 0 -6.0610 1.1231 0.1214 C 0 0 0 0 0 0 -6.2984 2.0465 -0.9233 C 0 0 0 0 0 0 -7.4712 2.8269 -0.9299 C 0 0 0 0 0 0 -8.4122 2.6949 0.1089 C 0 0 0 0 0 0 -8.1802 1.7817 1.1550 C 0 0 0 0 0 0 -7.0081 1.0009 1.1635 C 0 0 0 0 0 0 6.4130 1.4116 -0.0946 N 0 3 0 0 0 0 9.0642 0.9285 0.8310 H 0 0 0 0 0 0 8.6597 2.5948 1.2587 H 0 0 0 0 0 0 8.7371 1.3598 2.4940 H 0 0 0 0 0 0 6.3503 1.8409 1.9813 H 0 0 0 0 0 0 6.7499 0.1999 1.6053 H 0 0 0 0 0 0 7.5988 3.0588 -0.7460 H 0 0 0 0 0 0 6.1450 2.7840 -1.6634 H 0 0 0 0 0 0 5.8297 4.8143 -0.3471 H 0 0 0 0 0 0 4.7313 3.5953 0.2758 H 0 0 0 0 0 0 6.2121 3.9991 1.1524 H 0 0 0 0 0 0 8.0419 0.2782 -1.1185 H 0 0 0 0 0 0 6.6323 0.4806 -2.1439 H 0 0 0 0 0 0 5.3323 -2.6608 0.8937 H 0 0 0 0 0 0 2.9208 -3.1130 1.0945 H 0 0 0 0 0 0 2.1202 -0.2060 -1.9931 H 0 0 0 0 0 0 4.4962 0.2418 -2.2185 H 0 0 0 0 0 0 0.8037 -2.8724 -0.0073 H 0 0 0 0 0 0 -1.0725 1.9099 -0.5953 H 0 0 0 0 0 0 -3.6203 2.0153 -0.2869 H 0 0 0 0 0 0 -2.8412 -3.5066 1.2599 H 0 0 0 0 0 0 -4.5293 -3.6957 0.8550 H 0 0 0 0 0 0 -3.3184 -3.7536 -0.4190 H 0 0 0 0 0 0 -5.5911 2.1534 -1.7324 H 0 0 0 0 0 0 -7.6523 3.5246 -1.7347 H 0 0 0 0 0 0 -9.3139 3.2904 0.1020 H 0 0 0 0 0 0 -8.9034 1.6763 1.9507 H 0 0 0 0 0 0 -6.8452 0.3021 1.9717 H 0 0 0 0 0 0 5.4161 1.2555 -0.0130 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 32 1 0 0 0 2 36 1 0 0 0 2 37 1 0 0 0 3 4 1 0 0 0 3 32 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 32 1 0 0 0 5 43 1 0 0 0 5 44 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 45 1 0 0 0 9 10 1 0 0 0 9 46 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 47 1 0 0 0 12 48 1 0 0 0 13 14 1 0 0 0 13 49 1 0 0 0 14 24 2 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 16 50 1 0 0 0 17 23 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 51 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 1 0 0 0 25 52 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 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 29 30 2 0 0 0 29 57 1 0 0 0 30 31 1 0 0 0 30 58 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 M CHG 1 32 1 M END > ZINC03815545 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -54.0764 > 6.26581e-05 > 1 $$$$ ZINC03815509 3D Structure written by MMmdl. 63 66 0 0 1 0 999 V2000 3.2118 -3.7495 1.2113 C 0 0 0 0 0 0 3.4426 -3.1077 -0.1681 C 0 0 0 0 0 0 3.4361 -1.6301 -0.1038 N 0 0 0 0 0 0 2.1858 -0.9534 -0.3078 C 0 0 0 0 0 0 2.1727 0.4475 -0.2605 C 0 0 0 0 0 0 3.4212 1.1501 -0.0162 C 0 0 0 0 0 0 4.5902 0.4993 0.1584 C 0 0 0 0 0 0 4.6133 -0.9791 0.1573 C 0 0 0 0 0 0 5.6472 -1.6131 0.3857 O 0 0 0 0 0 0 5.8047 1.2942 0.4561 C 0 0 0 0 0 0 7.0134 1.0435 -0.2323 C 0 0 0 0 0 0 8.1584 1.8187 0.0347 C 0 0 0 0 0 0 8.1032 2.8542 0.9868 C 0 0 0 0 0 0 6.9017 3.1144 1.6727 C 0 0 0 0 0 0 5.7554 2.3398 1.4072 C 0 0 0 0 0 0 0.9433 1.0937 -0.4509 C 0 0 0 0 0 0 -0.1891 0.4059 -0.6649 N 0 0 0 0 0 0 -0.0723 -0.9103 -0.7026 C 0 0 0 0 0 0 1.0258 -1.6160 -0.5267 N 0 0 0 0 0 0 -1.1991 -1.6638 -0.9163 N 0 0 0 0 0 0 -2.5027 -1.3776 -1.0817 C 0 0 0 0 0 0 -2.9255 -0.3189 -1.9129 C 0 0 0 0 0 0 -4.2955 -0.0414 -2.0709 C 0 0 0 0 0 0 -5.2626 -0.8059 -1.3915 C 0 0 0 0 0 0 -4.8423 -1.8913 -0.5862 C 0 0 0 0 0 0 -3.4708 -2.1737 -0.4365 C 0 0 0 0 0 0 -6.5813 -0.4436 -1.5489 O 0 0 0 0 0 0 -7.3947 -0.4740 -0.4172 C 0 0 0 0 0 0 -6.8741 2.0129 0.0362 C 0 0 0 0 0 0 -8.2951 2.6043 -0.0353 C 0 0 0 0 0 0 -7.3336 0.4637 1.9661 C 0 0 0 0 0 0 -6.5888 1.3090 3.0131 C 0 0 0 0 0 0 -6.8034 0.6280 0.5863 N 0 3 0 0 0 0 3.2150 -4.8372 1.1365 H 0 0 0 0 0 0 3.9959 -3.4678 1.9155 H 0 0 0 0 0 0 2.2529 -3.4489 1.6343 H 0 0 0 0 0 0 2.6872 -3.4645 -0.8682 H 0 0 0 0 0 0 4.3809 -3.4755 -0.5876 H 0 0 0 0 0 0 3.3877 2.2303 0.0085 H 0 0 0 0 0 0 7.0717 0.2507 -0.9646 H 0 0 0 0 0 0 9.0807 1.6156 -0.4903 H 0 0 0 0 0 0 8.9838 3.4461 1.1925 H 0 0 0 0 0 0 6.8614 3.9071 2.4057 H 0 0 0 0 0 0 4.8438 2.5472 1.9479 H 0 0 0 0 0 0 0.8640 2.1706 -0.4238 H 0 0 0 0 0 0 -0.9827 -2.6420 -0.8097 H 0 0 0 0 0 0 -2.1974 0.2848 -2.4373 H 0 0 0 0 0 0 -4.5969 0.7704 -2.7174 H 0 0 0 0 0 0 -5.5473 -2.5429 -0.0933 H 0 0 0 0 0 0 -3.1659 -3.0083 0.1796 H 0 0 0 0 0 0 -8.4149 -0.2212 -0.7088 H 0 0 0 0 0 0 -7.4230 -1.4664 0.0336 H 0 0 0 0 0 0 -6.2373 2.6712 0.6280 H 0 0 0 0 0 0 -6.4352 2.0198 -0.9628 H 0 0 0 0 0 0 -8.2639 3.6009 -0.4787 H 0 0 0 0 0 0 -8.9639 2.0078 -0.6557 H 0 0 0 0 0 0 -8.7504 2.7165 0.9489 H 0 0 0 0 0 0 -8.4031 0.6769 1.9941 H 0 0 0 0 0 0 -7.2312 -0.5854 2.2482 H 0 0 0 0 0 0 -6.9459 1.0716 4.0167 H 0 0 0 0 0 0 -5.5146 1.1185 3.0019 H 0 0 0 0 0 0 -6.7469 2.3788 2.8717 H 0 0 0 0 0 0 -5.8125 0.4345 0.6592 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 2 37 1 0 0 0 2 38 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 19 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 16 2 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 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 2 0 0 0 13 42 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 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 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 1 0 0 0 28 33 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 29 30 1 0 0 0 29 33 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 32 1 0 0 0 31 33 1 0 0 0 31 58 1 0 0 0 31 59 1 0 0 0 32 60 1 0 0 0 32 61 1 0 0 0 32 62 1 0 0 0 33 63 1 0 0 0 M CHG 1 33 1 M END > ZINC03815509 > 13 > CORINA 3.44 0027 09.01.2008 > 1 > -41.7507 > 6.37434e-05 > 1 $$$$ ZINC03832237 3D Structure written by MMmdl. 49 52 0 0 1 0 999 V2000 -7.7201 -2.0243 -0.1196 C 0 0 0 0 0 0 -6.6677 -2.1738 -1.0437 C 0 0 0 0 0 0 -5.5568 -1.3094 -0.9931 C 0 0 0 0 0 0 -5.4973 -0.2897 -0.0199 C 0 0 0 0 0 0 -6.5519 -0.1442 0.9084 C 0 0 0 0 0 0 -7.6612 -1.0106 0.8565 C 0 0 0 0 0 0 -4.3782 0.5667 0.0228 N 0 0 0 0 0 0 -4.5322 1.9050 0.0424 C 0 0 0 0 0 0 -3.4090 2.6207 0.0681 N 0 0 0 0 0 0 -2.4390 1.6294 0.0556 C 0 0 0 0 0 0 -3.0140 0.3240 0.0254 C 0 0 0 0 0 0 -2.2176 -0.8344 0.0098 C 0 0 0 0 0 0 -0.8141 -0.7027 0.0222 C 0 0 0 0 0 0 -0.2130 0.5838 0.0510 C 0 0 0 0 0 0 -1.0327 1.7319 0.0669 C 0 0 0 0 0 0 1.1459 0.8039 0.0656 O 0 0 0 0 0 0 2.0148 -0.3150 0.0810 C 0 0 0 0 0 0 3.4447 0.2365 0.1133 C 0 0 0 0 0 0 4.5123 -0.8694 0.1560 C 0 0 0 0 0 0 6.3946 0.3302 -0.9475 C 0 0 0 0 0 0 7.8271 0.8617 -0.7526 C 0 0 0 0 0 0 8.6631 -0.2102 -0.3403 O 0 0 0 0 0 0 8.2725 -0.7698 0.9051 C 0 0 0 0 0 0 6.8560 -1.3573 0.7609 C 0 0 0 0 0 0 5.8921 -0.3278 0.2899 N 0 3 0 0 0 0 -8.5729 -2.6874 -0.1591 H 0 0 0 0 0 0 -6.7148 -2.9505 -1.7933 H 0 0 0 0 0 0 -4.7567 -1.4266 -1.7096 H 0 0 0 0 0 0 -6.5148 0.6227 1.6688 H 0 0 0 0 0 0 -8.4675 -0.8990 1.5673 H 0 0 0 0 0 0 -5.5045 2.3791 0.0303 H 0 0 0 0 0 0 -2.6858 -1.8069 -0.0055 H 0 0 0 0 0 0 -0.2245 -1.6069 0.0101 H 0 0 0 0 0 0 -0.5917 2.7153 0.0884 H 0 0 0 0 0 0 1.8245 -0.9306 0.9619 H 0 0 0 0 0 0 1.8645 -0.9267 -0.8103 H 0 0 0 0 0 0 3.5779 0.8701 -0.7637 H 0 0 0 0 0 0 3.5444 0.8863 0.9840 H 0 0 0 0 0 0 4.2965 -1.5128 1.0115 H 0 0 0 0 0 0 4.4407 -1.5049 -0.7291 H 0 0 0 0 0 0 6.3818 -0.3815 -1.7756 H 0 0 0 0 0 0 5.7485 1.1594 -1.2370 H 0 0 0 0 0 0 8.2094 1.2698 -1.6891 H 0 0 0 0 0 0 7.8549 1.6696 -0.0192 H 0 0 0 0 0 0 8.9805 -1.5527 1.1800 H 0 0 0 0 0 0 8.3123 -0.0142 1.6918 H 0 0 0 0 0 0 6.5337 -1.7653 1.7207 H 0 0 0 0 0 0 6.8785 -2.1911 0.0559 H 0 0 0 0 0 0 5.8538 0.3806 1.0118 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 2 3 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 