ZINC00239698 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 -1.5134 3.9969 -0.0303 C 0 0 0 0 0 0 -0.2863 3.1351 -0.0808 C 0 0 0 0 0 0 -0.1742 1.7117 -0.0812 C 0 0 0 0 0 0 1.1674 1.4527 -0.1727 C 0 0 0 0 0 0 1.7777 2.6866 -0.2076 N 0 0 0 0 0 0 0.9042 3.7136 -0.1486 N 0 0 0 0 0 0 1.9526 0.2199 -0.2115 C 0 0 0 0 0 0 2.9346 0.0607 -1.2142 C 0 0 0 0 0 0 3.7231 -1.1041 -1.2753 C 0 0 0 0 0 0 3.5420 -2.1259 -0.3271 C 0 0 0 0 0 0 2.5682 -1.9805 0.6799 C 0 0 0 0 0 0 1.7743 -0.8176 0.7388 C 0 0 0 0 0 0 0.8443 -0.7181 1.7344 O 0 0 0 0 0 0 4.3137 -3.2482 -0.3950 O 0 0 0 0 0 0 -1.2812 0.7416 -0.0232 C 0 0 0 0 0 0 -1.3165 -0.3674 -0.8948 C 0 0 0 0 0 0 -2.3647 -1.3057 -0.8328 C 0 0 0 0 0 0 -3.4088 -1.1511 0.1109 C 0 0 0 0 0 0 -3.3740 -0.0441 0.9795 C 0 0 0 0 0 0 -2.3239 0.8911 0.9150 C 0 0 0 0 0 0 -4.4719 -2.0167 0.2438 O 0 0 0 0 0 0 -4.5208 -3.1519 -0.6078 C 0 0 0 0 0 0 -1.8113 4.1893 0.9998 H 0 0 0 0 0 0 -1.3413 4.9596 -0.5121 H 0 0 0 0 0 0 -2.3501 3.5198 -0.5402 H 0 0 0 0 0 0 2.7767 2.8392 -0.2499 H 0 0 0 0 0 0 3.0809 0.8348 -1.9531 H 0 0 0 0 0 0 4.4681 -1.2146 -2.0504 H 0 0 0 0 0 0 2.4172 -2.7559 1.4163 H 0 0 0 0 0 0 0.2253 -0.0147 1.5831 H 0 0 0 0 0 0 4.1319 -3.8793 0.2849 H 0 0 0 0 0 0 -0.5318 -0.5047 -1.6247 H 0 0 0 0 0 0 -2.3432 -2.1356 -1.5218 H 0 0 0 0 0 0 -4.1630 0.0851 1.7058 H 0 0 0 0 0 0 -2.3216 1.7251 1.6015 H 0 0 0 0 0 0 -4.5833 -2.8605 -1.6571 H 0 0 0 0 0 0 -3.6535 -3.7972 -0.4620 H 0 0 0 0 0 0 -5.4099 -3.7378 -0.3753 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 6 2 0 0 0 3 15 1 0 0 0 3 4 2 0 0 0 4 7 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC00239698 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 13.948 > 7.64159e-05 > 1 $$$$ ZINC04312704 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 1.3500 4.0452 -0.0690 C 0 0 0 0 0 0 0.2178 3.0724 -0.0988 C 0 0 0 0 0 0 0.1822 1.7056 -0.1044 C 0 0 0 0 0 0 -1.2029 1.3420 -0.1256 C 0 0 0 0 0 0 -1.9651 2.4360 -0.1082 N 0 0 0 0 0 0 -1.0992 3.4702 -0.1040 N 0 0 0 0 0 0 -1.8408 0.0107 -0.1616 C 0 0 0 0 0 0 -1.2360 -1.0258 -0.9084 C 0 0 0 0 0 0 -1.7944 -2.3180 -0.9419 C 0 0 0 0 0 0 -2.9742 -2.5929 -0.2291 C 0 0 0 0 0 0 -3.5970 -1.5694 0.5113 C 0 0 0 0 0 0 -3.0409 -0.2746 0.5424 C 0 0 0 0 0 0 -3.6860 0.6922 1.2590 O 0 0 0 0 0 0 -3.5053 -3.8489 -0.2654 O 0 0 0 0 0 0 1.3466 0.8038 -0.0654 C 0 0 0 0 0 0 1.4245 -0.2336 0.8878 C 0 0 0 0 0 0 2.5335 -1.1006 0.9269 C 0 0 0 0 0 0 3.5985 -0.9423 0.0074 C 0 0 0 0 0 0 3.5231 0.0963 -0.9398 C 0 0 0 0 0 0 2.4118 0.9597 -0.9769 C 0 0 0 0 0 0 4.7198 -1.7413 -0.0291 O 0 0 0 0 0 0 4.8066 -2.8143 0.8970 C 0 0 0 0 0 0 1.6790 4.2853 -1.0800 H 0 0 0 0 0 0 1.0632 4.9730 0.4259 H 0 0 0 0 0 0 2.2015 3.6309 0.4719 H 0 0 0 0 0 0 -1.4188 4.4307 -0.1016 H 0 0 0 0 0 0 -0.3303 -0.8330 -1.4637 H 0 0 0 0 0 0 -1.3157 -3.0989 -1.5150 H 0 0 0 0 0 0 -4.5077 -1.7613 1.0587 H 0 0 0 0 0 0 -3.3198 1.5423 1.0229 H 0 0 0 0 0 0 -4.3064 -3.9328 0.2285 H 0 0 0 0 0 0 0.6222 -0.3720 1.5984 H 0 0 0 0 0 0 2.5406 -1.8796 1.6734 H 0 0 0 0 0 0 4.3277 0.2276 -1.6483 H 0 0 0 0 0 0 2.3763 1.7422 -1.7204 H 0 0 0 0 0 0 5.7381 -3.3561 0.7336 H 0 0 0 0 0 0 4.8119 -2.4529 1.9262 H 0 0 0 0 0 0 3.9866 -3.5217 0.7657 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 2 0 0 0 2 6 1 0 0 0 3 15 1 0 0 0 3 4 1 0 0 0 4 7 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 6 26 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 27 1 0 0 0 9 10 1 0 0 0 9 28 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 32 1 0 0 0 17 18 1 0 0 0 17 33 1 0 0 0 18 19 2 0 0 0 18 21 1 0 0 0 19 20 1 0 0 0 19 34 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 M END > ZINC04312704 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 25.8664 > 0.000216929 > 1 $$$$ ZINC04617888 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 2.7245 -3.7078 0.6229 C 0 0 0 0 0 0 1.3515 -3.1542 0.4300 C 0 0 0 0 0 0 0.8984 -1.8858 0.1953 C 0 0 0 0 0 0 -0.5261 -1.9832 0.0925 C 0 0 0 0 0 0 -0.9124 -3.2506 0.2329 N 0 0 0 0 0 0 0.2250 -3.9443 0.4463 N 0 0 0 0 0 0 -1.5381 -0.9336 -0.1294 C 0 0 0 0 0 0 -1.3525 0.3349 0.4641 C 0 0 0 0 0 0 -2.2735 1.3758 0.2497 C 0 0 0 0 0 0 -3.4041 1.1610 -0.5619 C 0 0 0 0 0 0 -3.6103 -0.1002 -1.1507 C 0 0 0 0 0 0 -2.6892 -1.1453 -0.9340 C 0 0 0 0 0 0 -2.9316 -2.3585 -1.5105 O 0 0 0 0 0 0 -4.2963 2.1730 -0.7727 O 0 0 0 0 0 0 -2.0128 2.9197 0.9783 Cl 0 0 0 0 0 0 1.7251 -0.6749 0.0555 C 0 0 0 0 0 0 1.5839 0.1692 -1.0662 C 0 0 0 0 0 0 2.3643 1.3337 -1.1996 C 0 0 0 0 0 0 3.3134 1.6767 -0.2064 C 0 0 0 0 0 0 3.4588 0.8302 0.9090 C 0 0 0 0 0 0 2.6754 -0.3321 1.0397 C 0 0 0 0 0 0 4.1177 2.7938 -0.2519 O 0 0 0 0 0 0 3.9669 3.6823 -1.3493 C 0 0 0 0 0 0 2.7895 -4.7383 0.2735 H 0 0 0 0 0 0 3.4589 -3.1232 0.0679 H 0 0 0 0 0 0 3.0048 -3.6862 1.6760 H 0 0 0 0 0 0 0.2165 -4.9455 0.5968 H 0 0 0 0 0 0 -0.4924 0.5186 1.0901 H 0 0 0 0 0 0 -4.4803 -0.2697 -1.7681 H 0 0 0 0 0 0 -2.3593 -3.0141 -1.1175 H 0 0 0 0 0 0 -4.0401 2.9579 -0.3082 H 0 0 0 0 0 0 0.8665 -0.0753 -1.8366 H 0 0 0 0 0 0 2.2149 1.9462 -2.0752 H 0 0 0 0 0 0 4.1785 1.0805 1.6745 H 0 0 0 0 0 0 2.8015 -0.9582 1.9107 H 0 0 0 0 0 0 4.2012 3.1913 -2.2947 H 0 0 0 0 0 0 2.9570 4.0924 -1.3946 H 0 0 0 0 0 0 4.6566 4.5182 -1.2328 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 16 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04617888 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 19.7134 > 7.47034e-05 > 1 $$$$ ZINC04617887 3D Structure written by MMmdl. 