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 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -3.04397 > 9.00795e-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 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -6.26682 > 0.000120944 > 1 $$$$ ZINC03815486 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 1.1920 2.6593 0.1081 C 0 0 0 0 0 0 2.4954 1.8814 0.0360 C 0 0 0 0 0 0 3.7180 2.5963 0.0210 C 0 0 0 0 0 0 4.9601 1.9242 -0.0608 C 0 0 0 0 0 0 5.0063 0.5168 -0.1328 C 0 0 0 0 0 0 3.7834 -0.1728 -0.1151 C 0 0 0 0 0 0 2.5525 0.4653 -0.0289 C 0 0 0 0 0 0 1.5310 -0.6001 -0.0343 C 0 0 0 0 0 0 0.1865 -0.4635 0.0537 C 0 0 0 0 0 0 -0.9403 -1.3538 0.0522 C 0 0 0 0 0 0 -2.2782 -1.0858 0.1852 C 0 0 0 0 0 0 -2.9858 -2.3281 0.0889 C 0 0 0 0 0 0 -2.0550 -3.3173 -0.0799 C 0 0 0 0 0 0 -0.8207 -2.7128 -0.0973 N 0 0 0 0 0 0 -4.4772 -2.5080 0.1611 C 0 0 0 0 0 0 -2.8758 0.2891 0.3960 C 0 0 0 0 0 0 -2.8816 1.1395 -0.8870 C 0 0 0 0 0 0 -2.9867 2.6221 -0.5490 C 0 0 0 0 0 0 -2.0007 3.1455 0.0159 O 0 0 0 0 0 0 2.2768 -1.8600 -0.1500 C 0 0 0 0 0 0 1.8699 -3.0208 -0.2127 O 0 0 0 0 0 0 3.5768 -1.5479 -0.1842 N 0 0 0 0 0 0 -4.0463 3.2053 -0.8607 O 0 5 0 0 0 0 0.6344 2.4148 1.0128 H 0 0 0 0 0 0 1.3615 3.7356 0.1191 H 0 0 0 0 0 0 0.5611 2.4474 -0.7562 H 0 0 0 0 0 0 3.7049 3.6759 0.0688 H 0 0 0 0 0 0 5.8767 2.4950 -0.0724 H 0 0 0 0 0 0 5.9489 -0.0051 -0.2008 H 0 0 0 0 0 0 -0.1603 0.5503 0.1360 H 0 0 0 0 0 0 -2.1544 -4.3866 -0.1914 H 0 0 0 0 0 0 0.0822 -3.1738 -0.2038 H 0 0 0 0 0 0 -4.9683 -1.8295 -0.5372 H 0 0 0 0 0 0 -4.7607 -3.5293 -0.0913 H 0 0 0 0 0 0 -4.8334 -2.2839 1.1663 H 0 0 0 0 0 0 -3.8919 0.2020 0.7787 H 0 0 0 0 0 0 -2.3041 0.7863 1.1815 H 0 0 0 0 0 0 -1.9498 1.0127 -1.4361 H 0 0 0 0 0 0 -3.6874 0.8375 -1.5548 H 0 0 0 0 0 0 4.3177 -2.2228 -0.2630 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 29 1 0 0 0 6 22 1 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 20 1 0 0 0 9 10 1 0 0 0 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 16 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 13 31 1 0 0 0 14 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 17 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 17 38 1 0 0 0 17 39 1 0 0 0 18 19 2 0 0 0 18 23 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 40 1 0 0 0 M CHG 1 23 -1 M END > ZINC03815486 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -7.01295 > 9.56436e-05 > 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 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -9.34017 > 9.58355e-05 > 1 $$$$ ZINC03815565 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 2.1080 -1.9584 0.8797 C 0 0 0 0 0 0 2.2026 -0.5027 0.5027 C 0 0 0 0 0 0 3.4161 0.2566 0.3909 C 0 0 0 0 0 0 3.0679 1.5215 0.0090 C 0 0 0 0 0 0 1.6995 1.5535 -0.0927 N 0 0 0 0 0 0 1.1505 0.3331 0.2149 C 0 0 0 0 0 0 -0.2732 0.1158 0.1966 C 0 0 0 0 0 0 -1.3509 0.8847 -0.0942 C 0 0 0 0 0 0 -2.7570 0.4772 -0.0430 C 0 0 0 0 0 0 -3.3769 -0.7395 0.3039 C 0 0 0 0 0 0 -4.7937 -0.8162 0.2580 C 0 0 0 0 0 0 -5.5495 0.3211 -0.1354 C 0 0 0 0 0 0 -4.9184 1.5360 -0.4817 C 0 0 0 0 0 0 -3.5169 1.5711 -0.4206 C 0 0 0 0 0 0 -2.6572 2.6310 -0.6999 N 0 0 0 0 0 0 -1.3737 2.2914 -0.5215 C 0 0 0 0 0 0 -0.4458 3.0812 -0.6998 O 0 0 0 0 0 0 -5.4991 -2.0937 0.6258 C 0 0 0 0 0 0 -6.7499 -2.1229 0.5726 O 0 0 0 0 0 0 4.8314 -0.2205 0.6420 C 0 0 0 0 0 0 5.6130 -0.4820 -0.6597 C 0 0 0 0 0 0 7.0786 -0.8507 -0.4112 C 0 0 0 0 0 0 7.4642 -1.0256 0.7665 O 0 0 0 0 0 0 -4.8151 -3.0810 0.9737 O 0 5 0 0 0 0 7.8049 -0.9491 -1.4240 O 0 5 0 0 0 0 1.2401 -2.4271 0.4170 H 0 0 0 0 0 0 2.9949 -2.4970 0.5460 H 0 0 0 0 0 0 2.0264 -2.0611 1.9613 H 0 0 0 0 0 0 3.6728 2.3924 -0.1957 H 0 0 0 0 0 0 1.1369 2.3597 -0.3630 H 0 0 0 0 0 0 -0.5270 -0.8909 0.4915 H 0 0 0 0 0 0 -2.8032 -1.6049 0.6033 H 0 0 0 0 0 0 -6.6271 0.2425 -0.1645 H 0 0 0 0 0 0 -5.4995 2.3956 -0.7774 H 0 0 0 0 0 0 -2.9699 3.5399 -0.9926 H 0 0 0 0 0 0 5.3498 0.5342 1.2345 H 0 0 0 0 0 0 4.8170 -1.1224 1.2538 H 0 0 0 0 0 0 5.1456 -1.2857 -1.2267 H 0 0 0 0 0 0 5.5983 0.4058 -1.2903 H 0 0 0 0 0 0 1 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 20 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 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 32 1 0 0 0 11 12 1 0 0 0 11 18 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 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 20 21 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 21 38 1 0 0 0 21 39 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 M CHG 2 24 -1 25 -1 M END > ZINC03815565 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 10.1946 > 9.7974e-05 > 1 $$$$ ZINC03815552 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.5216 1.7550 -0.7295 C 0 0 0 0 0 0 2.7271 0.2859 -0.4620 C 0 0 0 0 0 0 3.9880 -0.3957 -0.4218 C 0 0 0 0 0 0 3.7321 -1.7086 -0.1402 C 0 0 0 0 0 0 2.3708 -1.8410 -0.0158 N 0 0 0 0 0 0 1.7424 -0.6344 -0.2063 C 0 0 0 0 0 0 0.3161 -0.4898 -0.1294 C 0 0 0 0 0 0 -0.7174 -1.3342 0.0954 C 0 0 0 0 0 0 -2.1336 -0.9787 0.1238 C 0 0 0 0 0 0 -2.7924 0.2519 -0.0550 C 0 0 0 0 0 0 -4.2036 0.2546 0.0210 C 0 0 0 0 0 0 -4.9313 -0.9359 0.2720 C 0 0 0 0 0 0 -4.2513 -2.1624 0.4549 C 0 0 0 0 0 0 -2.8482 -2.1397 0.3711 C 0 0 0 0 0 0 -1.9414 -3.1907 0.5019 N 0 0 0 0 0 0 -0.6734 -2.7810 0.3493 C 0 0 0 0 0 0 0.2902 -3.5408 0.4209 O 0 0 0 0 0 0 -5.0822 1.7937 -0.2267 S 0 0 0 0 0 0 -6.5253 1.5837 -0.0500 O 0 0 0 0 0 0 -4.3688 2.8522 0.4977 O 0 0 0 0 0 0 -4.8276 2.1069 -1.8764 N 0 0 0 0 0 0 5.3563 0.2099 -0.6428 C 0 0 0 0 0 0 5.8451 1.0256 0.5684 C 0 0 0 0 0 0 7.1889 1.7114 0.3145 C 0 0 0 0 0 0 7.7986 1.4587 -0.7485 O 0 0 0 0 0 0 7.5868 2.4916 1.2055 O 0 5 0 0 0 0 2.1557 2.2506 0.1692 H 0 0 0 0 0 0 3.4544 2.2361 -1.0235 H 0 0 0 0 0 0 1.7989 1.8991 -1.5316 H 0 0 0 0 0 0 4.3977 -2.5505 -0.0169 H 0 0 0 0 0 0 1.8741 -2.7058 0.1932 H 0 0 0 0 0 0 0.0236 0.5358 -0.2894 H 0 0 0 0 0 0 -2.2508 1.1672 -0.2418 H 0 0 0 0 0 0 -6.0100 -0.8980 0.3209 H 0 0 0 0 0 0 -4.7935 -3.0768 0.6470 H 0 0 0 0 0 0 -2.2045 -4.1445 0.6890 H 0 0 0 0 0 0 -3.8760 2.4442 -2.0030 H 0 0 0 0 0 0 -5.4972 2.8139 -2.1707 H 0 0 0 0 0 0 6.0716 -0.5842 -0.8601 H 0 0 0 0 0 0 5.3280 0.8401 -1.5321 H 0 0 0 0 0 0 5.1219 1.7988 0.8228 H 0 0 0 0 0 0 5.9475 0.3836 1.4419 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 30 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 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 33 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 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 2 0 0 0 24 26 1 0 0 0 M CHG 1 26 -1 M END > ZINC03815552 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -33.9055 > 5.54657e-05 > 1 $$$$ ZINC03815540 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.8879 2.1558 -0.8444 C 0 0 0 0 0 0 2.0194 0.7042 -0.4619 C 0 0 0 0 0 0 3.2534 -0.0170 -0.3258 C 0 0 0 0 0 0 2.9418 -1.2951 0.0524 C 0 0 0 0 0 0 1.5718 -1.3629 0.1288 N 0 0 0 0 0 0 0.9892 -0.1626 -0.1914 C 0 0 0 0 0 0 -0.4410 0.0069 -0.1980 C 0 0 0 0 0 0 -1.4969 -0.7980 0.0754 C 0 0 0 0 0 0 -2.9149 -0.4377 0.0001 C 0 0 0 0 0 0 -3.5694 0.7575 -0.3577 C 0 0 0 0 0 0 -4.9886 0.7867 -0.3353 C 0 0 0 0 0 0 -5.7123 -0.3753 0.0460 C 0 0 0 0 0 0 -5.0466 -1.5684 0.4034 C 0 0 0 0 0 0 -3.6439 -1.5564 0.3658 C 0 0 0 0 0 0 -2.7541 -2.5869 0.6604 N 0 0 0 0 0 0 -1.4798 -2.2046 0.5038 C 0 0 0 0 0 0 -0.5297 -2.9635 0.6990 O 0 0 0 0 0 0 -5.7304 2.0399 -0.7151 C 0 0 0 0 0 0 -5.0744 3.0499 -1.0517 O 0 0 0 0 0 0 3.8001 -2.4755 0.3598 C 0 0 0 0 0 0 4.6554 0.5140 -0.5550 C 0 0 0 0 0 0 5.4355 0.7362 0.7557 C 0 0 0 0 0 0 6.9035 1.1032 0.5203 C 0 0 0 0 0 0 7.2753 1.3824 -0.6416 O 0 0 0 0 0 0 -6.9822 2.0270 -0.6828 O 0 5 0 0 0 0 7.6458 1.0940 1.5263 O 0 5 0 0 0 0 2.7252 2.7300 -0.4479 H 0 0 0 0 0 0 1.8803 2.2578 -1.9291 H 0 0 0 0 0 0 0.9704 2.5868 -0.4456 H 0 0 0 0 0 0 1.0257 -2.1827 0.3913 H 0 0 0 0 0 0 -0.7238 1.0040 -0.4984 H 0 0 0 0 0 0 -3.0201 1.6416 -0.6480 H 0 0 0 0 0 0 -6.7922 -0.3329 0.0572 H 0 0 0 0 0 0 -5.6035 -2.4469 0.6901 H 0 0 0 0 0 0 -3.0411 -3.5055 0.9487 H 0 0 0 0 0 0 4.0492 -2.4996 1.4205 H 0 0 0 0 0 0 3.2989 -3.4081 0.1022 H 0 0 0 0 0 0 4.7350 -2.4299 -0.1992 H 0 0 0 0 0 0 5.1927 -0.1932 -1.1875 H 0 0 0 0 0 0 4.6144 1.4441 -1.1212 H 0 0 0 0 0 0 4.9687 1.5229 1.3463 H 0 0 0 0 0 0 5.4188 -0.1693 1.3601 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 20 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 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 32 1 0 0 0 11 12 1 0 0 0 11 18 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 15 16 1 0 0 0 15 35 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 25 1 0 0 0 20 36 1 0 0 0 20 37 1 0 0 0 20 38 1 0 0 0 21 22 1 0 0 0 21 39 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 41 1 0 0 0 22 42 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 M CHG 2 25 -1 26 -1 M END > ZINC03815540 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 7.78311 > 0.00011964 > 1 $$$$ ZINC03815541 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -2.2241 -1.9838 -0.6427 C 0 0 0 0 0 0 -2.4965 -0.5218 -0.3980 C 0 0 0 0 0 0 -3.7906 0.0897 -0.3228 C 0 0 0 0 0 0 -3.6048 1.4218 -0.0703 C 0 0 0 0 0 0 -2.2473 1.6285 -0.0071 N 0 0 0 0 0 0 -1.5571 0.4579 -0.2036 C 0 0 0 0 0 0 -0.1229 0.3990 -0.1734 C 0 0 0 0 0 0 0.8640 1.3010 0.0362 C 0 0 0 0 0 0 2.2982 1.0258 0.0427 C 0 0 0 0 0 0 3.0225 -0.1635 -0.1607 C 0 0 0 0 0 0 4.4317 -0.0943 -0.0709 C 0 0 0 0 0 0 5.0922 1.1259 0.2187 C 0 0 0 0 0 0 4.3478 2.3124 0.4143 C 0 0 0 0 0 0 2.9485 2.2177 0.3179 C 0 0 0 0 0 0 1.9858 3.2144 0.4723 N 0 0 0 0 0 0 0.7415 2.7385 0.3165 C 0 0 0 0 0 0 -0.2614 3.4438 0.4045 O 0 0 0 0 0 0 5.4035 -1.5835 -0.2817 S 0 0 0 0 0 0 5.4811 -1.9192 -1.7083 O 0 0 0 0 0 0 6.6159 -1.4597 0.5380 O 0 0 0 0 0 0 4.4545 -2.7838 0.4589 N 0 0 0 0 0 0 -4.5806 2.5327 0.1247 C 0 0 0 0 0 0 -5.1268 -0.6040 -0.4772 C 0 0 0 0 0 0 -5.6309 -1.2038 0.8481 C 0 0 0 0 0 0 -6.9680 -1.9319 0.6991 C 0 0 0 0 0 0 -7.5418 -1.9107 -0.4126 O 0 0 0 0 0 0 -7.3996 -2.5062 1.7214 O 0 5 0 0 0 0 -1.4314 -2.3420 0.0128 H 0 0 0 0 0 0 -1.9255 -2.1420 -1.6783 H 0 0 0 0 0 0 -3.1137 -2.5827 -0.4467 H 0 0 0 0 0 0 -1.7890 2.5203 0.1736 H 0 0 0 0 0 0 0.2267 -0.6040 -0.3593 H 0 0 0 0 0 0 2.5299 -1.1000 -0.3774 H 0 0 0 0 0 0 6.1705 1.1387 0.2881 H 0 0 0 0 0 0 4.8392 3.2492 0.6335 H 0 0 0 0 0 0 2.1966 4.1778 0.6750 H 0 0 0 0 0 0 4.7827 -3.6936 0.1427 H 0 0 0 0 0 0 4.5394 -2.6975 1.4691 H 0 0 0 0 0 0 -4.9783 2.8660 -0.8336 H 0 0 0 0 0 0 -5.4201 2.1992 0.7360 H 0 0 0 0 0 0 -4.1213 3.3864 0.6224 H 0 0 0 0 0 0 -5.8596 0.1061 -0.8617 H 0 0 0 0 0 0 -5.0439 -1.3850 -1.2333 H 0 0 0 0 0 0 -4.9045 -1.9124 1.2430 H 0 0 0 0 0 0 -5.7528 -0.4206 1.5948 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 6 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 4 22 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 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 33 1 0 0 0 11 12 1 0 0 0 11 18 1 0 0 0 12 13 2 0 0 0 12 34 1 0 0 0 13 14 1 0 0 0 13 35 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 2 0 0 0 18 19 2 0 0 0 18 20 2 0 0 0 18 21 1 0 0 0 21 37 1 0 0 0 21 38 1 0 0 0 22 39 1 0 0 0 22 40 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 24 25 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 25 26 2 0 0 0 25 27 1 0 0 0 M CHG 1 27 -1 M END > ZINC03815541 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -36.8169 > 8.18338e-05 > 1 $$$$ ZINC03815550 3D Structure written by MMmdl. 44 46 0 0 1 0 999 V2000 1.8808 -0.3576 2.9475 C 0 0 0 0 0 0 1.3436 -0.2066 1.5867 N 0 0 0 0 0 0 2.3061 0.1742 0.5298 C 0 0 1 0 0 0 3.8003 -0.1029 0.8055 C 0 0 0 0 0 0 4.6570 0.3899 -0.3802 C 0 0 1 0 0 0 2.8409 0.0476 -1.9257 C 0 0 0 0 0 0 1.9476 -0.4987 -0.7997 C 0 0 2 0 0 0 0.4742 -0.3065 -1.0489 C 0 0 0 0 0 0 -0.4309 -0.1760 -0.0555 C 0 0 0 0 0 0 0.0006 -0.2746 1.3524 C 0 0 0 0 0 0 -0.8039 -0.4215 2.2745 O 0 0 0 0 0 0 -1.9103 0.0732 -0.3814 C 0 0 0 0 0 0 -2.4588 1.3719 0.2647 C 0 0 2 0 0 0 -3.9281 1.6147 -0.1182 C 0 0 0 0 0 0 -4.8061 0.4093 0.2501 C 0 0 0 0 0 0 -4.2814 -0.8731 -0.4130 C 0 0 0 0 0 0 -2.8125 -1.1409 -0.0420 C 0 0 1 0 0 0 -2.2607 -2.5872 -0.9303 Cl 0 0 0 0 0 0 -1.4895 2.7760 -0.2608 Cl 0 0 0 0 0 0 6.0293 0.0068 -0.1655 N 0 0 0 0 0 0 4.2355 -0.2539 -1.6123 N 0 0 1 0 0 0 1.1259 -0.5837 3.7017 H 0 0 0 0 0 0 2.3753 0.5608 3.2634 H 0 0 0 0 0 0 2.6027 -1.1733 2.9848 H 0 0 0 0 0 0 2.1942 1.2535 0.4081 H 0 0 0 0 0 0 3.9565 -1.1721 0.9627 H 0 0 0 0 0 0 4.1265 0.4048 1.7132 H 0 0 0 0 0 0 4.5881 1.4762 -0.4737 H 0 0 0 0 0 0 2.5831 -0.4282 -2.8730 H 0 0 0 0 0 0 2.7028 1.1225 -2.0548 H 0 0 0 0 0 0 2.1102 -1.5763 -0.7259 H 0 0 0 0 0 0 0.1609 -0.2630 -2.0815 H 0 0 0 0 0 0 -1.9787 0.2158 -1.4607 H 0 0 0 0 0 0 -2.3873 1.3287 1.3523 H 0 0 0 0 0 0 -4.2986 2.5104 0.3819 H 0 0 0 0 0 0 -4.0028 1.8077 -1.1894 H 0 0 0 0 0 0 -4.8243 0.2832 1.3337 H 0 0 0 0 0 0 -5.8366 0.5919 -0.0570 H 0 0 0 0 0 0 -4.8985 -1.7229 -0.1180 H 0 0 0 0 0 0 -4.3764 -0.7872 -1.4964 H 0 0 0 0 0 0 -2.7562 -1.3840 1.0198 H 0 0 0 0 0 0 6.6521 0.4975 -0.7898 H 0 0 0 0 0 0 6.3181 0.2552 0.7705 H 0 0 0 0 0 0 4.8257 0.0082 -2.3888 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 10 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 25 1 0 0 0 4 5 1 0 0 0 4 26 1 0 0 0 4 27 1 0 0 0 5 20 1 0 0 0 5 21 1 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 29 1 0 0 0 6 30 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 9 2 0 0 0 8 32 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 34 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 15 16 1 0 0 0 15 37 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 41 1 0 0 0 20 42 1 0 0 0 20 43 1 0 0 0 21 44 1 0 0 0 M END > ZINC03815550 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_7_4_25 > 5_S_21_20_4_28 > 7_S_3_6_8_31 > 13_S_19_12_14_34 > 17_R_18_12_16_41 > 9.99813 > 6.29386e-05 > 1 $$$$ ZINC03815557 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 -2.3222 -2.7440 -2.0063 C 0 0 0 0 0 0 -2.0731 -1.2492 -2.2732 C 0 0 0 0 0 0 -1.4255 -0.5810 -1.1247 N 0 0 0 0 0 0 -2.2686 0.0343 -0.1350 C 0 0 0 0 0 0 -1.6566 0.6837 0.9500 C 0 0 0 0 0 0 -0.2055 0.7017 1.0291 C 0 0 0 0 0 0 0.5570 0.1072 0.0913 C 0 0 0 0 0 0 -0.0583 -0.5811 -1.0532 C 0 0 0 0 0 0 0.6348 -1.1362 -1.9111 O 0 0 0 0 0 0 2.0228 0.1482 0.2159 C 0 0 0 0 0 0 2.7556 1.1956 -0.3904 C 0 0 0 0 0 0 4.1617 1.2058 -0.3077 C 0 0 0 0 0 0 4.8407 0.1732 0.3670 C 0 0 0 0 0 0 4.1121 -0.8757 0.9602 C 0 0 0 0 0 0 2.7058 -0.8956 0.8834 C 0 0 0 0 0 0 1.8459 -2.2005 1.6243 Cl 0 0 0 0 0 0 1.9574 2.4811 -1.2279 Cl 0 0 0 0 0 0 -2.4945 1.2766 1.9073 C 0 0 0 0 0 0 -3.8309 1.2308 1.7989 N 0 0 0 0 0 0 -4.3000 0.5910 0.7509 C 0 0 0 0 0 0 -3.6190 0.0051 -0.2114 N 0 0 0 0 0 0 -5.6490 0.5357 0.6448 N 0 0 0 0 0 0 -1.3880 -3.2762 -1.8224 H 0 0 0 0 0 0 -2.9699 -2.8884 -1.1408 H 0 0 0 0 0 0 -2.8057 -3.2144 -2.8627 H 0 0 0 0 0 0 -3.0162 -0.7612 -2.5195 H 0 0 0 0 0 0 -1.4744 -1.1355 -3.1786 H 0 0 0 0 0 0 0.2499 1.2072 1.8691 H 0 0 0 0 0 0 4.7191 2.0082 -0.7690 H 0 0 0 0 0 0 5.9196 0.1826 0.4249 H 0 0 0 0 0 0 4.6314 -1.6725 1.4729 H 0 0 0 0 0 0 -2.0905 1.7922 2.7662 H 0 0 0 0 0 0 -6.0286 0.2594 -0.2449 H 0 0 0 0 0 0 -6.1791 1.1569 1.2323 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 2 26 1 0 