ZINC02046905 3D Structure written by MMmdl. 25 25 0 0 1 0 999 V2000 0.5361 2.7127 0.6323 C 0 0 0 0 0 0 0.8633 1.2870 0.2137 C 0 0 0 0 0 0 -0.0699 0.2990 0.0863 C 0 0 0 0 0 0 0.2852 -0.9806 -0.2981 N 0 0 0 0 0 0 1.5988 -1.3279 -0.5731 C 0 0 0 0 0 0 1.9015 -2.4642 -0.9127 O 0 0 0 0 0 0 2.5434 -0.3254 -0.4436 N 0 0 0 0 0 0 2.2754 0.9861 -0.0631 C 0 0 0 0 0 0 3.2057 1.7862 0.0155 O 0 0 0 0 0 0 -1.5610 0.5090 0.3504 C 0 0 0 0 0 0 -2.4583 -0.7291 0.1526 C 0 0 0 0 0 0 -3.9349 -0.4340 0.4369 C 0 0 0 0 0 0 -4.6731 -1.6177 0.2311 O 0 0 0 0 0 0 -0.5226 2.8752 0.8233 H 0 0 0 0 0 0 1.0826 2.9662 1.5412 H 0 0 0 0 0 0 0.8455 3.4080 -0.1487 H 0 0 0 0 0 0 -0.4004 -1.7164 -0.3942 H 0 0 0 0 0 0 3.5030 -0.5605 -0.6397 H 0 0 0 0 0 0 -1.9097 1.3085 -0.3048 H 0 0 0 0 0 0 -1.6742 0.8697 1.3738 H 0 0 0 0 0 0 -2.1287 -1.5342 0.8116 H 0 0 0 0 0 0 -2.3649 -1.0941 -0.8716 H 0 0 0 0 0 0 -4.0724 -0.0930 1.4643 H 0 0 0 0 0 0 -4.3094 0.3486 -0.2249 H 0 0 0 0 0 0 -5.5883 -1.4484 0.4037 H 0 0 0 0 0 0 1 2 1 0 0 0 1 14 1 0 0 0 1 15 1 0 0 0 1 16 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 17 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 18 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 19 1 0 0 0 10 20 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 25 1 0 0 0 M END > ZINC02046905 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -41.9013 > 0.000132994 > 1 $$$$ ZINC02046904 3D Structure written by MMmdl. 29 29 0 0 1 0 999 V2000 -0.6662 2.5752 0.2356 C 0 0 0 0 0 0 -1.1670 1.1621 -0.0237 C 0 0 0 0 0 0 -0.4596 0.2097 -0.6996 C 0 0 0 0 0 0 -0.9657 -1.0593 -0.9095 N 0 0 0 0 0 0 -2.2127 -1.4349 -0.4343 C 0 0 0 0 0 0 -2.6493 -2.5626 -0.6215 O 0 0 0 0 0 0 -2.9286 -0.4737 0.2564 N 0 0 0 0 0 0 -2.4976 0.8266 0.5039 C 0 0 0 0 0 0 -3.2328 1.5881 1.1287 O 0 0 0 0 0 0 0.9256 0.4182 -1.2995 C 0 0 0 0 0 0 2.0696 0.3081 -0.2668 C 0 0 0 0 0 0 3.4056 0.6951 -0.9371 C 0 0 0 0 0 0 4.3842 0.9165 0.0506 O 0 0 0 0 0 0 2.1245 -1.0941 0.3905 C 0 0 0 0 0 0 3.1009 -1.1414 1.4152 O 0 0 0 0 0 0 -1.3383 3.2978 -0.2282 H 0 0 0 0 0 0 -0.6533 2.7722 1.3081 H 0 0 0 0 0 0 0.3363 2.7596 -0.1439 H 0 0 0 0 0 0 -0.4708 -1.7650 -1.4342 H 0 0 0 0 0 0 -3.8383 -0.7283 0.6070 H 0 0 0 0 0 0 0.9469 1.3893 -1.7953 H 0 0 0 0 0 0 1.0942 -0.3062 -2.0977 H 0 0 0 0 0 0 1.8670 1.0395 0.5176 H 0 0 0 0 0 0 3.7426 -0.0893 -1.6161 H 0 0 0 0 0 0 3.3070 1.6102 -1.5225 H 0 0 0 0 0 0 4.2432 0.2458 0.7193 H 0 0 0 0 0 0 1.1649 -1.3461 0.8434 H 0 0 0 0 0 0 2.3418 -1.8630 -0.3524 H 0 0 0 0 0 0 3.0260 -1.9664 1.8769 H 0 0 0 0 0 0 1 2 1 0 0 0 1 16 1 0 0 0 1 17 1 0 0 0 1 18 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 19 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 14 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 24 1 0 0 0 12 25 1 0 0 0 13 26 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 M END > ZINC02046904 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > -31.1456 > 7.88209e-05 > 1 $$$$ ZINC00155696 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -3.2444 -0.2121 1.1408 C 0 0 0 0 0 0 -1.9656 -0.6002 1.3595 C 0 0 0 0 0 0 -0.9622 -0.4898 0.4041 N 0 0 0 0 0 0 -1.2674 0.1095 -0.8367 C 0 0 0 0 0 0 -0.4364 0.2929 -1.7208 O 0 0 0 0 0 0 -2.5840 0.4932 -1.0503 N 0 0 0 0 0 0 -3.6261 0.3709 -0.1383 C 0 0 0 0 0 0 -4.7553 0.7446 -0.4447 O 0 0 0 0 0 0 0.4612 -0.8778 0.7533 C 0 0 1 0 0 0 1.1358 -1.8029 -0.2753 C 0 0 0 0 0 0 2.2948 -0.9565 -0.7796 C 0 0 1 0 0 0 2.5374 0.0098 0.3872 C 0 0 2 0 0 0 1.2166 0.2849 0.8369 O 0 0 0 0 0 0 3.2148 1.3250 -0.0246 C 0 0 0 0 0 0 3.6920 2.0076 1.1211 O 0 0 0 0 0 0 3.4193 -1.7682 -1.0717 O 0 0 0 0 0 0 -3.9911 -0.3250 1.9134 H 0 0 0 0 0 0 -1.7344 -1.0115 2.3313 H 0 0 0 0 0 0 -2.8021 0.9136 -1.9383 H 0 0 0 0 0 0 0.4208 -1.3460 1.7379 H 0 0 0 0 0 0 1.4907 -2.6882 0.2539 H 0 0 0 0 0 0 0.4537 -2.1243 -1.0623 H 0 0 0 0 0 0 1.9997 -0.3986 -1.6690 H 0 0 0 0 0 0 3.0960 -0.4942 1.1789 H 0 0 0 0 0 0 4.0668 1.1141 -0.6724 H 0 0 0 0 0 0 2.5249 1.9546 -0.5886 H 0 0 0 0 0 0 4.0090 2.8580 0.8580 H 0 0 0 0 0 0 3.2474 -2.2535 -1.8656 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC00155696 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_13_3_10_20 > 11_S_16_12_10_23 > 12_R_13_11_14_24 > -4.75772 > 0.000114723 > 1 $$$$ ZINC03792179 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -3.1750 -0.6473 0.9382 C 0 0 0 0 0 0 -1.8818 -1.0471 0.9802 C 0 0 0 0 0 0 -0.8760 -0.4539 0.2261 N 0 0 0 0 0 0 -1.1994 0.6527 -0.5881 C 0 0 0 0 0 0 -0.3708 1.2706 -1.2486 O 0 0 0 0 0 0 -2.5299 1.0456 -0.6273 N 0 0 0 0 0 0 -3.5724 0.4646 0.0856 C 0 0 0 0 0 0 -4.7143 0.9006 -0.0337 O 0 0 0 0 0 0 0.5556 -0.9267 0.3707 C 0 0 1 0 0 0 1.2138 -1.3671 -0.9369 C 0 0 0 0 0 0 2.6709 -1.1705 -0.5787 C 0 0 1 0 0 0 2.6515 0.0412 0.3691 C 0 0 2 0 0 0 1.3197 0.1162 0.8855 O 0 0 0 0 0 0 2.9353 1.3717 -0.3440 C 0 0 0 0 0 0 2.9911 2.3902 0.6301 O 0 0 0 0 0 0 3.0978 -2.2492 0.0814 F 0 0 0 0 0 0 -3.9227 -1.1459 1.5380 H 0 0 0 0 0 0 -1.6422 -1.8712 1.6365 H 0 0 0 0 0 0 -2.7595 1.8316 -1.2129 H 0 0 0 0 0 0 0.5483 -1.7369 1.1024 H 0 0 0 0 0 0 0.9506 -2.3949 -1.1867 H 0 0 0 0 0 0 0.9395 -0.7206 -1.7675 H 0 0 0 0 0 0 3.3192 -1.0397 -1.4457 H 0 0 0 0 0 0 3.3657 -0.1050 1.1814 H 0 0 0 0 0 0 3.8951 1.3339 -0.8604 H 0 0 0 0 0 0 2.1746 1.6035 -1.0894 H 0 0 0 0 0 0 2.1594 2.3752 1.0868 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC03792179 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_13_3_10_20 > 11_S_16_12_10_23 > 12_R_13_11_14_24 > -16.8496 > 0.000156221 > 1 $$$$ ZINC03834165 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 -4.3260 -1.4389 0.4841 C 0 0 0 0 0 0 -3.0668 -0.6430 0.1899 C 0 0 0 0 0 0 -1.8244 -1.1887 0.2267 C 0 0 0 0 0 0 -0.6601 -0.4804 -0.0425 N 0 0 0 0 0 0 -0.7537 0.8993 -0.3181 C 0 0 0 0 0 0 0.2157 1.6221 -0.5189 O 0 0 0 0 0 0 -2.0245 1.4502 -0.3632 N 0 0 0 0 0 0 -3.2150 0.7753 -0.1347 C 0 0 0 0 0 0 -4.2808 1.3836 -0.2096 O 0 0 0 0 0 0 0.6873 -1.1663 0.0776 C 0 0 1 0 0 0 1.5772 -1.0831 -1.1666 C 0 0 0 0 0 0 2.9341 -1.2753 -0.5213 C 0 0 2 0 0 0 2.7867 -0.5071 0.8113 C 0 0 2 0 0 0 1.3981 -0.6040 1.1404 O 0 0 0 0 0 0 3.1550 0.9232 0.7883 C 0 0 0 0 0 0 3.4347 2.1117 0.7753 C 0 0 0 0 0 0 3.9843 -0.8575 -1.3781 O 0 0 0 0 0 0 -4.9965 -1.4102 -0.3757 H 0 0 0 0 0 0 -4.1097 -2.4818 0.7128 H 0 0 0 0 0 0 -4.8518 -1.0052 1.3356 H 0 0 0 0 0 0 -1.7479 -2.2355 0.4811 H 0 0 0 0 0 0 -2.0868 2.4332 -0.5683 H 0 0 0 0 0 0 0.4810 -2.2059 0.3347 H 0 0 0 0 0 0 1.3176 -1.8530 -1.8925 H 0 0 0 0 0 0 1.5137 -0.1081 -1.6457 H 0 0 0 0 0 0 3.0744 -2.3342 -0.2974 H 0 0 0 0 0 0 3.3848 -0.9752 1.5936 H 0 0 0 0 0 0 3.6455 3.1567 0.7499 H 0 0 0 0 0 0 4.7600 -0.6995 -0.8600 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 3 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03834165 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_4_11_23 > 12_R_17_13_11_26 > 13_R_14_12_15_27 > -13.8823 > 0.000129569 > 1 $$$$ ZINC03834164 3D Structure written by MMmdl. 29 30 0 0 1 0 999 V2000 2.3683 1.5274 0.8141 C 0 0 0 0 0 0 1.1358 1.0968 0.4545 C 0 0 0 0 0 0 0.9290 -0.0689 -0.2687 N 0 0 0 0 0 0 2.0279 -0.8696 -0.6241 C 0 0 0 0 0 0 1.9097 -1.9269 -1.2380 O 0 0 0 0 0 0 3.2863 -0.4139 -0.2558 N 0 0 0 0 0 0 3.5507 0.7549 0.4520 C 0 0 0 0 0 0 4.7107 1.0576 0.7215 O 0 0 0 0 0 0 -0.4566 -0.5555 -0.6181 C 0 0 1 0 0 0 -1.0874 -1.4257 0.4977 C 0 0 2 0 0 0 -2.3316 -0.6305 0.8703 C 0 0 1 0 0 0 -2.6003 0.1953 -0.3939 C 0 0 2 0 0 0 -1.2845 0.5523 -0.7915 O 0 0 0 0 0 0 -3.4091 1.4797 -0.1503 C 0 0 0 0 0 0 -3.9491 1.9411 -1.3722 O 0 0 0 0 0 0 -3.3780 -1.5283 1.2021 O 0 0 0 0 0 0 -0.3054 -1.6081 1.6680 O 0 0 0 0 0 0 2.4857 2.4424 1.3756 H 0 0 0 0 0 0 0.2859 1.6907 0.7550 H 0 0 0 0 0 0 4.0751 -0.9840 -0.5107 H 0 0 0 0 0 0 -0.3835 -1.0790 -1.5749 H 0 0 0 0 0 0 -1.3383 -2.3926 0.0576 H 0 0 0 0 0 0 -2.1207 0.0433 1.7036 H 0 0 0 0 0 0 -3.0618 -0.4315 -1.1605 H 0 0 0 0 0 0 -4.2399 1.2831 0.5282 H 0 0 0 0 0 0 -2.7880 2.2493 0.3107 H 0 0 0 0 0 0 -4.2690 2.8240 -1.2596 H 0 0 0 0 0 0 -4.1651 -1.0378 1.3881 H 0 0 0 0 0 0 -0.8036 -2.1663 2.2455 H 0 0 0 0 0 0 1 7 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 19 1 0 0 0 3 4 1 0 0 0 3 9 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 17 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 17 29 1 0 0 0 M END > ZINC03834164 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_13_3_10_21 > 10_S_17_9_11_22 > 11_R_16_10_12_23 > 12_R_13_11_14_24 > 5.92515 > 0.000113006 > 1 $$$$ ZINC03834171 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.2929 -0.1655 0.3252 C 0 0 0 0 0 0 1.6350 -0.2695 0.1800 C 0 0 0 0 0 0 2.4546 0.9190 -0.0350 C 0 0 0 0 0 0 3.6743 0.9377 -0.1830 O 0 0 0 0 0 0 1.7374 2.1117 -0.0692 N 0 0 0 0 0 0 0.3627 2.2349 0.0792 C 0 0 0 0 0 0 -0.1665 3.3402 0.0270 O 0 0 0 0 0 0 -0.3760 1.0528 0.2778 N 0 0 0 0 0 0 -1.8733 1.1692 0.4554 C 0 0 1 0 0 0 -2.5586 1.3343 -0.9059 C 0 0 0 0 0 0 -2.9758 -0.0860 -1.2078 C 0 0 1 0 0 0 -3.3552 -0.5939 0.1809 C 0 0 2 0 0 0 -2.3498 -0.0209 1.0155 O 0 0 