38 40 0 0 1 0 999 V2000 4.5851 -1.8568 1.0221 C 0 0 0 0 0 0 3.1532 -2.1246 0.6953 C 0 0 0 0 0 0 2.1335 -1.3042 0.3002 C 0 0 0 0 0 0 0.9872 -2.1446 0.1309 C 0 0 0 0 0 0 1.3044 -3.4131 0.3865 N 0 0 0 0 0 0 2.6076 -3.3873 0.7354 N 0 0 0 0 0 0 -0.3938 -1.8031 -0.2579 C 0 0 0 0 0 0 -0.9550 -0.5899 0.1995 C 0 0 0 0 0 0 -2.2539 -0.2084 -0.1784 C 0 0 0 0 0 0 -3.0192 -1.0387 -1.0168 C 0 0 0 0 0 0 -2.4813 -2.2566 -1.4715 C 0 0 0 0 0 0 -1.1793 -2.6429 -1.0923 C 0 0 0 0 0 0 -0.6970 -3.8377 -1.5423 O 0 0 0 0 0 0 -4.2785 -0.6567 -1.3804 O 0 0 0 0 0 0 -3.0288 1.5396 0.4726 Br 0 0 0 0 0 0 2.2184 0.1490 0.0765 C 0 0 0 0 0 0 1.7791 0.7188 -1.1373 C 0 0 0 0 0 0 1.8461 2.1090 -1.3512 C 0 0 0 0 0 0 2.3635 2.9632 -0.3475 C 0 0 0 0 0 0 2.8092 2.3932 0.8600 C 0 0 0 0 0 0 2.7386 1.0031 1.0710 C 0 0 0 0 0 0 2.4656 4.3314 -0.4676 O 0 0 0 0 0 0 1.9824 4.9365 -1.6580 C 0 0 0 0 0 0 5.2130 -2.7166 0.7882 H 0 0 0 0 0 0 4.9602 -1.0076 0.4501 H 0 0 0 0 0 0 4.7026 -1.6263 2.0809 H 0 0 0 0 0 0 3.1058 -4.2303 0.9928 H 0 0 0 0 0 0 -0.3868 0.0629 0.8447 H 0 0 0 0 0 0 -3.0692 -2.8996 -2.1101 H 0 0 0 0 0 0 0.0899 -4.0659 -1.0516 H 0 0 0 0 0 0 -4.5141 0.1760 -0.9938 H 0 0 0 0 0 0 1.3825 0.0843 -1.9171 H 0 0 0 0 0 0 1.4942 2.4940 -2.2957 H 0 0 0 0 0 0 3.2055 3.0335 1.6343 H 0 0 0 0 0 0 3.0785 0.5943 2.0111 H 0 0 0 0 0 0 2.5342 4.5905 -2.5330 H 0 0 0 0 0 0 0.9184 4.7425 -1.8005 H 0 0 0 0 0 0 2.1141 6.0164 -1.5916 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 16 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 27 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 29 1 0 0 0 12 13 1 0 0 0 13 30 1 0 0 0 14 31 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 32 1 0 0 0 18 19 1 0 0 0 18 33 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 34 1 0 0 0 21 35 1 0 0 0 22 23 1 0 0 0 23 36 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 M END > ZINC04617887 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 19.0503 > 7.49254e-05 > 1 $$$$ ZINC04617889 3D Structure written by MMmdl. 37 39 0 0 1 0 999 V2000 1.2115 5.2675 -1.4332 C 0 0 0 0 0 0 1.6775 4.5975 -0.2724 O 0 0 0 0 0 0 1.5863 3.2225 -0.2401 C 0 0 0 0 0 0 2.1411 2.5672 0.8757 C 0 0 0 0 0 0 2.0845 1.1651 0.9908 C 0 0 0 0 0 0 1.4704 0.3809 -0.0069 C 0 0 0 0 0 0 0.9242 1.0374 -1.1304 C 0 0 0 0 0 0 0.9756 2.4396 -1.2500 C 0 0 0 0 0 0 1.3585 -1.0855 0.1261 C 0 0 0 0 0 0 0.1530 -1.8608 0.0385 C 0 0 0 0 0 0 0.3895 -3.1755 0.1518 N 0 0 0 0 0 0 1.7283 -3.2463 0.3442 N 0 0 0 0 0 0 2.3321 -2.0254 0.3376 C 0 0 0 0 0 0 3.7947 -1.9010 0.5174 C 0 0 0 0 0 0 4.4220 -2.9739 0.6785 O 0 0 0 0 0 0 -1.2389 -1.4084 -0.1481 C 0 0 0 0 0 0 -1.6677 -0.2253 0.4937 C 0 0 0 0 0 0 -2.9751 0.2602 0.3160 C 0 0 0 0 0 0 -3.8811 -0.4382 -0.5055 C 0 0 