0 0 2 27 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 4 21 2 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 18 2 0 0 0 6 7 2 0 0 0 6 28 1 0 0 0 7 8 1 0 0 0 7 10 1 0 0 0 8 9 2 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 17 1 0 0 0 12 13 1 0 0 0 12 29 1 0 0 0 13 14 2 0 0 0 13 30 1 0 0 0 14 15 1 0 0 0 14 31 1 0 0 0 15 16 1 0 0 0 18 19 1 0 0 0 18 32 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 22 33 1 0 0 0 22 34 1 0 0 0 M END > ZINC03815557 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -98.5103 > 5.05491e-05 > 1 $$$$ ZINC03815528 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 -5.4543 -1.3918 -1.4156 C 0 0 0 0 0 0 -4.5485 -1.4319 -0.3234 O 0 0 0 0 0 0 -3.3714 -0.6556 -0.5077 C 0 0 2 0 0 0 -2.3023 -1.2209 0.4399 C 0 0 0 0 0 0 -0.9642 -0.4363 0.3746 C 0 0 1 0 0 0 -1.2824 1.0509 0.6873 C 0 0 0 0 0 0 -2.3426 1.6425 -0.2551 C 0 0 1 0 0 0 -3.6431 0.8248 -0.1919 C 0 0 0 0 0 0 -2.5676 2.9833 0.1607 O 0 0 0 0 0 0 -3.1226 3.8232 -0.8402 C 0 0 0 0 0 0 0.1418 -1.0721 1.2941 C 0 0 2 0 0 0 1.2118 -0.0793 1.8135 C 0 0 0 0 0 0 2.1735 0.3317 0.6844 C 0 0 1 0 0 0 3.2795 1.2912 1.1652 C 0 0 0 0 0 0 4.1346 1.6707 0.0419 N 0 0 2 0 0 0 4.7999 0.5119 -0.5293 C 0 0 1 0 0 0 3.7525 -0.4866 -1.0674 C 0 0 0 0 0 0 2.8103 -0.9249 0.0636 C 0 0 2 0 0 0 0.9337 -2.2619 0.6651 C 0 0 1 0 0 0 0.1066 -3.3063 0.1290 N 0 0 0 0 0 0 5.6096 1.0006 -1.6179 N 0 0 0 0 0 0 1.7687 -1.8234 -0.4352 N 0 0 1 0 0 0 -6.3093 -2.0324 -1.1999 H 0 0 0 0 0 0 -5.8325 -0.3855 -1.5946 H 0 0 0 0 0 0 -4.9867 -1.7586 -2.3302 H 0 0 0 0 0 0 -3.0098 -0.7595 -1.5327 H 0 0 0 0 0 0 -2.1628 -2.2682 0.1854 H 0 0 0 0 0 0 -2.6849 -1.2106 1.4612 H 0 0 0 0 0 0 -0.6035 -0.4739 -0.6535 H 0 0 0 0 0 0 -1.6183 1.1483 1.7206 H 0 0 0 0 0 0 -0.3934 1.6719 0.5914 H 0 0 0 0 0 0 -1.9431 1.6280 -1.2712 H 0 0 0 0 0 0 -4.3739 1.2285 -0.8898 H 0 0 0 0 0 0 -4.0815 0.9118 0.8028 H 0 0 0 0 0 0 -4.1083 3.4830 -1.1572 H 0 0 0 0 0 0 -3.2334 4.8327 -0.4444 H 0 0 0 0 0 0 -2.4728 3.8787 -1.7145 H 0 0 0 0 0 0 -0.3686 -1.4451 2.1836 H 0 0 0 0 0 0 1.7887 -0.5694 2.5987 H 0 0 0 0 0 0 0.7674 0.7904 2.2948 H 0 0 0 0 0 0 1.6053 0.8522 -0.0880 H 0 0 0 0 0 0 2.8308 2.1926 1.5845 H 0 0 0 0 0 0 3.8778 0.8327 1.9541 H 0 0 0 0 0 0 4.7998 2.3726 0.3328 H 0 0 0 0 0 0 5.4365 0.0268 0.2140 H 0 0 0 0 0 0 4.2457 -1.3616 -1.4926 H 0 0 0 0 0 0 3.1789 -0.0269 -1.8746 H 0 0 0 0 0 0 3.3991 -1.4501 0.8175 H 0 0 0 0 0 0 1.5696 -2.7183 1.4274 H 0 0 0 0 0 0 0.7061 -4.0186 -0.2634 H 0 0 0 0 0 0 -0.4143 -3.7494 0.8728 H 0 0 0 0 0 0 6.4783 1.3897 -1.2827 H 0 0 0 0 0 0 5.8631 0.2331 -2.2250 H 0 0 0 0 0 0 1.1908 -1.3045 -1.0822 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 1 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 4 28 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 29 1 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 32 1 0 0 0 8 33 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 10 37 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 12 39 1 0 0 0 12 40 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 14 43 1 0 0 0 15 16 1 0 0 0 15 44 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 45 1 0 0 0 17 18 1 0 0 0 17 46 1 0 0 0 17 47 1 0 0 0 18 22 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 22 1 0 0 0 19 49 1 0 0 0 20 50 1 0 0 0 20 51 1 0 0 0 21 52 1 0 0 0 21 53 1 0 0 0 22 54 1 0 0 0 M END > ZINC03815528 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_2_8_4_26 > 5_ANR_4_6_11_29 > 7_S_9_8_6_32 > 11_S_19_5_12_38 > 13_S_18_14_12_41 > 16_S_15_21_17_45 > 18_S_22_13_17_48 > 19_S_22_20_11_49 > 10.7918 > 8.1472e-05 > 1 $$$$ ZINC03815531 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 5.5778 -1.8737 -1.2545 C 0 0 0 0 0 0 4.5491 -0.8496 -1.1266 N 0 0 1 0 0 0 4.4138 -0.3771 0.2414 C 0 0 1 0 0 0 3.6332 0.9572 0.2827 C 0 0 0 0 0 0 2.1296 0.7597 -0.0208 C 0 0 1 0 0 0 1.5913 -0.3088 0.9322 C 0 0 1 0 0 0 0.1053 -0.4440 0.7217 C 0 0 0 0 0 0 -0.6765 0.5613 0.2661 C 0 0 0 0 0 0 -0.0863 1.8889 0.0119 C 0 0 0 0 0 0 -0.7853 2.8848 -0.1850 O 0 0 0 0 0 0 1.2762 1.9672 0.0034 N 0 0 0 0 0 0 1.9549 3.2605 -0.1718 C 0 0 0 0 0 0 -2.1945 0.4183 0.0538 C 0 0 0 0 0 0 -2.8808 -0.7316 0.8391 C 0 0 2 0 0 0 -4.3990 -0.7549 0.5889 C 0 0 0 0 0 0 -4.7242 -0.8564 -0.9081 C 0 0 0 0 0 0 -4.0591 0.2853 -1.6939 C 0 0 0 0 0 0 -2.5394 0.3452 -1.4549 C 0 0 2 0 0 0 -1.7584 -1.0735 -2.2135 Cl 0 0 0 0 0 0 -2.6151 -0.5423 2.5950 Cl 0 0 0 0 0 0 2.3619 -1.6195 0.7185 C 0 0 0 0 0 0 3.7691 -1.4044 1.0512 N 0 0 1 0 0 0 6.5507 -1.4996 -0.9320 H 0 0 0 0 0 0 5.3359 -2.7600 -0.6672 H 0 0 0 0 0 0 5.6654 -2.1837 -2.2965 H 0 0 0 0 0 0 4.7843 -0.0686 -1.7261 H 0 0 0 0 0 0 5.4114 -0.1929 0.6465 H 0 0 0 0 0 0 4.0904 1.6631 -0.4106 H 0 0 0 0 0 0 3.7439 1.3913 1.2776 H 0 0 0 0 0 0 2.0540 0.3724 -1.0390 H 0 0 0 0 0 0 1.7271 0.0092 1.9679 H 0 0 0 0 0 0 -0.3078 -1.4128 0.9522 H 0 0 0 0 0 0 2.5153 3.2694 -1.1066 H 0 0 0 0 0 0 1.2798 4.1168 -0.2008 H 0 0 0 0 0 0 2.6446 3.4462 0.6511 H 0 0 0 0 0 0 -2.6473 1.3333 0.4405 H 0 0 0 0 0 0 -2.4665 -1.6980 0.5502 H 0 0 0 0 0 0 -4.8521 0.1488 0.9992 H 0 0 0 0 0 0 -4.8498 -1.5925 1.1226 H 0 0 0 0 0 0 -5.8043 -0.8283 -1.0563 H 0 0 0 0 0 0 -4.3881 -1.8197 -1.2942 H 0 0 0 0 0 0 -4.2654 0.1772 -2.7594 H 0 0 0 0 0 0 -4.5051 1.2346 -1.3933 H 0 0 0 0 0 0 -2.1434 1.2231 -1.9685 H 0 0 0 0 0 0 1.9643 -2.4024 1.3653 H 0 0 0 0 0 0 2.2627 -1.9713 -0.3102 H 0 0 0 0 0 0 4.2734 -2.2727 0.9520 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 3 4 1 0 0 0 3 22 1 0 0 0 3 27 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 4 29 1 0 0 0 5 11 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 21 1 0 0 0 6 31 1 0 0 0 7 8 2 0 0 0 7 32 1 0 0 0 8 9 1 0 0 0 8 13 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 12 33 1 0 0 0 12 34 1 0 0 0 12 35 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 44 1 0 0 0 21 22 1 0 0 0 21 45 1 0 0 0 21 46 1 0 0 0 22 47 1 0 0 0 M END > ZINC03815531 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_22_2_4_27 > 5_S_11_6_4_30 > 6_S_5_21_7_31 > 14_S_20_13_15_37 > 18_S_19_13_17_44 > 17.0383 > 8.26041e-05 > 1 $$$$ ZINC03815516 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -2.5314 0.6457 2.8572 C 0 0 0 0 0 0 -2.0054 0.4414 1.4980 N 0 0 0 0 0 0 -2.9767 -0.0177 0.4799 C 0 0 1 0 0 0 -4.4671 0.2954 0.7519 C 0 0 0 0 0 0 -5.3855 -0.1860 -0.3941 C 0 0 2 0 0 0 -3.5122 -0.1364 -1.9666 C 0 0 0 0 0 0 -2.6241 0.5321 -0.9063 C 0 0 2 0 0 0 -1.1507 0.3269 -1.1429 C 0 0 0 0 0 0 -0.2379 0.3079 -0.1492 C 0 0 0 0 0 0 -0.6673 0.5481 1.2450 C 0 0 0 0 0 0 0.1263 0.8422 2.1389 O 0 0 0 0 0 0 1.2380 0.0380 -0.4716 C 0 0 0 0 0 0 1.8312 -1.1608 0.3019 C 0 0 0 0 0 0 3.2776 -1.4483 -0.1329 C 0 0 1 0 0 0 4.1528 -0.1893 0.0396 C 0 0 0 0 0 0 3.5768 1.0058 -0.7482 C 0 0 1 0 0 0 2.1289 1.2892 -0.3152 C 0 0 0 0 0 0 4.3234 2.1923 -0.5121 O 0 0 0 0 0 0 5.5474 2.2753 -1.2263 C 0 0 0 0 0 0 3.7482 -2.5228 0.6701 O 0 0 0 0 0 0 4.8792 -3.2030 0.1473 C 0 0 0 0 0 0 -5.5447 -1.6179 -0.3836 N 0 0 0 0 0 0 -4.9107 0.2071 -1.7122 N 0 0 2 0 0 0 -1.7652 0.8379 3.6096 H 0 0 0 0 0 0 -3.2098 1.4981 2.8803 H 0 0 0 0 0 0 -3.0718 -0.2397 3.1921 H 0 0 0 0 0 0 -2.8741 -1.1042 0.4544 H 0 0 0 0 0 0 -4.5929 1.3722 0.8742 H 0 0 0 0 0 0 -4.8059 -0.1566 1.6849 H 0 0 0 0 0 0 -6.3795 0.2428 -0.2495 H 0 0 0 0 0 0 -3.2435 0.2138 -2.9643 H 0 0 0 0 0 0 -3.3769 -1.2189 -1.9660 H 0 0 0 0 0 0 -2.7894 1.6111 -0.9347 H 0 0 0 0 0 0 -0.8443 0.1760 -2.1675 H 0 0 0 0 0 0 1.2798 -0.2353 -1.5268 H 0 0 0 0 0 0 1.8207 -0.9685 1.3755 H 0 0 0 0 0 0 1.2194 -2.0496 0.1437 H 0 0 0 0 0 0 3.2678 -1.7502 -1.1820 H 0 0 0 0 0 0 4.2153 0.0685 1.0976 H 0 0 0 0 0 0 5.1691 -0.3957 -0.2892 H 0 0 0 0 0 0 3.5772 0.7780 -1.8159 H 0 0 0 0 0 0 1.7262 2.1127 -0.9060 H 0 0 0 0 0 0 2.1299 1.6295 0.7211 H 0 0 0 0 0 0 6.2460 1.4929 -0.9312 H 0 0 0 0 0 0 5.3833 2.2124 -2.3027 H 0 0 0 0 0 0 6.0216 3.2344 -1.0183 H 0 0 0 0 0 0 5.7524 -2.5542 0.0840 H 0 0 0 0 0 0 5.1350 -4.0346 0.8040 H 0 0 0 0 0 0 4.6730 -3.6126 -0.8423 H 0 0 0 0 0 0 -6.1679 -1.8740 -1.1366 H 0 0 0 0 0 0 -4.6660 -2.0643 -0.5923 H 0 0 0 0 0 0 -5.0181 1.2109 -1.8038 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 10 1 0 0 0 2 3 1 0 0 0 3 7 1 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 4 29 1 0 0 0 5 22 1 0 0 0 5 23 1 0 0 0 5 30 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 31 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 36 1 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 15 40 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 16 41 1 0 0 0 17 42 1 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 21 1 0 0 0 21 47 1 0 0 0 21 48 1 0 0 0 21 49 1 0 0 0 22 50 1 0 0 0 22 51 1 0 0 0 23 52 1 0 0 0 M END > ZINC03815516 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_7_4_27 > 5_R_23_22_4_30 > 7_S_3_6_8_33 > 14_S_20_15_13_38 > 16_R_18_15_17_41 > 22.8774 > 0.000159889 > 1 $$$$ ZINC03815554 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 3.3227 4.0641 -0.9679 C 0 0 0 0 0 0 2.5144 2.9449 -0.3029 C 0 0 0 0 0 0 2.1578 1.8137 -1.2857 C 0 0 0 0 0 0 1.3891 0.7373 -0.6281 N 0 0 0 0 0 0 2.1191 -0.3581 -0.0495 C 0 0 0 0 0 0 1.3923 -1.3911 0.5652 C 0 0 0 0 0 0 -0.0583 -1.3060 0.5961 C 0 0 0 0 0 0 -0.7126 -0.2595 0.0567 C 0 0 0 0 0 0 0.0245 0.8366 -0.5892 C 0 0 0 0 0 0 -0.5683 1.8059 -1.0725 O 0 0 0 0 0 0 -2.1823 -0.2141 0.1169 C 0 0 0 0 0 0 -2.9511 -0.7550 -0.9404 C 0 0 0 0 0 0 -4.3564 -0.6682 -0.9003 C 0 0 0 0 0 0 -4.9981 -0.0367 0.1824 C 0 0 0 0 0 0 -4.2325 0.5124 1.2289 C 0 0 0 0 0 0 -2.8266 0.4310 1.1988 C 0 0 0 0 0 0 -1.9207 1.1174 2.5023 Cl 0 0 0 0 0 0 -2.1992 -1.5377 -2.2870 Cl 0 0 0 0 0 0 2.1209 -2.4515 1.1262 C 0 0 0 0 0 0 3.4613 -2.4863 1.0820 N 0 0 0 0 0 0 4.0428 -1.4657 0.4921 C 0 0 0 0 0 0 3.4701 -0.4240 -0.0735 N 0 0 0 0 0 0 5.3962 -1.4942 0.4552 N 0 0 0 0 0 0 3.5613 4.8500 -0.2509 H 0 0 0 0 0 0 4.2627 3.6861 -1.3711 H 0 0 0 0 0 0 2.7647 4.5204 -1.7863 H 0 0 0 0 0 0 1.6024 3.3676 0.1217 H 0 0 0 0 0 0 3.0863 2.5392 0.5331 H 0 0 0 0 0 0 3.0676 1.4119 -1.7324 H 0 0 0 0 0 0 1.6065 2.2220 -2.1347 H 0 0 0 0 0 0 -0.6030 -2.1104 1.0704 H 0 0 0 0 0 0 -4.9416 -1.0845 -1.7075 H 0 0 0 0 0 0 -6.0761 0.0313 0.2075 H 0 0 0 0 0 0 -4.7225 1.0030 2.0576 H 0 0 0 0 0 0 1.6256 -3.2783 1.6139 H 0 0 0 0 0 0 5.8520 -0.8571 -0.1760 H 0 0 0 0 0 0 5.8410 -2.3697 0.6740 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 4 9 1 0 0 0 4 5 1 0 0 0 5 22 2 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 19 2 0 0 0 7 8 2 0 0 0 7 31 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 9 10 2 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 18 1 0 0 0 13 14 1 0 0 0 13 32 1 0 0 0 14 15 2 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 16 17 1 0 0 0 19 20 1 0 0 0 19 35 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 M END > ZINC03815554 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -101.528 > 7.12539e-05 > 1 $$$$ ZINC03815571 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 -7.6269 -0.0142 -0.2751 C 0 0 0 0 0 0 -6.2618 -0.0099 -0.9719 C 0 0 0 0 0 0 -5.1654 -0.0092 -0.0180 N 0 0 0 0 0 0 -3.8283 -0.0057 -0.3104 C 0 0 0 0 0 0 -3.4770 -0.0026 -1.5836 N 0 0 0 0 0 0 -2.1614 0.0007 -1.8383 C 0 0 0 0 0 0 -1.2128 0.0010 -0.8050 C 0 0 0 0 0 0 0.2245 0.0046 -1.0245 C 0 0 0 0 0 0 1.0926 0.0046 0.0062 C 0 0 0 0 0 0 0.6104 0.0011 1.3960 C 0 0 0 0 0 0 1.3989 0.0011 2.3455 O 0 0 0 0 0 0 -0.7439 -0.0023 1.5854 N 0 0 0 0 0 0 -1.6946 -0.0025 0.5124 C 0 0 0 0 0 0 -3.0276 -0.0058 0.7375 N 0 0 0 0 0 0 -1.2919 -0.0060 2.9514 C 0 0 0 0 0 0 2.5392 0.0083 -0.2646 C 0 0 0 0 0 0 3.2438 -1.2145 -0.3635 C 0 0 0 0 0 0 4.6360 -1.2055 -0.5774 C 0 0 0 0 0 0 5.3302 0.0150 -0.6833 C 0 0 0 0 0 0 4.6308 1.2322 -0.5731 C 0 0 0 0 0 0 3.2386 1.2345 -0.3592 C 0 0 0 0 0 0 2.4150 2.7497 -0.2293 Cl 0 0 0 0 0 0 2.4268 -2.7337 -0.2390 Cl 0 0 0 0 0 0 -7.7526 -0.8990 0.3498 H 0 0 0 0 0 0 -7.7565 0.8678 0.3529 H 0 0 0 0 0 0 -8.4323 -0.0147 -1.0103 H 0 0 0 0 0 0 -6.1644 -0.8838 -1.6177 H 0 0 0 0 0 0 -6.1683 0.8667 -1.6146 H 0 0 0 0 0 0 -5.3747 -0.0114 0.9665 H 0 0 0 0 0 0 -1.8631 0.0033 -2.8764 H 0 0 0 0 0 0 0.5809 0.0072 -2.0450 H 0 0 0 0 0 0 -1.9154 -0.8886 3.0961 H 0 0 0 0 0 0 -0.5460 -0.0058 3.7467 H 0 0 0 0 0 0 -1.9192 0.8733 3.0993 H 0 0 0 0 0 0 5.1715 -2.1406 -0.6555 H 0 0 0 0 0 0 6.3987 0.0176 -0.8436 H 0 0 0 0 0 0 5.1623 2.1699 -0.6478 H 0 0 0 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 2 3 1 0 0 0 2 27 1 0 0 0 2 28 1 0 0 0 3 4 1 0 0 0 3 29 1 0 0 0 4 14 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 30 1 0 0 0 7 13 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 31 1 0 0 0 9 10 1 0 0 0 9 16 1 0 0 0 10 11 2 0 0 0 10 12 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 15 32 1 0 0 0 15 33 1 0 0 0 15 34 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 23 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 20 2 0 0 0 19 36 1 0 0 0 20 21 1 0 0 0 20 37 1 0 0 0 21 22 1 0 0 0 M END > ZINC03815571 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -97.4194 > 5.88994e-05 > 1 $$$$ ZINC03815563 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 -6.3872 1.4629 -0.9797 C 0 0 0 0 0 0 -6.0540 -0.0146 -0.7240 C 0 0 0 0 0 0 -7.2618 -0.7653 -0.1465 C 0 0 0 0 0 0 -4.9011 -0.1487 0.1548 N 0 0 0 0 0 0 -3.5715 -0.0757 -0.1736 C 0 0 0 0 0 0 -3.2526 0.1164 -1.4413 N 0 0 0 0 0 0 -1.9449 0.1825 -1.7251 C 0 0 0 0 0 0 -0.9691 0.0532 -0.7262 C 0 0 0 0 0 0 0.4616 0.1169 -0.9778 C 0 0 0 0 0 0 1.3570 -0.0141 0.0207 C 0 0 0 0 0 0 0.9125 -0.2273 1.4067 C 0 0 0 0 0 0 1.7262 -0.3481 2.3268 O 0 0 0 0 0 0 -0.4360 -0.2849 1.6264 N 0 0 0 0 0 0 -1.4151 -0.1495 0.5881 C 0 0 0 0 0 0 -2.7412 -0.2117 0.8428 N 0 0 0 0 0 0 -0.9469 -0.4961 2.9905 C 0 0 0 0 0 0 2.7955 0.0575 -0.2818 C 0 0 0 0 0 0 3.5172 -1.1241 -0.5728 C 0 0 0 0 0 0 4.9028 -1.0564 -0.8170 C 0 0 0 0 0 0 5.5737 0.1804 -0.7630 C 0 0 0 0 0 0 4.8577 1.3548 -0.4617 C 0 0 0 0 0 0 3.4719 1.2984 -0.2159 C 0 0 0 0 0 0 2.6274 2.7624 0.1508 Cl 0 0 0 0 0 0 2.7289 -2.6616 -0.6485 Cl 0 0 0 0 0 0 -7.2329 1.5617 -1.6607 H 0 0 0 0 0 0 -6.6405 1.9842 -0.0561 H 0 0 0 0 0 0 -5.5430 1.9822 -1.4352 H 0 0 0 0 0 0 -5.7964 -0.4764 -1.6791 H 0 0 0 0 0 0 -8.1157 -0.7069 -0.8225 H 0 0 0 0 0 0 -7.0365 -1.8225 -0.0011 H 0 0 0 0 0 0 -7.5730 -0.3522 0.8135 H 0 0 0 0 0 0 -5.0671 -0.3005 1.1358 H 0 0 0 0 0 0 -1.6750 0.3401 -2.7590 H 0 0 0 0 0 0 0.7902 0.2736 -1.9956 H 0 0 0 0 0 0 -1.5521 -1.4024 3.0212 H 0 0 0 0 0 0 -0.1800 -0.5958 3.7591 H 0 0 0 0 0 0 -1.5839 0.3403 3.2790 H 0 0 0 0 0 0 5.4513 -1.9598 -1.0419 H 0 0 0 0 0 0 6.6374 0.2274 -0.9472 H 0 0 0 0 0 0 5.3715 2.3041 -0.4136 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 15 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 14 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 34 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 16 35 1 0 0 0 16 36 1 0 0 0 16 37 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 24 1 0 0 0 19 20 1 0 0 0 19 38 1 0 0 0 20 21 2 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 M END > ZINC03815563 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -93.6689 > 8.16253e-05 > 1 $$$$ ZINC03815553 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 3.5468 3.6682 -1.1514 C 0 0 0 0 0 0 2.6681 2.6614 -0.3954 C 0 0 0 0 0 0 1.5940 3.3953 0.4261 C 0 0 0 0 0 0 2.0759 1.6182 -1.3743 C 0 0 0 0 0 0 1.2800 0.5712 -0.6983 N 0 0 0 0 0 0 1.9954 -0.5035 -0.0662 C 0 0 0 0 0 0 1.2572 -1.4922 0.6051 C 0 0 0 0 0 0 -0.1919 -1.3887 0.6305 C 0 0 0 0 0 0 -0.8345 -0.3747 0.0198 C 0 0 0 0 0 0 -0.0864 0.6625 -0.7056 C 0 0 0 0 0 0 -0.6748 1.5781 -1.2885 O 0 0 0 0 0 0 -2.3037 -0.3109 0.0724 C 0 0 0 0 0 0 -3.0783 -0.9883 -0.8984 C 0 0 0 0 0 0 -4.4829 -0.8860 -0.8696 C 0 0 0 0 0 0 -5.1178 -0.1043 0.1147 C 0 0 0 0 0 0 -4.3462 0.5802 1.0732 C 0 0 0 0 0 0 -2.9411 0.4846 1.0537 C 0 0 0 0 0 0 -2.0274 1.3381 2.2491 Cl 0 0 0 0 0 0 -2.3348 -1.9537 -2.1256 Cl 0 0 0 0 0 0 1.9732 -2.5331 1.2166 C 0 0 0 0 0 0 3.3126 -2.5912 1.1665 N 0 0 0 0 0 0 3.9055 -1.6136 0.5180 C 0 0 0 0 0 0 3.3450 -0.5949 -0.0991 N 0 0 0 0 0 0 5.2579 -1.6662 0.4727 N 0 0 0 0 0 0 2.9640 4.2413 -1.8735 H 0 0 0 0 0 0 4.0155 4.3757 -0.4666 H 0 0 0 0 0 0 4.3462 3.1631 -1.6945 H 0 0 0 0 0 0 3.3177 2.1392 0.3090 H 0 0 0 0 0 0 1.0461 2.7141 1.0774 H 0 0 0 0 0 0 2.0393 4.1570 1.0665 H 0 0 0 0 0 0 0.8684 3.8892 -0.2218 H 0 0 0 0 0 0 2.8843 1.1384 -1.9275 H 0 0 0 0 0 0 1.5021 2.1301 -2.1484 H 0 0 0 0 0 0 -0.7453 -2.1517 1.1598 H 0 0 0 0 0 0 -5.0728 -1.4062 -1.6104 H 0 0 0 0 0 0 -6.1953 -0.0252 0.1308 H 0 0 0 0 0 0 -4.8309 1.1857 1.8255 H 0 0 0 0 0 0 1.4684 -3.3265 1.7479 H 0 0 0 0 0 0 5.7178 -1.0735 -0.1974 H 0 0 0 0 0 0 5.6896 -2.5365 0.7342 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 28 1 0 0 0 3 29 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 23 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 2 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815553 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -104.625 > 9.14071e-05 > 1 $$$$ ZINC03815560 3D Structure written by MMmdl. 