29 1 0 0 0 6 30 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 10 15 2 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 14 2 0 0 0 13 33 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 18 38 1 0 0 0 19 25 1 0 0 0 19 39 1 0 0 0 19 40 1 0 0 0 20 21 1 0 0 0 20 25 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 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 M CHG 1 25 1 M END > ZINC03832237 > 14 > CORINA 3.44 0027 09.01.2008 > 1 > 48.2619 > 6.12226e-05 > 1 $$$$ ZINC03832242 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -7.9570 2.5038 0.2093 C 0 0 0 0 0 0 -7.9969 1.5418 -0.8187 C 0 0 0 0 0 0 -6.9961 0.5540 -0.9004 C 0 0 0 0 0 0 -5.9516 0.5259 0.0500 C 0 0 0 0 0 0 -5.9115 1.4940 1.0753 C 0 0 0 0 0 0 -6.9141 2.4800 1.1556 C 0 0 0 0 0 0 -4.9402 -0.4538 -0.0217 N 0 0 0 0 0 0 -5.2499 -1.7615 -0.1145 C 0 0 0 0 0 0 -4.2187 -2.6031 -0.1612 N 0 0 0 0 0 0 -3.1387 -1.7358 -0.0826 C 0 0 0 0 0 0 -3.5571 -0.3747 0.0085 C 0 0 0 0 0 0 -2.6312 0.6794 0.0971 C 0 0 0 0 0 0 -1.2529 0.3834 0.0979 C 0 0 0 0 0 0 -0.8063 -0.9619 0.0097 C 0 0 0 0 0 0 -1.7543 -2.0028 -0.0789 C 0 0 0 0 0 0 0.5176 -1.3397 0.0028 O 0 0 0 0 0 0 1.5121 -0.3325 0.0695 C 0 0 0 0 0 0 2.8724 -1.0385 0.0262 C 0 0 0 0 0 0 4.0626 -0.0702 0.0976 C 0 0 0 0 0 0 5.4114 -0.8123 0.0409 C 0 0 0 0 0 0 6.8226 0.9939 -0.9311 C 0 0 0 0 0 0 8.0545 1.8873 -0.6913 C 0 0 0 0 0 0 9.1766 1.0616 -0.4154 O 0 0 0 0 0 0 9.0145 0.2816 0.7603 C 0 0 0 0 0 0 7.8168 -0.6663 0.5638 C 0 0 0 0 0 0 6.5808 0.0886 0.2258 N 0 3 0 0 0 0 -8.7268 3.2602 0.2716 H 0 0 0 0 0 0 -8.7955 1.5629 -1.5465 H 0 0 0 0 0 0 -7.0329 -0.1718 -1.7001 H 0 0 0 0 0 0 -5.1181 1.4785 1.8086 H 0 0 0 0 0 0 -6.8853 3.2172 1.9450 H 0 0 0 0 0 0 -6.2712 -2.1172 -0.1418 H 0 0 0 0 0 0 -2.9817 1.6985 0.1563 H 0 0 0 0 0 0 -0.5596 1.2080 0.1650 H 0 0 0 0 0 0 -1.4283 -3.0282 -0.1468 H 0 0 0 0 0 0 1.4157 0.3528 -0.7744 H 0 0 0 0 0 0 1.4116 0.2383 0.9941 H 0 0 0 0 0 0 2.9217 -1.7508 0.8514 H 0 0 0 0 0 0 2.9295 -1.6292 -0.8896 H 0 0 0 0 0 0 3.9777 0.6380 -0.7270 H 0 0 0 0 0 0 3.9915 0.5098 1.0190 H 0 0 0 0 0 0 5.4165 -1.5651 0.8320 H 0 0 0 0 0 0 5.5058 -1.3605 -0.8990 H 0 0 0 0 0 0 6.9747 0.4026 -1.8365 H 0 0 0 0 0 0 5.9565 1.6304 -1.1139 H 0 0 0 0 0 0 8.2648 2.4865 -1.5782 H 0 0 0 0 0 0 7.8850 2.5852 0.1306 H 0 0 0 0 0 0 9.9259 -0.2918 0.9342 H 0 0 0 0 0 0 8.8736 0.9267 1.6293 H 0 0 0 0 0 0 7.6650 -1.2518 1.4725 H 0 0 0 0 0 0 8.0437 -1.3772 -0.2337 H 0 0 0 0 0 0 6.3723 0.6699 1.0270 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 2 3 2 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 31 1 0 0 0 7 11 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 2 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 17 36 1 0 0 0 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 26 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 22 1 0 0 0 21 26 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 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 M CHG 1 26 1 M END > ZINC03832242 > 15 > CORINA 3.44 0027 09.01.2008 > 1 > 50.9799 > 8.21963e-05 > 1 $$$$ ZINC03832260 3D Structure written by MMmdl. 50 52 0 0 1 0 999 V2000 9.5105 -3.3436 0.2061 C 0 0 0 0 0 0 8.0359 -3.1178 -0.1466 C 0 0 0 0 0 0 7.5288 -1.7392 0.2995 C 0 0 0 0 0 0 6.0507 -1.5158 -0.0553 C 0 0 0 0 0 0 5.5347 -0.1347 0.3920 C 0 0 0 0 0 0 4.0713 0.1243 0.0171 C 0 0 0 0 0 0 3.3607 -0.8005 -0.3714 O 0 0 0 0 0 0 3.6627 1.3996 0.1342 N 0 0 0 0 0 0 2.3814 1.9615 -0.1280 C 0 0 0 0 0 0 2.3181 3.3556 -0.3341 C 0 0 0 0 0 0 1.0835 3.9825 -0.5850 C 0 0 0 0 0 0 -0.1005 3.2236 -0.6212 C 0 0 0 0 0 0 -0.0622 1.8307 -0.3944 C 0 0 0 0 0 0 1.1815 1.2074 -0.1522 C 0 0 0 0 0 0 -1.1740 1.0680 -0.4338 N 0 0 0 0 0 0 -2.4776 1.2231 -0.0332 C 0 0 0 0 0 0 -2.8731 2.3955 0.4320 N 0 0 0 0 0 0 -4.1519 2.4868 0.8209 C 0 0 0 0 0 0 -5.0308 1.3990 0.7369 C 0 0 0 0 0 0 -4.5085 0.1984 0.2263 C 0 0 0 0 0 0 -3.2154 0.1322 -0.1501 N 0 0 0 0 0 0 -5.3033 -1.0447 0.0738 C 0 0 0 0 0 0 -4.6935 -2.3193 0.0495 C 0 0 0 0 0 0 -5.4840 -3.4767 -0.0878 C 0 0 0 0 0 0 -6.8745 -3.3274 -0.2004 C 0 0 0 0 0 0 -7.4824 -2.1278 -0.1809 N 0 0 0 0 0 0 -6.7104 -1.0268 -0.0498 C 0 0 0 0 0 0 9.8417 -4.3293 -0.1221 H 0 0 0 0 0 0 10.1502 -2.6026 -0.2742 H 0 0 0 0 0 0 9.6737 -3.2812 1.2825 H 0 0 0 0 0 0 7.4317 -3.8988 0.3173 H 0 0 0 0 0 0 7.9032 -3.2269 -1.2239 H 0 0 0 0 0 0 8.1369 -0.9618 -0.1654 H 0 0 0 0 0 0 7.6639 -1.6348 1.3771 H 0 0 0 0 0 0 5.4447 -2.2971 0.4070 H 0 0 0 0 0 0 5.9133 -1.6235 -1.1327 H 0 0 0 0 0 0 6.1536 0.6441 -0.0546 H 0 0 0 0 0 0 5.6312 -0.0389 1.4738 H 0 0 0 0 0 0 4.3786 2.0563 0.3983 H 0 0 0 0 0 0 3.2150 3.9574 -0.3120 H 0 0 0 0 0 0 1.0405 5.0485 -0.7521 H 0 0 0 0 0 0 -1.0388 3.7203 -0.8221 H 0 0 0 0 0 0 1.2001 0.1437 0.0296 H 0 0 0 0 0 0 -0.9989 0.1040 -0.6612 H 0 0 0 0 0 0 -4.4801 3.4408 1.2062 H 0 0 0 0 0 0 -6.0532 1.5006 1.0666 H 0 0 0 0 0 0 -3.6212 -2.4140 0.1402 H 0 0 0 0 0 0 -5.0323 -4.4574 -0.1078 H 0 0 0 0 0 0 -7.5139 -4.1913 -0.3076 H 0 0 0 0 0 0 -7.2494 -0.0913 -0.0491 H 0 0 0 0 0 0 1 2 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 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 42 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 46 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 47 1 0 0 0 24 25 1 0 0 0 24 48 1 0 0 0 25 26 2 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 M END > ZINC03832260 > 16 > CORINA 3.44 0027 09.01.2008 > 1 > -112.955 > 9.21256e-05 > 1 $$$$ ZINC03834041 3D Structure written by MMmdl. 47 50 0 0 1 0 999 V2000 -3.3350 2.1242 -0.1439 C 0 0 0 0 0 0 -3.3494 0.6908 0.3215 C 0 0 0 0 0 0 -4.5150 -0.0788 0.6465 C 0 0 0 0 0 0 -4.0900 -1.3254 1.0131 C 0 0 0 0 0 0 -2.7196 -1.3318 0.9225 N 0 0 0 0 0 0 -2.2512 -0.1122 0.4985 C 0 0 0 0 0 0 -0.8521 0.1498 0.3096 C 0 0 0 0 0 0 0.2830 -0.5711 0.4637 C 0 0 0 0 0 0 1.6441 -0.1079 0.2067 C 0 0 0 0 0 0 2.1451 1.1265 -0.2403 C 0 0 0 0 0 0 3.5450 1.2589 -0.3897 C 0 0 0 0 0 0 4.4310 0.1844 -0.1016 C 0 0 0 0 0 0 3.8933 -1.0488 0.3463 C 0 0 0 0 0 0 2.5002 -1.1558 0.4882 C 0 0 0 0 0 0 1.7361 -2.2447 0.9088 N 0 0 0 0 0 0 0.4251 -1.9621 0.9155 C 0 0 0 0 0 0 -0.4345 -2.7740 1.2534 O 0 0 0 0 0 0 5.8876 0.3490 -0.2654 C 0 0 0 0 0 0 6.6700 -0.6700 -0.8547 C 0 0 0 0 0 0 8.0613 -0.5152 -1.0121 C 0 0 0 0 0 0 8.6915 0.6659 -0.5791 C 0 0 0 0 0 0 7.9265 1.6894 0.0097 C 0 0 0 0 0 0 6.5354 1.5297 0.1636 C 0 0 0 0 0 0 -5.9542 0.3841 0.5935 C 0 0 0 0 0 0 -6.4949 0.4697 -0.8460 C 0 0 0 0 0 0 -7.9219 1.0175 -0.9100 C 0 0 0 0 0 0 -8.5399 1.2053 0.1616 O 0 0 0 0 0 0 -8.3753 1.2430 -2.0522 O 0 5 0 0 0 0 -2.6388 2.7122 0.4530 H 0 0 0 0 0 0 -3.0331 2.1739 -1.1896 H 0 0 0 0 0 0 -4.3227 2.5766 -0.0558 H 0 0 0 0 0 0 -4.6419 -2.2004 1.3237 H 0 0 0 0 0 0 -2.1121 -2.1234 1.1297 H 0 0 0 0 0 0 -0.6904 1.1571 -0.0398 H 0 0 0 0 0 0 1.4832 1.9496 -0.4660 H 0 0 0 0 0 0 3.9424 2.1999 -0.7416 H 0 0 0 0 0 0 4.5385 -1.8821 0.5818 H 0 0 0 0 0 0 2.1218 -3.1351 1.1757 H 0 0 0 0 0 0 6.1992 -1.5782 -1.2016 H 0 0 0 0 0 0 8.6435 -1.3027 -1.4683 H 0 0 0 0 0 0 9.7585 0.7869 -0.6992 H 0 0 0 0 0 0 8.4052 2.5978 0.3455 H 0 0 0 0 0 0 5.9625 2.3209 0.6252 H 0 0 0 0 0 0 -6.5743 -0.2982 1.1760 H 0 0 0 0 0 0 -6.0351 1.3554 1.0824 H 0 0 0 0 0 0 -5.8635 1.1188 -1.4508 H 0 0 0 0 0 0 -6.4841 -0.5134 -1.3142 H 0 0 0 0 0 0 1 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 24 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 34 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 