0 0 0 0 -3.3507 -2.1256 0.3039 C 0 0 0 0 0 0 -4.0182 -2.5146 1.4886 O 0 0 0 0 0 0 -3.9871 -0.1315 -2.0754 F 0 0 0 0 0 0 2.3948 -2.0969 0.2720 Br 0 0 0 0 0 0 -0.2573 -1.0797 0.4846 H 0 0 0 0 0 0 2.2658 2.9570 -0.2118 H 0 0 0 0 0 0 -2.0352 2.0064 1.1399 H 0 0 0 0 0 0 -3.4322 1.9744 -0.7766 H 0 0 0 0 0 0 -1.9058 1.7780 -1.6580 H 0 0 0 0 0 0 -2.1394 -0.6508 -1.6215 H 0 0 0 0 0 0 -4.3280 -0.1837 0.4600 H 0 0 0 0 0 0 -3.8807 -2.5666 -0.5418 H 0 0 0 0 0 0 -2.3336 -2.5186 0.2911 H 0 0 0 0 0 0 -3.9674 -3.4543 1.5804 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC03834171 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_13_8_10_20 > 11_S_16_12_10_23 > 12_R_13_11_14_24 > -8.30292 > 0.000128521 > 1 $$$$ ZINC03792176 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.1688 0.0783 0.3897 C 0 0 0 0 0 0 1.1772 0.1401 0.2634 C 0 0 0 0 0 0 1.8468 1.4080 -0.0054 C 0 0 0 0 0 0 3.0569 1.5722 -0.1422 O 0 0 0 0 0 0 0.9860 2.4970 -0.1079 N 0 0 0 0 0 0 -0.3958 2.4530 0.0203 C 0 0 0 0 0 0 -1.0584 3.4794 -0.0917 O 0 0 0 0 0 0 -0.9843 1.1980 0.2700 N 0 0 0 0 0 0 -2.4875 1.1351 0.4265 C 0 0 1 0 0 0 -3.1668 1.1687 -0.9474 C 0 0 0 0 0 0 -3.3823 -0.3027 -1.2117 C 0 0 1 0 0 0 -3.7206 -0.8162 0.1856 C 0 0 2 0 0 0 -2.8244 -0.0857 1.0219 O 0 0 0 0 0 0 -3.5103 -2.3286 0.3576 C 0 0 0 0 0 0 -4.1463 -2.7718 1.5407 O 0 0 0 0 0 0 -4.3589 -0.5101 -2.0955 F 0 0 0 0 0 0 2.3477 -1.6645 0.4655 I 0 0 0 0 0 0 -0.5994 -0.8895 0.5937 H 0 0 0 0 0 0 1.4058 3.3943 -0.2878 H 0 0 0 0 0 0 -2.7596 1.9692 1.0790 H 0 0 0 0 0 0 -4.1210 1.6874 -0.8478 H 0 0 0 0 0 0 -2.5682 1.6758 -1.7044 H 0 0 0 0 0 0 -2.4681 -0.7605 -1.5919 H 0 0 0 0 0 0 -4.7468 -0.5357 0.4319 H 0 0 0 0 0 0 -3.9552 -2.8621 -0.4838 H 0 0 0 0 0 0 -2.4492 -2.5790 0.3768 H 0 0 0 0 0 0 -3.9747 -3.6938 1.6600 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC03792176 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_13_8_10_20 > 11_S_16_12_10_23 > 12_R_13_11_14_24 > -10.2026 > 0.000159615 > 1 $$$$ ZINC01851238 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 0.7208 -0.6011 0.1872 C 0 0 0 0 0 0 2.0147 -0.9476 -0.0188 C 0 0 0 0 0 0 3.0315 0.0955 -0.1575 C 0 0 0 0 0 0 4.2321 -0.0857 -0.3503 O 0 0 0 0 0 0 2.5489 1.3974 -0.0581 N 0 0 0 0 0 0 1.2265 1.7570 0.1534 C 0 0 0 0 0 0 0.9112 2.9404 0.2188 O 0 0 0 0 0 0 0.2874 0.7173 0.2757 N 0 0 0 0 0 0 -1.1582 1.0867 0.5206 C 0 0 1 0 0 0 -1.8340 1.4902 -0.7949 C 0 0 0 0 0 0 -2.5254 0.2051 -1.1866 C 0 0 1 0 0 0 -2.9544 -0.3378 0.1742 C 0 0 2 0 0 0 -1.8309 -0.0413 1.0019 O 0 0 0 0 0 0 -3.2431 -1.8470 0.1773 C 0 0 0 0 0 0 -3.9365 -2.2007 1.3582 O 0 0 0 0 0 0 -3.5516 0.4255 -2.0087 F 0 0 0 0 0 0 2.4679 -2.6114 -0.1230 Cl 0 0 0 0 0 0 0.0106 -1.4076 0.2849 H 0 0 0 0 0 0 3.2232 2.1401 -0.1461 H 0 0 0 0 0 0 -1.1485 1.8770 1.2764 H 0 0 0 0 0 0 -2.5640 2.2720 -0.5816 H 0 0 0 0 0 0 -1.1276 1.8621 -1.5374 H 0 0 0 0 0 0 -1.8260 -0.4709 -1.6802 H 0 0 0 0 0 0 -3.8198 0.2253 0.5295 H 0 0 0 0 0 0 -3.8744 -2.1053 -0.6744 H 0 0 0 0 0 0 -2.3223 -2.4241 0.0868 H 0 0 0 0 0 0 -4.0650 -3.1373 1.3752 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 M END > ZINC01851238 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_13_8_10_20 > 11_S_16_12_10_23 > 12_R_13_11_14_24 > -6.6498 > 0.000194384 > 1 $$$$ ZINC00025672 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 4.2821 0.4263 1.6976 C 0 0 0 0 0 0 3.1137 0.2290 0.7481 C 0 0 0 0 0 0 1.8566 0.6581 1.0278 C 0 0 0 0 0 0 0.7753 0.4888 0.1729 N 0 0 0 0 0 0 0.9634 -0.2237 -1.0285 C 0 0 0 0 0 0 0.0573 -0.4670 -1.8198 O 0 0 0 0 0 0 2.2497 -0.6516 -1.3156 N 0 0 0 0 0 0 3.3666 -0.4703 -0.5115 C 0 0 0 0 0 0 4.4573 -0.8950 -0.8872 O 0 0 0 0 0 0 -0.6073 0.9392 0.6023 C 0 0 1 0 0 0 -1.3508 1.7865 -0.4459 C 0 0 0 0 0 0 -2.5618 0.9270 -0.7757 C 0 0 1 0 0 0 -2.7215 0.0726 0.4886 C 0 0 2 0 0 0 -1.3725 -0.1931 0.8518 O 0 0 0 0 0 0 -3.4517 -1.2576 0.2523 C 0 0 0 0 0 0 -3.8451 -1.8251 1.4890 O 0 0 0 0 0 0 -3.6933 1.7366 -1.0459 O 0 0 0 0 0 0 4.6952 -0.5405 1.9878 H 0 0 0 0 0 0 5.0718 0.9965 1.2072 H 0 0 0 0 0 0 3.9907 0.9571 2.6033 H 0 0 0 0 0 0 1.6963 1.1551 1.9734 H 0 0 0 0 0 0 2.3863 -1.1527 -2.1772 H 0 0 0 0 0 0 -0.4781 1.4914 1.5341 H 0 0 0 0 0 0 -1.6453 2.7229 0.0295 H 0 0 0 0 0 0 -0.7319 2.0213 -1.3118 H 0 0 0 0 0 0 -2.3516 0.2865 -1.6330 H 0 0 0 0 0 0 -3.2040 0.6568 1.2752 H 0 0 0 0 0 0 -4.3502 -1.0848 -0.3418 H 0 0 0 0 0 0 -2.8204 -1.9505 -0.3060 H 0 0 0 0 0 0 -4.1915 -2.6897 1.3298 H 0 0 0 0 0 0 -3.5797 2.1471 -1.8909 H 0 0 0 0 0 0 1 2 1 0 0 0 1 18 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 21 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 8 9 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 24 1 0 0 0 11 25 1 0 0 0 12 13 1 0 0 0 12 17 1 0 0 0 12 26 1 0 0 0 13 14 1 0 0 0 13 15 1 0 0 0 13 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC00025672 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10_R_14_4_11_23 > 12_S_17_13_11_26 > 13_R_14_12_15_27 > -12.5649 > 8.69269e-05 > 1 $$$$ ZINC03834173 3D Structure written by MMmdl. 