40 42 0 0 1 0 999 V2000 4.2143 4.4131 -0.0452 C 0 0 0 0 0 0 3.6882 3.3529 -1.0193 C 0 0 0 0 0 0 2.7304 2.3606 -0.3458 C 0 0 0 0 0 0 2.2046 1.2943 -1.3255 C 0 0 0 0 0 0 1.2959 0.3384 -0.6603 N 0 0 0 0 0 0 1.8670 -0.8512 -0.0895 C 0 0 0 0 0 0 1.0058 -1.7704 0.5323 C 0 0 0 0 0 0 -0.4175 -1.4789 0.5766 C 0 0 0 0 0 0 -0.9202 -0.3484 0.0441 C 0 0 0 0 0 0 -0.0397 0.6328 -0.6071 C 0 0 0 0 0 0 -0.4914 1.6795 -1.0812 O 0 0 0 0 0 0 -2.3674 -0.0925 0.1196 C 0 0 0 0 0 0 -3.2158 -0.5089 -0.9332 C 0 0 0 0 0 0 -4.5935 -0.2210 -0.8781 C 0 0 0 0 0 0 -5.1275 0.4879 0.2151 C 0 0 0 0 0 0 -4.2812 0.9130 1.2571 C 0 0 0 0 0 0 -2.9020 0.6303 1.2120 C 0 0 0 0 0 0 -1.8945 1.1694 2.5102 Cl 0 0 0 0 0 0 -2.5971 -1.3814 -2.2922 Cl 0 0 0 0 0 0 1.5809 -2.9241 1.0875 C 0 0 0 0 0 0 2.9027 -3.1478 1.0346 N 0 0 0 0 0 0 3.6169 -2.2262 0.4276 C 0 0 0 0 0 0 3.1949 -1.1072 -0.1226 N 0 0 0 0 0 0 4.9507 -2.4527 0.3683 N 0 0 0 0 0 0 4.8903 5.1038 -0.5500 H 0 0 0 0 0 0 3.3982 4.9991 0.3788 H 0 0 0 0 0 0 4.7624 3.9556 0.7790 H 0 0 0 0 0 0 4.5309 2.8126 -1.4527 H 0 0 0 0 0 0 3.1795 3.8472 -1.8482 H 0 0 0 0 0 0 1.8901 2.9070 0.0859 H 0 0 0 0 0 0 3.2419 1.8712 0.4845 H 0 0 0 0 0 0 3.0422 0.7662 -1.7819 H 0 0 0 0 0 0 1.7090 1.7792 -2.1685 H 0 0 0 0 0 0 -1.0673 -2.1983 1.0550 H 0 0 0 0 0 0 -5.2401 -0.5425 -1.6819 H 0 0 0 0 0 0 -6.1843 0.7102 0.2516 H 0 0 0 0 0 0 -4.6877 1.4627 2.0938 H 0 0 0 0 0 0 0.9776 -3.6707 1.5828 H 0 0 0 0 0 0 5.5366 -1.6717 0.1260 H 0 0 0 0 0 0 5.3176 -3.1701 0.9707 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 3 1 0 0 0 2 28 1 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 30 1 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 4 33 1 0 0 0 5 10 1 0 0 0 5 6 1 0 0 0 6 23 2 0 0 0 6 7 1 0 0 0 7 8 1 0 0 0 7 20 2 0 0 0 8 9 2 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 19 1 0 0 0 14 15 1 0 0 0 14 35 1 0 0 0 15 16 2 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 17 18 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 22 2 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC03815560 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -101.042 > 8.51915e-05 > 1 $$$$ ZINC03815548 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -5.1393 0.5514 0.2110 C 0 0 0 0 0 0 -4.2921 0.9365 1.2677 C 0 0 0 0 0 0 -2.9172 0.6338 1.2222 C 0 0 0 0 0 0 -2.3879 -0.0689 0.1142 C 0 0 0 0 0 0 -3.2370 -0.4453 -0.9530 C 0 0 0 0 0 0 -4.6104 -0.1375 -0.8974 C 0 0 0 0 0 0 -2.6248 -1.2934 -2.3304 Cl 0 0 0 0 0 0 -0.9444 -0.3454 0.0393 C 0 0 0 0 0 0 -0.4580 -1.4834 0.5712 C 0 0 0 0 0 0 0.9610 -1.7953 0.5276 C 0 0 0 0 0 0 1.5195 -2.9591 1.0788 C 0 0 0 0 0 0 2.8378 -3.2020 1.0233 N 0 0 0 0 0 0 3.5652 -2.2889 0.4192 C 0 0 0 0 0 0 3.1593 -1.1627 -0.1288 N 0 0 0 0 0 0 1.8356 -0.8866 -0.0904 C 0 0 0 0 0 0 1.2829 0.3138 -0.6562 N 0 0 0 0 0 0 -0.0489 0.6255 -0.6069 C 0 0 0 0 0 0 -0.4844 1.6778 -1.0837 O 0 0 0 0 0 0 2.2085 1.2618 -1.3103 C 0 0 0 0 0 0 2.7711 2.2937 -0.3142 C 0 0 0 0 0 0 3.7323 3.2855 -0.9792 C 0 0 0 0 0 0 4.2290 4.1744 -0.0016 O 0 0 0 0 0 0 4.8955 -2.5347 0.3588 N 0 0 0 0 0 0 -1.9085 1.1244 2.5384 Cl 0 0 0 0 0 0 -6.1927 0.7890 0.2481 H 0 0 0 0 0 0 -4.6944 1.4710 2.1162 H 0 0 0 0 0 0 -5.2576 -0.4286 -1.7121 H 0 0 0 0 0 0 -1.1184 -2.1941 1.0481 H 0 0 0 0 0 0 0.9055 -3.6988 1.5712 H 0 0 0 0 0 0 3.0284 0.7217 -1.7841 H 0 0 0 0 0 0 1.7197 1.7777 -2.1385 H 0 0 0 0 0 0 1.9507 2.8446 0.1489 H 0 0 0 0 0 0 3.2905 1.7754 0.4934 H 0 0 0 0 0 0 4.5660 2.7593 -1.4467 H 0 0 0 0 0 0 3.2200 3.8513 -1.7589 H 0 0 0 0 0 0 4.7946 4.8079 -0.4183 H 0 0 0 0 0 0 5.4892 -1.7525 0.1407 H 0 0 0 0 0 0 5.2472 -3.2510 0.9716 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 2 3 2 0 0 0 2 26 1 0 0 0 3 4 1 0 0 0 3 24 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 27 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 23 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 30 1 0 0 0 19 31 1 0 0 0 20 21 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 21 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC03815548 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -100.921 > 4.389e-05 > 1 $$$$ ZINC03815522 3D Structure written by MMmdl. 56 58 0 0 1 0 999 V2000 -5.3129 -3.3492 -1.1304 C 0 0 0 0 0 0 -4.2427 -3.1589 -0.0493 C 0 0 0 0 0 0 -3.0610 -2.5043 -0.5946 N 0 0 0 0 0 0 -1.9892 -2.1971 0.1425 C 0 0 0 0 0 0 -1.9062 -2.4422 1.3409 O 0 0 0 0 0 0 -1.0323 -1.5868 -0.5678 N 0 0 0 0 0 0 0.2184 -1.0495 -0.0458 C 0 0 2 0 0 0 0.2524 0.4963 -0.2739 C 0 0 2 0 0 0 1.6174 1.1043 0.1261 C 0 0 0 0 0 0 2.7683 0.3438 -0.5375 C 0 0 1 0 0 0 4.1402 0.8724 -0.0792 C 0 0 0 0 0 0 5.1978 -1.2833 -0.4962 C 0 0 2 0 0 0 3.8235 -1.9229 -0.7999 C 0 0 0 0 0 0 2.6473 -1.1447 -0.1849 C 0 0 2 0 0 0 1.3785 -1.6650 -0.6914 N 0 0 1 0 0 0 5.6255 -1.5148 0.8616 N 0 0 0 0 0 0 -0.9799 1.2802 0.3139 C 0 0 0 0 0 0 -0.7688 1.8541 1.7473 C 0 0 1 0 0 0 -1.9961 2.6249 2.2570 C 0 0 0 0 0 0 -2.3755 3.7581 1.2985 C 0 0 0 0 0 0 -2.6533 3.1957 -0.0989 C 0 0 0 0 0 0 -1.4572 2.4004 -0.6522 C 0 0 2 0 0 0 -1.9764 1.7067 -2.2163 Cl 0 0 0 0 0 0 -0.4170 0.5624 2.9252 Cl 0 0 0 0 0 0 5.2197 0.1489 -0.7496 N 0 0 1 0 0 0 -4.9473 -3.9711 -1.9482 H 0 0 0 0 0 0 -5.6338 -2.3935 -1.5461 H 0 0 0 0 0 0 -6.1945 -3.8388 -0.7151 H 0 0 0 0 0 0 -4.6405 -2.5606 0.7728 H 0 0 0 0 0 0 -3.9576 -4.1241 0.3737 H 0 0 0 0 0 0 -3.0681 -2.2736 -1.5737 H 0 0 0 0 0 0 -1.2007 -1.4147 -1.5442 H 0 0 0 0 0 0 0.2903 -1.2629 1.0227 H 0 0 0 0 0 0 0.2176 0.6016 -1.3575 H 0 0 0 0 0 0 1.6617 2.1571 -0.1519 H 0 0 0 0 0 0 1.7572 1.0498 1.2052 H 0 0 0 0 0 0 2.6875 0.4673 -1.6194 H 0 0 0 0 0 0 4.2316 1.9325 -0.3186 H 0 0 0 0 0 0 4.2449 0.7874 1.0032 H 0 0 0 0 0 0 5.9454 -1.7489 -1.1418 H 0 0 0 0 0 0 3.6967 -1.9594 -1.8832 H 0 0 0 0 0 0 3.8129 -2.9613 -0.4651 H 0 0 0 0 0 0 2.6820 -1.2704 0.8991 H 0 0 0 0 0 0 1.3530 -2.6584 -0.4985 H 0 0 0 0 0 0 6.5215 -1.0670 0.9931 H 0 0 0 0 0 0 4.9954 -1.0643 1.5061 H 0 0 0 0 0 0 -1.8276 0.6031 0.3965 H 0 0 0 0 0 0 0.0823 2.5347 1.7646 H 0 0 0 0 0 0 -1.7933 3.0319 3.2485 H 0 0 0 0 0 0 -2.8385 1.9408 2.3736 H 0 0 0 0 0 0 -1.5729 4.4955 1.2533 H 0 0 0 0 0 0 -3.2572 4.2810 1.6714 H 0 0 0 0 0 0 -2.9066 4.0080 -0.7815 H 0 0 0 0 0 0 -3.5315 2.5493 -0.0561 H 0 0 0 0 0 0 -0.6324 3.0821 -0.8643 H 0 0 0 0 0 0 5.1216 0.2910 -1.7486 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 2 29 1 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 34 1 0 0 0 9 10 1 0 0 0 9 35 1 0 0 0 9 36 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 37 1 0 0 0 11 25 1 0 0 0 11 38 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 25 1 0 0 0 12 40 1 0 0 0 13 14 1 0 0 0 13 41 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 16 45 1 0 0 0 16 46 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 48 1 0 0 0 19 20 1 0 0 0 19 49 1 0 0 0 19 50 1 0 0 0 20 21 1 0 0 0 20 51 1 0 0 0 20 52 1 0 0 0 21 22 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 22 55 1 0 0 0 25 56 1 0 0 0 M END > ZINC03815522 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_15_8_33 > 8_R_7_17_9_34 > 10_S_14_11_9_37 > 12_R_25_16_13_40 > 14_S_15_10_13_43 > 18_R_24_17_19_48 > 22_S_23_17_21_55 > 4.76493 > 9.31574e-05 > 1 $$$$ ZINC03815510 3D Structure written by MMmdl. 61 63 0 0 1 0 999 V2000 -2.1039 4.8304 0.2030 C 0 0 0 0 0 0 -1.2570 3.7945 0.7772 N 0 0 0 0 0 0 -0.4406 3.0349 0.0420 C 0 0 0 0 0 0 -0.3107 3.1704 -1.1711 O 0 0 0 0 0 0 0.2086 2.1162 0.7698 N 0 0 0 0 0 0 1.0506 1.0502 0.2403 C 0 0 2 0 0 0 0.4333 -0.3472 0.5708 C 0 0 2 0 0 0 1.2983 -1.4622 -0.0571 C 0 0 0 0 0 0 2.7553 -1.3217 0.4015 C 0 0 1 0 0 0 3.6728 -2.3668 -0.2607 C 0 0 0 0 0 0 5.6291 -0.9057 0.0050 C 0 0 2 0 0 0 4.7266 0.2268 0.5467 C 0 0 0 0 0 0 3.2645 0.0930 0.0875 C 0 0 2 0 0 0 2.4220 1.0940 0.7460 N 0 0 1 0 0 0 5.9049 -0.7287 -1.4033 N 0 0 0 0 0 0 -1.0814 -0.4852 0.2275 C 0 0 0 0 0 0 -1.7166 -1.7855 0.7673 C 0 0 0 0 0 0 -3.2393 -1.7964 0.5533 C 0 0 1 0 0 0 -3.5795 -1.6077 -0.9390 C 0 0 0 0 0 0 -2.9343 -0.3333 -1.5199 C 0 0 2 0 0 0 -1.4163 -0.3266 -1.2732 C 0 0 0 0 0 0 -3.4804 0.8313 -0.9095 O 0 0 0 0 0 0 -4.6780 1.2997 -1.5084 C 0 0 0 0 0 0 -3.7193 -3.0485 1.0264 O 0 0 0 0 0 0 -5.1009 -3.0589 1.3526 C 0 0 0 0 0 0 5.0425 -2.2199 0.2298 N 0 0 2 0 0 0 -2.6807 5.3290 0.9814 H 0 0 0 0 0 0 -1.5010 5.5788 -0.3138 H 0 0 0 0 0 0 -2.7995 4.3971 -0.5179 H 0 0 0 0 0 0 -1.3271 3.6326 1.7674 H 0 0 0 0 0 0 0.0389 2.0820 1.7596 H 0 0 0 0 0 0 1.1059 1.1564 -0.8462 H 0 0 0 0 0 0 0.5039 -0.4686 1.6536 H 0 0 0 0 0 0 0.9341 -2.4478 0.2276 H 0 0 0 0 0 0 1.2512 -1.4060 -1.1443 H 0 0 0 0 0 0 2.7886 -1.4765 1.4821 H 0 0 0 0 0 0 3.3214 -3.3707 -0.0195 H 0 0 0 0 0 0 3.6471 -2.2742 -1.3470 H 0 0 0 0 0 0 6.5849 -0.8661 0.5314 H 0 0 0 0 0 0 5.1328 1.1987 0.2631 H 0 0 0 0 0 0 4.7589 0.1957 1.6372 H 0 0 0 0 0 0 3.2323 0.2581 -0.9908 H 0 0 0 0 0 0 2.8123 2.0049 0.5444 H 0 0 0 0 0 0 6.5550 -1.4169 -1.7524 H 0 0 0 0 0 0 5.0609 -0.8034 -1.9505 H 0 0 0 0 0 0 -1.5973 0.3185 0.7525 H 0 0 0 0 0 0 -1.2873 -2.6567 0.2732 H 0 0 0 0 0 0 -1.5012 -1.8949 1.8307 H 0 0 0 0 0 0 -3.6744 -0.9835 1.1384 H 0 0 0 0 0 0 -3.2189 -2.4729 -1.4961 H 0 0 0 0 0 0 -4.6571 -1.5824 -1.0894 H 0 0 0 0 0 0 -3.0989 -0.2965 -2.5985 H 0 0 0 0 0 0 -1.0030 0.6003 -1.6695 H 0 0 0 0 0 0 -0.9584 -1.1328 -1.8460 H 0 0 0 0 0 0 -4.5145 1.5762 -2.5507 H 0 0 0 0 0 0 -5.4724 0.5548 -1.4632 H 0 0 0 0 0 0 -5.0231 2.1882 -0.9797 H 0 0 0 0 0 0 -5.3288 -2.3288 2.1303 H 0 0 0 0 0 0 -5.7262 -2.8519 0.4844 H 0 0 0 0 0 0 -5.3759 -4.0435 1.7305 H 0 0 0 0 0 0 5.6433 -2.9839 -0.0486 H 0 0 0 0 0 0 1 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 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 31 1 0 0 0 6 14 1 0 0 0 6 7 1 0 0 0 6 32 1 0 0 0 7 8 1 0 0 0 7 16 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 36 1 0 0 0 10 26 1 0 0 0 10 37 1 0 0 0 10 38 1 0 0 0 11 12 1 0 0 0 11 15 1 0 0 0 11 26 1 0 0 0 11 39 1 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 15 44 1 0 0 0 15 45 1 0 0 0 16 21 1 0 0 0 16 17 1 0 0 0 16 46 1 0 0 0 17 18 1 0 0 0 17 47 1 0 0 0 17 48 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 19 51 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 20 52 1 0 0 0 21 53 1 0 0 0 21 54 1 0 0 0 22 23 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 23 57 1 0 0 0 24 25 1 0 0 0 25 58 1 0 0 0 25 59 1 0 0 0 25 60 1 0 0 0 26 61 1 0 0 0 M END > ZINC03815510 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 6_R_5_14_7_32 > 7_R_6_16_8_33 > 9_S_13_10_8_36 > 11_R_26_15_12_39 > 13_S_14_9_12_42 > 18_S_24_19_17_49 > 20_S_22_19_21_52 > 5.95013 > 9.23905e-05 > 1 $$$$ ZINC03815567 3D Structure written by MMmdl. 46 48 0 0 1 0 999 V2000 6.2002 -3.0061 0.4958 C 0 0 0 0 0 0 4.1346 -3.9348 -0.4512 C 0 0 0 0 0 0 4.0552 -1.8789 0.9403 C 0 0 0 0 0 0 2.8687 -1.1619 0.2728 C 0 0 0 0 0 0 2.0882 -0.2729 1.2615 C 0 0 0 0 0 0 0.9251 0.3687 0.6145 N 0 0 0 0 0 0 1.0956 1.6826 0.0592 C 0 0 0 0 0 0 -0.0176 2.3083 -0.5206 C 0 0 0 0 0 0 -1.2872 1.5982 -0.5435 C 0 0 0 0 0 0 -1.4051 0.3488 -0.0517 C 0 0 0 0 0 0 -0.2479 -0.3318 0.5456 C 0 0 0 0 0 0 -0.3121 -1.4979 0.9482 O 0 0 0 0 0 0 -2.7081 -0.3330 -0.1056 C 0 0 0 0 0 0 -3.6557 -0.1316 0.9251 C 0 0 0 0 0 0 -4.8887 -0.8111 0.8853 C 0 0 0 0 0 0 -5.1760 -1.6984 -0.1697 C 0 0 0 0 0 0 -4.2256 -1.9128 -1.1866 C 0 0 0 0 0 0 -2.9894 -1.2383 -1.1561 C 0 0 0 0 0 0 -1.8406 -1.5314 -2.4165 Cl 0 0 0 0 0 0 -3.3283 0.9392 2.2428 Cl 0 0 0 0 0 0 0.1721 3.5866 -1.0701 C 0 0 0 0 0 0 1.3752 4.1811 -1.0514 N 0 0 0 0 0 0 2.3511 3.5046 -0.4919 C 0 0 0 0 0 0 2.2966 2.3053 0.0556 N 0 0 0 0 0 0 3.5637 4.1070 -0.4885 N 0 0 0 0 0 0 4.8415 -2.7029 -0.0165 N 0 3 0 0 0 0 6.1553 -3.6076 1.4057 H 0 0 0 0 0 0 6.7843 -3.5569 -0.2436 H 0 0 0 0 0 0 6.7488 -2.0905 0.7232 H 0 0 0 0 0 0 4.7423 -4.5045 -1.1562 H 0 0 0 0 0 0 3.9109 -4.5843 0.3972 H 0 0 0 0 0 0 3.1958 -3.7082 -0.9571 H 0 0 0 0 0 0 4.7039 -1.1172 1.3779 H 0 0 0 0 0 0 3.7090 -2.4986 1.7703 H 0 0 0 0 0 0 2.1788 -1.8895 -0.1556 H 0 0 0 0 0 0 3.2234 -0.5441 -0.5543 H 0 0 0 0 0 0 2.7474 0.4798 1.6954 H 0 0 0 0 0 0 1.7624 -0.8617 2.1216 H 0 0 0 0 0 0 -2.1414 2.1023 -0.9754 H 0 0 0 0 0 0 -5.6146 -0.6525 1.6703 H 0 0 0 0 0 0 -6.1232 -2.2184 -0.1958 H 0 0 0 0 0 0 -4.4439 -2.5989 -1.9925 H 0 0 0 0 0 0 -0.6381 4.1279 -1.5362 H 0 0 0 0 0 0 4.2249 3.7867 0.1968 H 0 0 0 0 0 0 3.5563 5.0924 -0.7015 H 0 0 0 0 0 0 4.9760 -2.1341 -0.8428 H 0 0 0 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 26 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 26 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 11 1 0 0 0 6 7 1 0 0 0 7 24 2 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 21 2 0 0 0 9 10 2 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 13 1 0 0 0 11 12 2 0 0 0 13 18 2 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 20 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 16 17 2 0 0 0 16 41 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 21 22 1 0 0 0 21 43 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 25 44 1 0 0 0 25 45 1 0 0 0 26 46 1 0 0 0 M CHG 1 26 1 M END > ZINC03815567 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -76.374 > 6.43804e-05 > 1 $$$$ ZINC03815481 3D Structure written by MMmdl. 