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 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 2 0 0 0 26 28 1 0 0 0 M CHG 1 28 -1 M END > ZINC03834041 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 1.09328 > 9.28842e-05 > 1 $$$$ ZINC03834020 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.1183 -2.0911 -0.9124 C 0 0 0 0 0 0 -3.1484 -0.6427 -0.4972 C 0 0 0 0 0 0 -4.3258 0.1567 -0.3258 C 0 0 0 0 0 0 -3.9250 1.4027 0.0739 C 0 0 0 0 0 0 -2.5517 1.3797 0.1286 N 0 0 0 0 0 0 -2.0613 0.1445 -0.2163 C 0 0 0 0 0 0 -0.6546 -0.1433 -0.2349 C 0 0 0 0 0 0 0.4675 0.5650 0.0320 C 0 0 0 0 0 0 1.8403 0.0724 -0.0460 C 0 0 0 0 0 0 2.3669 -1.1833 -0.3933 C 0 0 0 0 0 0 3.7717 -1.3431 -0.3680 C 0 0 0 0 0 0 4.6377 -0.2749 -0.0052 C 0 0 0 0 0 0 4.0745 0.9800 0.3391 C 0 0 0 0 0 0 2.6769 1.1140 0.3079 C 0 0 0 0 0 0 1.8893 2.2273 0.6026 N 0 0 0 0 0 0 0.5817 1.9670 0.4573 C 0 0 0 0 0 0 -0.2949 2.8055 0.6593 O 0 0 0 0 0 0 6.0998 -0.4684 0.0141 C 0 0 0 0 0 0 6.9681 0.5188 -0.5046 C 0 0 0 0 0 0 8.3648 0.3364 -0.4871 C 0 0 0 0 0 0 8.9141 -0.8409 0.0531 C 0 0 0 0 0 0 8.0629 -1.8329 0.5738 C 0 0 0 0 0 0 6.6670 -1.6457 0.5525 C 0 0 0 0 0 0 -4.7062 2.6263 0.4158 C 0 0 0 0 0 0 -5.7573 -0.2884 -0.5348 C 0 0 0 0 0 0 -6.3588 -0.9426 0.7225 C 0 0 0 0 0 0 -7.7982 -1.4170 0.5126 C 0 0 0 0 0 0 -8.3487 -1.1945 -0.5888 O 0 0 0 0 0 0 -8.3313 -2.0047 1.4779 O 0 5 0 0 0 0 -4.0895 -2.5602 -0.7538 H 0 0 0 0 0 0 -2.3832 -2.6431 -0.3283 H 0 0 0 0 0 0 -2.8656 -2.1736 -1.9689 H 0 0 0 0 0 0 -1.9523 2.1593 0.3953 H 0 0 0 0 0 0 -0.4711 -1.1633 -0.5323 H 0 0 0 0 0 0 1.7207 -2.0025 -0.6724 H 0 0 0 0 0 0 4.1897 -2.3012 -0.6409 H 0 0 0 0 0 0 4.7029 1.8092 0.6283 H 0 0 0 0 0 0 2.2574 3.1183 0.8912 H 0 0 0 0 0 0 6.5610 1.4237 -0.9317 H 0 0 0 0 0 0 9.0137 1.0998 -0.8911 H 0 0 0 0 0 0 9.9851 -0.9831 0.0677 H 0 0 0 0 0 0 8.4791 -2.7381 0.9917 H 0 0 0 0 0 0 6.0266 -2.4125 0.9640 H 0 0 0 0 0 0 -5.0393 3.1336 -0.4893 H 0 0 0 0 0 0 -5.5917 2.3631 0.9957 H 0 0 0 0 0 0 -4.1149 3.3266 1.0053 H 0 0 0 0 0 0 -6.3623 0.5702 -0.8274 H 0 0 0 0 0 0 -5.8007 -0.9829 -1.3741 H 0 0 0 0 0 0 -5.7619 -1.8018 1.0243 H 0 0 0 0 0 0 -6.3513 -0.2396 1.5540 H 0 0 0 0 0 0 1 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 25 1 0 0 0 4 5 1 0 0 0 4 24 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 34 1 0 0 0 8 16 1 0 0 0 8 9 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 35 1 0 0 0 11 12 1 0 0 0 11 36 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 22 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 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 2 0 0 0 27 29 1 0 0 0 M CHG 1 29 -1 M END > ZINC03834020 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > -1.48024 > 8.16183e-05 > 1 $$$$ ZINC03834046 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 7.3408 -0.7662 -0.1025 C 0 0 0 0 0 0 5.9032 -1.1914 0.0163 C 0 0 0 0 0 0 5.4500 -2.4297 0.3854 C 0 0 0 0 0 0 4.0761 -2.3813 0.3690 N 0 0 0 0 0 0 3.6398 -1.1334 -0.0002 C 0 0 0 0 0 0 4.7545 -0.3730 -0.2375 C 0 0 0 0 0 0 4.7368 1.0720 -0.6908 C 0 0 0 0 0 0 4.2589 2.0438 0.4080 C 0 0 0 0 0 0 3.3886 3.1499 -0.1806 C 0 0 0 0 0 0 3.8944 4.2893 -0.2609 O 0 0 0 0 0 0 2.2502 -0.7901 -0.0855 C 0 0 0 0 0 0 1.0874 -1.4499 0.1032 C 0 0 0 0 0 0 -0.2490 -0.8811 -0.0214 C 0 0 0 0 0 0 -0.6857 0.4179 -0.3312 C 0 0 0 0 0 0 -2.0791 0.6533 -0.3713 C 0 0 0 0 0 0 -3.0192 -0.3819 -0.1093 C 0 0 0 0 0 0 -2.5429 -1.6807 0.2047 C 0 0 0 0 0 0 -1.1546 -1.8905 0.2409 C 0 0 0 0 0 0 -0.4402 -3.0557 0.5309 N 0 0 0 0 0 0 0.8857 -2.8553 0.4708 C 0 0 0 0 0 0 1.7137 -3.7390 0.6971 O 0 0 0 0 0 0 -4.4681 -0.1106 -0.1602 C 0 0 0 0 0 0 -5.3532 -1.0243 -0.7726 C 0 0 0 0 0 0 -6.7353 -0.7646 -0.8213 C 0 0 0 0 0 0 -7.2535 0.4151 -0.2558 C 0 0 0 0 0 0 -6.3861 1.3471 0.3640 C 0 0 0 0 0 0 -5.0048 1.0693 0.4018 C 0 0 0 0 0 0 -6.8024 2.5250 0.9452 O 0 0 0 0 0 0 -8.1809 2.8561 0.8780 C 0 0 0 0 0 0 2.2345 2.8323 -0.5463 O 0 5 0 0 0 0 7.5107 0.1389 0.4812 H 0 0 0 0 0 0 8.0101 -1.5447 0.2624 H 0 0 0 0 0 0 7.5841 -0.5556 -1.1438 H 0 0 0 0 0 0 5.9724 -3.3341 0.6590 H 0 0 0 0 0 0 3.4362 -3.1413 0.5946 H 0 0 0 0 0 0 5.7248 1.3715 -1.0370 H 0 0 0 0 0 0 4.0877 1.1285 -1.5667 H 0 0 0 0 0 0 3.6383 1.5266 1.1387 H 0 0 0 0 0 0 5.1010 2.4635 0.9566 H 0 0 0 0 0 0 2.1201 0.2501 -0.3520 H 0 0 0 0 0 0 0.0218 1.2157 -0.5284 H 0 0 0 0 0 0 -2.4222 1.6487 -0.6146 H 0 0 0 0 0 0 -3.2292 -2.4849 0.4220 H 0 0 0 0 0 0 -0.8696 -3.9331 0.7679 H 0 0 0 0 0 0 -4.9681 -1.9281 -1.2216 H 0 0 0 0 0 0 -7.3988 -1.4710 -1.2976 H 0 0 0 0 0 0 -8.3178 0.5822 -0.3112 H 0 0 0 0 0 0 -4.3452 1.7792 0.8801 H 0 0 0 0 0 0 -8.5203 2.9416 -0.1551 H 0 0 0 0 0 0 -8.7929 2.1205 1.4015 H 0 0 0 0 0 0 -8.3420 3.8209 1.3587 H 0 0 0 0 0 0 1 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 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 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 2 0 0 0 9 30 1 0 0 0 11 12 2 0 0 0 11 40 1 0 0 0 12 20 1 0 0 0 12 13 1 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 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 43 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 44 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 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 CHG 1 30 -1 M END > ZINC03834046 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 1.03051 > 8.30751e-05 > 1 $$$$ ZINC03815546 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 3.9205 1.7827 -1.1009 C 0 0 0 0 0 0 4.0200 0.3939 -0.5241 C 0 0 0 0 0 0 5.2328 -0.3145 -0.2346 C 0 0 0 0 0 0 4.8802 -1.5300 0.2823 C 0 0 0 0 0 0 3.5079 -1.5781 0.3110 N 0 0 0 0 0 0 2.9668 -0.4123 -0.1734 C 0 0 0 0 0 0 1.5491 -0.1959 -0.2462 C 0 0 0 0 0 0 0.4548 -0.9291 0.0650 C 0 0 0 0 0 0 -0.9374 -0.5136 -0.0859 C 0 0 0 0 0 0 -1.5140 0.6774 -0.5590 C 0 0 0 0 0 0 -2.9250 0.7686 -0.5793 C 0 0 0 0 0 0 -3.7484 -0.3042 -0.1390 C 0 0 0 0 0 0 -3.1351 -1.4923 0.3333 C 0 0 0 0 0 0 -1.7324 -1.5586 0.3451 C 0 0 0 0 0 0 -0.9009 -2.5999 0.7585 N 0 0 0 0 0 0 0.3961 -2.2895 0.6172 C 0 0 0 0 0 0 1.3066 -3.0599 0.9168 O 0 0 0 0 0 0 -5.2182 -0.1842 -0.1728 C 0 0 0 0 0 0 -6.0219 -1.2590 -0.6113 C 0 0 0 0 0 0 -7.4238 -1.1422 -0.6441 C 0 0 0 0 0 0 -8.0439 0.0536 -0.2373 C 0 0 0 0 0 0 -7.2595 1.1455 0.2069 C 0 0 0 0 0 0 -5.8571 1.0092 0.2319 C 0 0 0 0 0 0 -7.7761 2.3526 0.6247 O 0 0 0 0 0 0 -9.1859 2.5197 0.6100 C 0 0 0 0 0 0 6.6470 0.1776 -0.4490 C 0 0 0 0 0 0 7.0815 1.2081 0.6097 C 0 0 0 0 0 0 8.4816 1.7678 0.3503 C 0 0 0 0 0 0 9.1652 1.2682 -0.5708 O 0 0 0 0 0 0 8.8477 2.7037 1.0928 O 0 5 0 0 0 0 3.5331 2.4715 -0.3507 H 0 0 0 0 0 0 4.8966 2.1469 -1.4213 H 0 0 0 0 0 0 3.2560 1.7905 -1.9640 H 0 0 0 0 0 0 5.4840 -2.3546 0.6318 H 0 0 0 0 0 0 2.9457 -2.3587 0.6473 H 0 0 0 0 0 0 1.3264 0.7838 -0.6382 H 0 0 0 0 0 0 -0.9006 1.4992 -0.8983 H 0 0 0 0 0 0 -3.3806 1.6761 -0.9483 H 0 0 0 0 0 0 -3.7302 -2.3221 0.6844 H 0 0 0 0 0 0 -1.2336 -3.4773 1.1221 H 0 0 0 0 0 0 -5.5611 -2.1802 -0.9372 H 0 0 0 0 0 0 -8.0250 -1.9720 -0.9856 H 0 0 0 0 0 0 -9.1208 0.1079 -0.2762 H 0 0 0 0 0 0 -5.2632 1.8418 0.5798 H 0 0 0 0 0 0 -9.5884 2.4198 -0.3989 H 0 0 0 0 0 0 -9.6788 1.8044 1.2696 H 0 0 0 0 0 0 -9.4328 3.5199 0.9655 H 0 0 0 0 0 0 7.3307 -0.6720 -0.4331 H 0 0 0 0 0 0 6.7275 0.6093 -1.4471 H 0 0 0 0 0 0 6.3877 2.0470 0.6302 H 0 0 0 0 0 0 7.0706 0.7598 1.6020 H 0 0 0 0 0 0 1 2 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 26 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 16 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 18 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 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 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 2 0 0 0 28 30 1 0 0 0 M CHG 1 30 -1 M END > ZINC03815546 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > 1.89609 > 8.63965e-05 > 1 $$$$ ZINC03834035 3D Structure written by MMmdl. 