0 0 0 0 -3.4745 -1.6257 -1.1413 C 0 0 0 0 0 0 -2.1643 -2.1145 -0.9618 C 0 0 0 0 0 0 -1.8109 -3.2786 -1.5807 O 0 0 0 0 0 0 -5.1497 0.0386 -0.6773 O 0 0 0 0 0 0 -3.4724 1.7161 1.1024 Cl 0 0 0 0 0 0 4.3531 -0.7845 0.5148 O 0 5 0 0 0 0 1.7411 4.9321 -2.3261 H 0 0 0 0 0 0 0.1393 5.1233 -1.5719 H 0 0 0 0 0 0 1.3895 6.3373 -1.3265 H 0 0 0 0 0 0 2.6292 3.1413 1.6483 H 0 0 0 0 0 0 2.5388 0.6796 1.8430 H 0 0 0 0 0 0 0.4577 0.4553 -1.9112 H 0 0 0 0 0 0 0.5403 2.8869 -2.1289 H 0 0 0 0 0 0 2.2831 -4.0840 0.4796 H 0 0 0 0 0 0 -0.9836 0.3204 1.1267 H 0 0 0 0 0 0 -4.1683 -2.1683 -1.7659 H 0 0 0 0 0 0 -0.9745 -3.5728 -1.2187 H 0 0 0 0 0 0 -5.2683 0.8391 -0.1851 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 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 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 25 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 24 1 0 0 0 19 20 2 0 0 0 19 23 1 0 0 0 20 21 1 0 0 0 20 35 1 0 0 0 21 22 1 0 0 0 22 36 1 0 0 0 23 37 1 0 0 0 M CHG 1 25 -1 M END > ZINC04617889 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 22.6553 > 3.78102e-05 > 1 $$$$ ZINC04617890 3D Structure written by MMmdl. 39 41 0 0 1 0 999 V2000 0.9881 5.2836 -1.5035 C 0 0 0 0 0 0 1.4454 4.6654 -0.3100 O 0 0 0 0 0 0 1.4201 3.2900 -0.2403 C 0 0 0 0 0 0 1.8586 2.7025 0.9615 C 0 0 0 0 0 0 1.8613 1.3042 1.1222 C 0 0 0 0 0 0 1.4296 0.4580 0.0802 C 0 0 0 0 0 0 0.9930 1.0457 -1.1258 C 0 0 0 0 0 0 0.9852 2.4443 -1.2894 C 0 0 0 0 0 0 1.3965 -1.0065 0.2453 C 0 0 0 0 0 0 0.2416 -1.8498 0.1489 C 0 0 0 0 0 0 0.5764 -3.1398 0.2810 N 0 0 0 0 0 0 1.9136 -3.1424 0.4735 N 0 0 0 0 0 0 2.4347 -1.8734 0.4507 C 0 0 0 0 0 0 3.8727 -1.5576 0.5991 C 0 0 0 0 0 0 4.2830 -0.5748 1.2010 O 0 0 0 0 0 0 4.7203 -2.3920 0.0081 N 0 0 0 0 0 0 -1.1719 -1.4876 -0.0716 C 0 0 0 0 0 0 -1.6760 -0.3019 0.5088 C 0 0 0 0 0 0 -3.0054 0.1023 0.2924 C 0 0 0 0 0 0 -3.8588 -0.6803 -0.5088 C 0 0 0 0 0 0 -3.3770 -1.8699 -1.0850 C 0 0 0 0 0 0 -2.0454 -2.2778 -0.8660 C 0 0 0 0 0 0 -1.6212 -3.4458 -1.4309 O 0 0 0 0 0 0 -5.1486 -0.2857 -0.7216 O 0 0 0 0 0 0 -3.5889 1.5625 1.0065 Cl 0 0 0 0 0 0 1.5966 4.9932 -2.3610 H 0 0 0 0 0 0 -0.0570 5.0422 -1.7022 H 0 0 0 0 0 0 1.0619 6.3659 -1.3989 H 0 0 0 0 0 0 2.1970 3.3334 1.7701 H 0 0 0 0 0 0 2.2027 0.8807 2.0559 H 0 0 0 0 0 0 0.6521 0.4185 -1.9369 H 0 0 0 0 0 0 0.6392 2.8429 -2.2303 H 0 0 0 0 0 0 2.4383 -3.9849 0.6664 H 0 0 0 0 0 0 4.3857 -3.1302 -0.5869 H 0 0 0 0 0 0 5.7007 -2.1687 0.0758 H 0 0 0 0 0 0 -1.0395 0.3125 1.1275 H 0 0 0 0 0 0 -4.0320 -2.4754 -1.6943 H 0 0 0 0 0 0 -0.7953 -3.7054 -1.0289 H 0 0 0 0 0 0 -5.3375 0.5243 -0.2678 H 0 0 0 0 0 0 1 2 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 30 1 0 0 0 6 7 2 0 0 0 6 9 1 0 0 0 7 8 1 