64 66 0 0 1 0 999 V2000 -3.4644 5.0203 0.8110 C 0 0 0 0 0 0 -2.5640 4.3143 -0.2094 C 0 0 0 0 0 0 -1.5729 3.4806 0.4571 N 0 0 0 0 0 0 -0.6938 2.7227 -0.2069 C 0 0 0 0 0 0 -0.6287 2.6961 -1.4327 O 0 0 0 0 0 0 0.0814 1.9946 0.6109 N 0 0 0 0 0 0 1.0622 0.9969 0.1915 C 0 0 2 0 0 0 0.6084 -0.4503 0.5713 C 0 0 2 0 0 0 1.6139 -1.4682 -0.0153 C 0 0 0 0 0 0 3.0425 -1.1337 0.4376 C 0 0 1 0 0 0 4.0893 -2.0614 -0.2056 C 0 0 0 0 0 0 5.8442 -0.3679 0.0678 C 0 0 2 0 0 0 4.8005 0.6540 0.5761 C 0 0 0 0 0 0 3.3725 0.3311 0.1020 C 0 0 2 0 0 0 2.3987 1.2108 0.7504 N 0 0 2 0 0 0 6.1226 -0.1818 -1.3386 N 0 0 0 0 0 0 -0.8718 -0.7905 0.2230 C 0 0 0 0 0 0 -1.3590 -2.1137 0.8533 C 0 0 0 0 0 0 -2.8662 -2.3208 0.6268 C 0 0 1 0 0 0 -3.2032 -2.2796 -0.8780 C 0 0 0 0 0 0 -2.6972 -0.9852 -1.5456 C 0 0 2 0 0 0 -1.1936 -0.7908 -1.2884 C 0 0 0 0 0 0 -3.3827 0.1468 -1.0208 O 0 0 0 0 0 0 -4.5983 0.4535 -1.6838 C 0 0 0 0 0 0 -3.2021 -3.5836 1.1878 O 0 0 0 0 0 0 -4.5801 -3.7403 1.4913 C 0 0 0 0 0 0 5.4188 -1.7404 0.3103 N 0 0 2 0 0 0 -2.8869 5.6693 1.4702 H 0 0 0 0 0 0 -4.2038 5.6414 0.3044 H 0 0 0 0 0 0 -4.0061 4.3022 1.4275 H 0 0 0 0 0 0 -2.0548 5.0481 -0.8370 H 0 0 0 0 0 0 -3.1662 3.6931 -0.8758 H 0 0 0 0 0 0 -1.5795 3.4646 1.4618 H 0 0 0 0 0 0 -0.0518 2.1038 1.5992 H 0 0 0 0 0 0 1.1538 1.0588 -0.8962 H 0 0 0 0 0 0 0.6749 -0.5261 1.6581 H 0 0 0 0 0 0 1.3707 -2.4833 0.2946 H 0 0 0 0 0 0 1.5695 -1.4498 -1.1042 H 0 0 0 0 0 0 3.0939 -1.2727 1.5194 H 0 0 0 0 0 0 3.8616 -3.1002 0.0362 H 0 0 0 0 0 0 4.0710 -1.9765 -1.2929 H 0 0 0 0 0 0 6.7799 -0.2051 0.6066 H 0 0 0 0 0 0 4.8275 0.6526 1.6667 H 0 0 0 0 0 0 5.0809 1.6642 0.2730 H 0 0 0 0 0 0 3.3320 0.4820 -0.9781 H 0 0 0 0 0 0 2.4063 0.9974 1.7361 H 0 0 0 0 0 0 6.7952 -0.8435 -1.6950 H 0 0 0 0 0 0 5.2842 -0.2633 -1.8943 H 0 0 0 0 0 0 -1.4888 -0.0168 0.6795 H 0 0 0 0 0 0 -1.1535 -2.1184 1.9242 H 0 0 0 0 0 0 -0.8196 -2.9613 0.4311 H 0 0 0 0 0 0 -3.4039 -1.5260 1.1478 H 0 0 0 0 0 0 -4.2748 -2.3849 -1.0370 H 0 0 0 0 0 0 -2.7401 -3.1363 -1.3685 H 0 0 0 0 0 0 -2.8482 -1.0439 -2.6251 H 0 0 0 0 0 0 -0.6429 -1.5866 -1.7895 H 0 0 0 0 0 0 -0.8726 0.1383 -1.7569 H 0 0 0 0 0 0 -5.3087 -0.3713 -1.6280 H 0 0 0 0 0 0 -5.0572 1.3234 -1.2141 H 0 0 0 0 0 0 -4.4230 0.6962 -2.7327 H 0 0 0 0 0 0 -4.9167 -2.9853 2.2028 H 0 0 0 0 0 0 -5.2031 -3.6827 0.5990 H 0 0 0 0 0 0 -4.7417 -4.7186 1.9439 H 0 0 0 0 0 0 6.1150 -2.4244 0.0454 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 15 1 0 0 0 7 8 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 17 1 0 0 0 8 36 1 0 0 0 9 10 1 0 0 0 9 37 1 0 0 0 9 38 1 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 39 1 0 0 0 11 27 1 0 0 0 11 40 1 0 0 0 11 41 1 0 0 0 12 13 1 0 0 0 12 16 1 0 0 0 12 27 1 0 0 0 12 42 1 0 0 0 13 14 1 0 0 0 13 43 1 0 0 0 13 44 1 0 0 0 14 15 1 0 0 0 14 45 1 0 0 0 15 46 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 22 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 18 19 1 0 0 0 18 50 1 0 0 0 18 51 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 19 52 1 0 0 0 20 21 1 0 0 0 20 53 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 21 55 1 0 0 0 22 56 1 0 0 0 22 57 1 0 0 0 23 24 1 0 0 0 24 58 1 0 0 0 24 59 1 0 0 0 24 60 1 0 0 0 25 26 1 0 0 0 26 61 1 0 0 0 26 62 1 0 0 0 26 63 1 0 0 0 27 64 1 0 0 0 M END > ZINC03815481 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 7_R_6_15_8_35 > 8_R_7_17_9_36 > 10_S_14_11_9_39 > 12_R_27_16_13_42 > 14_S_15_10_13_45 > 19_S_25_20_18_52 > 21_S_23_20_22_55 > 11.9936 > 0.000111567 > 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 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -161.841 > 5.20043e-05 > 1 $$$$ ZINC03815345 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.4095 -2.8625 -0.7764 C 0 0 0 0 0 0 -4.3392 -1.7209 0.2585 C 0 0 0 0 0 0 -5.2425 -2.0791 1.4520 C 0 0 0 0 0 0 -4.8359 -0.3969 -0.3591 C 0 0 0 0 0 0 -2.9749 -1.5713 0.7806 N 0 0 0 0 0 0 -1.8555 -1.2503 0.1075 C 0 0 0 0 0 0 -1.8274 -1.0562 -1.1037 O 0 0 0 0 0 0 -0.7902 -1.1450 0.9146 N 0 0 0 0 0 0 0.5529 -0.8729 0.5463 C 0 0 0 0 0 0 0.9077 0.3221 -0.1379 C 0 0 0 0 0 0 2.2697 0.5213 -0.4179 C 0 0 0 0 0 0 3.2007 -0.4349 0.0096 C 0 0 0 0 0 0 4.5700 -0.2957 -0.2482 C 0 0 0 0 0 0 5.4541 -1.2079 0.1741 N 0 0 0 0 0 0 4.9482 -2.2227 0.8400 C 0 0 0 0 0 0 3.6862 -2.4591 1.1326 N 0 0 0 0 0 0 2.7887 -1.5534 0.7092 C 0 0 0 0 0 0 1.4855 -1.7450 0.9855 N 0 0 0 0 0 0 5.8466 -3.1428 1.2787 N 0 0 0 0 0 0 -0.0627 1.3584 -0.5527 C 0 0 0 0 0 0 -0.7472 2.1427 0.4102 C 0 0 0 0 0 0 -1.6918 3.1075 0.0109 C 0 0 0 0 0 0 -1.9653 3.3109 -1.3530 C 0 0 0 0 0 0 -1.2827 2.5508 -2.3187 C 0 0 0 0 0 0 -0.3365 1.5849 -1.9261 C 0 0 0 0 0 0 0.4807 0.6893 -3.1598 Cl 0 0 0 0 0 0 -0.4367 1.9505 2.1008 Cl 0 0 0 0 0 0 -4.0356 -3.8011 -0.3662 H 0 0 0 0 0 0 -5.4343 -3.0345 -1.1069 H 0 0 0 0 0 0 -3.8232 -2.6395 -1.6689 H 0 0 0 0 0 0 -5.2309 -1.2996 2.2151 H 0 0 0 0 0 0 -6.2795 -2.2061 1.1377 H 0 0 0 0 0 0 -4.9337 -3.0123 1.9252 H 0 0 0 0 0 0 -4.2596 -0.1186 -1.2426 H 0 0 0 0 0 0 -5.8774 -0.4735 -0.6730 H 0 0 0 0 0 0 -4.7666 0.4288 0.3497 H 0 0 0 0 0 0 -2.8873 -1.7091 1.7731 H 0 0 0 0 0 0 -0.8986 -1.4639 1.8599 H 0 0 0 0 0 0 2.5911 1.4036 -0.9525 H 0 0 0 0 0 0 4.9633 0.5507 -0.7920 H 0 0 0 0 0 0 5.4804 -4.0289 1.5851 H 0 0 0 0 0 0 6.7692 -3.1094 0.8782 H 0 0 0 0 0 0 -2.2077 3.6936 0.7575 H 0 0 0 0 0 0 -2.6935 4.0482 -1.6584 H 0 0 0 0 0 0 -1.4864 2.7011 -3.3689 H 0 0 0 0 0 0 1 2 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 > ZINC03815345 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -164.75 > 7.96158e-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 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -165.929 > 0.000136359 > 1 $$$$ ZINC03815523 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -0.5462 5.1523 0.9054 C 0 0 0 0 0 0 -1.4721 4.1649 0.1660 C 0 0 0 0 0 0 -2.1885 4.9148 -0.9710 C 0 0 0 0 0 0 -2.5343 3.5909 1.1272 C 0 0 0 0 0 0 -0.6967 3.0830 -0.4534 N 0 0 0 0 0 0 0.0694 2.1568 0.1495 C 0 0 0 0 0 0 0.2770 2.1287 1.3598 O 0 0 0 0 0 0 0.5586 1.2583 -0.7164 N 0 0 0 0 0 0 1.3335 0.1119 -0.4066 C 0 0 0 0 0 0 0.8203 -0.9048 0.4463 C 0 0 0 0 0 0 1.6447 -2.0152 0.6883 C 0 0 0 0 0 0 2.8946 -2.0857 0.0574 C 0 0 0 0 0 0 3.7603 -3.1682 0.2580 C 0 0 0 0 0 0 4.9472 -3.2344 -0.3571 N 0 0 0 0 0 0 5.2292 -2.2290 -1.1566 C 0 0 0 0 0 0 4.4995 -1.1642 -1.4162 N 0 0 0 0 0 0 3.3085 -1.0827 -0.8004 C 0 0 0 0 0 0 2.5220 -0.0158 -1.0340 N 0 0 0 0 0 0 6.4287 -2.3019 -1.7904 N 0 0 0 0 0 0 -0.5197 -0.8665 1.0687 C 0 0 0 0 0 0 -0.6254 -0.7305 2.4707 C 0 0 0 0 0 0 -1.8823 -0.6582 3.0983 C 0 0 0 0 0 0 -3.0555 -0.7260 2.3265 C 0 0 0 0 0 0 -2.9717 -0.8715 0.9296 C 0 0 0 0 0 0 -1.7083 -0.9495 0.2988 C 0 0 0 0 0 0 -1.6178 -1.1518 -1.4198 Cl 0 0 0 0 0 0 -4.4328 -0.9484 0.0099 Cl 0 0 0 0 0 0 0.2294 5.5459 0.2476 H 0 0 0 0 0 0 -1.1063 6.0023 1.2966 H 0 0 0 0 0 0 -0.0476 4.6846 1.7553 H 0 0 0 0 0 0 -2.8611 4.2590 -1.5258 H 0 0 0 0 0 0 -2.7901 5.7381 -0.5830 H 0 0 0 0 0 0 -1.4795 5.3419 -1.6817 H 0 0 0 0 0 0 -2.0804 3.0863 1.9813 H 0 0 0 0 0 0 -3.1718 4.3796 1.5283 H 0 0 0 0 0 0 -3.1814 2.8689 0.6276 H 0 0 0 0 0 0 -0.7971 3.0126 -1.4520 H 0 0 0 0 0 0 0.4781 1.4572 -1.6971 H 0 0 0 0 0 0 1.3089 -2.8092 1.3398 H 0 0 0 0 0 0 3.5039 -3.9881 0.9129 H 0 0 0 0 0 0 6.7678 -1.4631 -2.2319 H 0 0 0 0 0 0 7.0914 -2.9780 -1.4494 H 0 0 0 0 0 0 0.2695 -0.6442 3.0708 H 0 0 0 0 0 0 -1.9444 -0.5349 4.1700 H 0 0 0 0 0 0 -4.0224 -0.6623 2.8036 H 0 0 0 0 0 0 1 2 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 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 M END > ZINC03815523 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -152.852 > 0.000144806 > 1 $$$$ ZINC03815544 3D Structure written by MMmdl. 51 53 0 0 1 0 999 V2000 -3.7204 -2.2257 -1.9352 C 0 0 0 0 0 0 -2.7194 -2.3788 -0.8027 C 0 0 0 0 0 0 -3.0522 -3.1979 0.2945 C 0 0 0 0 0 0 -2.1486 -3.3575 1.3577 C 0 0 0 0 0 0 -0.9125 -2.6901 1.3312 C 0 0 0 0 0 0 -0.5608 -1.8589 0.2469 C 0 0 0 0 0 0 -1.4680 -1.7137 -0.8377 C 0 0 0 0 0 0 -1.1180 -0.8462 -2.0433 C 0 0 0 0 0 0 0.7354 -1.1582 0.2958 C 0 0 0 0 0 0 1.9139 -1.8455 -0.0319 C 0 0 0 0 0 0 3.1354 -1.1582 0.0290 C 0 0 0 0 0 0 4.3456 -1.7838 -0.2945 C 0 0 0 0 0 0 5.5104 -1.1283 -0.2256 N 0 0 0 0 0 0 5.4333 0.1241 0.1687 C 0 0 0 0 0 0 4.3594 0.8130 0.4912 N 0 0 0 0 0 0 3.1812 0.1710 0.4172 C 0 0 0 0 0 0 2.0516 0.8261 0.7407 N 0 0 0 0 0 0 0.8539 0.2074 0.6492 C 0 0 0 0 0 0 -0.3417 0.8746 1.0069 N 0 0 0 0 0 0 -0.9505 1.8142 0.2731 C 0 0 0 0 0 0 -0.4877 2.2932 -0.7591 O 0 0 0 0 0 0 -2.1592 2.1395 0.7667 N 0 0 0 0 0 0 -3.1618 3.0487 0.1982 C 0 0 0 0 0 0 -3.6278 2.5486 -1.1850 C 0 0 0 0 0 0 -4.3667 3.0468 1.1556 C 0 0 0 0 0 0 -2.6089 4.4852 0.0992 C 0 0 0 0 0 0 6.6164 0.7867 0.2523 N 0 0 0 0 0 0 -3.3224 -2.6517 -2.8564 H 0 0 0 0 0 0 -4.6583 -2.7340 -1.7108 H 0 0 0 0 0 0 -3.9476 -1.1735 -2.1082 H 0 0 0 0 0 0 -4.0021 -3.7125 0.3253 H 0 0 0 0 0 0 -2.4051 -3.9901 2.1950 H 0 0 0 0 0 0 -0.2293 -2.8155 2.1592 H 0 0 0 0 0 0 -1.2315 -1.4128 -2.9670 H 0 0 0 0 0 0 -1.7789 0.0195 -2.0906 H 0 0 0 0 0 0 -0.0960 -0.4709 -2.0278 H 0 0 0 0 0 0 1.8706 -2.8841 -0.3270 H 0 0 0 0 0 0 4.3854 -2.8166 -0.6084 H 0 0 0 0 0 0 -0.8807 0.4279 1.7256 H 0 0 0 0 0 0 -2.4325 1.6979 1.6276 H 0 0 0 0 0 0 -3.9919 1.5217 -1.1394 H 0 0 0 0 0 0 -4.4357 3.1670 -1.5775 H 0 0 0 0 0 0 -2.8218 2.5782 -1.9194 H 0 0 0 0 0 0 -4.0899 3.3944 2.1519 H 0 0 0 0 0 0 -5.1587 3.7044 0.7943 H 0 0 0 0 0 0 -4.7980 2.0500 1.2589 H 0 0 0 0 0 0 -1.7792 4.5540 -0.6057 H 0 0 0 0 0 0 -3.3743 5.1815 -0.2449 H 0 0 0 0 0 0 -2.2479 4.8446 1.0634 H 0 0 0 0 0 0 6.5687 1.7899 0.3238 H 0 0 0 0 0 0 7.4071 0.3702 -0.2097 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 31 1 0 0 0 4 5 1 0 0 0 4 32 1 0 0 0 5 6 2 0 0 0 5 33 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 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 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 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 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 M END > ZINC03815544 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -159.346 > 4.81296e-05 > 1 $$$$ ZINC03815518 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 1.3413 5.8409 1.0359 C 0 0 0 0 0 0 0.1365 5.1395 0.3979 C 0 0 0 0 0 0 0.2027 3.6983 0.6031 N 0 0 0 0 0 0 -0.7203 2.8489 0.1309 C 0 0 0 0 0 0 -1.6853 3.2311 -0.5224 O 0 0 0 0 0 0 -0.4254 1.5725 0.4141 N 0 0 0 0 0 0 -1.1810 0.4011 0.1340 C 0 0 0 0 0 0 -0.4207 -0.7733 -0.1008 C 0 0 0 0 0 0 -1.1274 -1.9648 -0.3332 C 0 0 0 0 0 0 -2.5287 -1.9398 -0.3110 C 0 0 0 0 0 0 -3.2875 -3.0945 -0.5403 C 0 0 0 0 0 0 -4.6250 -3.0691 -0.5086 N 0 0 0 0 0 0 -5.1632 -1.8950 -0.2593 C 0 0 0 0 0 0 -4.5538 -0.7531 -0.0226 N 0 0 0 0 0 0 -3.2106 -0.7616 -0.0573 C 0 0 0 0 0 0 -2.5319 0.3748 0.1780 N 0 0 0 0 0 0 -6.5213 -1.8655 -0.2326 N 0 0 0 0 0 0 1.0552 -0.7966 -0.1179 C 0 0 0 0 0 0 1.7835 -0.0676 -1.0816 C 0 0 0 0 0 0 3.1910 -0.0795 -1.1028 C 0 0 0 0 0 0 3.8860 -0.8490 -0.1374 C 0 0 0 0 0 0 3.1758 -1.5962 0.8346 C 0 0 0 0 0 0 1.7684 -1.5592 0.8298 C 0 0 0 0 0 0 3.7691 -2.3704 1.8081 O 0 0 0 0 0 0 5.1865 -2.4581 1.8306 C 0 0 0 0 0 0 3.7996 0.6780 -2.0798 O 0 0 0 0 0 0 5.2167 0.6544 -2.1688 C 0 0 0 0 0 0 1.2845 6.9185 0.8777 H 0 0 0 0 0 0 1.3787 5.6696 2.1122 H 0 0 0 0 0 0 2.2800 5.4951 0.6019 H 0 0 0 0 0 0 0.1010 5.3518 -0.6726 H 0 0 0 0 0 0 -0.7927 5.5226 0.8245 H 0 0 0 0 0 0 0.9779 3.3465 1.1382 H 0 0 0 0 0 0 0.4847 1.3916 0.7971 H 0 0 0 0 0 0 -0.5933 -2.8836 -0.5288 H 0 0 0 0 0 0 -2.8235 -4.0481 -0.7451 H 0 0 0 0 0 0 -6.9620 -1.0371 0.1326 H 0 0 0 0 0 0 -7.0122 -2.7432 -0.2075 H 0 0 0 0 0 0 1.2569 0.5151 -1.8252 H 0 0 0 0 0 0 4.9630 -0.8660 -0.1427 H 0 0 0 0 0 0 1.2319 -2.1273 1.5766 H 0 0 0 0 0 0 5.6436 -1.4833 2.0056 H 0 0 0 0 0 0 5.4930 -3.1155 2.6442 H 0 0 0 0 0 0 5.5751 -2.8798 0.9027 H 0 0 0 0 0 0 5.5346 1.2810 -3.0022 H 0 0 0 0 0 0 5.6797 1.0506 -1.2641 H 0 0 0 0 0 0 5.5883 -0.3542 -2.3550 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 34 1 0 0 0 7 16 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 18 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 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 17 37 1 0 0 0 17 38 1 0 0 0 18 23 2 0 0 0 18 19 1 0 0 0 19 20 2 0 0 0 19 39 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 21 22 2 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 27 1 0 0 0 27 45 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 M END > ZINC03815518 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -148.639 > 6.76778e-05 > 1 $$$$ ZINC03815515 3D Structure written by MMmdl. 62 64 0 0 1 0 999 V2000 -5.0110 1.2192 -0.6469 C 0 0 0 0 0 0 -4.3993 2.2184 0.3568 C 0 0 0 0 0 0 -5.2262 2.1850 1.6544 C 0 0 0 0 0 0 -4.4313 3.6501 -0.2160 C 0 0 0 0 0 0 -3.0290 1.8269 0.7089 N 0 0 0 0 0 0 -1.9621 1.7063 -0.0973 C 0 0 0 0 0 0 -1.9768 1.9404 -1.3011 O 0 0 0 0 0 0 -0.8765 1.2759 0.5592 N 0 0 0 0 0 0 0.4064 0.9221 -0.0357 C 0 0 2 0 0 0 0.6758 -0.6009 0.1939 C 0 0 2 0 0 0 2.0961 -1.0140 -0.2618 C 0 0 0 0 0 0 3.1512 -0.0817 0.3374 C 0 0 1 0 0 0 4.5736 -0.4234 -0.1548 C 0 0 0 0 0 0 5.2765 1.8489 -0.0128 C 0 0 1 0 0 0 3.8921 2.3082 0.4908 C 0 0 0 0 0 0 2.7975 1.3658 -0.0371 C 0 0 2 0 0 0 1.4986 1.7098 0.5374 N 0 0 1 0 0 0 6.3161 2.6523 0.5726 N 0 0 0 0 0 0 -0.4578 -1.5566 -0.3356 C 0 0 0 0 0 0 -0.2221 -2.1237 -1.7674 C 0 0 1 0 0 0 -1.3499 -3.0645 -2.2182 C 0 0 0 0 0 0 -1.5370 -4.2188 -1.2286 C 0 0 0 0 0 0 -1.8415 -3.6705 0.1689 C 0 0 0 0 0 0 -0.7470 -2.7090 0.6659 C 0 0 2 0 0 0 -1.3061 -2.0550 2.2334 Cl 0 0 0 0 0 0 -0.0963 -0.8169 -2.9746 Cl 0 0 0 0 0 0 5.5462 0.4966 0.4296 N 0 0 1 0 0 0 -4.9724 0.1966 -0.2702 H 0 0 0 0 0 0 -6.0557 1.4543 -0.8526 H 0 0 0 0 0 0 -4.4884 1.2348 -1.6044 H 0 0 0 0 0 0 -4.8340 2.8783 2.3997 H 0 0 0 0 0 0 -6.2640 2.4654 1.4684 H 0 0 0 0 0 0 -5.2365 1.1892 2.0999 H 0 0 0 0 0 0 -3.8964 3.7199 -1.1641 H 0 0 0 0 0 0 -5.4540 3.9780 -0.4049 H 0 0 0 0 0 0 -3.9778 4.3673 0.4689 H 0 0 0 0 0 0 -2.8872 1.6035 1.6791 H 0 0 0 0 0 0 -0.9557 1.0931 1.5449 H 0 0 0 0 0 0 0.3838 1.1301 -1.1075 H 0 0 0 0 0 0 0.7048 -0.7004 1.2783 H 0 0 0 0 0 0 2.1812 -0.9622 -1.3466 H 0 0 0 0 0 0 2.3048 -2.0434 0.0291 H 0 0 0 0 0 0 3.1289 -0.1867 1.4241 H 0 0 0 0 0 0 4.8352 -1.4412 0.1369 H 0 0 0 0 0 0 4.6313 -0.3810 -1.2438 H 0 0 0 0 0 0 5.3362 1.9088 -1.1020 H 0 0 0 0 0 0 3.6945 3.3291 0.1619 H 0 0 0 0 0 0 3.8751 2.3247 1.5824 H 0 0 0 0 0 0 2.7504 1.4653 -1.1235 H 0 0 0 0 0 0 1.3156 2.6873 0.3508 H 0 0 0 0 0 0 7.2086 2.2951 0.2594 H 0 0 0 0 0 0 6.2574 3.5998 0.2255 H 0 0 0 0 0 0 -1.3920 -1.0029 -0.3990 H 0 0 0 0 0 0 0.7135 -2.6813 -1.8085 H 0 0 0 0 0 0 -2.2814 -2.5038 -2.3132 H 0 0 0 0 0 0 -1.1287 -3.4603 -3.2104 H 0 0 0 0 0 0 -2.3508 -4.8649 -1.5603 H 0 0 0 0 0 0 -0.6396 -4.8385 -1.2010 H 0 0 0 0 0 0 -2.8004 -3.1500 0.1474 H 0 0 0 0 0 0 -1.9587 -4.4951 0.8733 H 0 0 0 0 0 0 0.1693 -3.2677 0.8618 H 0 0 0 0 0 0 5.4511 0.4739 1.4370 H 0 0 0 0 0 0 1 2 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 17 1 0 0 0 9 10 1 0 0 0 9 39 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 40 1 0 0 0 11 12 1 0 0 0 11 41 1 0 0 0 11 42 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 43 1 0 0 0 13 27 1 0 0 0 13 44 1 0 0 0 13 45 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 27 1 0 0 0 14 46 1 0 0 0 15 16 1 0 0 0 15 47 1 0 0 0 15 48 1 0 0 0 16 17 1 0 0 0 16 49 1 0 0 0 17 50 1 0 0 0 18 51 1 0 0 0 18 52 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 53 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 54 1 0 0 0 21 22 1 0 0 0 21 55 1 0 0 0 21 56 1 0 0 0 22 23 1 0 0 0 22 57 1 0 0 0 22 58 1 0 0 0 23 24 1 0 0 0 23 59 1 0 0 0 23 60 1 0 0 0 24 25 1 0 0 0 24 61 1 0 0 0 27 62 1 0 0 0 M END > ZINC03815515 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_17_10_39 > 10_R_9_19_11_40 > 12_S_16_13_11_43 > 14_S_27_18_15_46 > 16_S_17_12_15_49 > 20_R_26_19_21_54 > 24_S_25_19_23_61 > 6.47525 > 9.28188e-05 > 1 $$$$ ZINC03815547 3D Structure written by MMmdl. 