54 57 0 0 1 0 999 V2000 -3.6616 -2.0519 -1.0619 C 0 0 0 0 0 0 -3.7875 -0.6454 -0.5360 C 0 0 0 0 0 0 -5.0160 0.0498 -0.2861 C 0 0 0 0 0 0 -4.6984 1.2879 0.2027 C 0 0 0 0 0 0 -3.3262 1.3623 0.2347 N 0 0 0 0 0 0 -2.7547 0.1966 -0.2121 C 0 0 0 0 0 0 -1.3314 0.0168 -0.2756 C 0 0 0 0 0 0 -0.2586 0.7851 0.0259 C 0 0 0 0 0 0 1.1448 0.4050 -0.1142 C 0 0 0 0 0 0 1.7548 -0.7776 -0.5659 C 0 0 0 0 0 0 3.1678 -0.8311 -0.5805 C 0 0 0 0 0 0 3.9606 0.2704 -0.1553 C 0 0 0 0 0 0 3.3140 1.4491 0.2956 C 0 0 0 0 0 0 1.9100 1.4779 0.3021 C 0 0 0 0 0 0 1.0494 2.5031 0.6956 N 0 0 0 0 0 0 -0.2383 2.1561 0.5549 C 0 0 0 0 0 0 -1.1694 2.9085 0.8363 O 0 0 0 0 0 0 5.4332 0.1895 -0.1828 C 0 0 0 0 0 0 6.2093 1.2783 -0.6362 C 0 0 0 0 0 0 7.6139 1.1987 -0.6629 C 0 0 0 0 0 0 8.2645 0.0268 -0.2349 C 0 0 0 0 0 0 7.5082 -1.0785 0.2246 C 0 0 0 0 0 0 6.1025 -0.9797 0.2432 C 0 0 0 0 0 0 8.0556 -2.2643 0.6635 O 0 0 0 0 0 0 9.4694 -2.3933 0.6564 C 0 0 0 0 0 0 -5.5590 2.4210 0.6498 C 0 0 0 0 0 0 -6.4156 -0.4820 -0.5082 C 0 0 0 0 0 0 -6.9467 -1.2653 0.7061 C 0 0 0 0 0 0 -8.3547 -1.8210 0.4831 C 0 0 0 0 0 0 -8.9359 -1.5677 -0.5957 O 0 0 0 0 0 0 -8.8328 -2.5021 1.4153 O 0 5 0 0 0 0 -4.5902 -2.6043 -0.9171 H 0 0 0 0 0 0 -2.8707 -2.5885 -0.5393 H 0 0 0 0 0 0 -3.4342 -2.0355 -2.1272 H 0 0 0 0 0 0 -2.7796 2.1617 0.5516 H 0 0 0 0 0 0 -1.0801 -0.9613 -0.6534 H 0 0 0 0 0 0 1.1649 -1.6209 -0.8936 H 0 0 0 0 0 0 3.6489 -1.7320 -0.9333 H 0 0 0 0 0 0 3.8853 2.3003 0.6348 H 0 0 0 0 0 0 1.3571 3.3952 1.0449 H 0 0 0 0 0 0 5.7250 2.1814 -0.9783 H 0 0 0 0 0 0 8.1938 2.0388 -1.0160 H 0 0 0 0 0 0 9.3426 0.0009 -0.2696 H 0 0 0 0 0 0 5.5301 -1.8221 0.6028 H 0 0 0 0 0 0 9.9402 -1.6543 1.3060 H 0 0 0 0 0 0 9.7420 -3.3806 1.0291 H 0 0 0 0 0 0 9.8731 -2.2990 -0.3525 H 0 0 0 0 0 0 -5.9441 2.9715 -0.2082 H 0 0 0 0 0 0 -6.4126 2.0498 1.2182 H 0 0 0 0 0 0 -5.0088 3.1146 1.2853 H 0 0 0 0 0 0 -7.0852 0.3494 -0.7305 H 0 0 0 0 0 0 -6.4246 -1.1166 -1.3947 H 0 0 0 0 0 0 -6.2871 -2.1008 0.9354 H 0 0 0 0 0 0 -6.9706 -0.6253 1.5868 H 0 0 0 0 0 0 1 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 27 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 16 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 18 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 41 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 22 2 0 0 0 21 43 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 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 30 2 0 0 0 29 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC03834035 > 17 > CORINA 3.44 0027 09.01.2008 > 1 > -0.673864 > 6.69064e-05 > 1 $$$$ ZINC03832264 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 1.2444 3.5991 -0.0017 C 0 0 0 0 0 0 -0.0710 3.1106 0.1054 C 0 0 0 0 0 0 -0.3098 1.7240 0.1990 C 0 0 0 0 0 0 0.7909 0.8368 0.2054 C 0 0 0 0 0 0 2.1153 1.3155 0.1068 C 0 0 0 0 0 0 2.3346 2.7090 -0.0070 C 0 0 0 0 0 0 3.1565 0.3460 0.0927 N 0 0 0 0 0 0 4.4738 0.5007 0.3101 C 0 0 0 0 0 0 5.0150 1.5684 0.5903 O 0 0 0 0 0 0 5.3254 -0.7739 0.2095 C 0 0 0 0 0 0 6.0068 -1.0889 1.5586 C 0 0 0 0 0 0 6.8830 -2.3504 1.4673 C 0 0 0 0 0 0 7.9285 -2.2201 0.3483 C 0 0 0 0 0 0 7.2646 -1.9001 -1.0005 C 0 0 0 0 0 0 6.3875 -0.6399 -0.9029 C 0 0 0 0 0 0 -1.5830 1.2921 0.3118 N 0 0 0 0 0 0 -2.2886 0.2071 -0.1464 C 0 0 0 0 0 0 -1.6449 -0.7613 -0.7755 N 0 0 0 0 0 0 -2.3867 -1.7880 -1.2137 C 0 0 0 0 0 0 -3.7716 -1.8407 -1.0101 C 0 0 0 0 0 0 -4.3553 -0.7606 -0.3266 C 0 0 0 0 0 0 -3.5872 0.2652 0.0941 N 0 0 0 0 0 0 -5.8055 -0.6625 -0.0317 C 0 0 0 0 0 0 -6.4416 0.5831 0.1693 C 0 0 0 0 0 0 -7.8230 0.6343 0.4380 C 0 0 0 0 0 0 -8.5373 -0.5717 0.5011 C 0 0 0 0 0 0 -7.9586 -1.7714 0.3144 N 0 0 0 0 0 0 -6.6326 -1.8042 0.0585 C 0 0 0 0 0 0 1.4207 4.6614 -0.0842 H 0 0 0 0 0 0 -0.8921 3.8127 0.1036 H 0 0 0 0 0 0 0.6155 -0.2250 0.2936 H 0 0 0 0 0 0 3.3288 3.1192 -0.1053 H 0 0 0 0 0 0 2.8580 -0.6031 -0.0629 H 0 0 0 0 0 0 4.6732 -1.6108 -0.0446 H 0 0 0 0 0 0 6.6226 -0.2425 1.8691 H 0 0 0 0 0 0 5.2546 -1.2182 2.3380 H 0 0 0 0 0 0 6.2545 -3.2227 1.2831 H 0 0 0 0 0 0 7.3811 -2.5259 2.4217 H 0 0 0 0 0 0 8.5086 -3.1404 0.2701 H 0 0 0 0 0 0 8.6377 -1.4305 0.6020 H 0 0 0 0 0 0 6.6573 -2.7476 -1.3212 H 0 0 0 0 0 0 8.0287 -1.7618 -1.7665 H 0 0 0 0 0 0 5.9039 -0.4521 -1.8626 H 0 0 0 0 0 0 7.0209 0.2277 -0.7076 H 0 0 0 0 0 0 -2.2188 1.9773 0.6812 H 0 0 0 0 0 0 -1.8688 -2.5801 -1.7339 H 0 0 0 0 0 0 -4.3437 -2.6769 -1.3816 H 0 0 0 0 0 0 -5.8748 1.5010 0.1139 H 0 0 0 0 0 0 -8.3236 1.5785 0.5935 H 0 0 0 0 0 0 -9.5980 -0.5734 0.7051 H 0 0 0 0 0 0 -6.2193 -2.7929 -0.0744 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 15 1 0 0 0 10 11 1 0 0 0 10 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 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 22 2 0 0 0 17 18 1 0 0 0 18 19 2 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 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 48 1 0 0 0 25 26 1 0 0 0 25 49 1 0 0 0 26 27 2 0 0 0 26 50 1 0 0 0 27 28 1 0 0 0 28 51 1 0 0 0 M END > ZINC03832264 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -103.217 > 6.17952e-05 > 1 $$$$ ZINC00600761 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 0.9604 4.0346 -0.2298 C 0 0 0 0 0 0 -0.2099 3.0647 -0.2223 C 0 0 0 0 0 0 -1.5224 3.5730 -0.1411 C 0 0 0 0 0 0 -2.6292 2.7047 -0.1263 C 0 0 0 0 0 0 -2.4362 1.3051 -0.1919 C 0 0 0 0 0 0 -1.1211 0.8024 -0.2846 C 0 0 0 0 0 0 -0.0018 1.6659 -0.2894 C 0 0 0 0 0 0 1.2567 1.1889 -0.3939 N 0 0 0 0 0 0 1.9364 0.1076 0.1086 C 0 0 0 0 0 0 1.2655 -0.8375 0.7439 N 0 0 0 0 0 0 1.9826 -1.8617 1.2263 C 0 0 0 0 0 0 3.3714 -1.9360 1.0585 C 0 0 0 0 0 0 3.9852 -0.8804 0.3632 C 0 0 0 0 0 0 3.2412 0.1440 -0.1018 N 0 0 0 0 0 0 5.4433 -0.8075 0.1023 C 0 0 0 0 0 0 6.1008 0.4252 -0.1083 C 0 0 0 0 0 0 7.4890 0.4529 -0.3439 C 0 0 0 0 0 0 8.1881 -0.7635 -0.3648 C 0 0 0 0 0 0 7.5887 -1.9513 -0.1681 N 0 0 0 0 0 0 6.2565 -1.9616 0.0558 C 0 0 0 0 0 0 -3.4938 0.3529 -0.1944 N 0 0 0 0 0 0 -4.8088 0.5170 0.0271 C 0 0 0 0 0 0 -5.3434 1.5649 0.3850 O 0 0 0 0 0 0 -5.6166 -0.7440 -0.0942 C 0 0 0 0 0 0 -5.3174 -1.7128 -1.0823 C 0 0 0 0 0 0 -6.0935 -2.8841 -1.1888 C 0 0 0 0 0 0 -7.1790 -3.0929 -0.3170 C 0 0 0 0 0 0 -7.4942 -2.1264 0.6567 C 0 0 0 0 0 0 -6.7191 -0.9549 0.7632 C 0 0 0 0 0 0 1.4888 3.9860 -1.1821 H 0 0 0 0 0 0 0.6272 5.0620 -0.0820 H 0 0 0 0 0 0 1.6598 3.7934 0.5714 H 0 0 0 0 0 0 -1.6929 4.6382 -0.0887 H 0 0 0 0 0 0 -3.6147 3.1417 -0.0691 H 0 0 0 0 0 0 -0.9659 -0.2641 -0.3513 H 0 0 0 0 0 0 1.9089 1.8575 -0.7626 H 0 0 0 0 0 0 1.4418 -2.6342 1.7526 H 0 0 0 0 0 0 3.9235 -2.7695 1.4648 H 0 0 0 0 0 0 5.5452 1.3513 -0.0854 H 0 0 0 0 0 0 8.0061 1.3870 -0.5061 H 0 0 0 0 0 0 9.2533 -0.7833 -0.5426 H 0 0 0 0 0 0 5.8266 -2.9417 0.1987 H 0 0 0 0 0 0 -3.2235 -0.6023 -0.3613 H 0 0 0 0 0 0 -4.5027 -1.5611 -1.7757 H 0 0 0 0 0 0 -5.8614 -3.6203 -1.9451 H 0 0 0 0 0 0 -7.7760 -3.9896 -0.4007 H 0 0 0 0 0 0 -8.3332 -2.2797 1.3202 H 0 0 0 0 0 0 -6.9697 -0.2117 1.5080 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 