0 0 0 7 31 1 0 0 0 8 32 1 0 0 0 9 13 2 0 0 0 9 10 1 0 0 0 10 11 2 0 0 0 10 17 1 0 0 0 11 12 1 0 0 0 12 13 1 0 0 0 12 33 1 0 0 0 13 14 1 0 0 0 14 15 2 0 0 0 14 16 1 0 0 0 16 34 1 0 0 0 16 35 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 36 1 0 0 0 19 20 1 0 0 0 19 25 1 0 0 0 20 21 2 0 0 0 20 24 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 M END > ZINC04617890 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 3.84796 > 6.29266e-05 > 1 $$$$ ZINC04617891 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 6.1446 -1.3096 0.8188 C 0 0 0 0 0 0 4.7425 -1.6759 0.6672 N 0 0 0 0 0 0 3.8659 -0.9558 -0.0445 C 0 0 0 0 0 0 4.1809 0.0886 -0.6073 O 0 0 0 0 0 0 2.4787 -1.4759 -0.0692 C 0 0 0 0 0 0 1.3163 -0.7578 -0.1436 C 0 0 0 0 0 0 0.2821 -1.7497 -0.1568 C 0 0 0 0 0 0 0.8014 -2.9832 -0.1200 N 0 0 0 0 0 0 2.1394 -2.8067 -0.0606 N 0 0 0 0 0 0 -1.1836 -1.5843 -0.2017 C 0 0 0 0 0 0 -1.7757 -0.5093 0.4988 C 0 0 0 0 0 0 -3.1643 -0.2925 0.4538 C 0 0 0 0 0 0 -3.9891 -1.1560 -0.2924 C 0 0 0 0 0 0 -3.4178 -2.2384 -0.9863 C 0 0 0 0 0 0 -2.0261 -2.4585 -0.9397 C 0 0 0 0 0 0 -1.5138 -3.5283 -1.6150 O 0 0 0 0 0 0 -5.3372 -0.9436 -0.3381 O 0 0 0 0 0 0 -3.8565 1.0366 1.3122 Cl 0 0 0 0 0 0 1.1389 0.7047 -0.2040 C 0 0 0 0 0 0 0.4350 1.2952 -1.2745 C 0 0 0 0 0 0 0.2340 2.6878 -1.3287 C 0 0 0 0 0 0 0.7404 3.5245 -0.3048 C 0 0 0 0 0 0 1.4469 2.9349 0.7604 C 0 0 0 0 0 0 1.6446 1.5422 0.8122 C 0 0 0 0 0 0 0.5896 4.8933 -0.2731 O 0 0 0 0 0 0 -0.1107 5.5136 -1.3412 C 0 0 0 0 0 0 6.6397 -1.2623 -0.1527 H 0 0 0 0 0 0 6.2388 -0.3320 1.2948 H 0 0 0 0 0 0 6.6677 -2.0413 1.4345 H 0 0 0 0 0 0 4.4018 -2.4698 1.1842 H 0 0 0 0 0 0 2.7913 -3.5794 -0.0743 H 0 0 0 0 0 0 -1.1624 0.1644 1.0777 H 0 0 0 0 0 0 -4.0492 -2.9060 -1.5541 H 0 0 0 0 0 0 -0.6134 -3.6768 -1.3360 H 0 0 0 0 0 0 -5.5820 -0.1858 0.1751 H 0 0 0 0 0 0 0.0408 0.6744 -2.0660 H 0 0 0 0 0 0 -0.3121 3.0884 -2.1685 H 0 0 0 0 0 0 1.8424 3.5614 1.5462 H 0 0 0 0 0 0 2.1900 1.1184 1.6421 H 0 0 0 0 0 0 0.3869 5.3423 -2.2967 H 0 0 0 0 0 0 -1.1410 5.1601 -1.4007 H 0 0 0 0 0 0 -0.1412 6.5902 -1.1742 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 9 1 0 0 0 5 6 2 0 0 0 6 7 1 0 0 0 6 19 1 0 0 0 7 8 2 0 0 0 7 10 1 0 0 0 8 9 1 0 0 0 9 31 1 0 0 0 10 15 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 32 1 0 0 0 12 13 1 0 0 0 12 18 1 0 0 0 13 14 2 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 16 34 1 0 0 0 17 35 1 0 0 0 19 24 2 0 0 0 19 20 1 0 0 0 20 21 2 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 21 37 1 0 0 0 22 23 2 0 0 0 22 25 1 0 0 0 23 24 1 0 0 0 23 38 1 0 0 0 24 39 1 0 0 0 25 26 1 0 0 0 26 40 1 0 0 0 26 41 1 0 0 0 26 42 1 0 0 0 M END > ZINC04617891 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 