49 51 0 0 1 0 999 V2000 2.1915 -4.6196 -0.0334 C 0 0 0 0 0 0 0.8513 -4.2065 0.6086 C 0 0 0 0 0 0 0.6159 -5.0693 1.8611 C 0 0 0 0 0 0 -0.3161 -4.4323 -0.3751 C 0 0 0 0 0 0 0.8913 -2.8071 1.0509 N 0 0 0 0 0 0 1.0503 -1.7015 0.3011 C 0 0 0 0 0 0 1.2581 -1.7247 -0.9097 O 0 0 0 0 0 0 0.9534 -0.5764 1.0246 N 0 0 0 0 0 0 0.9835 0.7460 0.5158 C 0 0 0 0 0 0 -0.0346 1.1921 -0.3700 C 0 0 0 0 0 0 0.0574 2.5106 -0.8421 C 0 0 0 0 0 0 1.1037 3.3246 -0.3843 C 0 0 0 0 0 0 1.2470 4.6491 -0.8153 C 0 0 0 0 0 0 2.2373 5.4263 -0.3602 N 0 0 0 0 0 0 3.0542 4.8590 0.5002 C 0 0 0 0 0 0 3.0120 3.6332 0.9793 N 0 0 0 0 0 0 2.0272 2.8402 0.5248 C 0 0 0 0 0 0 1.9417 1.5765 0.9808 N 0 0 0 0 0 0 4.0622 5.6464 0.9586 N 0 0 0 0 0 0 -1.1742 0.3593 -0.7981 C 0 0 0 0 0 0 -1.2908 -0.0625 -2.1384 C 0 0 0 0 0 0 -2.3652 -0.8767 -2.5402 C 0 0 0 0 0 0 -3.3393 -1.2764 -1.6064 C 0 0 0 0 0 0 -3.2445 -0.8591 -0.2565 C 0 0 0 0 0 0 -2.1639 -0.0400 0.1267 C 0 0 0 0 0 0 -4.1443 -1.2040 0.7284 O 0 0 0 0 0 0 -5.2300 -2.0484 0.3753 C 0 0 0 0 0 0 3.0318 -4.4387 0.6376 H 0 0 0 0 0 0 2.1978 -5.6798 -0.2886 H 0 0 0 0 0 0 2.3865 -4.0716 -0.9562 H 0 0 0 0 0 0 -0.3251 -4.8179 2.3526 H 0 0 0 0 0 0 0.5730 -6.1294 1.6072 H 0 0 0 0 0 0 1.4165 -4.9457 2.5918 H 0 0 0 0 0 0 -0.1766 -3.8794 -1.3052 H 0 0 0 0 0 0 -0.4102 -5.4849 -0.6437 H 0 0 0 0 0 0 -1.2686 -4.1146 0.0509 H 0 0 0 0 0 0 0.7278 -2.6716 2.0335 H 0 0 0 0 0 0 0.9805 -0.6516 2.0243 H 0 0 0 0 0 0 -0.6817 2.8904 -1.5327 H 0 0 0 0 0 0 0.5625 5.0943 -1.5225 H 0 0 0 0 0 0 4.5888 5.3186 1.7514 H 0 0 0 0 0 0 4.0104 6.6335 0.7701 H 0 0 0 0 0 0 -0.5335 0.2130 -2.8587 H 0 0 0 0 0 0 -2.4334 -1.2060 -3.5666 H 0 0 0 0 0 0 -4.1446 -1.9064 -1.9509 H 0 0 0 0 0 0 -2.0930 0.2775 1.1563 H 0 0 0 0 0 0 -5.8689 -1.5828 -0.3763 H 0 0 0 0 0 0 -4.8804 -3.0136 0.0061 H 0 0 0 0 0 0 -5.8421 -2.2354 1.2574 H 0 0 0 0 0 0 1 2 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 43 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 46 1 0 0 0 26 27 1 0 0 0 27 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 M END > ZINC03815547 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -150.499 > 0.000125361 > 1 $$$$ ZINC03815511 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 -4.1649 -2.9764 -0.7433 C 0 0 0 0 0 0 -4.1964 -1.8332 0.2917 C 0 0 0 0 0 0 -5.0687 -2.2683 1.4827 C 0 0 0 0 0 0 -4.8039 -0.5571 -0.3275 C 0 0 0 0 0 0 -2.8516 -1.5663 0.8175 N 0 0 0 0 0 0 -1.7605 -1.1532 0.1480 C 0 0 0 0 0 0 -1.7453 -0.9531 -1.0634 O 0 0 0 0 0 0 -0.7093 -0.9601 0.9578 N 0 0 0 0 0 0 0.6139 -0.6138 0.5808 C 0 0 0 0 0 0 0.8973 0.5777 -0.1417 C 0 0 0 0 0 0 2.2404 0.8207 -0.4740 C 0 0 0 0 0 0 3.2245 -0.0786 -0.0410 C 0 0 0 0 0 0 4.5787 0.1113 -0.3421 C 0 0 0 0 0 0 5.5140 -0.7448 0.0878 N 0 0 0 0 0 0 5.0719 -1.7558 0.8032 C 0 0 0 0 0 0 3.8300 -2.0370 1.1386 N 0 0 0 0 0 0 2.8817 -1.1879 0.7084 C 0 0 0 0 0 0 1.5956 -1.4291 1.0231 N 0 0 0 0 0 0 6.0222 -2.6183 1.2494 N 0 0 0 0 0 0 -0.1251 1.5625 -0.5531 C 0 0 0 0 0 0 -0.9759 2.1721 0.3988 C 0 0 0 0 0 0 -1.9647 3.0904 -0.0020 C 0 0 0 0 0 0 -2.1140 3.4194 -1.3619 C 0 0 0 0 0 0 -1.2634 2.8321 -2.3166 C 0 0 0 0 0 0 -0.2747 1.9141 -1.9147 C 0 0 0 0 0 0 0.5475 1.3789 -2.8499 F 0 0 0 0 0 0 -0.8461 1.8764 1.7153 F 0 0 0 0 0 0 -3.7126 -3.8793 -0.3318 H 0 0 0 0 0 0 -5.1701 -3.2362 -1.0768 H 0 0 0 0 0 0 -3.5974 -2.7035 -1.6340 H 0 0 0 0 0 0 -5.1267 -1.4908 2.2457 H 0 0 0 0 0 0 -6.0900 -2.4844 1.1655 H 0 0 0 0 0 0 -4.6817 -3.1714 1.9568 H 0 0 0 0 0 0 -4.2510 -0.2298 -1.2091 H 0 0 0 0 0 0 -5.8339 -0.7234 -0.6445 H 0 0 0 0 0 0 -4.8084 0.2713 0.3816 H 0 0 0 0 0 0 -2.7550 -1.6946 1.8105 H 0 0 0 0 0 0 -0.7982 -1.2670 1.9089 H 0 0 0 0 0 0 2.5101 1.6971 -1.0459 H 0 0 0 0 0 0 4.9190 0.9540 -0.9260 H 0 0 0 0 0 0 5.7044 -3.5080 1.5969 H 0 0 0 0 0 0 6.9315 -2.5589 0.8224 H 0 0 0 0 0 0 -2.6086 3.5393 0.7398 H 0 0 0 0 0 0 -2.8751 4.1205 -1.6717 H 0 0 0 0 0 0 -1.3655 3.0793 -3.3630 H 0 0 0 0 0 0 1 2 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 > ZINC03815511 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -167.339 > 0.000104017 > 1 $$$$ ZINC03815539 3D Structure written by MMmdl. 54 56 0 0 1 0 999 V2000 5.5014 2.1940 -0.1698 C 0 0 0 0 0 0 4.0047 1.9688 -0.1098 C 0 0 0 0 0 0 3.3217 2.0731 1.1158 C 0 0 0 0 0 0 1.9292 1.8630 1.1765 C 0 0 0 0 0 0 1.2033 1.5457 0.0015 C 0 0 0 0 0 0 1.8976 1.4404 -1.2294 C 0 0 0 0 0 0 3.2903 1.6505 -1.2792 C 0 0 0 0 0 0 1.1573 1.0926 -2.5103 C 0 0 0 0 0 0 -0.2504 1.2990 0.0656 C 0 0 0 0 0 0 -1.1449 2.3767 -0.0162 C 0 0 0 0 0 0 -2.5207 2.1181 0.0606 C 0 0 0 0 0 0 -3.4662 3.1481 -0.0172 C 0 0 0 0 0 0 -4.7784 2.8992 0.0650 N 0 0 0 0 0 0 -5.1056 1.6359 0.2300 C 0 0 0 0 0 0 -4.3093 0.5916 0.3106 N 0 0 0 0 0 0 -2.9889 0.8240 0.2216 C 0 0 0 0 0 0 -2.1263 -0.2046 0.2998 N 0 0 0 0 0 0 -0.7937 -0.0008 0.2004 C 0 0 0 0 0 0 0.1736 -1.0389 0.2888 N 0 0 0 0 0 0 0.0683 -2.3334 -0.0425 C 0 0 0 0 0 0 -0.9169 -2.8546 -0.5546 O 0 0 0 0 0 0 1.2078 -3.0040 0.2110 N 0 0 0 0 0 0 1.5115 -4.4187 -0.0405 C 0 0 0 0 0 0 1.4330 -4.7367 -1.5478 C 0 0 0 0 0 0 2.9528 -4.6627 0.4413 C 0 0 0 0 0 0 0.5608 -5.3347 0.7572 C 0 0 0 0 0 0 -6.4367 1.3821 0.3272 N 0 0 0 0 0 0 1.2236 1.9769 2.5175 C 0 0 0 0 0 0 6.0304 1.2520 -0.0238 H 0 0 0 0 0 0 5.7945 2.6067 -1.1357 H 0 0 0 0 0 0 5.8224 2.8924 0.6036 H 0 0 0 0 0 0 3.8715 2.3165 2.0138 H 0 0 0 0 0 0 3.8156 1.5677 -2.2201 H 0 0 0 0 0 0 0.3426 1.7956 -2.6852 H 0 0 0 0 0 0 1.8177 1.1267 -3.3770 H 0 0 0 0 0 0 0.7368 0.0883 -2.4494 H 0 0 0 0 0 0 -0.7699 3.3833 -0.1329 H 0 0 0 0 0 0 -3.1732 4.1799 -0.1447 H 0 0 0 0 0 0 1.0885 -0.7071 0.5400 H 0 0 0 0 0 0 1.9571 -2.4835 0.6334 H 0 0 0 0 0 0 2.0787 -4.0807 -2.1321 H 0 0 0 0 0 0 1.7373 -5.7638 -1.7517 H 0 0 0 0 0 0 0.4185 -4.6258 -1.9335 H 0 0 0 0 0 0 3.0622 -4.4544 1.5065 H 0 0 0 0 0 0 3.2505 -5.7005 0.2844 H 0 0 0 0 0 0 3.6684 -4.0380 -0.0951 H 0 0 0 0 0 0 -0.4732 -5.2361 0.4233 H 0 0 0 0 0 0 0.8314 -6.3845 0.6403 H 0 0 0 0 0 0 0.5822 -5.1069 1.8233 H 0 0 0 0 0 0 -6.7230 0.4215 0.2297 H 0 0 0 0 0 0 -7.0663 2.1103 0.0353 H 0 0 0 0 0 0 0.6956 1.0530 2.7551 H 0 0 0 0 0 0 1.9278 2.1762 3.3256 H 0 0 0 0 0 0 0.4991 2.7912 2.4973 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 28 1 0 0 0 5 6 2 0 0 0 5 9 1 0 0 0 6 7 1 0 0 0 6 8 1 0 0 0 7 33 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 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 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 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 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 M END > ZINC03815539 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -163.975 > 8.62478e-05 > 1 $$$$ ZINC03815512 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 0.9300 4.7563 -0.0071 C 0 0 0 0 0 0 -0.5861 4.7267 -0.2927 C 0 0 0 0 0 0 -0.8964 5.7281 -1.4195 C 0 0 0 0 0 0 -1.3827 5.1326 0.9643 C 0 0 0 0 0 0 -1.0005 3.4006 -0.7689 N 0 0 0 0 0 0 -0.9119 2.2206 -0.1299 C 0 0 0 0 0 0 -0.4630 2.1015 1.0057 O 0 0 0 0 0 0 -1.3367 1.1991 -0.8878 N 0 0 0 0 0 0 -1.4818 -0.1663 -0.5243 C 0 0 0 0 0 0 -0.3976 -0.9293 -0.0066 C 0 0 0 0 0 0 -0.6415 -2.2855 0.2687 C 0 0 0 0 0 0 -1.9089 -2.8195 0.0008 C 0 0 0 0 0 0 -2.2136 -4.1609 0.2640 C 0 0 0 0 0 0 -3.4238 -4.6655 -0.0059 N 0 0 0 0 0 0 -4.2866 -3.8227 -0.5299 C 0 0 0 0 0 0 -4.1137 -2.5478 -0.8111 N 0 0 0 0 0 0 -2.9048 -2.0289 -0.5400 C 0 0 0 0 0 0 -2.6735 -0.7313 -0.8125 N 0 0 0 0 0 0 -5.5111 -4.3378 -0.8145 N 0 0 0 0 0 0 0.9565 -0.3870 0.2432 C 0 0 0 0 0 0 1.7840 0.0162 -0.8349 C 0 0 0 0 0 0 3.0546 0.5712 -0.5964 C 0 0 0 0 0 0 3.5227 0.7261 0.7194 C 0 0 0 0 0 0 2.7242 0.3165 1.8017 C 0 0 0 0 0 0 1.4468 -0.2429 1.5686 C 0 0 0 0 0 0 0.4814 -0.7517 2.9156 Cl 0 0 0 0 0 0 3.3424 0.4995 3.4049 Cl 0 0 0 0 0 0 1.2667 -0.1695 -2.4743 Cl 0 0 0 0 0 0 1.5097 4.4437 -0.8762 H 0 0 0 0 0 0 1.2610 5.7593 0.2642 H 0 0 0 0 0 0 1.2014 4.1003 0.8212 H 0 0 0 0 0 0 -1.9605 5.7479 -1.6594 H 0 0 0 0 0 0 -0.6126 6.7424 -1.1349 H 0 0 0 0 0 0 -0.3536 5.4872 -2.3346 H 0 0 0 0 0 0 -1.1638 4.4829 1.8128 H 0 0 0 0 0 0 -1.1404 6.1495 1.2750 H 0 0 0 0 0 0 -2.4584 5.0911 0.7901 H 0 0 0 0 0 0 -1.3842 3.3902 -1.6989 H 0 0 0 0 0 0 -1.7963 1.4375 -1.7477 H 0 0 0 0 0 0 0.1411 -2.9069 0.6799 H 0 0 0 0 0 0 -1.4864 -4.8368 0.6895 H 0 0 0 0 0 0 -6.2519 -3.6818 -0.9994 H 0 0 0 0 0 0 -5.7402 -5.2286 -0.4060 H 0 0 0 0 0 0 3.6717 0.8786 -1.4280 H 0 0 0 0 0 0 4.4974 1.1537 0.9027 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 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 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 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 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 42 1 0 0 0 19 43 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 28 1 0 0 0 22 23 1 0 0 0 22 44 1 0 0 0 23 24 2 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 M END > ZINC03815512 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -161.976 > 0.000135991 > 1 $$$$ ZINC03815562 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -5.8164 -2.2857 1.1745 C 0 0 0 0 0 0 -4.9117 -2.0188 -0.0296 C 0 0 0 0 0 0 -3.8840 -1.1256 0.3734 O 0 0 0 0 0 0 -2.9304 -0.7671 -0.5547 C 0 0 0 0 0 0 -2.9264 -1.1968 -1.9040 C 0 0 0 0 0 0 -1.9011 -0.7831 -2.7748 C 0 0 0 0 0 0 -0.8725 0.0562 -2.3097 C 0 0 0 0 0 0 -0.8542 0.4913 -0.9686 C 0 0 0 0 0 0 -1.8966 0.0800 -0.1090 C 0 0 0 0 0 0 0.2406 1.3465 -0.4722 C 0 0 0 0 0 0 0.3638 2.6510 -0.9753 C 0 0 0 0 0 0 1.3631 3.4877 -0.4575 C 0 0 0 0 0 0 1.5336 4.7998 -0.9159 C 0 0 0 0 0 0 2.4777 5.5991 -0.4044 N 0 0 0 0 0 0 3.2235 5.0654 0.5381 C 0 0 0 0 0 0 3.1490 3.8544 1.0498 N 0 0 0 0 0 0 2.2105 3.0393 0.5397 C 0 0 0 0 0 0 2.0951 1.7894 1.0260 N 0 0 0 0 0 0 1.1847 0.9365 0.5087 C 0 0 0 0 0 0 1.1204 -0.3688 1.0575 N 0 0 0 0 0 0 1.2590 -1.5183 0.3805 C 0 0 0 0 0 0 1.5689 -1.5838 -0.8067 O 0 0 0 0 0 0 1.0149 -2.5961 1.1476 N 0 0 0 0 0 0 0.9704 -4.0067 0.7434 C 0 0 0 0 0 0 2.3440 -4.4737 0.2197 C 0 0 0 0 0 0 0.6145 -4.8247 1.9975 C 0 0 0 0 0 0 -0.1239 -4.2314 -0.3216 C 0 0 0 0 0 0 4.1848 5.8752 1.0542 N 0 0 0 0 0 0 -6.2635 -1.3604 1.5384 H 0 0 0 0 0 0 -6.6243 -2.9689 0.9125 H 0 0 0 0 0 0 -5.2525 -2.7307 1.9945 H 0 0 0 0 0 0 -5.4984 -1.5833 -0.8400 H 0 0 0 0 0 0 -4.4836 -2.9586 -0.3820 H 0 0 0 0 0 0 -3.6933 -1.8470 -2.2954 H 0 0 0 0 0 0 -1.8940 -1.1220 -3.8002 H 0 0 0 0 0 0 -0.0744 0.3408 -2.9806 H 0 0 0 0 0 0 -1.9016 0.4067 0.9202 H 0 0 0 0 0 0 -0.3175 3.0036 -1.7362 H 0 0 0 0 0 0 0.9077 5.2173 -1.6910 H 0 0 0 0 0 0 1.0689 -0.4106 2.0583 H 0 0 0 0 0 0 0.7728 -2.4260 2.1084 H 0 0 0 0 0 0 3.1347 -4.2938 0.9487 H 0 0 0 0 0 0 2.3402 -5.5410 -0.0037 H 0 0 0 0 0 0 2.6248 -3.9595 -0.7004 H 0 0 0 0 0 0 -0.3543 -4.5343 2.4064 H 0 0 0 0 0 0 0.5617 -5.8906 1.7710 H 0 0 0 0 0 0 1.3592 -4.6996 2.7847 H 0 0 0 0 0 0 0.1024 -3.7104 -1.2531 H 0 0 0 0 0 0 -0.2270 -5.2888 -0.5672 H 0 0 0 0 0 0 -1.0970 -3.8761 0.0199 H 0 0 0 0 0 0 4.6455 5.5762 1.8977 H 0 0 0 0 0 0 4.1428 6.8555 0.8315 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 32 1 0 0 0 2 33 1 0 0 0 3 4 1 0 0 0 4 9 2 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 34 1 0 0 0 6 7 1 0 0 0 6 35 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 10 1 0 0 0 9 37 1 0 0 0 10 19 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 39 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 20 40 1 0 0 0 21 22 2 0 0 0 21 23 1 0 0 0 23 24 1 0 0 0 23 41 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 26 46 1 0 0 0 26 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03815562 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -152.278 > 0.000151547 > 1 $$$$ ZINC03815500 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 6.5861 -3.1050 -1.3747 C 0 0 0 0 0 0 5.3392 -2.4274 -1.4197 O 0 0 0 0 0 0 5.1957 -1.3857 -0.4634 C 0 0 2 0 0 0 3.6887 -1.1146 -0.3240 C 0 0 0 0 0 0 3.4062 0.0477 0.6558 C 0 0 0 0 0 0 4.1617 1.3138 0.1936 C 0 0 0 0 0 0 5.6718 1.0599 0.0591 C 0 0 1 0 0 0 5.9379 -0.1100 -0.9092 C 0 0 0 0 0 0 6.2540 2.2632 -0.4237 O 0 0 0 0 0 0 7.6480 2.3829 -0.1827 C 0 0 0 0 0 0 1.8949 0.3139 0.9287 C 0 0 1 0 0 0 1.1145 0.7206 -0.3430 C 0 0 0 0 0 0 -0.3566 0.9832 -0.0015 C 0 0 1 0 0 0 -1.1944 1.3478 -1.2435 C 0 0 0 0 0 0 -2.5786 1.5988 -0.8455 N 0 0 1 0 0 0 -3.1848 0.3769 -0.3219 C 0 0 1 0 0 0 -2.4385 -0.0172 0.9775 C 0 0 0 0 0 0 -0.9486 -0.2579 0.6868 C 0 0 2 0 0 0 1.1694 -0.8659 1.6403 C 0 0 1 0 0 0 1.7657 -1.1147 2.9294 N 0 0 0 0 0 0 -4.6156 0.4822 -0.0970 N 0 0 0 0 0 0 -5.4662 -0.5458 0.0604 C 0 0 0 0 0 0 -5.0863 -1.7185 0.0813 O 0 0 0 0 0 0 -6.9584 -0.1944 0.2152 C 0 0 0 0 0 0 -7.6578 -0.7694 -0.7636 F 0 0 0 0 0 0 -7.3997 -0.6320 1.3948 F 0 0 0 0 0 0 -7.1260 1.1307 0.1517 F 0 0 0 0 0 0 -0.2138 -0.5214 1.9219 N 0 0 2 0 0 0 7.4186 -2.4439 -1.6144 H 0 0 0 0 0 0 6.7611 -3.5488 -0.3939 H 0 0 0 0 0 0 6.5853 -3.9112 -2.1083 H 0 0 0 0 0 0 5.5772 -1.7169 0.5044 H 0 0 0 0 0 0 3.2801 -0.8876 -1.3089 H 0 0 0 0 0 0 3.1977 -2.0281 0.0098 H 0 0 0 0 0 0 3.8549 -0.2260 1.6106 H 0 0 0 0 0 0 3.9940 2.1283 0.8994 H 0 0 0 0 0 0 3.7798 1.6568 -0.7678 H 0 0 0 0 0 0 6.0710 0.8233 1.0474 H 0 0 0 0 0 0 5.6139 0.1676 -1.9130 H 0 0 0 0 0 0 7.0069 -0.3033 -0.9723 H 0 0 0 0 0 0 7.9971 3.3466 -0.5535 H 0 0 0 0 0 0 8.2183 1.6074 -0.6936 H 0 0 0 0 0 0 7.8706 2.3371 0.8840 H 0 0 0 0 0 0 1.8467 1.1670 1.6093 H 0 0 0 0 0 0 1.5412 1.6165 -0.7914 H 0 0 0 0 0 0 1.1712 -0.0686 -1.0919 H 0 0 0 0 0 0 -0.3928 1.8243 0.6944 H 0 0 0 0 0 0 -0.7932 2.2484 -1.7105 H 0 0 0 0 0 0 -1.1513 0.5570 -1.9946 H 0 0 0 0 0 0 -2.5505 2.2944 -0.1117 H 0 0 0 0 0 0 -3.0454 -0.4134 -1.0652 H 0 0 0 0 0 0 -2.5581 0.7598 1.7343 H 0 0 0 0 0 0 -2.8697 -0.9263 1.3991 H 0 0 0 0 0 0 -0.8627 -1.1226 0.0257 H 0 0 0 0 0 0 1.2109 -1.7722 1.0330 H 0 0 0 0 0 0 1.4868 -2.0145 3.2906 H 0 0 0 0 0 0 2.7698 -1.1547 2.8314 H 0 0 0 0 0 0 -5.0386 1.3972 -0.1383 H 0 0 0 0 0 0 -0.6751 -1.2517 2.4441 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 3 8 1 0 0 0 3 4 1 0 0 0 3 32 1 0 0 0 4 5 1 0 0 0 4 33 1 0 0 0 4 34 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 5 35 1 0 0 0 6 7 1 0 0 0 6 36 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 7 38 1 0 0 0 8 39 1 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 10 41 1 0 0 0 10 42 1 0 0 0 10 43 1 0 0 0 11 19 1 0 0 0 11 12 1 0 0 0 11 44 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 12 46 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 48 1 0 0 0 14 49 1 0 0 0 15 16 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 51 1 0 0 0 17 18 1 0 0 0 17 52 1 0 0 0 17 53 1 0 0 0 18 28 1 0 0 0 18 54 1 0 0 0 19 20 1 0 0 0 19 28 1 0 0 0 19 55 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 24 27 1 0 0 0 28 59 1 0 0 0 M END > ZINC03815500 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 3_R_2_8_4_32 > 7_S_9_8_6_38 > 11_R_19_5_12_44 > 13_S_18_14_12_47 > 16_R_21_15_17_51 > 18_S_28_13_17_54 > 19_S_28_20_11_55 > 31.4569 > 8.15232e-05 > 1 $$$$ ZINC03815566 3D Structure written by MMmdl. 