21 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 9 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 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 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 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 2 0 0 0 27 46 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC00600761 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -109.753 > 0.000102602 > 1 $$$$ ZINC03832265 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 9.1880 -2.0028 0.7725 C 0 0 0 0 0 0 7.7531 -1.6114 0.4856 C 0 0 0 0 0 0 7.0448 -2.2381 -0.5593 C 0 0 0 0 0 0 5.7104 -1.8748 -0.8258 C 0 0 0 0 0 0 5.0734 -0.8733 -0.0612 C 0 0 0 0 0 0 5.7845 -0.2584 0.9965 C 0 0 0 0 0 0 7.1191 -0.6222 1.2640 C 0 0 0 0 0 0 3.6468 -0.5064 -0.3543 C 0 0 0 0 0 0 2.8577 -1.3498 -0.7769 O 0 0 0 0 0 0 3.3686 0.7994 -0.2033 N 0 0 0 0 0 0 2.1331 1.4842 -0.3708 C 0 0 0 0 0 0 2.1863 2.8852 -0.5261 C 0 0 0 0 0 0 1.0018 3.6285 -0.6830 C 0 0 0 0 0 0 -0.2465 2.9797 -0.6757 C 0 0 0 0 0 0 -0.3227 1.5809 -0.4995 C 0 0 0 0 0 0 0.8705 0.8404 -0.3518 C 0 0 0 0 0 0 -1.5000 0.9227 -0.5002 N 0 0 0 0 0 0 -2.7586 1.1769 -0.0149 C 0 0 0 0 0 0 -3.0160 2.3584 0.5188 N 0 0 0 0 0 0 -4.2565 2.5476 0.9885 C 0 0 0 0 0 0 -5.2357 1.5483 0.9164 C 0 0 0 0 0 0 -4.8572 0.3291 0.3288 C 0 0 0 0 0 0 -3.5995 0.1631 -0.1283 N 0 0 0 0 0 0 -5.7712 -0.8293 0.1775 C 0 0 0 0 0 0 -5.2849 -2.1516 0.0692 C 0 0 0 0 0 0 -6.1860 -3.2256 -0.0640 C 0 0 0 0 0 0 -7.5607 -2.9464 -0.0879 C 0 0 0 0 0 0 -8.0523 -1.6985 0.0128 N 0 0 0 0 0 0 -7.1753 -0.6786 0.1388 C 0 0 0 0 0 0 9.8702 -1.3904 0.1824 H 0 0 0 0 0 0 9.4268 -1.8655 1.8275 H 0 0 0 0 0 0 9.3627 -3.0498 0.5229 H 0 0 0 0 0 0 7.5182 -3.0027 -1.1586 H 0 0 0 0 0 0 5.1706 -2.3661 -1.6237 H 0 0 0 0 0 0 5.3112 0.4849 1.6216 H 0 0 0 0 0 0 7.6514 -0.1445 2.0741 H 0 0 0 0 0 0 4.1694 1.3675 0.0182 H 0 0 0 0 0 0 3.1343 3.4034 -0.5361 H 0 0 0 0 0 0 1.0467 4.6998 -0.8112 H 0 0 0 0 0 0 -1.1455 3.5653 -0.8041 H 0 0 0 0 0 0 0.8025 -0.2276 -0.2096 H 0 0 0 0 0 0 -1.4292 -0.0421 -0.7754 H 0 0 0 0 0 0 -4.4721 3.5094 1.4298 H 0 0 0 0 0 0 -6.2237 1.7270 1.3118 H 0 0 0 0 0 0 -4.2226 -2.3468 0.0922 H 0 0 0 0 0 0 -5.8292 -4.2415 -0.1476 H 0 0 0 0 0 0 -8.2826 -3.7433 -0.1890 H 0 0 0 0 0 0 -7.6240 0.3010 0.2067 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 5 6 2 0 0 0 5 8 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 36 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 10 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 12 38 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 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 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 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 M END > ZINC03832265 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -105.624 > 7.70121e-05 > 1 $$$$ ZINC03832233 3D Structure written by MMmdl. 45 48 0 0 1 0 999 V2000 7.3137 -3.1938 0.1124 C 0 0 0 0 0 0 7.6543 -2.1509 -0.7697 C 0 0 0 0 0 0 6.8378 -1.0061 -0.8557 C 0 0 0 0 0 0 5.6691 -0.8983 -0.0699 C 0 0 0 0 0 0 5.3435 -1.9437 0.8276 C 0 0 0 0 0 0 6.1610 -3.0882 0.9137 C 0 0 0 0 0 0 4.8172 0.3350 -0.1676 C 0 0 0 0 0 0 5.3240 1.4265 -0.4198 O 0 0 0 0 0 0 3.4981 0.1089 -0.0492 N 0 0 0 0 0 0 2.4147 1.0298 -0.0651 C 0 0 0 0 0 0 2.5658 2.4243 0.1248 C 0 0 0 0 0 0 1.4377 3.2659 0.1088 C 0 0 0 0 0 0 0.1510 2.7297 -0.0820 C 0 0 0 0 0 0 -0.0190 1.3378 -0.2502 C 0 0 0 0 0 0 1.1195 0.4998 -0.2491 C 0 0 0 0 0 0 -1.2641 0.8529 -0.4352 N 0 0 0 0 0 0 -1.9470 -0.2477 0.0091 C 0 0 0 0 0 0 -1.2760 -1.2201 0.6025 N 0 0 0 0 0 0 -1.9954 -2.2686 1.0280 C 0 0 0 0 0 0 -3.3832 -2.3365 0.8496 C 0 0 0 0 0 0 -3.9955 -1.2491 0.2034 C 0 0 0 0 0 0 -3.2492 -0.2037 -0.2072 N 0 0 0 0 0 0 -5.4524 -1.1630 -0.0612 C 0 0 0 0 0 0 -6.1059 0.0784 -0.2300 C 0 0 0 0 0 0 -7.4929 0.1181 -0.4707 C 0 0 0 0 0 0 -8.1951 -1.0946 -0.5388 C 0 0 0 0 0 0 -7.5997 -2.2905 -0.3825 N 0 0 0 0 0 0 -6.2686 -2.3123 -0.1534 C 0 0 0 0 0 0 -1.2120 3.7946 -0.1059 Cl 0 0 0 0 0 0 7.9424 -4.0700 0.1808 H 0 0 0 0 0 0 8.5444 -2.2253 -1.3779 H 0 0 0 0 0 0 7.1081 -0.2044 -1.5294 H 0 0 0 0 0 0 4.4759 -1.8726 1.4676 H 0 0 0 0 0 0 5.9089 -3.8833 1.6008 H 0 0 0 0 0 0 3.2525 -0.8651 0.0257 H 0 0 0 0 0 0 3.5346 2.8732 0.2876 H 0 0 0 0 0 0 1.5599 4.3299 0.2455 H 0 0 0 0 0 0 0.9942 -0.5629 -0.3953 H 0 0 0 0 0 0 -1.9145 1.5636 -0.7321 H 0 0 0 0 0 0 -1.4567 -3.0655 1.5190 H 0 0 0 0 0 0 -3.9363 -3.1896 1.2113 H 0 0 0 0 0 0 -5.5486 1.0020 -0.1714 H 0 0 0 0 0 0 -8.0064 1.0592 -0.6014 H 0 0 0 0 0 0 -9.2595 -1.1050 -0.7220 H 0 0 0 0 0 0 -5.8422 -3.2983 -0.0444 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 2 3 2 0 0 0 2 31 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 33 1 0 0 0 6 34 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 36 1 0 0 0 12 13 1 0 0 0 12 37 1 0 0 0 13 14 2 0 0 0 13 29 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 21 2 0 0 0 20 41 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 28 2 0 0 0 23 24 1 0 0 0 24 25 2 0 0 0 24 42 1 0 0 0 25 26 1 0 0 0 25 43 1 0 0 0 26 27 2 0 0 0 26 44 1 0 0 0 27 28 1 0 0 0 28 45 1 0 0 0 M END > ZINC03832233 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -113.867 > 7.67289e-05 > 1 $$$$ ZINC03832219 3D Structure written by MMmdl. 51 54 0 0 1 0 999 V2000 8.0590 3.5293 -0.4642 C 0 0 0 0 0 0 7.1236 2.3467 -0.3216 C 0 0 0 0 0 0 7.3530 1.3803 0.6782 C 0 0 0 0 0 0 6.4865 0.2774 0.8069 C 0 0 0 0 0 0 5.3766 0.1324 -0.0536 C 0 0 0 0 0 0 5.1627 1.0957 -1.0682 C 0 0 0 0 0 0 6.0296 2.1987 -1.1978 C 0 0 0 0 0 0 4.4699 -1.0563 0.0930 C 0 0 0 0 0 0 4.9161 -2.1359 0.4770 O 0 0 0 0 0 0 3.1740 -0.7937 -0.1460 N 0 0 0 0 0 0 2.0429 -1.6571 -0.1285 C 0 0 0 0 0 0 2.1215 -3.0653 -0.0235 C 0 0 0 0 0 0 0.9481 -3.8416 -0.0260 C 0 0 0 0 0 0 -0.3182 -3.2315 -0.1337 C 0 0 0 0 0 0 -0.4119 -1.8228 -0.2402 C 0 0 0 0 0 0 0.7735 -1.0526 -0.2475 C 0 0 0 0 0 0 -1.6268 -1.2488 -0.3699 N 0 0 0 0 0 0 -2.2207 -0.1030 0.0970 C 0 0 0 0 0 0 -1.4805 0.8016 0.7142 N 0 0 0 0 0 0 -2.1159 1.8931 1.1621 C 0 0 0 0 0 0 -3.4927 2.0750 0.9781 C 0 0 0 0 0 0 -4.1845 1.0541 0.3046 C 0 0 0 0 0 0 -3.5223 -0.0394 -0.1258 N 0 0 0 0 0 0 -5.6415 1.0924 0.0307 C 0 0 0 0 0 0 -6.3952 -0.0883 -0.1542 C 0 0 0 0 0 0 -7.7791 -0.0099 -0.4033 C 0 0 0 0 0 0 -8.3770 1.2580 -0.4632 C 0 0 0 0 0 0 -7.6848 2.3984 -0.2916 N 0 0 0 0 0 0 -6.3580 2.3069 -0.0543 C 0 0 0 0 0 0 -1.5631 -4.1036 -0.1269 C 0 0 0 0 0 0 8.8801 3.2797 -1.1365 H 0 0 0 0 0 0 7.5344 4.3956 -0.8682 H 0 0 0 0 0 0 8.4792 3.8115 0.5016 H 0 0 0 0 0 0 8.1958 1.4760 1.3477 H 0 0 0 0 0 0 6.6727 -0.4639 1.5720 H 0 0 0 0 0 0 4.3437 0.9912 -1.7650 H 0 0 0 0 0 0 5.8560 2.9261 -1.9780 H 0 0 0 0 0 0 2.9834 0.1757 -0.3391 H 0 0 0 0 0 0 3.0678 -3.5788 0.0551 H 0 0 0 0 0 0 1.0316 -4.9153 0.0566 H 0 0 0 0 0 0 0.7058 0.0207 -0.3442 H 0 0 0 0 0 0 -2.3280 -1.8723 -0.7276 H 0 0 0 0 0 0 -1.5185 2.6332 1.6735 H 0 0 0 0 0 0 -3.9786 2.9611 1.3567 H 0 0 0 0 0 0 -5.9168 -1.0554 -0.1013 H 0 0 0 0 0 0 -8.3690 -0.9031 -0.5461 H 0 0 0 0 0 0 -9.4355 1.3592 -0.6523 H 0 0 0 0 0 0 -5.8511 3.2524 0.0673 H 0 0 0 0 0 0 -2.0784 -4.0388 -1.0853 H 0 0 0 0 0 0 -1.3152 -5.1501 0.0517 H 0 0 0 0 0 0 -2.2469 -3.7848 0.6606 H 0 0 0 0 0 0 1 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 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 30 1 0 0 0 15 16 1 0 0 0 15 17 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 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 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 47 1 0 0 0 28 29 1 0 0 0 29 48 1 0 0 0 30 49 1 0 0 0 30 50 1 0 0 0 30 51 1 0 0 0 M END > ZINC03832219 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -111.715 > 0.000111435 > 1 $$$$ ZINC03832221 3D Structure written by MMmdl. 