28 29 0 0 1 0 999 V2000 -0.2023 0.2702 0.5863 C 0 0 0 0 0 0 1.1510 0.2767 0.5822 C 0 0 0 0 0 0 1.8928 1.4299 0.0838 C 0 0 0 0 0 0 3.1159 1.5349 0.0294 O 0 0 0 0 0 0 1.0895 2.4766 -0.3596 N 0 0 0 0 0 0 -0.2987 2.4886 -0.3606 C 0 0 0 0 0 0 -0.9070 3.4688 -0.7782 O 0 0 0 0 0 0 -0.9577 1.3404 0.1196 N 0 0 0 0 0 0 -2.4711 1.3451 0.1444 C 0 0 1 0 0 0 -3.0315 1.1049 -1.2631 C 0 0 0 0 0 0 -3.2789 -0.3873 -1.2474 C 0 0 1 0 0 0 -3.7486 -0.5956 0.1962 C 0 0 2 0 0 0 -2.9103 0.2857 0.9432 O 0 0 0 0 0 0 -3.5821 -2.0377 0.7013 C 0 0 0 0 0 0 -4.2791 -2.2106 1.9210 O 0 0 0 0 0 0 -4.2521 -0.7559 -2.2084 O 0 0 0 0 0 0 2.2247 -1.4431 1.3282 I 0 0 0 0 0 0 -0.6877 -0.6112 0.9758 H 0 0 0 0 0 0 1.5604 3.2973 -0.7039 H 0 0 0 0 0 0 -2.7615 2.3041 0.5819 H 0 0 0 0 0 0 -3.9693 1.6558 -1.3497 H 0 0 0 0 0 0 -2.3542 1.4397 -2.0488 H 0 0 0 0 0 0 -2.3439 -0.9219 -1.4249 H 0 0 0 0 0 0 -4.7847 -0.2650 0.2951 H 0 0 0 0 0 0 -4.0025 -2.7305 -0.0293 H 0 0 0 0 0 0 -2.5297 -2.2943 0.8233 H 0 0 0 0 0 0 -4.1760 -3.1037 2.2126 H 0 0 0 0 0 0 -3.9165 -0.5800 -3.0756 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 18 1 0 0 0 2 3 1 0 0 0 2 17 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 19 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 13 1 0 0 0 9 10 1 0 0 0 9 20 1 0 0 0 10 11 1 0 0 0 10 21 1 0 0 0 10 22 1 0 0 0 11 12 1 0 0 0 11 16 1 0 0 0 11 23 1 0 0 0 12 13 1 0 0 0 12 14 1 0 0 0 12 24 1 0 0 0 14 15 1 0 0 0 14 25 1 0 0 0 14 26 1 0 0 0 15 27 1 0 0 0 16 28 1 0 0 0 M END > ZINC03834173 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 9_R_13_8_10_20 > 11_S_16_12_10_23 > 12_R_13_11_14_24 > 0.129846 > 0.000101002 > 1 $$$$ ZINC01530555 3D Structure written by MMmdl. 27 28 0 0 1 0 999 V2000 -0.5304 -1.5537 0.0156 C 0 0 0 0 0 0 0.6325 -2.1380 -0.0787 N 0 0 0 0 0 0 1.5496 -1.0879 -0.0625 C 0 0 0 0 0 0 2.9861 -1.0848 -0.1328 C 0 0 0 0 0 0 3.7680 -2.0289 -0.2300 O 0 0 0 0 0 0 3.5192 0.2039 -0.0785 N 0 0 0 0 0 0 2.7580 1.3592 0.0308 C 0 0 0 0 0 0 1.4422 1.3671 0.0942 N 0 0 0 0 0 0 0.8840 0.1170 0.0426 C 0 0 0 0 0 0 -0.4590 -0.1841 0.0877 N 0 0 0 0 0 0 -1.5223 0.7908 0.2052 C 0 0 0 0 0 0 -2.7131 0.1758 -0.1660 O 0 0 0 0 0 0 -3.8037 1.0791 -0.2565 C 0 0 0 0 0 0 -5.0847 0.2695 -0.4878 C 0 0 0 0 0 0 -5.5704 -0.2050 0.7522 O 0 0 0 0 0 0 3.3873 2.5349 0.0751 N 0 0 0 0 0 0 -1.4651 -2.0994 0.0334 H 0 0 0 0 0 0 4.5231 0.2130 -0.1262 H 0 0 0 0 0 0 -1.5637 1.1354 1.2403 H 0 0 0 0 0 0 -1.2897 1.6312 -0.4529 H 0 0 0 0 0 0 -3.8935 1.7006 0.6367 H 0 0 0 0 0 0 -3.6348 1.7466 -1.1029 H 0 0 0 0 0 0 -5.8521 0.9035 -0.9336 H 0 0 0 0 0 0 -4.9048 -0.5570 -1.1770 H 0 0 0 0 0 0 -6.2601 -0.8317 0.5925 H 0 0 0 0 0 0 4.3902 2.6205 0.0345 H 0 0 0 0 0 0 2.8168 3.3637 0.1575 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 2 0 0 0 1 17 1 0 0 0 2 3 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 18 1 0 0 0 7 8 2 0 0 0 7 16 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 19 1 0 0 0 11 20 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 21 1 0 0 0 13 22 1 0 0 0 14 15 1 0 0 0 14 23 1 0 0 0 14 24 1 0 0 0 15 25 1 0 0 0 16 26 1 0 0 0 16 27 1 0 0 0 M END > ZINC01530555 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -22.8476 > 6.611e-05 > 1 $$$$ ZINC00001899 3D Structure written by MMmdl. 33 34 0 0 1 0 999 V2000 -0.8169 -2.3804 -0.3254 C 0 0 0 0 0 0 -2.0802 -2.4012 -0.0038 N 0 0 0 0 0 0 -2.4480 -1.0568 0.0333 C 0 0 0 0 0 0 -3.7074 -0.4321 0.3316 C 0 0 0 0 0 0 -4.7836 -0.9464 0.6283 O 0 0 0 0 0 0 -3.6429 0.9595 0.2587 N 0 0 0 0 0 0 -2.4970 1.6718 -0.0652 C 0 0 0 0 0 0 -1.3392 1.1096 -0.3411 N 0 0 0 0 0 0 -1.3652 -0.2598 -0.2796 C 0 0 0 0 0 0 -0.3119 -1.1176 -0.5161 N 0 0 0 0 0 0 1.0354 -0.7192 -0.8791 C 0 0 0 0 0 0 1.9100 -0.5114 0.3705 C 0 0 0 0 0 0 3.3592 -0.0676 0.0651 C 0 0 0 0 0 0 3.4096 1.4154 -0.3635 C 0 0 0 0 0 0 4.6921 1.7399 -0.8624 O 0 0 0 0 0 0 4.2751 -0.3155 1.2836 C 0 0 0 0 0 0 4.4061 -1.7009 1.5424 O 0 0 0 0 0 0 -2.5634 3.0036 -0.1023 N 0 0 0 0 0 0 -0.2257 -3.2801 -0.4289 H 0 0 0 0 0 0 -4.5208 1.4034 0.4670 H 0 0 0 0 0 0 1.4636 -1.4916 -1.5191 H 0 0 0 0 0 0 0.9742 0.1842 -1.4856 H 0 0 0 0 0 0 1.4401 0.2120 1.0386 H 0 0 0 0 0 0 1.9251 -1.4511 0.9240 H 0 0 0 0 0 0 3.7315 -0.6696 -0.7653 H 0 0 0 0 0 0 2.6857 1.6237 -1.1508 H 0 0 0 0 0 0 3.1631 2.0686 0.4751 H 0 0 0 0 0 0 4.6944 2.6430 -1.1462 H 0 0 0 0 0 0 5.2715 0.0946 1.1108 H 0 0 0 0 0 0 3.8789 0.1823 2.1697 H 0 0 0 0 0 0 4.9191 -2.0882 0.8485 H 0 0 0 0 0 0 -3.4075 3.5163 0.0970 H 0 0 0 0 0 0 -1.7202 3.5033 -0.3447 H 0 0 0 0 0 0 1 10 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 9 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 7 8 2 0 0 0 7 18 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 11 22 1 0 0 0 12 13 1 0 0 0 12 23 1 0 0 0 12 24 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 28 1 0 0 0 16 17 1 0 0 0 16 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 18 32 1 0 0 0 18 33 1 0 0 0 M END > ZINC00001899 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -13.0989 > 0.000127357 > 1 $$$$ ZINC00001505 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 -0.0155 -2.1982 -0.0825 C 0 0 0 0 0 0 -1.1213 -2.3045 0.5995 N 0 0 0 0 0 0 -1.7164 -1.0478 0.4957 C 0 0 0 0 0 0 -0.9217 -0.2126 -0.2635 C 0 0 0 0 0 0 0.1794 -0.9559 -0.6330 N 0 0 0 0 0 0 1.2907 -0.4882 -1.4422 C 0 0 0 0 0 0 2.4621 -0.5475 -0.6837 O 0 0 0 0 0 0 2.5628 0.3326 0.4411 C 0 0 0 0 0 0 3.8752 -0.0267 1.1587 C 0 0 0 0 0 0 4.9671 0.1882 0.2839 O 0 0 0 0 0 0 2.4139 1.8330 0.0909 C 0 0 0 0 0 0 3.3900 2.2101 -0.8575 O 0 0 0 0 0 0 -1.1703 1.0962 -0.5792 N 0 0 0 0 0 0 -2.3020 1.5551 -0.0862 C 0 0 0 0 0 0 -3.1692 0.7966 0.6873 N 0 0 0 0 0 0 -2.9492 -0.5375 1.0329 C 0 0 0 0 0 0 -3.7922 -1.1014 1.7276 O 0 0 0 0 0 0 -2.6225 2.8230 -0.3500 N 0 0 0 0 0 0 0.6861 -3.0149 -0.1916 H 0 0 0 0 0 0 1.0946 0.5049 -1.8494 H 0 0 0 0 0 0 1.3955 -1.1658 -2.2899 H 0 0 0 0 0 0 1.7607 0.0896 1.1399 H 0 0 0 0 0 0 4.0027 0.5791 2.0569 H 0 0 0 0 0 0 3.8632 -1.0710 1.4739 H 0 0 0 0 0 0 4.8181 -0.3660 -0.4730 H 0 0 0 0 0 0 1.4184 2.0790 -0.2767 H 0 0 0 0 0 0 2.5572 2.4317 0.9913 H 0 0 0 0 0 0 4.2086 1.8080 -0.5731 H 0 0 0 0 0 0 -4.0307 1.1601 1.0572 H 0 0 0 0 0 0 -1.9835 3.3546 -0.9243 H 0 0 0 0 0 0 -3.4713 3.2543 -0.0204 H 0 0 0 0 0 0 1 5 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 3 4 2 0 0 0 3 16 1 0 0 0 4 5 1 0 0 0 4 13 1 0 0 0 5 6 1 0 0 0 6 7 1 0 0 0 6 20 1 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 8 9 1 0 0 0 8 11 1 0 0 0 8 22 1 0 0 0 9 10 1 0 0 0 9 23 1 0 0 0 9 24 1 0 0 0 10 25 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 11 27 1 0 0 0 12 28 1 0 0 0 13 14 2 0 0 0 14 15 1 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 16 17 2 0 0 0 18 30 1 0 0 0 18 31 1 0 0 0 M END > ZINC00001505 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > -20.6841 > 7.9081e-05 > 1 $$$$ ZINC03834174 3D Structure written by MMmdl. 34 36 0 0 1 0 999 V2000 4.6459 -1.3777 -0.3621 C 0 0 0 0 0 0 3.3610 -0.5886 -0.1779 C 0 0 0 0 0 0 2.1296 -1.1479 -0.2937 C 0 0 0 0 0 0 0.9437 -0.4438 -0.1278 N 0 0 0 0 0 0 1.0033 0.9324 0.1930 C 0 0 0 0 0 0 0.0144 1.6393 0.3718 O 0 0 0 0 0 0 2.2634 1.4973 0.3070 N 0 0 0 0 0 0 3.4718 0.8345 0.1416 C 0 0 0 0 0 0 4.5226 1.4575 0.2690 O 0 0 0 0 0 0 -0.3572 -1.0801 -0.2438 C 0 0 1 0 0 0 -1.0677 -1.2952 1.1142 C 0 0 0 0 0 0 -2.3122 -0.3871 1.1027 C 0 0 1 0 0 0 -2.5918 -0.0441 -0.3488 C 0 0 1 0 0 0 -1.3882 -0.4428 -1.1580 C 0 0 2 0 0 0 -2.7213 -1.1095 -1.4127 C 0 0 0 0 0 0 -3.2742 1.3008 -0.5384 C 0 0 0 0 0 0 -4.6061 1.2310 -0.0601 O 0 0 0 0 0 0 -3.4377 -1.0255 1.6618 O 0 0 0 0 0 0 5.2370 -0.9495 -1.1726 H 0 0 0 0 0 0 5.2451 -1.3372 0.5485 H 0 0 0 0 0 0 4.4558 -2.4248 -0.5968 H 0 0 0 0 0 0 2.0753 -2.2016 -0.5254 H 0 0 0 0 0 0 2.3083 2.4763 0.5357 H 0 0 0 0 0 0 -0.1473 -2.0607 -0.6727 H 0 0 0 0 0 0 -0.4280 -1.0937 1.9741 H 0 0 0 0 0 0 -1.3767 -2.3389 1.1914 H 0 0 0 0 0 0 -2.1033 0.5303 1.6554 H 0 0 0 0 0 0 -1.0201 0.2333 -1.9276 H 0 0 0 0 0 0 -3.2544 -0.8461 -2.3235 H 0 0 0 0 0 0 -2.8611 -2.1343 -1.0741 H 0 0 0 0 0 0 -2.7199 2.0779 -0.0094 H 0 0 0 0 0 0 -3.2778 1.5671 -1.5961 H 0 0 0 0 0 0 -5.0270 2.0651 -0.2133 H 0 0 0 0 0 0 -4.1906 -0.5125 1.3842 H 0 0 0 0 0 0 1 2 1 0 0 0 1 19 1 0 0 0 1 20 1 0 0 0 1 21 1 0 0 0 2 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 4 10 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 23 1 0 0 0 8 9 2 0 0 0 10 14 1 0 0 0 10 11 1 0 0 0 10 24 1 0 0 0 11 12 1 0 0 0 11 25 1 0 0 0 11 26 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 12 27 1 0 0 0 13 15 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 16 32 1 0 0 0 17 33 1 0 0 0 18 34 1 0 0 0 M END > ZINC03834174 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 10_S_4_14_11_24 > 12_S_18_13_11_27 > 13_R_12_16_14_15 > 14_S_10_13_15_28 > 5.86146 > 0.000107903 > 1 $$$$ ZINC03805724 3D Structure written by MMmdl. 