22.3531 > 5.20455e-05 > 1 $$$$ ZINC04617893 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 6.9706 -1.4923 1.1230 C 0 0 0 0 0 0 6.0584 -0.5258 0.3595 C 0 0 0 0 0 0 4.7018 -1.0499 0.2734 N 0 0 0 0 0 0 3.7042 -0.4213 -0.3629 C 0 0 0 0 0 0 3.8568 0.6681 -0.9078 O 0 0 0 0 0 0 2.3905 -1.1051 -0.3249 C 0 0 0 0 0 0 1.1482 -0.5319 -0.3082 C 0 0 0 0 0 0 0.2414 -1.6416 -0.2945 C 0 0 0 0 0 0 0.9061 -2.8033 -0.3283 N 0 0 0 0 0 0 2.2144 -2.4671 -0.3403 N 0 0 0 0 0 0 -1.2335 -1.6545 -0.2492 C 0 0 0 0 0 0 -1.9061 -0.6778 0.5192 C 0 0 0 0 0 0 -3.3109 -0.6303 0.5615 C 0 0 0 0 0 0 -4.0703 -1.5683 -0.1638 C 0 0 0 0 0 0 -3.4171 -2.5550 -0.9247 C 0 0 0 0 0 0 -2.0088 -2.6053 -0.9658 C 0 0 0 0 0 0 -1.4143 -3.5873 -1.7043 O 0 0 0 0 0 0 -5.4344 -1.5203 -0.1246 O 0 0 0 0 0 0 -4.1034 0.5823 1.5018 Cl 0 0 0 0 0 0 0.7936 0.8992 -0.3097 C 0 0 0 0 0 0 -0.0399 1.4276 -1.3177 C 0 0 0 0 0 0 -0.4089 2.7865 -1.3140 C 0 0 0 0 0 0 0.0555 3.6515 -0.2936 C 0 0 0 0 0 0 0.8913 3.1244 0.7090 C 0 0 0 0 0 0 1.2568 1.7651 0.7030 C 0 0 0 0 0 0 -0.2556 4.9906 -0.2079 O 0 0 0 0 0 0 -1.0892 5.5489 -1.2127 C 0 0 0 0 0 0 6.6200 -1.6513 2.1434 H 0 0 0 0 0 0 7.0302 -2.4619 0.6276 H 0 0 0 0 0 0 7.9841 -1.0941 1.1845 H 0 0 0 0 0 0 6.4490 -0.3572 -0.6462 H 0 0 0 0 0 0 6.0409 0.4460 0.8570 H 0 0 0 0 0 0 4.4857 -1.8911 0.7817 H 0 0 0 0 0 0 2.9522 -3.1541 -0.4165 H 0 0 0 0 0 0 -1.3437 0.0504 1.0837 H 0 0 0 0 0 0 -3.9975 -3.2796 -1.4769 H 0 0 0 0 0 0 -0.4872 -3.6324 -1.4827 H 0 0 0 0 0 0 -5.7364 -0.8113 0.4265 H 0 0 0 0 0 0 -0.4048 0.7844 -2.1054 H 0 0 0 0 0 0 -1.0493 3.1396 -2.1072 H 0 0 0 0 0 0 1.2562 3.7736 1.4910 H 0 0 0 0 0 0 1.8986 1.3891 1.4856 H 0 0 0 0 0 0 -1.2379 6.6092 -1.0085 H 0 0 0 0 0 0 -0.6341 5.4642 -2.2004 H 0 0 0 0 0 0 -2.0715 5.0747 -1.2243 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04617893 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 23.1777 > 8.82827e-05 > 1 $$$$ ZINC04617892 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.3948 -1.1938 1.5197 C 0 0 0 0 0 0 6.4999 -0.2897 0.6646 C 0 0 0 0 0 0 5.1790 -0.8794 0.4921 N 0 0 0 0 0 0 4.2048 -0.3138 -0.2333 C 0 0 0 0 0 0 4.3484 0.7685 -0.7946 O 0 0 0 0 0 0 2.9243 -1.0577 -0.2749 C 0 0 0 0 0 0 1.6597 -0.5433 -0.3667 C 0 0 0 0 0 0 0.8054 -1.6937 -0.3903 C 0 0 0 0 0 0 1.5222 -2.8234 -0.3425 N 0 0 0 0 0 0 2.8112 -2.4265 -0.2661 N 0 0 0 0 0 0 -0.6667 -1.7743 -0.4548 C 0 0 0 0 0 0 -1.4383 -0.8088 0.2303 C 0 0 0 0 0 0 -2.8421 -0.8266 0.1638 C 0 0 0 0 0 0 -3.5022 -1.8168 -0.5854 C 0 0 0 0 0 0 -2.7512 -2.7939 -1.2639 C 0 0 0 0 0 0 -1.3428 -2.7798 -1.1975 C 0 0 0 0 0 0 -0.6513 -3.7532 -1.8587 O 0 0 0 0 0 0 -4.8660 -1.8232 -0.6452 O 0 0 0 0 0 0 -3.9229 0.5733 1.1394 Br 0 0 0 0 0 0 1.2421 0.8690 -0.4329 