48 51 0 0 1 0 999 V2000 2.2352 4.1231 -0.2075 C 0 0 0 0 0 0 0.9407 3.3267 -0.1851 C 0 0 0 0 0 0 -0.2861 4.0132 -0.0801 C 0 0 0 0 0 0 -1.5034 3.3084 -0.0511 C 0 0 0 0 0 0 -1.5094 1.8960 -0.1261 C 0 0 0 0 0 0 -0.2793 1.2148 -0.2430 C 0 0 0 0 0 0 0.9497 1.9131 -0.2621 C 0 0 0 0 0 0 2.1270 1.2650 -0.3891 N 0 0 0 0 0 0 2.6558 0.0952 0.0963 C 0 0 0 0 0 0 1.8681 -0.7524 0.7355 N 0 0 0 0 0 0 2.4420 -1.8707 1.2006 C 0 0 0 0 0 0 3.8043 -2.1367 1.0113 C 0 0 0 0 0 0 4.5498 -1.1715 0.3135 C 0 0 0 0 0 0 3.9496 -0.0493 -0.1337 N 0 0 0 0 0 0 5.9998 -1.3007 0.0309 C 0 0 0 0 0 0 6.8203 -0.1703 -0.1817 C 0 0 0 0 0 0 8.1952 -0.3349 -0.4383 C 0 0 0 0 0 0 8.7170 -1.6367 -0.4776 C 0 0 0 0 0 0 7.9602 -2.7308 -0.2794 N 0 0 0 0 0 0 6.6430 -2.5567 -0.0352 C 0 0 0 0 0 0 -2.6894 1.1006 -0.1151 N 0 0 0 0 0 0 -3.9646 1.4464 0.1297 C 0 0 0 0 0 0 -4.3415 2.5563 0.4996 O 0 0 0 0 0 0 -4.9461 0.3134 0.0192 C 0 0 0 0 0 0 -4.8040 -0.6852 -0.9745 C 0 0 0 0 0 0 -5.7439 -1.7313 -1.0713 C 0 0 0 0 0 0 -6.8367 -1.7841 -0.1856 C 0 0 0 0 0 0 -6.9943 -0.7863 0.7942 C 0 0 0 0 0 0 -6.0559 0.2605 0.8920 C 0 0 0 0 0 0 -7.9840 -3.0658 -0.3066 Cl 0 0 0 0 0 0 2.7369 4.0073 -1.1683 H 0 0 0 0 0 0 2.0516 5.1861 -0.0499 H 0 0 0 0 0 0 2.9062 3.7812 0.5813 H 0 0 0 0 0 0 -0.3047 5.0915 -0.0201 H 0 0 0 0 0 0 -2.4166 3.8792 0.0245 H 0 0 0 0 0 0 -0.2758 0.1377 -0.3173 H 0 0 0 0 0 0 2.8614 1.8385 -0.7636 H 0 0 0 0 0 0 1.8061 -2.5645 1.7301 H 0 0 0 0 0 0 4.2402 -3.0425 1.4039 H 0 0 0 0 0 0 6.4000 0.8242 -0.1445 H 0 0 0 0 0 0 8.8355 0.5191 -0.6023 H 0 0 0 0 0 0 9.7663 -1.8037 -0.6716 H 0 0 0 0 0 0 6.0823 -3.4683 0.1079 H 0 0 0 0 0 0 -2.5546 0.1187 -0.2904 H 0 0 0 0 0 0 -3.9859 -0.6517 -1.6795 H 0 0 0 0 0 0 -5.6336 -2.4923 -1.8302 H 0 0 0 0 0 0 -7.8377 -0.8221 1.4682 H 0 0 0 0 0 0 -6.1871 1.0288 1.6418 H 0 0 0 0 0 0 1 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 21 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 11 12 1 0 0 0 11 38 1 0 0 0 12 13 2 0 0 0 12 39 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 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 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 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 45 1 0 0 0 26 27 1 0 0 0 26 46 1 0 0 0 27 28 2 0 0 0 27 30 1 0 0 0 28 29 1 0 0 0 28 47 1 0 0 0 29 48 1 0 0 0 M END > ZINC03832221 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -110.872 > 5.19174e-05 > 1 $$$$ ZINC03832244 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 1.5569 3.9384 0.9442 C 0 0 0 0 0 0 0.3747 2.9892 0.8368 C 0 0 0 0 0 0 -0.9035 3.4366 1.2287 C 0 0 0 0 0 0 -2.0191 2.5834 1.1467 C 0 0 0 0 0 0 -1.8714 1.2648 0.6574 C 0 0 0 0 0 0 -0.5896 0.8205 0.2703 C 0 0 0 0 0 0 0.5395 1.6660 0.3611 C 0 0 0 0 0 0 1.7626 1.2491 -0.0287 N 0 0 0 0 0 0 2.4766 0.0829 0.0855 C 0 0 0 0 0 0 1.8761 -0.9970 0.5558 N 0 0 0 0 0 0 2.6255 -2.1033 0.6577 C 0 0 0 0 0 0 3.9743 -2.1210 0.2800 C 0 0 0 0 0 0 4.5133 -0.9193 -0.2098 C 0 0 0 0 0 0 3.7397 0.1825 -0.2923 N 0 0 0 0 0 0 5.9217 -0.7702 -0.6501 C 0 0 0 0 0 0 6.5744 0.4830 -0.6450 C 0 0 0 0 0 0 7.9159 0.5813 -1.0620 C 0 0 0 0 0 0 8.5740 -0.5858 -1.4786 C 0 0 0 0 0 0 7.9782 -1.7915 -1.4943 N 0 0 0 0 0 0 6.6908 -1.8695 -1.0925 C 0 0 0 0 0 0 -2.9395 0.3309 0.5552 N 0 0 0 0 0 0 -4.2680 0.5279 0.6140 C 0 0 0 0 0 0 -4.8175 1.6200 0.7492 O 0 0 0 0 0 0 -5.0684 -0.7389 0.4870 C 0 0 0 0 0 0 -4.7632 -1.8280 1.3369 C 0 0 0 0 0 0 -5.4991 -3.0242 1.2661 C 0 0 0 0 0 0 -6.5515 -3.1403 0.3429 C 0 0 0 0 0 0 -6.8671 -2.0632 -0.5060 C 0 0 0 0 0 0 -6.1342 -0.8494 -0.4459 C 0 0 0 0 0 0 -6.3925 0.2183 -1.2818 O 0 0 0 0 0 0 -7.5731 0.1981 -2.0700 C 0 0 0 0 0 0 1.9577 4.1597 -0.0451 H 0 0 0 0 0 0 1.2695 4.8816 1.4092 H 0 0 0 0 0 0 2.3472 3.4951 1.5510 H 0 0 0 0 0 0 -1.0402 4.4414 1.6007 H 0 0 0 0 0 0 -2.9762 2.9650 1.4698 H 0 0 0 0 0 0 -0.4686 -0.1838 -0.1077 H 0 0 0 0 0 0 2.3727 1.9970 -0.3056 H 0 0 0 0 0 0 2.1431 -2.9880 1.0461 H 0 0 0 0 0 0 4.5545 -3.0253 0.3812 H 0 0 0 0 0 0 6.0514 1.3698 -0.3180 H 0 0 0 0 0 0 8.4286 1.5318 -1.0634 H 0 0 0 0 0 0 9.6027 -0.5509 -1.8057 H 0 0 0 0 0 0 6.2606 -2.8589 -1.1338 H 0 0 0 0 0 0 -2.6747 -0.6211 0.3624 H 0 0 0 0 0 0 -3.9691 -1.7420 2.0652 H 0 0 0 0 0 0 -5.2616 -3.8483 1.9238 H 0 0 0 0 0 0 -7.1207 -4.0568 0.2851 H 0 0 0 0 0 0 -7.6782 -2.1981 -1.2044 H 0 0 0 0 0 0 -7.5280 -0.5787 -2.8341 H 0 0 0 0 0 0 -8.4626 0.0533 -1.4553 H 0 0 0 0 0 0 -7.6784 1.1553 -2.5803 H 0 0 0 0 0 0 1 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 21 1 0 0 0 6 7 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 38 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 39 1 0 0 0 12 13 2 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 15 20 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 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 24 1 0 0 0 24 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 26 47 1 0 0 0 27 28 2 0 0 0 27 48 1 0 0 0 28 29 1 0 0 0 28 49 1 0 0 0 29 30 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 > ZINC03832244 > 18 > CORINA 3.44 0027 09.01.2008 > 1 > -98.2767 > 8.65202e-05 > 1 $$$$ ZINC03832239 3D Structure written by MMmdl. 57 60 0 0 1 0 999 V2000 6.7967 -4.2404 1.0515 C 0 0 0 0 0 0 5.9976 -1.9736 1.6312 C 0 0 0 0 0 0 5.9101 -0.4895 1.1970 C 0 0 0 0 0 0 6.0715 -1.1703 -1.1744 C 0 0 0 0 0 0 6.1674 -2.6552 -0.7396 C 0 0 0 0 0 0 5.0172 1.0325 -0.5810 C 0 0 0 0 0 0 3.5054 1.1833 -0.4298 C 0 0 0 0 0 0 2.8939 0.1549 -0.1324 O 0 0 0 0 0 0 2.9587 2.3963 -0.6120 N 0 0 0 0 0 0 1.5948 2.7715 -0.4491 C 0 0 0 0 0 0 1.3280 4.1262 -0.1572 C 0 0 0 0 0 0 0.0040 4.5665 0.0250 C 0 0 0 0 0 0 -1.0650 3.6599 -0.0899 C 0 0 0 0 0 0 -0.8195 2.3057 -0.3988 C 0 0 0 0 0 0 0.5093 1.8703 -0.5932 C 0 0 0 0 0 0 -1.8306 1.4269 -0.5375 N 0 0 0 0 0 0 -2.9430 1.1335 0.2108 C 0 0 0 0 0 0 -3.1790 1.8442 1.2983 N 0 0 0 0 0 0 -4.2746 1.5170 2.0007 C 0 0 0 0 0 0 -5.1075 0.4591 1.6141 C 0 0 0 0 0 0 -4.7540 -0.2371 0.4472 C 0 0 0 0 0 0 -3.6508 0.1162 -0.2459 N 0 0 0 0 0 0 -5.5325 -1.3749 -0.0906 C 0 0 0 0 0 0 -5.6336 -1.6161 -1.4781 C 0 0 0 0 0 0 -6.3918 -2.7054 -1.9488 C 0 0 0 0 0 0 -7.0338 -3.5295 -1.0110 C 0 0 0 0 0 0 -6.9489 -3.3237 0.3159 N 0 0 0 0 0 0 -6.2253 -2.2710 0.7526 C 0 0 0 0 0 0 6.7234 -2.8147 0.6358 N 0 3 0 0 0 0 5.3378 -0.3593 -0.1688 N 0 3 0 0 0 0 5.8063 -4.6967 1.1124 H 0 0 0 0 0 0 7.3900 -4.8265 0.3465 H 0 0 0 0 0 0 7.2699 -4.3415 2.0304 H 0 0 0 0 0 0 6.4940 -2.0414 2.6022 H 0 0 0 0 0 0 4.9902 -2.3716 1.7777 H 0 0 0 0 0 0 6.8980 -0.0248 1.2269 H 0 0 0 0 0 0 5.2884 0.0592 1.9089 H 0 0 0 0 0 0 5.5617 -1.1093 -2.1388 H 0 0 0 0 0 0 7.0688 -0.7510 -1.3242 H 0 0 0 0 0 0 6.7865 -3.2052 -1.4525 H 0 0 0 0 0 0 5.1760 -3.1130 -0.7838 H 0 0 0 0 0 0 5.2794 1.2176 -1.6246 H 0 0 0 0 0 0 5.5392 1.7735 0.0278 H 0 0 0 0 0 0 3.5747 3.1729 -0.8083 H 0 0 0 0 0 0 2.1273 4.8463 -0.0555 H 0 0 0 0 0 0 -0.1995 5.6021 0.2584 H 0 0 0 0 0 0 -2.0778 4.0096 0.0589 H 0 0 0 0 0 0 0.6734 0.8345 -0.8452 H 0 0 0 0 0 0 -1.7271 0.7476 -1.2708 H 0 0 0 0 0 0 -4.4854 2.1010 2.8844 H 0 0 0 0 0 0 -5.9890 0.2183 2.1903 H 0 0 0 0 0 0 -5.1355 -0.9642 -2.1808 H 0 0 0 0 0 0 -6.4866 -2.9028 -3.0065 