31 32 0 0 1 0 999 V2000 0.1991 0.5207 0.2759 C 0 0 0 0 0 0 1.4199 0.8816 -0.1815 C 0 0 0 0 0 0 1.7673 2.2852 -0.3628 C 0 0 0 0 0 0 2.8424 2.7169 -0.7695 O 0 0 0 0 0 0 0.7479 3.1710 -0.0332 N 0 0 0 0 0 0 -0.5126 2.8240 0.4341 C 0 0 0 0 0 0 -1.3242 3.7141 0.6736 O 0 0 0 0 0 0 -0.7907 1.4438 0.6010 N 0 0 0 0 0 0 -2.1223 1.0834 1.0771 C 0 0 1 0 0 0 -3.1855 1.1176 -0.0387 C 0 0 0 0 0 0 -3.1682 -0.1679 -0.8788 C 0 0 1 0 0 0 -3.2466 -1.4188 0.0342 C 0 0 2 0 0 0 -2.1575 -1.3622 0.9516 O 0 0 0 0 0 0 -2.2024 -0.2550 1.8457 C 0 0 0 0 0 0 -3.0753 -2.7442 -0.7343 C 0 0 0 0 0 0 -3.5527 -3.8281 0.0410 O 0 0 0 0 0 0 -4.2739 -0.0953 -1.7599 O 0 0 0 0 0 0 2.8717 -0.6466 -0.6560 I 0 0 0 0 0 0 0.0215 -0.5365 0.3787 H 0 0 0 0 0 0 0.9386 4.1529 -0.1482 H 0 0 0 0 0 0 -2.3755 1.8395 1.8245 H 0 0 0 0 0 0 -4.1667 1.2169 0.4282 H 0 0 0 0 0 0 -3.0694 1.9964 -0.6740 H 0 0 0 0 0 0 -2.2500 -0.2015 -1.4672 H 0 0 0 0 0 0 -4.1960 -1.4214 0.5742 H 0 0 0 0 0 0 -3.1263 -0.3046 2.4246 H 0 0 0 0 0 0 -1.3870 -0.3364 2.5655 H 0 0 0 0 0 0 -2.0306 -2.9004 -1.0067 H 0 0 0 0 0 0 -3.6498 -2.7292 -1.6604 H 0 0 0 0 0 0 -3.2772 -4.6407 -0.3552 H 0 0 0 0 0 0 -4.2979 -0.8661 -2.3055 H 0 0 0 0 0 0 1 8 1 0 0 0 1 2 2 0 0 0 1 19 1 0 0 0 2 3 1 0 0 0 2 18 1 0 0 0 3 4 2 0 0 0 3 5 1 0 0 0 5 6 1 0 0 0 5 20 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 8 9 1 0 0 0 9 14 1 0 0 0 9 10 1 0 0 0 9 21 1 0 0 0 10 11 1 0 0 0 10 22 1 0 0 0 10 23 1 0 0 0 11 12 1 0 0 0 11 17 1 0 0 0 11 24 1 0 0 0 12 13 1 0 0 0 12 15 1 0 0 0 12 25 1 0 0 0 13 14 1 0 0 0 14 26 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 30 1 0 0 0 17 31 1 0 0 0 M END > ZINC03805724 > 5 > CORINA 3.44 0027 09.01.2008 > 1 > 9_S_8_14_10_21 > 11_S_17_12_10_24 > 12_R_13_11_15_25 > -2.22319 > 0.000167029 > 1 $$$$ ZINC03834166 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.3240 0.5766 1.1274 C 0 0 0 0 0 0 4.1132 -0.1625 1.2780 C 0 0 0 0 0 0 3.1540 0.2137 0.3694 C 0 0 0 0 0 0 3.7090 1.5008 -0.6722 S 0 0 0 0 0 0 5.2619 1.5064 0.1205 C 0 0 0 0 0 0 1.8330 -0.3644 0.3318 C 0 0 0 0 0 0 0.7606 0.4108 0.0113 C 0 0 0 0 0 0 -0.5437 -0.0538 -0.1131 N 0 0 0 0 0 0 -0.8030 -1.4148 0.1312 C 0 0 0 0 0 0 -1.9245 -1.9083 0.0982 O 0 0 0 0 0 0 0.2840 -2.2204 0.4187 N 0 0 0 0 0 0 1.6050 -1.8049 0.5244 C 0 0 0 0 0 0 2.4642 -2.6503 0.7703 O 0 0 0 0 0 0 -1.6712 0.9161 -0.4013 C 0 0 1 0 0 0 -2.5006 0.5890 -1.6444 C 0 0 0 0 0 0 -3.7756 1.3351 -1.3071 C 0 0 2 0 0 0 -3.8838 1.1693 0.2267 C 0 0 2 0 0 0 -2.5462 0.9280 0.6795 O 0 0 0 0 0 0 -4.7292 -0.0271 0.6978 C 0 0 0 0 0 0 -4.7566 -0.0166 2.1110 O 0 0 0 0 0 0 -4.8851 0.8518 -2.0450 O 0 0 0 0 0 0 6.1850 0.4008 1.7567 H 0 0 0 0 0 0 3.9983 -0.9302 2.0307 H 0 0 0 0 0 0 6.0311 2.1926 -0.2044 H 0 0 0 0 0 0 0.9353 1.4645 -0.1465 H 0 0 0 0 0 0 0.1000 -3.1971 0.5771 H 0 0 0 0 0 0 -1.2202 1.9068 -0.4775 H 0 0 0 0 0 0 -2.0045 0.9361 -2.5505 H 0 0 0 0 0 0 -2.6900 -0.4794 -1.7285 H 0 0 0 0 0 0 -3.6392 2.3940 -1.5339 H 0 0 0 0 0 0 -4.2701 2.0884 0.6702 H 0 0 0 0 0 0 -5.7524 0.0550 0.3295 H 0 0 0 0 0 0 -4.3297 -0.9724 0.3310 H 0 0 0 0 0 0 -3.8544 -0.0717 2.3964 H 0 0 0 0 0 0 -4.7398 0.9928 -2.9691 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03834166 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_18_8_15_27 > 16_R_21_17_15_30 > 17_R_18_16_19_31 > 5.92455 > 0.000173146 > 1 $$$$ ZINC03834168 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 5.5585 -1.0809 -0.5380 C 0 0 0 0 0 0 4.5734 -0.1277 -0.9216 C 0 0 0 0 0 0 3.4499 -0.4548 -0.2102 C 0 0 0 0 0 0 3.6583 -1.5560 0.5674 O 0 0 0 0 0 0 4.9554 -1.9172 0.3610 C 0 0 0 0 0 0 2.1579 0.1891 -0.2686 C 0 0 0 0 0 0 1.0532 -0.4902 0.1476 C 0 0 0 0 0 0 -0.2365 0.0307 0.1787 N 0 0 0 0 0 0 -0.4465 1.3422 -0.2862 C 0 0 0 0 0 0 -1.5484 1.8759 -0.3496 O 0 0 0 0 0 0 0.6717 2.0551 -0.6798 N 0 0 0 0 0 0 1.9799 1.5866 -0.6947 C 0 0 0 0 0 0 2.8658 2.3602 -1.0557 O 0 0 0 0 0 0 -1.3989 -0.8527 0.5885 C 0 0 1 0 0 0 -2.2649 -0.2987 1.7209 C 0 0 0 0 0 0 -3.5455 -1.0651 1.4640 C 0 0 2 0 0 0 -3.5950 -1.1748 -0.0795 C 0 0 2 0 0 0 -2.2332 -1.0431 -0.5053 O 0 0 0 0 0 0 -4.4011 -0.0741 -0.7979 C 0 0 0 