57 59 0 0 1 0 999 V2000 -4.3171 -1.6598 -2.4817 C 0 0 0 0 0 0 -3.4931 -1.4324 -1.2253 C 0 0 0 0 0 0 -4.1667 -1.1919 -0.0146 C 0 0 0 0 0 0 -3.4532 -0.9928 1.1804 C 0 0 0 0 0 0 -2.0390 -1.0509 1.1731 C 0 0 0 0 0 0 -1.3454 -1.2756 -0.0465 C 0 0 0 0 0 0 -2.0777 -1.4580 -1.2500 C 0 0 0 0 0 0 -1.3419 -1.6888 -2.5679 C 0 0 0 0 0 0 0.1321 -1.2853 -0.0688 C 0 0 0 0 0 0 0.8215 -2.5071 -0.0505 C 0 0 0 0 0 0 2.2230 -2.4901 -0.0779 C 0 0 0 0 0 0 2.9709 -3.6738 -0.0615 C 0 0 0 0 0 0 4.3085 -3.6552 -0.0942 N 0 0 0 0 0 0 4.8571 -2.4603 -0.1328 C 0 0 0 0 0 0 4.2581 -1.2892 -0.1589 N 0 0 0 0 0 0 2.9148 -1.2905 -0.1242 C 0 0 0 0 0 0 2.2473 -0.1234 -0.1477 N 0 0 0 0 0 0 0.8966 -0.0944 -0.1050 C 0 0 0 0 0 0 0.1174 1.0954 -0.1392 N 0 0 0 0 0 0 0.4621 2.3686 0.1001 C 0 0 0 0 0 0 1.5776 2.7543 0.4328 O 0 0 0 0 0 0 -0.5898 3.1973 -0.0401 N 0 0 0 0 0 0 -0.6414 4.6518 0.1555 C 0 0 0 0 0 0 0.3068 5.3718 -0.8253 C 0 0 0 0 0 0 -2.0858 5.0948 -0.1383 C 0 0 0 0 0 0 -0.2968 5.0218 1.6128 C 0 0 0 0 0 0 6.2153 -2.4384 -0.1574 N 0 0 0 0 0 0 -1.2621 -0.8504 2.4727 C 0 0 0 0 0 0 -4.2325 -0.7210 2.4563 C 0 0 0 0 0 0 -4.2217 -0.8113 -3.1595 H 0 0 0 0 0 0 -3.9905 -2.5616 -3.0001 H 0 0 0 0 0 0 -5.3749 -1.7825 -2.2476 H 0 0 0 0 0 0 -5.2469 -1.1623 -0.0018 H 0 0 0 0 0 0 -1.1625 -2.7541 -2.7120 H 0 0 0 0 0 0 -1.9045 -1.3195 -3.4239 H 0 0 0 0 0 0 -0.3813 -1.1756 -2.5997 H 0 0 0 0 0 0 0.2726 -3.4372 -0.0167 H 0 0 0 0 0 0 2.4980 -4.6443 -0.0263 H 0 0 0 0 0 0 -0.8580 0.9140 -0.3033 H 0 0 0 0 0 0 -1.4621 2.7809 -0.3175 H 0 0 0 0 0 0 0.0961 5.1020 -1.8606 H 0 0 0 0 0 0 0.2139 6.4551 -0.7428 H 0 0 0 0 0 0 1.3525 5.1288 -0.6311 H 0 0 0 0 0 0 -2.7992 4.6137 0.5323 H 0 0 0 0 0 0 -2.2012 6.1722 -0.0118 H 0 0 0 0 0 0 -2.3795 4.8578 -1.1619 H 0 0 0 0 0 0 0.7355 4.7716 1.8616 H 0 0 0 0 0 0 -0.4128 6.0920 1.7873 H 0 0 0 0 0 0 -0.9397 4.5015 2.3233 H 0 0 0 0 0 0 6.6590 -1.5627 -0.3820 H 0 0 0 0 0 0 6.6947 -3.3009 -0.3528 H 0 0 0 0 0 0 -1.0494 0.2082 2.6233 H 0 0 0 0 0 0 -1.8130 -1.2145 3.3386 H 0 0 0 0 0 0 -0.3149 -1.3885 2.4747 H 0 0 0 0 0 0 -3.8428 0.1590 2.9687 H 0 0 0 0 0 0 -5.2872 -0.5392 2.2484 H 0 0 0 0 0 0 -4.1682 -1.5757 3.1301 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 7 2 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 5 6 2 0 0 0 5 28 1 0 0 0 6 7 1 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 8 34 1 0 0 0 8 35 1 0 0 0 8 36 1 0 0 0 9 18 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 37 1 0 0 0 11 16 1 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 38 1 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 16 17 2 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 39 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 26 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 26 49 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 28 52 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 29 55 1 0 0 0 29 56 1 0 0 0 29 57 1 0 0 0 M END > ZINC03815566 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -164.473 > 5.86217e-05 > 1 $$$$ ZINC03815494 3D Structure written by MMmdl. 70 72 0 0 1 0 999 V2000 -4.0032 -2.9006 -0.0899 C 0 0 0 0 0 0 -2.8783 -3.9093 -0.4034 C 0 0 0 0 0 0 -3.2948 -4.7515 -1.6224 C 0 0 0 0 0 0 -2.6469 -4.8522 0.7951 C 0 0 0 0 0 0 -1.6384 -3.2105 -0.7649 N 0 0 0 0 0 0 -0.9172 -2.3558 -0.0211 C 0 0 0 0 0 0 -1.2015 -2.0427 1.1301 O 0 0 0 0 0 0 0.1324 -1.8570 -0.6911 N 0 0 0 0 0 0 1.1226 -0.9191 -0.1676 C 0 0 2 0 0 0 0.8246 0.5572 -0.6011 C 0 0 2 0 0 0 1.8976 1.5091 -0.0172 C 0 0 0 0 0 0 3.3105 1.0220 -0.3569 C 0 0 1 0 0 0 4.4038 1.8957 0.2898 C 0 0 0 0 0 0 5.9300 0.0457 0.4112 C 0 0 1 0 0 0 4.8952 -0.9035 -0.2289 C 0 0 0 0 0 0 3.4693 -0.4368 0.1010 C 0 0 2 0 0 0 2.4820 -1.2600 -0.5936 N 0 0 2 0 0 0 7.2586 -0.3425 0.0066 N 0 0 0 0 0 0 -0.6223 1.0554 -0.3010 C 0 0 0 0 0 0 -1.0057 2.3199 -1.0989 C 0 0 0 0 0 0 -2.4893 2.6760 -0.9000 C 0 0 1 0 0 0 -2.8080 2.8619 0.5978 C 0 0 0 0 0 0 -2.4054 1.6224 1.4217 C 0 0 1 0 0 0 -0.9242 1.2856 1.1980 C 0 0 0 0 0 0 -2.5788 1.8821 2.8081 O 0 0 0 0 0 0 -3.8903 1.6248 3.2848 C 0 0 0 0 0 0 -2.7300 3.8707 -1.6322 O 0 0 0 0 0 0 -4.0980 4.1248 -1.9145 C 0 0 0 0 0 0 5.7272 1.3980 -0.0801 N 0 0 2 0 0 0 -4.1630 -2.2068 -0.9157 H 0 0 0 0 0 0 -4.9489 -3.4095 0.0993 H 0 0 0 0 0 0 -3.7806 -2.3070 0.7980 H 0 0 0 0 0 0 -2.5311 -5.4850 -1.8848 H 0 0 0 0 0 0 -4.2155 -5.3026 -1.4252 H 0 0 0 0 0 0 -3.4738 -4.1293 -2.5003 H 0 0 0 0 0 0 -2.3932 -4.3016 1.7020 H 0 0 0 0 0 0 -3.5407 -5.4354 1.0189 H 0 0 0 0 0 0 -1.8359 -5.5554 0.6029 H 0 0 0 0 0 0 -1.2965 -3.4040 -1.6901 H 0 0 0 0 0 0 0.2882 -2.1848 -1.6264 H 0 0 0 0 0 0 1.0957 -0.9827 0.9237 H 0 0 0 0 0 0 0.9317 0.5853 -1.6868 H 0 0 0 0 0 0 1.8028 1.5582 1.0673 H 0 0 0 0 0 0 1.7638 2.5230 -0.3922 H 0 0 0 0 0 0 3.4404 1.0774 -1.4398 H 0 0 0 0 0 0 4.2994 1.9092 1.3760 H 0 0 0 0 0 0 4.3068 2.9262 -0.0541 H 0 0 0 0 0 0 5.8515 0.0131 1.5004 H 0 0 0 0 0 0 5.0391 -1.9219 0.1346 H 0 0 0 0 0 0 5.0397 -0.9336 -1.3105 H 0 0 0 0 0 0 3.3198 -0.5124 1.1797 H 0 0 0 0 0 0 2.5958 -1.0635 -1.5774 H 0 0 0 0 0 0 7.9571 0.0579 0.6151 H 0 0 0 0 0 0 7.3597 -1.3449 0.0902 H 0 0 0 0 0 0 -1.3106 0.2889 -0.6520 H 0 0 0 0 0 0 -0.3909 3.1663 -0.7923 H 0 0 0 0 0 0 -0.8136 2.1681 -2.1615 H 0 0 0 0 0 0 -3.0955 1.8646 -1.3077 H 0 0 0 0 0 0 -3.8681 3.0654 0.7363 H 0 0 0 0 0 0 -2.2742 3.7348 0.9750 H 0 0 0 0 0 0 -3.0003 0.7581 1.1179 H 0 0 0 0 0 0 -0.6660 0.4040 1.7842 H 0 0 0 0 0 0 -0.3185 2.1022 1.5904 H 0 0 0 0 0 0 -4.1568 0.5751 3.1540 H 0 0 0 0 0 0 -3.9400 1.8501 4.3501 H 0 0 0 0 0 0 -4.6334 2.2409 2.7786 H 0 0 0 0 0 0 -4.6796 4.2810 -1.0062 H 0 0 0 0 0 0 -4.1801 5.0297 -2.5166 H 0 0 0 0 0 0 -4.5445 3.3069 -2.4812 H 0 0 0 0 0 0 6.4387 2.0248 0.2677 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 40 1 0 0 0 9 17 1 0 0 0 9 10 1 0 0 0 9 41 1 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 42 1 0 0 0 11 12 1 0 0 0 11 43 1 0 0 0 11 44 1 0 0 0 12 16 1 0 0 0 12 13 1 0 0 0 12 45 1 0 0 0 13 29 1 0 0 0 13 46 1 0 0 0 13 47 1 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 14 29 1 0 0 0 14 48 1 0 0 0 15 16 1 0 0 0 15 49 1 0 0 0 15 50 1 0 0 0 16 17 1 0 0 0 16 51 1 0 0 0 17 52 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 55 1 0 0 0 20 21 1 0 0 0 20 56 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 27 1 0 0 0 21 58 1 0 0 0 22 23 1 0 0 0 22 59 1 0 0 0 22 60 1 0 0 0 23 24 1 0 0 0 23 25 1 0 0 0 23 61 1 0 0 0 24 62 1 0 0 0 24 63 1 0 0 0 25 26 1 0 0 0 26 64 1 0 0 0 26 65 1 0 0 0 26 66 1 0 0 0 27 28 1 0 0 0 28 67 1 0 0 0 28 68 1 0 0 0 28 69 1 0 0 0 29 70 1 0 0 0 M END > ZINC03815494 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_8_17_10_41 > 10_R_9_19_11_42 > 12_S_16_13_11_45 > 14_S_29_18_15_48 > 16_S_17_12_15_51 > 21_S_27_22_20_58 > 23_R_25_22_24_61 > 11.4255 > 5.30697e-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 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -110.886 > 8.32621e-05 > 1 $$$$ ZINC01546258 3D Structure written by MMmdl. 53 55 0 0 1 0 999 V2000 -0.8995 4.9585 0.3695 C 0 0 0 0 0 0 0.1203 4.1022 1.1478 C 0 0 0 0 0 0 0.4339 4.7985 2.4840 C 0 0 0 0 0 0 1.4314 3.9539 0.3467 C 0 0 0 0 0 0 -0.4390 2.7837 1.4702 N 0 0 0 0 0 0 -0.8292 1.8165 0.6205 C 0 0 0 0 0 0 -0.8467 1.9504 -0.6002 O 0 0 0 0 0 0 -1.1851 0.6910 1.2571 N 0 0 0 0 0 0 -1.5161 -0.5467 0.6496 C 0 0 0 0 0 0 -0.5647 -1.2299 -0.1581 C 0 0 0 0 0 0 -0.9691 -2.4453 -0.7332 C 0 0 0 0 0 0 -2.2482 -2.9428 -0.4453 C 0 0 0 0 0 0 -2.7067 -4.1496 -0.9876 C 0 0 0 0 0 0 -3.9229 -4.6267 -0.6953 N 0 0 0 0 0 0 -4.6374 -3.8924 0.1292 C 0 0 0 0 0 0 -4.3132 -2.7468 0.6916 N 0 0 0 0 0 0 -3.0980 -2.2532 0.4002 C 0 0 0 0 0 0 -2.7168 -1.0859 0.9515 N 0 0 0 0 0 0 -5.8668 -4.3829 0.4360 N 0 0 0 0 0 0 0.8071 -0.7448 -0.4121 C 0 0 0 0 0 0 1.2314 -0.4441 -1.7230 C 0 0 0 0 0 0 2.5247 0.0477 -1.9826 C 0 0 0 0 0 0 3.4169 0.2392 -0.8987 C 0 0 0 0 0 0 3.0161 -0.0630 0.4261 C 0 0 0 0 0 0 1.7191 -0.5620 0.6487 C 0 0 0 0 0 0 3.8144 0.0994 1.5382 O 0 0 0 0 0 0 5.1090 0.6551 1.3609 C 0 0 0 0 0 0 2.8339 0.3115 -3.2998 O 0 0 0 0 0 0 4.0765 0.9345 -3.5881 C 0 0 0 0 0 0 -1.8437 5.0477 0.9076 H 0 0 0 0 0 0 -0.5217 5.9673 0.2003 H 0 0 0 0 0 0 -1.1210 4.5359 -0.6114 H 0 0 0 0 0 0 1.1567 4.2326 3.0735 H 0 0 0 0 0 0 0.8576 5.7907 2.3216 H 0 0 0 0 0 0 -0.4631 4.9273 3.0913 H 0 0 0 0 0 0 1.2604 3.5074 -0.6340 H 0 0 0 0 0 0 1.9030 4.9221 0.1756 H 0 0 0 0 0 0 2.1528 3.3235 0.8682 H 0 0 0 0 0 0 -0.4712 2.5686 2.4518 H 0 0 0 0 0 0 -1.3418 0.7362 2.2469 H 0 0 0 0 0 0 -0.2918 -2.9931 -1.3727 H 0 0 0 0 0 0 -2.0979 -4.7406 -1.6560 H 0 0 0 0 0 0 -6.5157 -3.7479 0.8709 H 0 0 0 0 0 0 -6.2246 -5.1198 -0.1484 H 0 0 0 0 0 0 0.5447 -0.5627 -2.5485 H 0 0 0 0 0 0 4.4082 0.6159 -1.0849 H 0 0 0 0 0 0 1.4182 -0.7931 1.6598 H 0 0 0 0 0 0 5.7335 0.0178 0.7335 H 0 0 0 0 0 0 5.0578 1.6544 0.9263 H 0 0 0 0 0 0 5.5985 0.7427 2.3308 H 0 0 0 0 0 0 4.9157 0.2911 -3.3211 H 0 0 0 0 0 0 4.1399 1.1307 -4.6584 H 0 0 0 0 0 0 4.1728 1.8907 -3.0717 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 5 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 8 40 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 41 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 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 43 1 0 0 0 19 44 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 45 1 0 0 0 22 23 1 0 0 0 22 28 1 0 0 0 23 24 2 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 26 1 0 0 0 25 47 1 0 0 0 26 27 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 29 1 0 0 0 29 51 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 M END > ZINC01546258 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -144.981 > 0.00013176 > 1 $$$$ ZINC02006382 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -9.2803 -2.1766 0.7145 C 0 0 0 0 0 0 -9.0544 -1.4609 -0.6307 C 0 0 0 0 0 0 -10.0899 0.7599 -0.0915 C 0 0 0 0 0 0 -11.2633 0.6448 -1.0793 C 0 0 0 0 0 0 -7.6653 0.4396 0.2505 C 0 0 0 0 0 0 -6.3327 -0.0666 -0.3382 C 0 0 0 0 0 0 -5.1215 0.5191 0.4008 C 0 0 0 0 0 0 -3.7840 -0.0039 -0.1395 C 0 0 0 0 0 0 -2.7157 0.5656 0.6645 N 0 0 1 0 0 0 -1.4058 0.0267 0.3585 C 0 0 2 0 0 0 -0.4443 0.4523 1.4949 C 0 0 0 0 0 0 0.9901 0.0601 1.1282 C 0 0 1 0 0 0 1.3408 0.7251 -0.2010 C 0 0 1 0 0 0 2.8075 0.4896 -0.4861 C 0 0 0 0 0 0 3.7333 0.3281 0.4920 C 0 0 0 0 0 0 3.3180 0.4226 1.9035 C 0 0 0 0 0 0 4.0918 0.5225 2.8498 O 0 0 0 0 0 0 1.9943 0.3811 2.1377 N 0 0 0 0 0 0 5.2291 0.1028 0.2190 C 0 0 0 0 0 0 5.7343 0.5612 -1.1752 C 0 0 2 0 0 0 7.2479 0.3320 -1.3271 C 0 0 0 0 0 0 7.6234 -1.1357 -1.0773 C 0 0 0 0 0 0 7.1375 -1.6003 0.3053 C 0 0 0 0 0 0 5.6281 -1.3676 0.4999 C 0 0 2 0 0 0 4.7069 -2.4824 -0.5534 Cl 0 0 0 0 0 0 5.4075 2.2990 -1.4254 Cl 0 0 0 0 0 0 0.3754 0.2173 -1.2823 C 0 0 0 0 0 0 -8.8693 0.0191 -0.5240 N 0 3 0 0 0 0 -0.9941 0.5945 -0.9210 N 0 0 1 0 0 0 -8.4317 -2.0712 1.3908 H 0 0 0 0 0 0 -10.1736 -1.8238 1.2302 H 0 0 0 0 0 0 -9.4168 -3.2470 0.5518 H 0 0 0 0 0 0 -9.8882 -1.6825 -1.2969 H 0 0 0 0 0 0 -8.1925 -1.9035 -1.1304 H 0 0 0 0 0 0 -10.4017 0.4423 0.9047 H 0 0 0 0 0 0 -9.8484 1.8206 -0.0006 H 0 0 0 0 0 0 -11.6860 -0.3597 -1.1126 H 0 0 0 0 0 0 -12.0754 1.3095 -0.7795 H 0 0 0 0 0 0 -10.9754 0.9298 -2.0921 H 0 0 0 0 0 0 -7.7590 0.1333 1.2938 H 0 0 0 0 0 0 -7.6261 1.5305 0.2663 H 0 0 0 0 0 0 -6.2622 0.1926 -1.3958 H 0 0 0 0 0 0 -6.2722 -1.1535 -0.2733 H 0 0 0 0 0 0 -5.1941 0.2770 1.4631 H 0 0 0 0 0 0 -5.1389 1.6083 0.3323 H 0 0 0 0 0 0 -3.6576 0.2694 -1.1882 H 0 0 0 0 0 0 -3.7495 -1.0929 -0.0736 H 0 0 0 0 0 0 -2.6659 1.5737 0.5820 H 0 0 0 0 0 0 -1.4405 -1.0638 0.2979 H 0 0 0 0 0 0 -0.7382 -0.0283 2.4292 H 0 0 0 0 0 0 -0.4988 1.5290 1.6649 H 0 0 0 0 0 0 1.0240 -1.0241 1.0009 H 0 0 0 0 0 0 1.2246 1.8081 -0.1199 H 0 0 0 0 0 0 3.0849 0.4625 -1.5274 H 0 0 0 0 0 0 1.7092 0.4723 3.1000 H 0 0 0 0 0 0 5.7677 0.7227 0.9387 H 0 0 0 0 0 0 5.2211 0.0180 -1.9691 H 0 0 0 0 0 0 7.5707 0.6311 -2.3251 H 0 0 0 0 0 0 7.7884 0.9708 -0.6268 H 0 0 0 0 0 0 8.7044 -1.2599 -1.1510 H 0 0 0 0 0 0 7.1902 -1.7654 -1.8556 H 0 0 0 0 0 0 7.6844 -1.0569 1.0773 H 0 0 0 0 0 0 7.3753 -2.6547 0.4516 H 0 0 0 0 0 0 5.3685 -1.6316 1.5268 H 0 0 0 0 0 0 0.4544 -0.8652 -1.3991 H 0 0 0 0 0 0 0.6239 0.6642 -2.2460 H 0 0 0 0 0 0 -8.6946 0.3377 -1.4681 H 0 0 0 0 0 0 -1.6028 0.2662 -1.6570 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 8 47 1 0 0 0 9 10 1 0 0 0 9 48 1 0 0 0 10 11 1 0 0 0 10 29 1 0 0 0 10 49 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 11 51 1 0 0 0 12 18 1 0 0 0 12 13 1 0 0 0 12 52 1 0 0 0 13 14 1 0 0 0 13 27 1 0 0 0 13 53 1 0 0 0 14 15 2 0 0 0 14 54 1 0 0 0 15 16 1 0 0 0 15 19 1 0 0 0 16 17 2 0 0 0 16 18 1 0 0 0 18 55 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 64 1 0 0 0 27 29 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 67 1 0 0 0 29 68 1 0 0 0 M CHG 1 28 1 M END > ZINC02006382 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_29_9_11_49 > 12_S_18_13_11_52 > 13_S_12_27_14_53 > 20_S_26_19_21_57 > 24_S_25_19_23_64 > 42.2691 > 5.91137e-05 > 1 $$$$ ZINC03815521 3D Structure written by MMmdl. 68 70 0 0 1 0 999 V2000 -8.6744 1.8556 1.2832 C 0 0 0 0 0 0 -8.5216 0.3472 1.0101 C 0 0 0 0 0 0 -9.1484 0.3106 -1.4200 C 0 0 0 0 0 0 -10.4484 -0.4925 -1.2450 C 0 0 0 0 0 0 -6.7686 0.5161 -0.7843 C 0 0 0 0 0 0 -5.6219 -0.0378 0.0822 C 0 0 0 0 0 0 -4.2351 0.3293 -0.4656 C 0 0 0 0 0 0 -3.2325 -0.3135 0.3683 N 0 0 1 0 0 0 -1.8852 -0.2047 -0.1538 C 0 0 2 0 0 0 -1.0021 -1.1954 0.6374 C 0 0 0 0 0 0 0.4837 -1.0145 0.2647 C 0 0 1 0 0 0 0.8434 0.4489 0.5272 C 0 0 1 0 0 0 2.3150 0.6386 0.2655 C 0 0 0 0 0 0 3.2266 -0.3524 0.3962 C 0 0 0 0 0 0 2.7999 -1.6801 0.8770 C 0 0 0 0 0 0 3.6107 -2.5388 1.2260 O 0 0 0 0 0 0 1.4562 -1.9178 0.9157 N 0 0 0 0 0 0 0.9304 -3.1844 1.4478 C 0 0 0 0 0 0 4.7296 -0.1554 0.1272 C 0 0 0 0 0 0 5.2382 1.3103 0.1846 C 0 0 2 0 0 0 6.7558 1.3886 -0.0543 C 0 0 0 0 0 0 7.1490 0.7393 -1.3889 C 0 0 0 0 0 0 6.6620 -0.7171 -1.4561 C 0 0 0 0 0 0 5.1488 -0.8379 -1.1992 C 0 0 2 0 0 0 4.2457 -0.1406 -2.5770 Cl 0 0 0 0 0 0 4.8882 2.0368 1.7781 Cl 0 0 0 0 0 0 -0.0558 1.3629 -0.3188 C 0 0 0 0 0 0 -8.1147 0.0073 -0.3881 N 0 3 0 0 0 0 -1.4536 1.1682 0.0665 N 0 0 1 0 0 0 -9.4356 2.3184 0.6550 H 0 0 0 0 0 0 -7.7404 2.4009 1.1465 H 0 0 0 0 0 0 -8.9816 2.0200 2.3173 H 0 0 0 0 0 0 -7.8035 -0.0728 1.7146 H 0 0 0 0 0 0 -9.4567 -0.1562 1.2558 H 0 0 0 0 0 0 -9.3651 1.3796 -1.4466 H 0 0 0 0 0 0 -8.7487 0.0656 -2.4058 H 0 0 0 0 0 0 -11.0097 -0.1932 -0.3595 H 0 0 0 0 0 0 -11.1104 -0.3299 -2.0974 H 0 0 0 0 0 0 -10.2618 -1.5657 -1.1863 H 0 0 0 0 0 0 -6.5741 0.2179 -1.8162 H 0 0 0 0 0 0 -6.7537 1.6071 -0.7825 H 0 0 0 0 0 0 -5.6977 0.3388 1.1030 H 0 0 0 0 0 0 -5.6992 -1.1253 0.1406 H 0 0 0 0 0 0 -4.1294 -0.0214 -1.4940 H 0 0 0 0 0 0 -4.0913 1.4112 -0.4685 H 0 0 0 0 0 0 -3.2128 0.0518 1.3134 H 0 0 0 0 0 0 -1.8555 -0.4525 -1.2177 H 0 0 0 0 0 0 -1.1293 -1.0479 1.7114 H 0 0 0 0 0 0 -1.3347 -2.2100 0.4159 H 0 0 0 0 0 0 0.5779 -1.2067 -0.8061 H 0 0 0 0 0 0 0.6883 0.6894 1.5813 H 0 0 0 0 0 0 2.6090 1.6286 -0.0448 H 0 0 0 0 0 0 0.4374 -3.7516 0.6583 H 0 0 0 0 0 0 1.6930 -3.8372 1.8752 H 0 0 0 0 0 0 0.2116 -2.9977 2.2452 H 0 0 0 0 0 0 5.2581 -0.6701 0.9321 H 0 0 0 0 0 0 4.7399 1.9228 -0.5673 H 0 0 0 0 0 0 7.0811 2.4296 -0.0402 H 0 0 0 0 0 0 7.2830 0.8925 0.7621 H 0 0 0 0 0 0 6.7283 1.3117 -2.2167 H 0 0 0 0 0 0 8.2320 0.7739 -1.5135 H 0 0 0 0 0 0 6.9131 -1.1522 -2.4243 H 0 0 0 0 0 0 7.1982 -1.3074 -0.7113 H 0 0 0 0 0 0 4.8902 -1.8980 -1.1687 H 0 0 0 0 0 0 0.0765 1.1624 -1.3837 H 0 0 0 0 0 0 0.2125 2.4077 -0.1539 H 0 0 0 0 0 0 -8.0224 -1.0005 -0.4013 H 0 0 0 0 0 0 -2.0025 1.8011 -0.4969 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 28 1 0 0 0 2 33 1 0 0 0 2 34 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 3 35 1 0 0 0 3 36 1 0 0 0 4 37 1 0 0 0 4 38 1 0 0 0 4 39 1 0 0 0 5 6 1 0 0 0 5 28 1 0 0 0 5 40 1 0 0 0 5 41 1 0 0 0 6 7 1 0 0 0 6 42 1 0 0 0 6 43 1 0 0 0 7 8 1 0 0 0 7 44 1 0 0 0 7 45 1 0 0 0 8 9 1 0 0 0 8 46 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 47 1 0 0 0 10 11 1 0 0 0 10 48 1 0 0 0 10 49 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 50 1 0 0 0 12 13 1 0 0 0 12 27 1 0 0 0 12 51 1 0 0 0 13 14 2 0 0 0 13 52 1 0 0 0 14 15 1 0 0 0 14 19 1 0 0 0 15 16 2 0 0 0 15 17 1 0 0 0 17 18 1 0 0 0 18 53 1 0 0 0 18 54 1 0 0 0 18 55 1 0 0 0 19 24 1 0 0 0 19 20 1 0 0 0 19 56 1 0 0 0 20 21 1 0 0 0 20 26 1 0 0 0 20 57 1 0 0 0 21 22 1 0 0 0 21 58 1 0 0 0 21 59 1 0 0 0 22 23 1 0 0 0 22 60 1 0 0 0 22 61 1 0 0 0 23 24 1 0 0 0 23 62 1 0 0 0 23 63 1 0 0 0 24 25 1 0 0 0 24 64 1 0 0 0 27 29 1 0 0 0 27 65 1 0 0 0 27 66 1 0 0 0 28 67 1 0 0 0 29 68 1 0 0 0 M CHG 1 28 1 M END > ZINC03815521 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_29_8_10_47 > 11_S_17_12_10_50 > 12_S_11_27_13_51 > 20_S_26_19_21_57 > 24_S_25_19_23_64 > 55.7639 > 9.03827e-05 > 1 $$$$ ZINC03815479 3D Structure written by MMmdl. 