H 0 0 0 0 0 0 -7.6251 -4.3741 -1.3327 H 0 0 0 0 0 0 -6.1898 -2.1496 1.8252 H 0 0 0 0 0 0 7.6906 -2.5085 0.6175 H 0 0 0 0 0 0 4.3720 -0.7030 -0.1186 H 0 0 0 0 0 0 1 29 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 29 1 0 0 0 2 34 1 0 0 0 2 35 1 0 0 0 3 30 1 0 0 0 3 36 1 0 0 0 3 37 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 29 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 2 0 0 0 7 9 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 45 1 0 0 0 12 13 1 0 0 0 12 46 1 0 0 0 13 14 2 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 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 50 1 0 0 0 20 21 2 0 0 0 20 51 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 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 28 55 1 0 0 0 29 56 1 0 0 0 30 57 1 0 0 0 M CHG 2 29 1 30 1 M END > ZINC03832239 > 19 > CORINA 3.44 0027 09.01.2008 > 1 > -28.5556 > 8.47902e-05 > 1 $$$$ ZINC04632533 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 8.5259 -1.1106 0.1760 C 0 0 0 0 0 0 7.6015 -1.9806 0.7828 C 0 0 0 0 0 0 6.2250 -1.6844 0.7444 C 0 0 0 0 0 0 5.7495 -0.5184 0.1027 C 0 0 0 0 0 0 6.6907 0.3452 -0.5026 C 0 0 0 0 0 0 8.0687 0.0538 -0.4682 C 0 0 0 0 0 0 4.3067 -0.2115 0.0671 C 0 0 0 0 0 0 3.3539 -1.2417 -0.1683 C 0 0 0 0 0 0 1.9660 -0.9760 -0.2015 C 0 0 0 0 0 0 1.5474 0.3491 0.0042 C 0 0 0 0 0 0 2.4645 1.3553 0.2367 C 0 0 0 0 0 0 3.8480 1.1151 0.2737 C 0 0 0 0 0 0 1.7652 2.5512 0.4195 N 0 0 0 0 0 0 0.4383 2.3733 0.3193 C 0 0 0 0 0 0 -0.3775 3.2872 0.4502 O 0 0 0 0 0 0 0.2202 0.9501 0.0403 C 0 0 0 0 0 0 -0.9479 0.2984 -0.1428 C 0 0 0 0 0 0 -2.3326 0.6690 -0.1297 C 0 0 0 0 0 0 -3.4516 -0.0971 -0.3382 C 0 0 0 0 0 0 -4.5867 0.7606 -0.1847 C 0 0 0 0 0 0 -4.1283 2.0143 0.0902 C 0 0 0 0 0 0 -2.7560 1.9525 0.1267 N 0 0 0 0 0 0 -4.9438 3.2343 0.3376 C 0 0 0 0 0 0 -6.4168 2.9878 -0.0590 C 0 0 0 0 0 0 -6.9148 1.5700 0.3211 C 0 0 0 0 0 0 -6.0537 0.4390 -0.2916 C 0 0 0 0 0 0 -3.4503 -1.5740 -0.6698 C 0 0 0 0 0 0 -3.0153 -2.4590 0.5169 C 0 0 0 0 0 0 -2.1445 -3.6200 0.0458 C 0 0 0 0 0 0 -2.6655 -4.7553 0.0393 O 0 0 0 0 0 0 -0.9738 -3.3491 -0.3046 O 0 5 0 0 0 0 9.5817 -1.3378 0.2025 H 0 0 0 0 0 0 7.9444 -2.8771 1.2785 H 0 0 0 0 0 0 5.5267 -2.3587 1.2199 H 0 0 0 0 0 0 6.3530 1.2361 -1.0112 H 0 0 0 0 0 0 8.7731 0.7226 -0.9405 H 0 0 0 0 0 0 3.6822 -2.2579 -0.3322 H 0 0 0 0 0 0 1.2488 -1.7708 -0.3740 H 0 0 0 0 0 0 4.5430 1.9176 0.4683 H 0 0 0 0 0 0 2.2045 3.4342 0.6135 H 0 0 0 0 0 0 -0.8293 -0.7597 -0.3325 H 0 0 0 0 0 0 -2.1107 2.7174 0.3152 H 0 0 0 0 0 0 -4.8881 3.4832 1.3977 H 0 0 0 0 0 0 -4.5374 4.0855 -0.2093 H 0 0 0 0 0 0 -7.0571 3.7562 0.3739 H 0 0 0 0 0 0 -6.5026 3.0902 -1.1414 H 0 0 0 0 0 0 -6.8774 1.4787 1.4074 H 0 0 0 0 0 0 -7.9589 1.4366 0.0385 H 0 0 0 0 0 0 -6.2565 -0.5131 0.1999 H 0 0 0 0 0 0 -6.2908 0.3121 -1.3480 H 0 0 0 0 0 0 -2.7835 -1.7140 -1.5227 H 0 0 0 0 0 0 -4.4372 -1.8816 -1.0122 H 0 0 0 0 0 0 -2.4080 -1.8907 1.2203 H 0 0 0 0 0 0 -3.8776 -2.8226 1.0740 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 2 3 2 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 3 34 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 35 1 0 0 0 6 36 1 0 0 0 7 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 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 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 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 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 2 0 0 0 29 31 1 0 0 0 M CHG 1 31 -1 M END > ZINC04632533 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 4.76527 > 7.55124e-05 > 1 $$$$ ZINC04617831 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -5.9950 -2.5313 -2.1973 C 0 0 0 0 0 0 -5.3708 -1.5242 -1.4162 O 0 0 0 0 0 0 -6.1284 -0.8317 -0.4940 C 0 0 0 0 0 0 -7.5352 -0.9763 -0.3845 C 0 0 0 0 0 0 -8.2628 -0.2309 0.5612 C 0 0 0 0 0 0 -7.5947 0.6692 1.4079 C 0 0 0 0 0 0 -6.2001 0.8185 1.3052 C 0 0 0 0 0 0 -5.4536 0.0756 0.3638 C 0 0 0 0 0 0 -3.9908 0.2621 0.3015 C 0 0 0 0 0 0 -3.1109 -0.8500 0.4054 C 0 0 0 0 0 0 -1.7068 -0.6924 0.3576 C 0 0 0 0 0 0 -1.1964 0.6079 0.2055 C 0 0 0 0 0 0 -2.0463 1.6930 0.1036 C 0 0 0 0 0 0 -3.4439 1.5612 0.1500 C 0 0 0 0 0 0 -1.2709 2.8438 -0.0467 N 0 0 0 0 0 0 0.0413 2.5648 -0.0491 C 0 0 0 0 0 0 0.9107 3.4277 -0.1735 O 0 0 0 0 0 0 0.1709 1.1113 0.1179 C 0 0 0 0 0 0 1.3005 0.3698 0.1792 C 0 0 0 0 0 0 2.7048 0.6554 0.1044 C 0 0 0 0 0 0 3.7933 -0.1767 0.2020 C 0 0 0 0 0 0 4.9615 0.6315 0.0309 C 0 0 0 0 0 0 4.5584 1.9208 -0.1405 C 0 0 0 0 0 0 3.1860 1.9291 -0.0978 N 0 0 0 0 0 0 5.4242 3.1104 -0.3643 C 0 0 0 0 0 0 6.9020 2.7637 -0.0746 C 0 0 0 0 0 0 7.2977 1.3485 -0.5682 C 0 0 0 0 0 0 6.4121 0.2277 0.0278 C 0 0 0 0 0 0 3.7619 -1.6708 0.4407 C 0 0 0 0 0 0 3.4140 -2.4692 -0.8297 C 0 0 0 0 0 0 3.2434 -3.9647 -0.5567 C 0 0 0 0 0 0 3.5742 -4.4093 0.5650 O 0 0 0 0 0 0 2.7727 -4.6469 -1.4915 O 0 5 0 0 0 0 -6.4526 -3.2976 -1.5702 H 0 0 0 0 0 0 -6.7474 -2.1087 -2.8641 H 0 0 0 0 0 0 -5.2431 -3.0196 -2.8173 H 0 0 0 0 0 0 -8.0830 -1.6530 -1.0212 H 0 0 0 0 0 0 -9.3337 -0.3509 0.6355 H 0 0 0 0 0 0 -8.1482 1.2418 2.1379 H 0 0 0 0 0 0 -5.6914 1.5045 1.9666 H 0 0 0 0 0 0 -3.5204 -1.8437 0.5179 H 0 0 0 0 0 0 -1.0497 -1.5479 0.4304 H 0 0 0 0 0 0 -4.0877 2.4234 0.0630 H 0 0 0 0 0 0 -1.6526 3.7681 -0.1523 H 0 0 0 0 0 0 1.1273 -0.6892 0.3014 H 0 0 0 0 0 0 2.5774 2.7397 -0.1996 H 0 0 0 0 0 0 5.3211 3.4278 -1.4022 H 0 0 0 0 0 0 5.0983 3.9454 0.2564 H 0 0 0 0 0 0 7.5578 3.5233 -0.4997 H 0 0 0 0 0 0 7.0566 2.7931 1.0046 H 0 0 0 0 0 0 7.1925 1.3269 -1.6536 H 0 0 0 0 0 0 8.3473 1.1431 -0.3584 H 0 0 0 0 0 0 6.5320 -0.7015 -0.5309 H 0 0 0 0 0 0 6.7032 0.0211 1.0579 H 0 0 0 0 0 0 3.0372 -1.8862 1.2265 H 0 0 0 0 0 0 4.7274 -1.9980 0.8267 H 0 0 0 0 0 0 2.4831 -2.1054 -1.2621 H 0 0 0 0 0 0 4.1887 -2.3402 -1.5839 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 40 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 41 1 0 0 0 11 12 1 0 0 0 11 42 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 14 43 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 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 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 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 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 2 0 0 0 31 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04617831 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 12.3358 > 7.32157e-05 > 1 $$$$ ZINC04632535 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -9.0753 2.4261 1.0293 C 0 0 0 0 0 0 -7.6751 2.1979 1.0694 O 0 0 0 0 0 0 -7.1807 1.0703 0.4507 C 0 0 0 0 0 0 -7.9852 0.0921 -0.1825 C 0 0 0 0 0 0 -7.3890 -1.0300 -0.7869 C 0 0 0 0 0 0 -5.9907 -1.1860 -0.7640 C 0 0 0 0 0 0 -5.1672 -0.2246 -0.1389 C 0 0 0 0 0 0 -5.7820 0.8964 0.4623 C 0 0 0 0 0 0 -3.7014 -0.3872 -0.1149 C 0 0 0 0 0 0 -2.8457 0.7223 -0.3614 C 0 0 0 0 0 0 -1.4380 0.5915 -0.3466 C 0 0 0 0 0 0 -0.9005 -0.6786 -0.0784 C 0 0 0 0 0 0 -1.7238 -1.7597 0.1690 C 0 0 0 0 0 0 -3.1243 -1.6542 0.1573 C 0 0 0 0 0 0 -0.9197 -2.8748 0.4180 N 0 0 0 0 0 0 0.3864 -2.5739 0.3459 C 0 0 0 0 0 0 1.2808 -3.3992 0.5375 O 0 0 0 0 0 0 0.4766 -1.1481 0.0133 C 0 0 0 0 0 0 1.5830 -0.3969 -0.1728 C 0 0 0 0 0 0 2.9956 -0.6354 -0.1153 C 0 0 0 0 0 0 4.0442 0.2191 -0.3455 C 0 0 0 0 0 0 5.2495 -0.5204 -0.1266 C 0 0 0 0 0 0 4.9022 -1.7957 0.2056 C 0 0 0 0 0 0 3.5296 -1.8596 0.2144 N 0 0 0 0 0 0 5.8204 -2.9208 0.5304 C 0 0 0 0 0 0 7.2730 -2.5591 0.1469 C 0 0 0 0 0 0 7.6304 -1.0838 0.4607 C 0 0 0 0 0 0 6.6828 -0.0700 -0.2251 C 0 0 0 0 0 0 3.9155 1.6698 -0.7572 C 0 0 0 0 0 0 3.3773 2.5727 0.3721 C 0 0 0 0 0 0 2.4197 3.6253 -0.1780 C 0 0 0 0 0 0 2.8394 4.8004 -0.2370 O 0 0 0 0 0 0 1.2864 3.2327 -0.5362 O 0 5 0 0 0 0 -9.4357 2.5128 0.0034 H 0 0 0 0 0 0 -9.6225 1.6332 1.5407 H 0 0 0 0 0 0 -9.3008 3.3632 1.5381 H 0 0 0 0 0 0 -9.0598 0.1799 -0.2190 H 0 0 0 0 0 0 -8.0049 -1.7716 -1.2734 H 0 0 0 0 0 0 -5.5459 -2.0462 -1.2426 H 0 0 0 0 0 0 -5.1700 1.6412 0.9508 H 0 0 0 0 0 0 -3.2660 1.6951 -0.5729 H 0 0 0 0 0 0 -0.7954 1.4451 -0.5314 H 0 0 0 0 0 0 -3.7449 -2.5131 0.3621 H 0 0 0 0 0 0 -1.2784 -3.7879 0.6371 H 0 0 0 0 0 0 1.3711 0.6369 -0.4098 H 0 0 0 0 0 0 2.9532 -2.6715 0.4285 H 0 0 0 0 0 0 5.7645 -3.1200 1.6009 H 0 0 0 0 0 0 5.5059 -3.8324 0.0218 H 0 0 0 0 0 0 7.9714 -3.2420 0.6303 H 0 0 0 0 0 0 7.3916 -2.7077 -0.9271 H 0 0 0 0 0 0 7.5609 -0.9416 1.5399 H 0 0 0 0 0 0 8.6638 -0.8686 0.1895 H 0 0 0 0 0 0 6.7865 0.9205 0.2194 H 0 0 0 0 0 0 6.9304 0.0248 -1.2824 H 0 0 0 0 0 0 4.8772 2.0484 -1.1003 H 0 0 0 0 0 0 3.2565 1.7023 -1.6269 H 0 0 0 0 0 0 2.8056 1.9901 1.0934 H 0 0 0 0 0 0 4.1911 3.0399 0.9249 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 39 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 40 1 0 0 0 9 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 18 1 0 0 0 12 13 2 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 14 43 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 2 0 0 0 19 20 1 0 0 0 19 45 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 29 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 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 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 2 0 0 0 31 33 1 0 0 0 M CHG 1 33 -1 M END > ZINC04632535 > 20 > CORINA 3.44 0027 09.01.2008 > 1 > 6.06981 > 5.00702e-05 > 1 $$$$ ZINC03832227 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 -2.1607 3.9043 -1.1936 C 0 0 0 0 0 0 -0.9314 3.0202 -1.0627 C 0 0 0 0 0 0 0.3134 3.5027 -1.5161 C 0 0 0 0 0 0 1.4709 2.7094 -1.4146 C 0 0 0 0 0 0 1.3994 1.4178 -0.8432 C 0 0 0 0 0 0 0.1508 0.9375 -0.3956 C 0 0 0 0 0 0 -1.0199 1.7219 -0.5051 C 0 0 0 0 0 0 -2.2112 1.2721 -0.0580 N 0 0 0 0 0 0 -2.8695 0.0682 -0.0819 C 0 0 0 0 0 0 -2.2279 -1.0085 -0.5025 N 0 0 0 0 0 0 -2.9240 -2.1537 -0.5164 C 0 0 0 0 0 0 -4.2605 -2.2125 -0.1011 C 0 0 0 0 0 0 -4.8461 -1.0101 0.3298 C 0 0 0 0 0 0 -4.1262 0.1305 0.3240 N 0 0 0 0 0 0 -6.2488 -0.9017 0.7991 C 0 0 0 0 0 0 -6.9629 0.3159 0.7356 C 0 0 0 0 0 0 -8.2970 0.3753 1.1830 C 0 0 0 0 0 0 -8.8857 -0.7938 1.6881 C 0 0 0 0 0 0 -8.2305 -1.9661 1.7608 N 0 0 0 0 0 0 -6.9511 -2.0070 1.3290 C 0 0 0 0 0 0 2.5145 0.5441 -0.7174 N 0 0 0 0 0 0 3.8293 0.8092 -0.7976 C 0 0 0 0 0 0 4.3168 1.9257 -0.9650 O 0 0 0 0 0 0 4.6996 -0.4074 -0.6292 C 0 0 0 0 0 0 4.4320 -1.5326 -1.4449 C 0 0 0 0 0 0 5.2117 -2.6982 -1.3513 C 0 0 0 0 0 0 6.2766 -2.7542 -0.4380 C 0 0 0 0 0 0 6.5655 -1.6464 0.3827 C 0 0 0 0 0 0 5.7842 -0.4599 0.2974 C 0 0 0 0 0 0 6.1132 0.6194 1.1585 C 0 0 0 0 0 0 7.1870 0.5250 2.0638 C 0 0 0 0 0 0 7.9527 -0.6514 2.1309 C 0 0 0 0 0 0 7.6406 -1.7351 1.2916 C 0 0 0 0 0 0 -2.5479 4.1654 -0.2086 H 0 0 0 0 0 0 -1.9311 4.8305 -1.7209 H 0 0 0 0 0 0 -2.9430 3.3885 -1.7517 H 0 0 0 0 0 0 0.3913 4.4880 -1.9516 H 0 0 0 0 0 0 2.4000 3.1137 -1.7880 H 0 0 0 0 0 0 0.0883 -0.0468 0.0444 H 0 0 0 0 0 0 -2.8509 2.0055 0.1897 H 0 0 0 0 0 0 -2.4082 -3.0366 -0.8638 H 0 0 0 0 0 0 -4.7976 -3.1481 -0.1313 H 0 0 0 0 0 0 -6.4930 1.2047 0.3407 H 0 0 0 0 0 0 -8.8561 1.2983 1.1406 H 0 0 0 0 0 0 -9.9065 -0.7881 2.0409 H 0 0 0 0 0 0 -6.4714 -2.9701 1.4185 H 0 0 0 0 0 0 2.3005 -0.4135 -0.4897 H 0 0 0 0 0 0 3.6291 -1.5001 -2.1682 H 0 0 0 0 0 0 4.9985 -3.5469 -1.9853 H 0 0 0 0 0 0 6.8737 -3.6521 -0.3725 H 0 0 0 0 0 0 5.5549 1.5434 1.1447 H 0 0 0 0 0 0 7.4227 1.3608 2.7066 H 0 0 0 0 0 0 8.7776 -0.7226 2.8249 H 0 0 0 0 0 0 8.2323 -2.6369 1.3500 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 21 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 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 41 1 0 0 0 12 13 2 0 0 0 12 42 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 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 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 33 1 0 0 0 28 29 1 0 0 0 29 30 1 0 0 0 30 31 2 0 0 0 30 51 1 0 0 0 31 32 1 0 0 0 31 52 1 0 0 0 32 33 2 0 0 0 32 53 1 0 0 0 33 54 1 0 0 0 M END > ZINC03832227 > 21 > CORINA 3.44 0027 09.01.2008 > 1 > -100.989 > 7.17668e-05 > 1 $$$$ ZINC03832225 3D Structure written by MMmdl. 54 58 0 0 1 0 999 V2000 2.6255 4.1264 -0.1772 C 0 0 0 0 0 0 1.3245 3.3416 -0.2212 C 0 0 0 0 0 0 0.1002 4.0382 -0.1637 C 0 0 0 0 0 0 -1.1232 3.3442 -0.1966 C 0 0 0 0 0 0 -1.1380 1.9328 -0.2870 C 0 0 0 0 0 0 0.0900 1.2416 -0.3562 C 0 0 0 0 0 0 1.3247 1.9288 -0.3129 C 0 0 0 0 0 0 2.5010 1.2715 -0.3944 N 0 0 0 0 0 0 2.9975 0.0924 0.1023 C 0 0 0 0 0 0 2.1752 -0.7535 0.6985 N 0 0 0 0 0 0 2.7178 -1.8814 1.1774 C 0 0 0 0 0 0 4.0846 -2.1586 1.0453 C 0 0 0 0 0 0 4.8686 -1.1941 0.3900 C 0 0 0 0 0 0 4.2989 -0.0622 -0.0722 N 0 0 0 0 0 0 6.3284 -1.3345 0.1700 C 0 0 0 0 0 0 7.1676 -0.2099 0.0045 C 0 0 0 0 0 0 8.5509 -0.3852 -0.1933 C 0 0 0 0 0 0 9.0621 -1.6915 -0.2223 C 0 0 0 0 0 0 8.2874 -2.7802 -0.0681 N 0 0 0 0 0 0 6.9624 -2.5959 0.1198 C 0 0 0 0 0 0 -2.3247 1.1490 -0.3379 N 0 0 0 0 0 0 -3.6058 1.5028 -0.1411 C 0 0 0 0 0 0 -3.9874 2.6103 0.2325 O 0 0 0 0 0 0 -4.5889 0.3807 -0.3125 C 0 0 0 0 0 0 -4.4142 -0.5978 -1.3202 C 0 0 0 0 0 0 -5.3521 -1.6377 -1.4748 C 0 0 0 0 0 0 -6.4793 -1.7056 -0.6316 C 0 0 0 0 0 0 -7.4210 -2.7447 -0.7817 C 0 0 0 0 0 0 -8.5485 -2.8029 0.0609 C 0 0 0 0 0 0 -8.7386 -1.8225 1.0542 C 0 0 0 0 0 0 -7.8013 -0.7822 1.2075 C 0 0 0 0 0 0 -6.6701 -0.7203 0.3680 C 0 0 0 0 0 0 -5.7290 0.3185 0.5181 C 0 0 0 0 0 0 3.1685 4.0161 -1.1159 H 0 0 0 0 0 0 2.4442 5.1893 -0.0162 H 0 0 0 0 0 0 3.2576 3.7699 0.6369 H 0 0 0 0 0 0 0.0881 5.1159 -0.0930 H 0 0 0 0 0 0 -2.0343 3.9220 -0.1562 H 0 0 0 0 0 0 0.0871 0.1652 -0.4417 H 0 0 0 0 0 0 3.2558 1.8419 -0.7308 H 0 0 0 0 0 0 2.0529 -2.5739 1.6720 H 0 0 0 0 0 0 4.4946 -3.0721 1.4479 H 0 0 0 0 0 0 6.7551 0.7880 0.0330 H 0 0 0 0 0 0 9.2055 0.4642 -0.3207 H 0 0 0 0 0 0 10.1173 -1.8666 -0.3719 H 0 0 0 0 0 0 6.3877 -3.5034 0.2295 H 0 0 0 0 0 0 -2.1941 0.1681 -0.5222 H 0 0 0 0 0 0 -3.5698 -0.5530 -1.9927 H 0 0 0 0 0 0 -5.2067 -2.3783 -2.2477 H 0 0 0 0 0 0 -7.2845 -3.4993 -1.5424 H 0 0 0 0 0 0 -9.2689 -3.5994 -0.0562 H 0 0 0 0 0 0 -9.6044 -1.8670 1.6988 H 0 0 0 0 0 0 -7.9545 -0.0331 1.9708 H 0 0 0 0 0 0 -5.8756 1.0759 1.2759 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 21 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 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 41 1 0 0 0 12 13 2 0 0 0 12 42 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 43 1 0 0 0 17 18 1 0 0 0 17 44 1 0 0 0 18 19 2 0 0 0 18 45 1 0 0 0 19 20 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 21 47 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 33 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 2 0 0 0 27 28 1 0 0 0 28 29 2 0 0 0 28 50 1 0 0 0 29 30 1 0 0 0 29 51 1 0 0 0 30 31 2 0 0 0 30 52 1 0 0 0 31 32 1 0 0 0 31 53 1 0 0 0 32 33 1 0 0 0 33 54 1 0 0 0 M END > ZINC03832225 > 22 > CORINA 3.44 0027 09.01.2008 > 1 > -108.858 > 0.000107832 > 1 $$$$