0 0 0 -4.6318 -0.4488 -2.1448 O 0 0 0 0 0 0 -4.6643 -0.4401 2.0718 O 0 0 0 0 0 0 6.5808 -1.1487 -0.8813 H 0 0 0 0 0 0 4.6810 0.6860 -1.6250 H 0 0 0 0 0 0 5.2876 -2.7810 0.9192 H 0 0 0 0 0 0 1.1891 -1.5123 0.4692 H 0 0 0 0 0 0 0.5220 2.9980 -0.9979 H 0 0 0 0 0 0 -0.9760 -1.8221 0.8564 H 0 0 0 0 0 0 -2.4311 0.7711 1.6151 H 0 0 0 0 0 0 -1.8127 -0.4949 2.6928 H 0 0 0 0 0 0 -3.4442 -2.0704 1.8766 H 0 0 0 0 0 0 -3.9848 -2.1550 -0.3579 H 0 0 0 0 0 0 -5.3762 0.0610 -0.3292 H 0 0 0 0 0 0 -3.8890 0.8861 -0.7478 H 0 0 0 0 0 0 -4.8572 0.3279 -2.6334 H 0 0 0 0 0 0 -4.5555 -0.4406 3.0114 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 22 1 0 0 0 2 3 2 0 0 0 2 23 1 0 0 0 3 4 1 0 0 0 3 6 1 0 0 0 4 5 1 0 0 0 5 24 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03834168 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_18_8_15_27 > 16_R_21_17_15_30 > 17_R_18_16_19_31 > 16.1363 > 7.93245e-05 > 1 $$$$ ZINC03834167 3D Structure written by MMmdl. 35 37 0 0 1 0 999 V2000 -2.5002 1.1529 1.3222 C 0 0 0 0 0 0 -3.8255 0.6282 1.2349 C 0 0 0 0 0 0 -3.9154 -0.3479 0.2813 C 0 0 0 0 0 0 -2.4193 -0.6705 -0.5405 S 0 0 0 0 0 0 -1.6375 0.5645 0.4229 C 0 0 0 0 0 0 -0.2395 0.9093 0.3347 C 0 0 0 0 0 0 0.6839 -0.0515 0.0548 C 0 0 0 0 0 0 2.0438 0.1827 -0.1118 N 0 0 0 0 0 0 2.5283 1.4949 0.0418 C 0 0 0 0 0 0 3.7147 1.7930 -0.0319 O 0 0 0 0 0 0 1.5945 2.4857 0.2854 N 0 0 0 0 0 0 0.2259 2.3014 0.4297 C 0 0 0 0 0 0 -0.4808 3.2887 0.6264 O 0 0 0 0 0 0 2.9923 -0.9763 -0.3447 C 0 0 1 0 0 0 3.8451 -0.8685 -1.6103 C 0 0 0 0 0 0 4.9859 -1.7914 -1.2321 C 0 0 2 0 0 0 5.1426 -1.5514 0.2877 C 0 0 2 0 0 0 3.8695 -1.0653 0.7303 O 0 0 0 0 0 0 6.1801 -0.4844 0.6785 C 0 0 0 0 0 0 6.2258 -0.4119 2.0894 O 0 0 0 0 0 0 6.1483 -1.5421 -2.0038 O 0 0 0 0 0 0 -5.6100 -1.3554 -0.1539 Br 0 0 0 0 0 0 -2.2382 1.9310 2.0257 H 0 0 0 0 0 0 -4.6398 0.9717 1.8557 H 0 0 0 0 0 0 0.3365 -1.0701 -0.0327 H 0 0 0 0 0 0 1.9411 3.4264 0.3776 H 0 0 0 0 0 0 2.3837 -1.8820 -0.3557 H 0 0 0 0 0 0 3.2853 -1.1855 -2.4900 H 0 0 0 0 0 0 4.2058 0.1466 -1.7644 H 0 0 0 0 0 0 4.6756 -2.8256 -1.3911 H 0 0 0 0 0 0 5.3789 -2.4926 0.7866 H 0 0 0 0 0 0 7.1705 -0.7573 0.3122 H 0 0 0 0 0 0 5.9368 0.4894 0.2540 H 0 0 0 0 0 0 5.3496 -0.1909 2.3750 H 0 0 0 0 0 0 5.9717 -1.7227 -2.9155 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 26 1 0 0 0 12 13 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 27 1 0 0 0 15 16 1 0 0 0 15 28 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 M END > ZINC03834167 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_18_8_15_27 > 16_R_21_17_15_30 > 17_R_18_16_19_31 > 4.81841 > 0.000101424 > 1 $$$$ ZINC03834169 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.5214 -1.2201 -1.2140 C 0 0 0 0 0 0 -3.8018 -0.6200 -1.4153 C 0 0 0 0 0 0 -3.8743 0.6136 -0.8321 C 0 0 0 0 0 0 -2.4110 1.1000 -0.0360 S 0 0 0 0 0 0 -1.6694 -0.4279 -0.4724 C 0 0 0 0 0 0 -0.3097 -0.7953 -0.1353 C 0 0 0 0 0 0 0.6343 0.1613 0.0705 C 0 0 0 0 0 0 1.9522 -0.1147 0.4002 N 0 0 0 0 0 0 2.3800 -1.4558 0.4657 C 0 0 0 0 0 0 3.5503 -1.7592 0.6800 O 0 0 0 0 0 0 1.4335 -2.4211 0.2880 N 0 0 0 0 0 0 0.1751 -2.1643 0.0197 C 0 0 0 0 0 0 -0.6106 -3.2451 -0.0720 N 0 0 0 0 0 0 2.9469 1.0191 0.5389 C 0 0 1 0 0 0 3.7616 0.9908 1.8467 C 0 0 0 0 0 0 5.2052 0.9634 1.3613 C 0 0 2 0 0 0 5.1022 1.4334 -0.0992 C 0 0 2 0 0 0 3.8396 0.9386 -0.5223 O 0 0 0 0 0 0 6.2179 0.9432 -1.0368 C 0 0 0 0 0 0 6.2983 1.7824 -2.1757 O 0 0 0 0 0 0 5.7500 -0.3375 1.4814 O 0 0 0 0 0 0 -5.5066 1.7999 -0.8883 Br 0 0 0 0 0 0 -2.2844 -2.1806 -1.6469 H 0 0 0 0 0 0 -4.5975 -1.0921 -1.9731 H 0 0 0 0 0 0 0.3565 1.1971 -0.0469 H 0 0 0 0 0 0 -0.1579 -4.1428 0.0181 H 0 0 0 0 0 0 -1.6111 -3.1601 -0.0070 H 0 0 0 0 0 0 2.3755 1.9432 0.4492 H 0 0 0 0 0 0 3.5567 1.9110 2.3938 H 0 0 0 0 0 0 3.4957 0.1530 2.4921 H 0 0 0 0 0 0 5.8354 1.6396 1.9401 H 0 0 0 0 0 0 5.0630 2.5247 -0.1017 H 0 0 0 0 0 0 7.1801 0.9752 -0.5237 H 0 0 0 0 0 0 6.0443 -0.0935 -1.3296 H 0 0 0 0 0 0 6.8568 1.3643 -2.8135 H 0 0 0 0 0 0 5.1037 -0.9567 1.1325 H 0 0 0 0 0 0 1 5 2 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 2 3 2 0 0 0 2 24 1 0 0 0 3 4 1 0 0 0 3 22 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 25 1 0 0 0 8 9 1 0 0 0 8 14 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 2 0 0 0 12 13 1 0 0 0 13 26 1 0 0 0 13 27 1 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 29 1 0 0 0 15 30 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 31 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 