59 61 0 0 1 0 999 V2000 -8.6741 0.7800 0.1480 C 0 0 0 0 0 0 -7.3579 1.5470 0.2005 C 0 0 0 0 0 0 -7.3933 2.7712 0.2958 O 0 0 0 0 0 0 -6.2463 0.7902 0.1314 N 0 0 0 0 0 0 -4.8792 1.1728 0.1598 C 0 0 0 0 0 0 -3.9550 0.1225 0.0301 C 0 0 0 0 0 0 -2.5799 0.3820 0.0475 C 0 0 0 0 0 0 -2.1629 1.7087 0.1967 C 0 0 0 0 0 0 -0.7896 1.9958 0.2181 C 0 0 0 0 0 0 0.1371 0.9410 0.0926 C 0 0 0 0 0 0 -0.3672 -0.3799 -0.0581 C 0 0 0 0 0 0 -1.6969 -0.6229 -0.0804 N 0 0 0 0 0 0 0.6241 -1.3900 -0.2105 N 0 0 0 0 0 0 0.5080 -2.7268 -0.2534 C 0 0 0 0 0 0 -0.5412 -3.3566 -0.1604 O 0 0 0 0 0 0 1.7073 -3.3209 -0.4029 N 0 0 0 0 0 0 2.0145 -4.7549 -0.4826 C 0 0 0 0 0 0 1.3269 -5.3969 -1.7051 C 0 0 0 0 0 0 3.5393 -4.8799 -0.6513 C 0 0 0 0 0 0 1.5995 -5.4783 0.8150 C 0 0 0 0 0 0 1.5796 1.2520 0.1199 C 0 0 0 0 0 0 2.4010 0.7929 1.1709 C 0 0 0 0 0 0 3.7801 1.0732 1.2008 C 0 0 0 0 0 0 4.3478 1.8417 0.1546 C 0 0 0 0 0 0 3.5399 2.3222 -0.9057 C 0 0 0 0 0 0 2.1649 2.0194 -0.9075 C 0 0 0 0 0 0 4.0074 3.0749 -1.9611 O 0 0 0 0 0 0 5.3809 3.4357 -1.9779 C 0 0 0 0 0 0 4.4901 0.5621 2.2653 O 0 0 0 0 0 0 5.8691 0.8841 2.3740 C 0 0 0 0 0 0 -3.1370 2.7065 0.3217 C 0 0 0 0 0 0 -4.4510 2.4408 0.3035 N 0 0 0 0 0 0 -8.7445 0.0798 0.9802 H 0 0 0 0 0 0 -9.5165 1.4695 0.2141 H 0 0 0 0 0 0 -8.7609 0.2292 -0.7885 H 0 0 0 0 0 0 -6.4115 -0.1967 0.0474 H 0 0 0 0 0 0 -4.2536 -0.9065 -0.0858 H 0 0 0 0 0 0 -0.4439 3.0127 0.3352 H 0 0 0 0 0 0 1.5555 -1.0190 -0.2679 H 0 0 0 0 0 0 2.5101 -2.7194 -0.4690 H 0 0 0 0 0 0 1.5876 -4.8822 -2.6303 H 0 0 0 0 0 0 1.6162 -6.4422 -1.8183 H 0 0 0 0 0 0 0.2398 -5.3782 -1.6159 H 0 0 0 0 0 0 4.0753 -4.4414 0.1916 H 0 0 0 0 0 0 3.8441 -5.9254 -0.7176 H 0 0 0 0 0 0 3.8862 -4.3857 -1.5599 H 0 0 0 0 0 0 0.5186 -5.4618 0.9614 H 0 0 0 0 0 0 1.8994 -6.5266 0.7969 H 0 0 0 0 0 0 2.0553 -5.0218 1.6941 H 0 0 0 0 0 0 1.9696 0.2155 1.9770 H 0 0 0 0 0 0 5.4021 2.0623 0.1651 H 0 0 0 0 0 0 1.5531 2.3830 -1.7212 H 0 0 0 0 0 0 6.0236 2.5560 -2.0303 H 0 0 0 0 0 0 5.5820 4.0427 -2.8607 H 0 0 0 0 0 0 5.6485 4.0292 -1.1026 H 0 0 0 0 0 0 6.0235 1.9620 2.4412 H 0 0 0 0 0 0 6.2719 0.4372 3.2829 H 0 0 0 0 0 0 6.4386 0.4879 1.5323 H 0 0 0 0 0 0 -2.8625 3.7445 0.4398 H 0 0 0 0 0 0 1 2 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 2 3 2 0 0 0 2 4 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 5 32 2 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 37 1 0 0 0 7 12 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 31 2 0 0 0 9 10 2 0 0 0 9 38 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 11 12 2 0 0 0 11 13 1 0 0 0 13 14 1 0 0 0 13 39 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 40 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 20 1 0 0 0 18 41 1 0 0 0 18 42 1 0 0 0 18 43 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 19 46 1 0 0 0 20 47 1 0 0 0 20 48 1 0 0 0 20 49 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 50 1 0 0 0 23 24 1 0 0 0 23 29 1 0 0 0 24 25 2 0 0 0 24 51 1 0 0 0 25 26 1 0 0 0 25 27 1 0 0 0 26 52 1 0 0 0 27 28 1 0 0 0 28 53 1 0 0 0 28 54 1 0 0 0 28 55 1 0 0 0 29 30 1 0 0 0 30 56 1 0 0 0 30 57 1 0 0 0 30 58 1 0 0 0 31 32 1 0 0 0 31 59 1 0 0 0 M END > ZINC03815479 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -87.4327 > 0.000115907 > 1 $$$$ ZINC03815543 3D Structure written by MMmdl. 38 41 0 0 1 0 999 V2000 -4.7869 -0.8684 -0.0330 C 0 0 0 0 0 0 -3.9174 -1.9628 0.1761 C 0 0 0 0 0 0 -2.5394 -1.6949 0.1870 C 0 0 0 0 0 0 -2.0278 -0.4225 0.0033 C 0 0 0 0 0 0 -2.8838 0.6744 -0.2057 C 0 0 0 0 0 0 -4.2830 0.4468 -0.2239 C 0 0 0 0 0 0 -5.2302 1.5943 -0.4445 C 0 0 0 0 0 0 -4.7548 2.7396 -0.6093 O 0 0 0 0 0 0 -0.5720 -0.5213 0.0759 C 0 0 0 0 0 0 0.3099 0.4980 -0.0529 C 0 0 0 0 0 0 1.7411 0.6024 -0.0139 C 0 0 0 0 0 0 2.5736 1.6821 -0.1519 C 0 0 0 0 0 0 3.9231 1.2328 -0.0260 C 0 0 0 0 0 0 3.8808 -0.1127 0.1798 C 0 0 0 0 0 0 2.5571 -0.4879 0.1917 N 0 0 0 0 0 0 5.0384 -1.0262 0.3825 C 0 0 0 0 0 0 6.3602 -0.3074 0.0287 C 0 0 0 0 0 0 6.3840 1.1752 0.4821 C 0 0 0 0 0 0 5.2123 2.0065 -0.0951 C 0 0 0 0 0 0 -0.2920 -1.9441 0.3147 C 0 0 0 0 0 0 0.7875 -2.5226 0.4495 O 0 0 0 0 0 0 -1.4733 -2.5754 0.3696 N 0 0 0 0 0 0 -6.4596 1.3615 -0.4552 O 0 5 0 0 0 0 -5.8571 -1.0203 -0.0504 H 0 0 0 0 0 0 -4.3086 -2.9582 0.3202 H 0 0 0 0 0 0 -2.5031 1.6751 -0.3511 H 0 0 0 0 0 0 -0.1536 1.4584 -0.2249 H 0 0 0 0 0 0 2.2429 2.6960 -0.3247 H 0 0 0 0 0 0 2.1897 -1.4306 0.3292 H 0 0 0 0 0 0 4.9233 -1.9315 -0.2145 H 0 0 0 0 0 0 5.0606 -1.3382 1.4271 H 0 0 0 0 0 0 6.4807 -0.3252 -1.0552 H 0 0 0 0 0 0 7.2080 -0.8558 0.4394 H 0 0 0 0 0 0 7.3345 1.6426 0.2250 H 0 0 0 0 0 0 6.3177 1.1957 1.5706 H 0 0 0 0 0 0 5.4024 2.2467 -1.1415 H 0 0 0 0 0 0 5.1058 2.9513 0.4385 H 0 0 0 0 0 0 -1.5888 -3.5622 0.5231 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 24 1 0 0 0 2 3 2 0 0 0 2 25 1 0 0 0 3 22 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 26 1 0 0 0 6 7 1 0 0 0 7 8 2 0 0 0 7 23 1 0 0 0 9 10 2 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 11 15 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 12 28 1 0 0 0 13 19 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 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 19 1 0 0 0 18 34 1 0 0 0 18 35 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 2 0 0 0 20 22 1 0 0 0 22 38 1 0 0 0 M CHG 1 23 -1 M END > ZINC03815543 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 7.29154 > 8.29455e-05 > 1 $$$$ ZINC03815533 3D Structure written by MMmdl. 41 44 0 0 1 0 999 V2000 -4.0775 1.3210 -0.1076 C 0 0 0 0 0 0 -3.1360 2.3540 -0.3223 C 0 0 0 0 0 0 -1.7758 1.9990 -0.3026 C 0 0 0 0 0 0 -1.3458 0.6998 -0.0845 C 0 0 0 0 0 0 -2.2683 -0.3408 0.1323 C 0 0 0 0 0 0 -3.6422 -0.0081 0.1196 C 0 0 0 0 0 0 -4.8684 -1.2858 0.3720 S 0 0 0 0 0 0 -4.1916 -2.5883 0.4079 O 0 0 0 0 0 0 -5.7943 -0.8715 1.4330 O 0 0 0 0 0 0 -5.7457 -1.2519 -1.0820 N 0 0 0 0 0 0 0.1139 0.7075 -0.1357 C 0 0 0 0 0 0 0.9290 -0.3612 0.0266 C 0 0 0 0 0 0 2.3507 -0.5550 0.0115 C 0 0 0 0 0 0 3.1077 -1.6845 0.1830 C 0 0 0 0 0 0 4.4853 -1.3278 0.0702 C 0 0 0 0 0 0 4.5352 0.0132 -0.1615 C 0 0 0 0 0 0 3.2402 0.4755 -0.2017 N 0 0 0 0 0 0 5.7549 0.8439 -0.3621 C 0 0 0 0 0 0 7.0204 0.0464 0.0264 C 0 0 0 0 0 0 6.9525 -1.4429 -0.3989 C 0 0 0 0 0 0 5.7200 -2.1832 0.1750 C 0 0 0 0 0 0 0.4869 2.1049 -0.3984 C 0 0 0 0 0 0 1.6003 2.6102 -0.5287 O 0 0 0 0 0 0 -0.6531 2.8060 -0.4845 N 0 0 0 0 0 0 -5.1375 1.5320 -0.1107 H 0 0 0 0 0 0 -3.4554 3.3719 -0.4936 H 0 0 0 0 0 0 -1.9497 -1.3583 0.3050 H 0 0 0 0 0 0 -5.1951 -1.7117 -1.8036 H 0 0 0 0 0 0 -6.6208 -1.7494 -0.9318 H 0 0 0 0 0 0 0.4127 -1.2907 0.2116 H 0 0 0 0 0 0 2.7132 -2.6725 0.3702 H 0 0 0 0 0 0 2.9481 1.4403 -0.3629 H 0 0 0 0 0 0 5.6930 1.7665 0.2159 H 0 0 0 0 0 0 5.8151 1.1332 -1.4118 H 0 0 0 0 0 0 7.1272 0.0779 1.1114 H 0 0 0 0 0 0 7.9090 0.5289 -0.3812 H 0 0 0 0 0 0 6.9029 -1.4807 -1.4878 H 0 0 0 0 0 0 7.8662 -1.9665 -0.1171 H 0 0 0 0 0 0 5.5611 -3.1300 -0.3418 H 0 0 0 0 0 0 5.8797 -2.4140 1.2286 H 0 0 0 0 0 0 -0.6940 3.7975 -0.6580 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 24 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 27 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 28 1 0 0 0 10 29 1 0 0 0 11 12 2 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 30 1 0 0 0 13 17 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 31 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 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 21 40 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 41 1 0 0 0 M END > ZINC03815533 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -12.339 > 8.98871e-05 > 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 > 3 > 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 > 3 > 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 > 3 > 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 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -43.0649 > 0.000113722 > 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 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -109.95 > 4.70239e-05 > 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 > 4 > 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 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -89.7983 > 0.000162101 > 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 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -86.7134 > 9.52222e-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 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -100.074 > 8.59202e-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 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -98.4689 > 9.12812e-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 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -84.3563 > 6.99153e-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 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -92.3814 > 9.7476e-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 > 4 > 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 > 4 > 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 > 4 > 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 > 4 > 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 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > -41.7507 > 6.37434e-05 > 1 $$$$ ZINC03815564 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 4.9134 -1.2263 0.6984 C 0 0 0 0 0 0 3.8278 -1.6213 1.5037 C 0 0 0 0 0 0 2.5605 -1.0330 1.3253 C 0 0 0 0 0 0 2.3814 -0.0345 0.3391 C 0 0 0 0 0 0 3.4686 0.3533 -0.4785 C 0 0 0 0 0 0 4.7319 -0.2410 -0.2913 C 0 0 0 0 0 0 3.2821 1.5559 -1.7071 Cl 0 0 0 0 0 0 1.0471 0.5445 0.1182 C 0 0 0 0 0 0 0.7094 1.6938 0.7335 C 0 0 0 0 0 0 -0.6016 2.2943 0.5507 C 0 0 0 0 0 0 -0.9934 3.4983 1.1571 C 0 0 0 0 0 0 -2.2171 4.0143 0.9691 N 0 0 0 0 0 0 -3.0150 3.3298 0.1809 C 0 0 0 0 0 0 -2.7622 2.1936 -0.4360 N 0 0 0 0 0 0 -1.5378 1.6435 -0.2707 C 0 0 0 0 0 0 -1.1488 0.4123 -0.8980 N 0 0 0 0 0 0 0.0997 -0.1337 -0.7773 C 0 0 0 0 0 0 0.4278 -1.1418 -1.4090 O 0 0 0 0 0 0 -2.1720 -0.3537 -1.6359 C 0 0 0 0 0 0 -2.5040 -1.6970 -1.0022 C 0 0 0 0 0 0 -2.6216 -2.8559 -1.7903 C 0 0 0 0 0 0 -2.9230 -4.0750 -1.1587 C 0 0 0 0 0 0 -3.1215 -4.1883 0.1684 N 0 0 0 0 0 0 -3.0140 -3.0771 0.9205 C 0 0 0 0 0 0 -2.7140 -1.8117 0.3864 C 0 0 0 0 0 0 -4.2485 3.8528 -0.0147 N 0 0 0 0 0 0 1.2507 -1.5410 2.3346 Cl 0 0 0 0 0 0 5.8829 -1.6830 0.8358 H 0 0 0 0 0 0 3.9632 -2.3819 2.2591 H 0 0 0 0 0 0 5.5620 0.0580 -0.9150 H 0 0 0 0 0 0 1.4094 2.1934 1.3887 H 0 0 0 0 0 0 -0.3233 4.0485 1.8012 H 0 0 0 0 0 0 -3.1092 0.1852 -1.7637 H 0 0 0 0 0 0 -1.8065 -0.5165 -2.6509 H 0 0 0 0 0 0 -2.4665 -2.8263 -2.8586 H 0 0 0 0 0 0 -3.0112 -4.9833 -1.7362 H 0 0 0 0 0 0 -3.1784 -3.1981 1.9811 H 0 0 0 0 0 0 -2.6503 -0.9562 1.0417 H 0 0 0 0 0 0 -4.5361 4.5894 0.6078 H 0 0 0 0 0 0 -4.9483 3.2503 -0.4138 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 2 3 2 0 0 0 2 29 1 0 0 0 3 4 1 0 0 0 3 27 1 0 0 0 4 5 2 0 0 0 4 8 1 0 0 0 5 6 1 0 0 0 5 7 1 0 0 0 6 30 1 0 0 0 8 17 1 0 0 0 8 9 2 0 0 0 9 10 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 15 16 1 0 0 0 16 17 1 0 0 0 16 19 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 22 36 1 0 0 0 23 24 2 0 0 0 24 25 1 0 0 0 24 37 1 0 0 0 25 38 1 0 0 0 26 39 1 0 0 0 26 40 1 0 0 0 M END > ZINC03815564 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > -158.823 > 0.000117087 > 1 $$$$ ZINC03815502 3D Structure written by MMmdl. 55 58 0 0 1 0 999 V2000 -5.8427 2.3452 -1.2402 C 0 0 0 0 0 0 -5.3476 1.6341 0.0386 C 0 0 0 0 0 0 -6.1687 2.0322 1.2852 C 0 0 0 0 0 0 -5.2164 0.1543 -0.1290 N 0 0 0 0 0 0 -6.3377 -0.6077 -0.3604 C 0 0 0 0 0 0 -7.4681 -0.1269 -0.4471 O 0 0 0 0 0 0 -6.1476 -2.0492 -0.5069 C 0 0 0 0 0 0 -4.9409 -2.6291 -0.4295 C 0 0 0 0 0 0 -3.7556 -1.8246 -0.1923 C 0 0 0 0 0 0 -3.8921 -0.4313 -0.0422 C 0 0 0 0 0 0 -2.7752 0.3052 0.1747 N 0 0 0 0 0 0 -1.6116 -0.3095 0.2440 C 0 0 0 0 0 0 -1.3889 -1.6038 0.1123 N 0 0 0 0 0 0 -2.4663 -2.3703 -0.1062 C 0 0 0 0 0 0 -0.5462 0.5294 0.4588 N 0 0 0 0 0 0 0.7913 0.3769 0.4959 C 0 0 0 0 0 0 1.3995 -0.7502 1.0876 C 0 0 0 0 0 0 2.8009 -0.8708 1.1214 C 0 0 0 0 0 0 3.6253 0.1373 0.5726 C 0 0 0 0 0 0 3.0116 1.2704 -0.0079 C 0 0 0 0 0 0 1.6092 1.3901 -0.0427 C 0 0 0 0 0 0 4.9766 0.0177 0.5991 N 0 0 0 0 0 0 5.8505 1.1442 0.9344 C 0 0 0 0 0 0 7.0965 1.1888 0.0339 C 0 0 0 0 0 0 6.8934 -1.2248 -0.3883 C 0 0 0 0 0 0 5.6371 -1.2855 0.4987 C 0 0 0 0 0 0 9.0630 -0.0957 -0.7299 C 0 0 0 0 0 0 7.7928 -0.1218 0.0323 N 0 3 0 0 0 0 -5.2355 2.0723 -2.1037 H 0 0 0 0 0 0 -5.7813 3.4282 -1.1290 H 0 0 0 0 0 0 -6.8810 2.1099 -1.4750 H 0 0 0 0 0 0 -4.3696 2.0731 0.2210 H 0 0 0 0 0 0 -7.2258 1.7838 1.1883 H 0 0 0 0 0 0 -5.7909 1.5382 2.1808 H 0 0 0 0 0 0 -6.1115 3.1071 1.4589 H 0 0 0 0 0 0 -7.0215 -2.6606 -0.6839 H 0 0 0 0 0 0 -4.8310 -3.6986 -0.5414 H 0 0 0 0 0 0 -2.2967 -3.4315 -0.2142 H 0 0 0 0 0 0 -0.8603 1.4851 0.4306 H 0 0 0 0 0 0 0.7936 -1.5317 1.5233 H 0 0 0 0 0 0 3.2227 -1.7451 1.5928 H 0 0 0 0 0 0 3.5994 2.0562 -0.4558 H 0 0 0 0 0 0 1.1675 2.2636 -0.5005 H 0 0 0 0 0 0 5.3239 2.0978 0.8795 H 0 0 0 0 0 0 6.1483 1.0407 1.9795 H 0 0 0 0 0 0 7.7691 1.9742 0.3832 H 0 0 0 0 0 0 6.8048 1.4531 -0.9846 H 0 0 0 0 0 0 7.4175 -2.1810 -0.3421 H 0 0 0 0 0 0 6.5978 -1.0786 -1.4294 H 0 0 0 0 0 0 5.8914 -1.6297 1.5029 H 0 0 0 0 0 0 4.9544 -2.0291 0.0820 H 0 0 0 0 0 0 8.8853 0.1046 -1.7881 H 0 0 0 0 0 0 9.7324 0.6770 -0.3481 H 0 0 0 0 0 0 9.5863 -1.0501 -0.6505 H 0 0 0 0 0 0 8.0215 -0.3103 0.9982 H 0 0 0 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 2 3 1 0 0 0 2 4 1 0 0 0 2 32 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 3 35 1 0 0 0 4 10 1 0 0 0 4 5 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 2 0 0 0 7 36 1 0 0 0 8 9 1 0 0 0 8 37 1 0 0 0 9 14 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 15 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 15 16 1 0 0 0 15 39 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 40 1 0 0 0 18 19 1 0 0 0 18 41 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 42 1 0 0 0 21 43 1 0 0 0 22 26 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 28 1 0 0 0 24 46 1 0 0 0 24 47 1 0 0 0 25 26 1 0 0 0 25 28 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 50 1 0 0 0 26 51 1 0 0 0 27 28 1 0 0 0 27 52 1 0 0 0 27 53 1 0 0 0 27 54 1 0 0 0 28 55 1 0 0 0 M CHG 1 28 1 M END > ZINC03815502 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > -33.4522 > 7.31392e-05 > 1 $$$$ ZINC03815530 3D Structure written by MMmdl. 60 63 0 0 1 0 999 V2000 -0.9316 -0.6640 3.1096 C 0 0 0 0 0 0 -1.3699 -0.4025 1.7302 N 0 0 0 0 0 0 -0.3238 -0.0059 0.7626 C 0 0 1 0 0 0 1.1367 -0.3644 1.1166 C 0 0 0 0 0 0 2.0876 0.1628 0.0214 C 0 0 1 0 0 0 0.3692 -0.0215 -1.6581 C 0 0 0 0 0 0 -0.6227 -0.5830 -0.6258 C 0 0 2 0 0 0 -2.0655 -0.3026 -0.9564 C 0 0 0 0 0 0 -3.0277 -0.1852 -0.0165 C 0 0 0 0 0 0 -2.6962 -0.3884 1.4073 C 0 0 0 0 0 0 -3.5659 -0.5487 2.2655 O 0 0 0 0 0 0 -4.4688 0.1579 -0.4197 C 0 0 0 0 0 0 -4.9976 1.4422 0.2699 C 0 0 2 0 0 0 -6.4245 1.7823 -0.1913 C 0 0 0 0 0 0 -7.3813 0.6038 0.0434 C 0 0 0 0 0 0 -6.8740 -0.6627 -0.6626 C 0 0 0 0 0 0 -5.4477 -1.0264 -0.2149 C 0 0 1 0 0 0 -4.9055 -2.4443 -1.1536 Cl 0 0 0 0 0 0 -3.9293 2.8233 -0.1025 Cl 0 0 0 0 0 0 3.4378 -0.2732 0.3148 N 0 0 1 0 0 0 4.4396 0.5159 -0.3876 C 0 0 0 0 0 0 5.8362 -0.0171 -0.0438 C 0 0 0 0 0 0 6.9462 0.7389 -0.7881 C 0 0 0 0 0 0 8.2604 0.2379 -0.4387 N 0 0 0 0 0 0 8.9938 0.5378 0.7028 C 0 0 0 0 0 0 10.1762 -0.1602 0.6070 C 0 0 0 0 0 0 10.1895 -0.8899 -0.5784 N 0 0 0 0 0 0 9.0239 -0.6082 -1.1449 C 0 0 0 0 0 0 1.7207 -0.4092 -1.2642 N 0 0 1 0 0 0 -0.4237 0.2097 3.5176 H 0 0 0 0 0 0 -1.7441 -0.9047 3.7964 H 0 0 0 0 0 0 -0.2471 -1.5115 3.1392 H 0 0 0 0 0 0 -0.3830 1.0827 0.6997 H 0 0 0 0 0 0 1.2415 -1.4466 1.2165 H 0 0 0 0 0 0 1.4206 0.0754 2.0726 H 0 0 0 0 0 0 2.0379 1.2540 -0.0129 H 0 0 0 0 0 0 0.1578 -0.4346 -2.6454 H 0 0 0 0 0 0 0.2899 1.0643 -1.7364 H 0 0 0 0 0 0 -0.5167 -1.6700 -0.6059 H 0 0 0 0 0 0 -2.3069 -0.1824 -2.0022 H 0 0 0 0 0 0 -4.4583 0.3674 -1.4902 H 0 0 0 0 0 0 -5.0022 1.3307 1.3549 H 0 0 0 0 0 0 -6.7854 2.6647 0.3388 H 0 0 0 0 0 0 -6.4175 2.0419 -1.2509 H 0 0 0 0 0 0 -7.4790 0.4150 1.1137 H 0 0 0 0 0 0 -8.3788 0.8566 -0.3178 H 0 0 0 0 0 0 -7.5489 -1.4956 -0.4613 H 0 0 0 0 0 0 -6.8915 -0.5085 -1.7425 H 0 0 0 0 0 0 -5.4747 -1.3340 0.8312 H 0 0 0 0 0 0 3.5998 -0.2281 1.3123 H 0 0 0 0 0 0 4.2758 0.4546 -1.4643 H 0 0 0 0 0 0 4.3555 1.5661 -0.1030 H 0 0 0 0 0 0 6.0065 0.0547 1.0313 H 0 0 0 0 0 0 5.8941 -1.0779 -0.2948 H 0 0 0 0 0 0 6.8119 0.6480 -1.8670 H 0 0 0 0 0 0 6.9107 1.8032 -0.5525 H 0 0 0 0 0 0 8.6298 1.2028 1.4718 H 0 0 0 0 0 0 11.0110 -0.1937 1.2927 H 0 0 0 0 0 0 8.7203 -1.0270 -2.0938 H 0 0 0 0 0 0 2.3909 -0.1438 -1.9701 H 0 0 0 0 0 0 1 2 1 0 0 0 1 30 1 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 10 1 0 0 0 2 3 1 0 0 0 3 7 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 1 0 0 0 4 34 1 0 0 0 4 35 1 0 0 0 5 20 1 0 0 0 5 29 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 29 1 0 0 0 6 37 1 0 0 0 6 38 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 9 2 0 0 0 8 40 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 17 1 0 0 0 12 13 1 0 0 0 12 41 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 13 42 1 0 0 0 14 15 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 17 1 0 0 0 16 47 1 0 0 0 16 48 1 0 0 0 17 18 1 0 0 0 17 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 22 1 0 0 0 21 51 1 0 0 0 21 52 1 0 0 0 22 23 1 0 0 0 22 53 1 0 0 0 22 54 1 0 0 0 23 24 1 0 0 0 23 55 1 0 0 0 23 56 1 0 0 0 24 28 1 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 57 1 0 0 0 26 27 1 0 0 0 26 58 1 0 0 0 27 28 2 0 0 0 28 59 1 0 0 0 29 60 1 0 0 0 M END > ZINC03815530 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 3_S_2_7_4_33 > 5_S_29_20_4_36 > 7_S_3_6_8_39 > 13_S_19_12_14_42 > 17_R_18_12_16_49 > 18.8767 > 8.06141e-05 > 1 $$$$ ZINC03815561 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -0.9851 -1.9550 -2.6318 C 0 0 0 0 0 0 -1.3186 -1.1122 -1.4721 N 0 0 0 0 0 0 -0.2156 -0.5820 -0.7255 C 0 0 0 0 0 0 -0.4910 0.2272 0.3868 C 0 0 0 0 0 0 -1.8781 0.4920 0.7331 C 0 0 0 0 0 0 -2.8931 -0.0227 0.0113 C 0 0 0 0 0 0 -2.6282 -0.8751 -1.1580 C 0 0 0 0 0 0 -3.5521 -1.3529 -1.8223 O 0 0 0 0 0 0 -4.2815 0.2720 0.4005 C 0 0 0 0 0 0 -4.9676 -0.5934 1.2847 C 0 0 0 0 0 0 -6.3108 -0.3325 1.6187 C 0 0 0 0 0 0 -6.9760 0.7801 1.0687 C 0 0 0 0 0 0 -6.2968 1.6349 0.1794 C 0 0 0 0 0 0 -4.9535 1.3831 -0.1613 C 0 0 0 0 0 0 -4.1534 2.4558 -1.2568 Cl 0 0 0 0 0 0 -4.1850 -1.9698 1.9806 Cl 0 0 0 0 0 0 0.6037 0.7344 1.1022 C 0 0 0 0 0 0 1.8650 0.4591 0.7426 N 0 0 0 0 0 0 2.0179 -0.3107 -0.3189 C 0 0 0 0 0 0 1.0678 -0.8408 -1.0635 N 0 0 0 0 0 0 3.2929 -0.6091 -0.7124 N 0 0 0 0 0 0 4.5204 -0.0390 -0.1687 C 0 0 0 0 0 0 5.7808 -0.7601 -0.6701 C 0 0 0 0 0 0 7.0510 -0.1601 -0.0942 C 0 0 0 0 0 0 7.6957 -0.7488 1.0102 C 0 0 0 0 0 0 8.8642 -0.1459 1.5069 C 0 0 0 0 0 0 9.3398 1.0186 0.8811 C 0 0 0 0 0 0 8.6254 1.5318 -0.2149 C 0 0 0 0 0 0 7.5047 0.9580 -0.6952 N 0 0 0 0 0 0 -0.4054 -2.8185 -2.3051 H 0 0 0 0 0 0 -1.8433 -2.3346 -3.1869 H 0 0 0 0 0 0 -0.3736 -1.3893 -3.3352 H 0 0 0 0 0 0 -2.0749 1.1179 1.5921 H 0 0 0 0 0 0 -6.8319 -0.9932 2.2964 H 0 0 0 0 0 0 -8.0076 0.9747 1.3245 H 0 0 0 0 0 0 -6.8070 2.4857 -0.2487 H 0 0 0 0 0 0 0.4672 1.3639 1.9692 H 0 0 0 0 0 0 3.3421 -1.1460 -1.5625 H 0 0 0 0 0 0 4.4815 -0.0837 0.9206 H 0 0 0 0 0 0 4.5650 1.0179 -0.4353 H 0 0 0 0 0 0 5.8379 -0.7079 -1.7581 H 0 0 0 0 0 0 5.7383 -1.8183 -0.4109 H 0 0 0 0 0 0 7.3025 -1.6425 1.4724 H 0 0 0 0 0 0 9.3854 -0.5686 2.3533 H 0 0 0 0 0 0 10.2333 1.5126 1.2320 H 0 0 0 0 0 0 8.9620 2.4257 -0.7190 H 0 0 0 0 0 0 1 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 29 2 0 0 0 24 25 1 0 0 0 25 26 2 0 0 0 25 43 1 0 0 0 26 27 1 0 0 0 26 44 1 0 0 0 27 28 2 0 0 0 27 45 1 0 0 0 28 29 1 0 0 0 28 46 1 0 0 0 M END > ZINC03815561 > 8 > CORINA 3.44 0027 09.01.2008 > 1 > -122.579 > 6.78069e-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 > 9 > CORINA 3.44 0027 09.01.2008 > 1 > 1.89609 > 8.63965e-05 > 1 $$$$ ZINC03815555 3D Structure written by MMmdl. 52 55 0 0 1 0 999 V2000 -5.5146 2.1379 -2.1998 C 0 0 0 0 0 0 -4.5795 1.0723 -2.1157 O 0 0 0 0 0 0 -3.7389 1.0219 -1.0249 C 0 0 0 0 0 0 -2.8492 -0.0677 -0.9646 C 0 0 0 0 0 0 -1.9413 -0.2176 0.1034 C 0 0 0 0 0 0 -1.9434 0.7486 1.1313 C 0 0 0 0 0 0 -2.8159 1.8528 1.0993 C 0 0 0 0 0 0 -3.7160 1.9858 0.0133 C 0 0 0 0 0 0 -2.7215 2.7437 2.1461 O 0 0 0 0 0 0 -3.6370 3.8285 2.1942 C 0 0 0 0 0 0 -1.0132 -1.3647 0.1408 C 0 0 0 0 0 0 -1.5429 -2.6643 0.2701 C 0 0 0 0 0 0 -0.6702 -3.7623 0.3080 C 0 0 0 0 0 0 -1.1347 -5.0802 0.4405 C 0 0 0 0 0 0 -0.3162 -6.1462 0.4784 N 0 0 0 0 0 0 0.9975 -5.9266 0.3853 C 0 0 0 0 0 0 1.5561 -4.6572 0.2509 C 0 0 0 0 0 0 0.7117 -3.5401 0.2112 C 0 0 0 0 0 0 1.2146 -2.2992 0.0784 N 0 0 0 0 0 0 0.3987 -1.2221 0.0498 C 0 0 0 0 0 0 0.8589 0.1149 -0.1137 N 0 0 0 0 0 0 2.1004 0.6237 -0.0529 C 0 0 0 0 0 0 3.1140 -0.0176 0.2045 O 0 0 0 0 0 0 2.0909 1.9517 -0.2745 N 0 0 0 0 0 0 3.1859 2.8584 -0.3267 C 0 0 0 0 0 0 4.5272 2.4651 -0.5570 C 0 0 0 0 0 0 5.5515 3.4298 -0.6172 C 0 0 0 0 0 0 5.2489 4.7948 -0.4569 C 0 0 0 0 0 0 3.9175 5.1951 -0.2397 C 0 0 0 0 0 0 2.8919 4.2317 -0.1792 C 0 0 0 0 0 0 1.7627 -7.0138 0.4274 N 0 0 0 0 0 0 -6.2008 2.1346 -1.3519 H 0 0 0 0 0 0 -5.0131 3.1049 -2.2571 H 0 0 0 0 0 0 -6.1103 2.0225 -3.1053 H 0 0 0 0 0 0 -2.8657 -0.7976 -1.7617 H 0 0 0 0 0 0 -1.2654 0.6447 1.9675 H 0 0 0 0 0 0 -4.3883 2.8267 -0.0236 H 0 0 0 0 0 0 -4.6696 3.4785 2.2300 H 0 0 0 0 0 0 -3.4561 4.4115 3.0972 H 0 0 0 0 0 0 -3.5096 4.4958 1.3408 H 0 0 0 0 0 0 -2.6108 -2.8102 0.3444 H 0 0 0 0 0 0 -2.1911 -5.2913 0.5183 H 0 0 0 0 0 0 2.6186 -4.4951 0.1766 H 0 0 0 0 0 0 0.1129 0.7670 -0.2756 H 0 0 0 0 0 0 1.1909 2.3833 -0.3837 H 0 0 0 0 0 0 4.7957 1.4281 -0.6962 H 0 0 0 0 0 0 6.5713 3.1173 -0.7885 H 0 0 0 0 0 0 6.0373 5.5324 -0.5027 H 0 0 0 0 0 0 3.6828 6.2426 -0.1185 H 0 0 0 0 0 0 1.8772 4.5607 -0.0101 H 0 0 0 0 0 0 1.3306 -7.9155 0.5575 H 0 0 0 0 0 0 2.7687 -6.9743 0.4139 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 35 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 36 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 38 1 0 0 0 10 39 1 0 0 0 10 40 1 0 0 0 11 20 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 41 1 0 0 0 13 18 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 42 1 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 43 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 20 21 1 0 0 0 21 22 1 0 0 0 21 44 1 0 0 0 22 23 2 0 0 0 22 24 1 0 0 0 24 25 1 0 0 0 24 45 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 46 1 0 0 0 27 28 1 0 0 0 27 47 1 0 0 0 28 29 2 0 0 0 28 48 1 0 0 0 29 30 1 0 0 0 29 49 1 0 0 0 30 50 1 0 0 0 31 51 1 0 0 0 31 52 1 0 0 0 M END > ZINC03815555 > 10 > CORINA 3.44 0027 09.01.2008 > 1 > -107.202 > 0.000106332 > 1 $$$$ ZINC03815498 3D Structure written by MMmdl. 62 66 0 0 1 0 999 V2000 9.6382 0.5248 -0.6995 C 0 0 0 0 0 0 7.6030 -0.8189 -0.3108 C 0 0 0 0 0 0 6.3544 -0.9764 0.5750 C 0 0 0 0 0 0 5.5542 0.2495 0.6129 N 0 0 0 0 0 0 6.2966 1.4795 0.8974 C 0 0 0 0 0 0 7.5369 1.6192 -0.0013 C 0 0 0 0 0 0 4.1982 0.2186 0.5772 C 0 0 0 0 0 0 3.4684 1.2493 -0.0573 C 0 0 0 0 0 0 2.0616 1.2124 -0.1014 C 0 0 0 0 0 0 1.3556 0.1414 0.4818 C 0 0 0 0 0 0 2.0791 -0.8835 1.1271 C 0 0 0 0 0 0 3.4850 -0.8477 1.1702 C 0 0 0 0 0 0 0.0098 0.1445 0.4337 N 0 0 0 0 0 0 -0.9567 -0.8151 0.2608 C 0 0 0 0 0 0 -0.5942 -2.0824 0.1938 N 0 0 0 0 0 0 -1.5812 -2.9710 0.0145 C 0 0 0 0 0 0 -2.9218 -2.5733 -0.0977 C 0 0 0 0 0 0 -4.0111 -3.5129 -0.2936 C 0 0 0 0 0 0 -5.2732 -3.0724 -0.3991 C 0 0 0 0 0 0 -5.6196 -1.6547 -0.3245 C 0 0 0 0 0 0 -6.7955 -1.3067 -0.4350 O 0 0 0 0 0 0 -4.5893 -0.7650 -0.1317 N 0 0 0 0 0 0 -3.2098 -1.1974 -0.0169 C 0 0 0 0 0 0 -2.1797 -0.3350 0.1623 N 0 0 0 0 0 0 -4.8806 0.6972 -0.0377 C 0 0 0 0 0 0 -5.7526 1.0822 1.1839 C 0 0 0 0 0 0 -5.8991 2.6093 1.2932 C 0 0 0 0 0 0 -6.4626 3.2089 -0.0065 C 0 0 0 0 0 0 -5.6005 2.8287 -1.2224 C 0 0 0 0 0 0 -5.4521 1.3027 -1.3443 C 0 0 0 0 0 0 8.3728 0.3944 0.0600 N 0 3 0 0 0 0 9.4475 0.6553 -1.7664 H 0 0 0 0 0 0 10.2159 1.3832 -0.3526 H 0 0 0 0 0 0 10.2624 -0.3616 -0.5744 H 0 0 0 0 0 0 8.2285 -1.7086 -0.2187 H 0 0 0 0 0 0 7.3010 -0.7544 -1.3582 H 0 0 0 0 0 0 6.6373 -1.2438 1.5948 H 0 0 0 0 0 0 5.7605 -1.8091 0.1919 H 0 0 0 0 0 0 5.6690 2.3659 0.7968 H 0 0 0 0 0 0 6.5961 1.4577 1.9468 H 0 0 0 0 0 0 8.1167 2.4890 0.3126 H 0 0 0 0 0 0 7.2257 1.8026 -1.0317 H 0 0 0 0 0 0 3.9700 2.0735 -0.5399 H 0 0 0 0 0 0 1.5305 2.0100 -0.6007 H 0 0 0 0 0 0 1.5593 -1.7059 1.5973 H 0 0 0 0 0 0 3.9965 -1.6476 1.6832 H 0 0 0 0 0 0 -0.4061 1.0580 0.3607 H 0 0 0 0 0 0 -1.2972 -4.0116 -0.0407 H 0 0 0 0 0 0 -3.7850 -4.5684 -0.3521 H 0 0 0 0 0 0 -6.0745 -3.7833 -0.5448 H 0 0 0 0 0 0 -3.9518 1.2393 0.1217 H 0 0 0 0 0 0 -6.7484 0.6441 1.1147 H 0 0 0 0 0 0 -5.3076 0.6921 2.1000 H 0 0 0 0 0 0 -4.9301 3.0582 1.5149 H 0 0 0 0 0 0 -6.5523 2.8594 2.1302 H 0 0 0 0 0 0 -6.5255 4.2942 0.0808 H 0 0 0 0 0 0 -7.4833 2.8541 -0.1585 H 0 0 0 0 0 0 -4.6159 3.2893 -1.1325 H 0 0 0 0 0 0 -6.0463 3.2312 -2.1328 H 0 0 0 0 0 0 -4.7984 1.0657 -2.1845 H 0 0 0 0 0 0 -6.4273 0.8785 -1.5840 H 0 0 0 0 0 0 8.6136 0.2770 1.0342 H 0 0 0 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 5 1 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 5 40 1 0 0 0 6 31 1 0 0 0 6 41 1 0 0 0 6 42 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 43 1 0 0 0 9 10 1 0 0 0 9 44 1 0 0 0 10 11 2 0 0 0 10 13 1 0 0 0 11 12 1 0 0 0 11 45 1 0 0 0 12 46 1 0 0 0 13 14 1 0 0 0 13 47 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 48 1 0 0 0 17 23 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 49 1 0 0 0 19 20 1 0 0 0 19 50 1 0 0 0 20 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 30 1 0 0 0 25 26 1 0 0 0 25 51 1 0 0 0 26 27 1 0 0 0 26 52 1 0 0 0 26 53 1 0 0 0 27 28 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 29 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 30 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 30 61 1 0 0 0 31 62 1 0 0 0 M CHG 1 31 1 M END > ZINC03815498 > 11 > CORINA 3.44 0027 09.01.2008 > 1 > -32.4894 > 4.67656e-05 > 1 $$$$ ZINC04617837 3D Structure written by MMmdl. 58 62 0 0 1 0 999 V2000 -10.1277 -0.3064 0.2602 C 0 0 0 0 0 0 -9.1842 -1.1671 -0.3594 O 0 0 0 0 0 0 -7.8493 -0.8381 -0.2692 C 0 0 0 0 0 0 -6.9297 -1.7251 -0.8601 C 0 0 0 0 0 0 -5.5462 -1.4667 -0.8141 C 0 0 0 0 0 0 -5.0451 -0.3109 -0.1773 C 0 0 0 0 0 0 -5.9691 0.5778 0.4146 C 0 0 0 0 0 0 -7.3539 0.3225 0.3729 C 0 0 0 0 0 0 -3.5959 -0.0389 -0.1323 C 0 0 0 0 0 0 -2.6709 -1.0880 0.1284 C 0 0 0 0 0 0 -1.2775 -0.8545 0.1741 C 0 0 0 0 0 0 -0.8252 0.4572 -0.0460 C 0 0 0 0 0 0 -1.7154 1.4811 -0.3045 C 0 0 0 0 0 0 -3.1037 1.2731 -0.3538 C 0 0 0 0 0 0 -0.9859 2.6572 -0.4972 N 0 0 0 0 0 0 0.3351 2.4499 -0.3781 C 0 0 0 0 0 0 1.1736 3.3422 -0.5138 O 0 0 0 0 0 0 0.5161 1.0266 -0.0739 C 0 0 0 0 0 0 1.6663 0.3515 0.1361 C 0 0 0 0 0 0 3.0592 0.6900 0.1364 C 0 0 0 0 0 0 4.1571 -0.0971 0.3766 C 0 0 0 0 0 0 5.3138 0.7313 0.2235 C 0 0 0 0 0 0 4.8886 1.9895 -0.0821 C 0 0 0 0 0 0 3.5159 1.9583 -0.1379 N 0 0 0 0 0 0 5.7354 3.1856 -0.3405 C 0 0 0 0 0 0 7.1965 2.9134 0.0829 C 0 0 0 0 0 0 7.6671 1.4775 -0.2625 C 0 0 0 0 0 0 6.7713 0.3785 0.3587 C 0 0 0 0 0 0 4.1171 -1.5666 0.7374 C 0 0 0 0 0 0 3.6776 -2.4654 -0.4372 C 0 0 0 0 0 0 2.7715 -3.5943 0.0449 C 0 0 0 0 0 0 3.2657 -4.7408 0.0881 O 0 0 0 0 0 0 1.6015 -3.2881 0.3673 O 0 5 0 0 0 0 -9.9545 -0.2330 1.3347 H 0 0 0 0 0 0 -10.1054 0.6915 -0.1797 H 0 0 0 0 0 0 -11.1304 -0.7082 0.1149 H 0 0 0 0 0 0 -7.2894 -2.6155 -1.3541 H 0 0 0 0 0 0 -4.8641 -2.1631 -1.2806 H 0 0 0 0 0 0 -5.6126 1.4631 0.9198 H 0 0 0 0 0 0 -8.0138 1.0332 0.8449 H 0 0 0 0 0 0 -3.0254 -2.0937 0.3030 H 0 0 0 0 0 0 -0.5814 -1.6632 0.3671 H 0 0 0 0 0 0 -3.7770 2.0890 -0.5678 H 0 0 0 0 0 0 -1.4016 3.5471 -0.7108 H 0 0 0 0 0 0 1.5206 -0.7004 0.3412 H 0 0 0 0 0 0 2.8912 2.7341 -0.3499 H 0 0 0 0 0 0 5.7010 3.4150 -1.4059 H 0 0 0 0 0 0 5.3409 4.0563 0.1838 H 0 0 0 0 0 0 7.8606 3.6585 -0.3549 H 0 0 0 0 0 0 7.2687 3.0349 1.1643 H 0 0 0 0 0 0 7.6435 1.3659 -1.3472 H 0 0 0 0 0 0 8.7036 1.3259 0.0384 H 0 0 0 0 0 0 6.9592 -0.5874 -0.1114 H 0 0 0 0 0 0 6.9900 0.2669 1.4208 H 0 0 0 0 0 0 3.4358 -1.6740 1.5836 H 0 0 0 0 0 0 5.0919 -1.8898 1.0997 H 0 0 0 0 0 0 3.0953 -1.8974 -1.1617 H 0 0 0 0 0 0 4.5388 -2.8620 -0.9733 H 0 0 0 0 0 0 1 2 1 0 0 0 1 34 1 0 0 0 1 35 1 0 0 0 1 36 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 37 1 0 0 0 5 6 1 0 0 0 5 38 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 39 1 0 0 0 8 40 1 0 0 0 9 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 > ZINC04617837 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 3.85824 > 6.04036e-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 > 12 > CORINA 3.44 0027 09.01.2008 > 1 > 12.3358 > 7.32157e-05 > 1 $$$$