32 1 0 0 0 19 20 1 0 0 0 19 33 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 36 1 0 0 0 M END > ZINC03834169 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_18_8_15_28 > 16_R_21_17_15_31 > 17_R_18_16_19_32 > 7.25439 > 0.000117754 > 1 $$$$ ZINC03834170 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 -2.6425 -1.5434 -1.0132 C 0 0 0 0 0 0 -3.9387 -0.9988 -1.2637 C 0 0 0 0 0 0 -4.0345 0.2906 -0.8183 C 0 0 0 0 0 0 -2.5783 0.8941 -0.0879 S 0 0 0 0 0 0 -1.8077 -0.6513 -0.3757 C 0 0 0 0 0 0 -0.4405 -0.9604 -0.0357 C 0 0 0 0 0 0 0.5160 0.0059 -0.1097 C 0 0 0 0 0 0 1.8448 -0.1729 0.2527 N 0 0 0 0 0 0 2.2636 -1.4337 0.7091 C 0 0 0 0 0 0 3.4272 -1.6883 1.0074 O 0 0 0 0 0 0 1.2941 -2.4128 0.8272 N 0 0 0 0 0 0 -0.0494 -2.2731 0.5020 C 0 0 0 0 0 0 -0.7957 -3.2348 0.6786 O 0 0 0 0 0 0 2.8486 0.9441 0.0521 C 0 0 1 0 0 0 3.6530 1.2937 1.3301 C 0 0 1 0 0 0 5.1056 1.1332 0.8724 C 0 0 2 0 0 0 5.0028 1.1507 -0.6617 C 0 0 2 0 0 0 3.7563 0.5192 -0.9109 O 0 0 0 0 0 0 6.1394 0.4397 -1.4144 C 0 0 0 0 0 0 6.1863 0.8936 -2.7546 O 0 0 0 0 0 0 5.6528 -0.0770 1.3637 O 0 0 0 0 0 0 3.4379 2.6300 1.7418 O 0 0 0 0 0 0 -5.6949 1.4268 -0.9859 Br 0 0 0 0 0 0 -2.3802 -2.5519 -1.3014 H 0 0 0 0 0 0 -4.7295 -1.5524 -1.7480 H 0 0 0 0 0 0 0.2265 0.9761 -0.4862 H 0 0 0 0 0 0 1.5849 -3.3137 1.1695 H 0 0 0 0 0 0 2.2974 1.8026 -0.3354 H 0 0 0 0 0 0 3.3974 0.6367 2.1622 H 0 0 0 0 0 0 5.7494 1.9429 1.2189 H 0 0 0 0 0 0 4.9342 2.1919 -0.9846 H 0 0 0 0 0 0 7.0982 0.6668 -0.9460 H 0 0 0 0 0 0 6.0105 -0.6429 -1.3776 H 0 0 0 0 0 0 6.7977 0.3558 -3.2350 H 0 0 0 0 0 0 5.0266 -0.7762 1.1735 H 0 0 0 0 0 0 3.9061 2.7599 2.5539 H 0 0 0 0 0 0 1 5 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 4 1 0 0 0 3 23 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 6 12 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 14 1 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 9 11 1 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 14 18 1 0 0 0 14 15 1 0 0 0 14 28 1 0 0 0 15 16 1 0 0 0 15 22 1 0 0 0 15 29 1 0 0 0 16 17 1 0 0 0 16 21 1 0 0 0 16 30 1 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 17 31 1 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03834170 > 6 > CORINA 3.44 0027 09.01.2008 > 1 > 14_R_18_8_15_28 > 15_R_22_14_16_29 > 16_S_21_15_17_30 > 17_R_18_16_19_31 > 2.84243 > 9.64993e-05 > 1 $$$$ ZINC03834172 3D Structure written by MMmdl. 37 38 0 0 1 0 999 V2000 -2.1082 -2.8798 -0.0936 C 0 0 0 0 0 0 -2.4590 -1.4010 -0.0012 C 0 0 0 0 0 0 -1.5604 -0.4393 0.3653 C 0 0 0 0 0 0 -1.9209 0.8905 0.4310 N 0 0 0 0 0 0 -3.2042 1.3253 0.1404 C 0 0 0 0 0 0 -3.5095 2.5095 0.1900 O 0 0 0 0 0 0 -4.1185 0.3493 -0.2116 N 0 0 0 0 0 0 -3.8456 -1.0116 -0.3064 C 0 0 0 0 0 0 -4.7533 -1.7759 -0.6283 O 0 0 0 0 0 0 -0.1031 -0.7199 0.7562 C 0 0 0 0 0 0 1.0174 -0.1631 -0.1851 C 0 0 2 0 0 0 2.3431 -0.9645 0.0153 C 0 0 1 0 0 0 3.4330 -0.2857 -0.6816 N 0 0 0 0 0 0 3.6148 1.0410 -0.6482 C 0 0 0 0 0 0 4.6700 1.5562 -0.9898 O 0 0 0 0 0 0 2.5680 1.7761 -0.2354 N 0 0 0 0 0 0 1.3389 1.3337 0.0695 C 0 0 0 0 0 0 0.4951 2.0981 0.5369 O 0 0 0 0 0 0 2.7865 -1.1720 1.4854 C 0 0 0 0 0 0 3.9885 -1.9170 1.4868 O 0 0 0 0 0 0 0.5679 -0.3004 -1.6640 C 0 0 0 0 0 0 -2.1056 -3.3268 0.9003 H 0 0 0 0 0 0 -2.8250 -3.4288 -0.7056 H 0 0 0 0 0 0 -1.1313 -3.0278 -0.5518 H 0 0 0 0 0 0 -1.2284 1.6125 0.6470 H 0 0 0 0 0 0 -5.0579 0.6467 -0.4207 H 0 0 0 0 0 0 0.0310 -1.7925 0.8814 H 0 0 0 0 0 0 0.0355 -0.3173 1.7612 H 0 0 0 0 0 0 2.2292 -1.9479 -0.4438 H 0 0 0 0 0 0 4.2344 -0.8483 -0.9324 H 0 0 0 0 0 0 2.7289 2.7661 -0.1509 H 0 0 0 0 0 0 2.9444 -0.2239 2.0023 H 0 0 0 0 0 0 2.0442 -1.7300 2.0567 H 0 0 0 0 0 0 4.3258 -1.9651 2.3697 H 0 0 0 0 0 0 1.3551 -0.0146 -2.3626 H 0 0 0 0 0 0 0.2896 -1.3274 -1.9003 H 0 0 0 0 0 0 -0.2901 0.3338 -1.8919 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 10 1 0 0 0 4 5 1 0 0 0 4 25 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 8 1 0 0 0 7 26 1 0 0 0 8 9 2 0 0 0 10 11 1 0 0 0 10 27 1 0 0 0 10 28 1 0 0 0 11 17 1 0 0 0 11 12 1 0 0 0 11 21 1 0 0 0 12 13 1 0 0 0 12 19 1 0 0 0 12 29 1 0 0 0 13 14 1 0 0 0 13 30 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 17 1 0 0 0 16 31 1 0 0 0 17 18 2 0 0 0 19 20 1 0 0 0 19 32 1 0 0 0 19 33 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 21 36 1 0 0 0 21 37 1 0 0 0 M END > ZINC03834172 > 7 > CORINA 3.44 0027 09.01.2008 > 1 > 11_R_17_12_10_21 > 12_R_13_19_11_29 > -91.7144 > 0.000103547 > 1 $$$$