C 0 0 0 0 0 0 0.4668 1.3349 -1.5154 C 0 0 0 0 0 0 0.0356 2.6741 -1.5742 C 0 0 0 0 0 0 0.3775 3.5820 -0.5428 C 0 0 0 0 0 0 1.1562 3.1177 0.5340 C 0 0 0 0 0 0 1.5839 1.7778 0.5904 C 0 0 0 0 0 0 -0.0018 4.9059 -0.5146 O 0 0 0 0 0 0 -0.7881 5.3991 -1.5891 C 0 0 0 0 0 0 6.9758 -1.3453 2.5151 H 0 0 0 0 0 0 7.5358 -2.1709 1.0564 H 0 0 0 0 0 0 8.3817 -0.7466 1.6457 H 0 0 0 0 0 0 6.9573 -0.1264 -0.3133 H 0 0 0 0 0 0 6.4007 0.6916 1.1332 H 0 0 0 0 0 0 4.9636 -1.7178 1.0054 H 0 0 0 0 0 0 3.5830 -3.0798 -0.2681 H 0 0 0 0 0 0 -0.9563 -0.0388 0.8131 H 0 0 0 0 0 0 -3.2558 -3.5595 -1.8350 H 0 0 0 0 0 0 0.2580 -3.7490 -1.5689 H 0 0 0 0 0 0 -5.2391 -1.1128 -0.1406 H 0 0 0 0 0 0 0.1954 0.6582 -2.3128 H 0 0 0 0 0 0 -0.5561 2.9790 -2.4232 H 0 0 0 0 0 0 1.4279 3.8003 1.3255 H 0 0 0 0 0 0 2.1790 1.4501 1.4296 H 0 0 0 0 0 0 -1.0047 6.4540 -1.4216 H 0 0 0 0 0 0 -0.2593 5.3182 -2.5398 H 0 0 0 0 0 0 -1.7417 4.8739 -1.6590 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 10 1 0 0 0 6 7 2 0 0 0 7 8 1 0 0 0 7 20 1 0 0 0 8 9 2 0 0 0 8 11 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 11 16 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 35 1 0 0 0 13 14 1 0 0 0 13 19 1 0 0 0 14 15 2 0 0 0 14 18 1 0 0 0 15 16 1 0 0 0 15 36 1 0 0 0 16 17 1 0 0 0 17 37 1 0 0 0 18 38 1 0 0 0 20 25 2 0 0 0 20 21 1 0 0 0 21 22 2 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 22 40 1 0 0 0 23 24 2 0 0 0 23 26 1 0 0 0 24 25 1 0 0 0 24 41 1 0 0 0 25 42 1 0 0 0 26 27 1 0 0 0 27 43 1 0 0 0 27 44 1 0 0 0 27 45 1 0 0 0 M END > ZINC04617892 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 22.5246 > 5.8262e-05 > 1 $$$$ ZINC04617894 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 6.5821 -1.0399 1.1532 C 0 0 0 0 0 0 5.8081 -0.4503 -0.0357 C 0 0 0 0 0 0 6.4852 -0.7840 -1.3720 C 0 0 0 0 0 0 4.4356 -0.9468 -0.0452 N 0 0 0 0 0 0 3.4058 -0.3829 0.6036 C 0 0 0 0 0 0 3.5229 0.6353 1.2794 O 0 0 0 0 0 0 2.1038 -1.0643 0.4267 C 0 0 0 0 0 0 0.8738 -0.4960 0.2361 C 0 0 0 0 0 0 -0.0175 -1.6099 0.0997 C 0 0 0 0 0 0 0.6464 -2.7692 0.1905 N 0 0 0 0 0 0 1.9365 -2.4267 0.3984 N 0 0 0 0 0 0 -1.4762 -1.6258 -0.1232 C 0 0 0 0 0 0 -2.2761 -0.6362 0.4914 C 0 0 0 0 0 0 -3.6648 -0.5896 0.2748 C 0 0 0 0 0 0 -4.2804 -1.5408 -0.5612 C 0 0 0 0 0 0 -3.5010 -2.5401 -1.1720 C 0 0 0 0 0 0 -2.1092 -2.5899 -0.9530 C 0 0 0 0 0 0 -1.3912 -3.5839 -1.5526 O 0 0 0 0 0 0 -5.6283 -1.4932 -0.7741 O 0 0 0 0 0 0 -4.6139 0.6388 1.0316 Cl 0 0 0 0 0 0 0.5188 0.9303 0.1249 C 0 0 0 0 0 0 -0.0469 1.4287 -1.0675 C 0 0 0 0 0 0 -0.4236 2.7808 -1.1812 C 0 0 0 0 0 0 -0.2383 3.6691 -0.0942 C 0 0 0 0 0 0 0.3287 3.1714 1.0942 C 0 0 0 0 0 0 0.7004 1.8184 1.2050 C 0 0 0 0 0 0 -0.5777 5.0039 -0.1143 O 0 0 0 0 0 0 -1.1703 5.5261 -1.2941 C 0 0 0 0 0 0 6.6300 -2.1282 1.1059 H 0 0 0 0 0 0 7.6055 -0.6639 1.1777 H 0 0 0 0 0 0 6.1162 -0.7657 2.1009 H 0 0 0 0 0 0 5.7950 0.6377 0.0671 H 0 0 0 0 0 0 5.9447 -0.3421 -2.2102 H 0 0 0 0 0 0 7.5020 -0.3902 -1.4011 H 0 0 0 0 0 0 6.5450 -1.8600 -1.5392 H 0 0 0 0 0 0 4.2269 -1.7249 -0.6491 H 0 0 0 0 0 0 2.6638 -3.1097 0.5649 H 0 0 0 0 0 0 -1.8254 0.1021 1.1372 H 0 0 0 0 0 0 -3.9722 -3.2750 -1.8082 H 0 0 0 0 0 0 -0.5264 -3.6310 -1.1516 H 0 0 0 0 0 0 -6.0249 -0.7781 -0.2954 H 0 0 0 0 0 0 -0.2018 0.7663 -1.9069 H 0 0 0 0 0 0 -0.8541 3.1106 -2.1138 H 0 0 0 0 0 0 0.4799 3.8368 1.9314 H 0 0 0 0 0 0 1.1328 1.4638 2.1297 H 0 0 0 0 0 0 -0.4980 5.4409 -2.1489 H 0 0 0 0 0 0 -2.1122 5.0254 -1.5224 H 0 0 0 0 0 0 -1.3866 6.5845 -1.1497 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 5 1 0 0 0 4 36 1 0 0 0 5 6 2 0 0 0 5 7 1 0 0 0 7 11 1 0 0 0 7 8 2 0 0 0 8 9 1 0 0 0 8 21 1 0 0 0 9 10 2 0 0 0 9 12 1 0 0 0 10 11 1 0 0 0 11 37 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 38 1 0 0 0 14 15 1 0 0 0 14 20 1 0 0 0 15 16 2 0 0 0 15 19 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 1 0 0 0 18 40 1 0 0 0 19 41 1 0 0 0 21 26 2 0 0 0 21 22 1 0 0 0 22 23 2 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 23 43 1 0 0 0 24 25 2 0 0 0 24 27 1 0 0 0 25 26 1 0 0 0 25 44 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 28 46 1 0 0 0 28 47 1 0 0 0 28 48 1 0 0 0 M END > ZINC04617894 > 1 > CORINA 3.44 0027 09.01.2008 > 1 > 22.9078 > 0.000100473 > 1 $$$$ ZINC03833893 3D Structure written by MMmdl. 36 38 0 0 1 0 999 V2000 5.0426 3.1339 -0.8795 C 0 0 0 0 0 0 4.0303 2.3120 -1.4418 O 0 0 0 0 0 0 3.6016 1.2214 -0.7182 C 0 0 0 0 0 0 4.1188 0.8463 0.5440 C 0 0 0 0 0 0 3.6169 -0.2858 1.2136 C 0 0 0 0 0 0 2.5883 -1.0715 0.6380 C 0 0 0 0 0 0 2.0744 -0.6980 -0.6256 C 0 0 0 0 0 0 2.5807 0.4396 -1.2887 C 0 0 0 0 0 0 0.9716 -1.5127 -1.2864 C 0 0 0 0 0 0 -0.3931 -1.1652 -0.7810 C 0 0 0 0 0 0 -0.6799 -1.3106 0.5574 N 0 0 0 0 0 0 -1.9863 -0.9185 0.7356 C 0 0 0 0 0 0 -2.4254 -0.5513 -0.5595 C 0 0 0 0 0 0 -1.4044 -0.7219 -1.4860 N 0 0 0 0 0 0 -3.7644 -0.1043 -0.6330 C 0 0 0 0 0 0 -4.4995 -0.0629 0.4974 N 0 0 0 0 0 0 -3.9591 -0.4406 1.6655 C 0 0 0 0 0 0 -2.7138 -0.8822 1.8828 N 0 0 0 0 0 0 -4.7649 -0.3684 2.7495 F 0 0 0 0 0 0 -4.3353 0.2807 -1.7805 N 0 0 0 0 0 0 2.0440 -2.1834 1.2480 O 0 0 0 0 0 0 2.5822 -2.6008 2.4952 C 0 0 0 0 0 0 4.7212 3.5713 0.0667 H 0 0 0 0 0 0 5.9681 2.5775 -0.7259 H 0 0 0 0 0 0 5.2611 3.9538 -1.5636 H 0 0 0 0 0 0 4.9016 1.4130 1.0236 H 0 0 0 0 0 0 4.0412 -0.5263 2.1758 H 0 0 0 0 0 0 2.1806 0.7261 -2.2506 H 0 0 0 0 0 0 0.9969 -1.3607 -2.3660 H 0 0 0 0 0 0 1.1489 -2.5766 -1.1260 H 0 0 0 0 0 0 -0.0668 -1.6188 1.2995 H 0 0 0 0 0 0 -3.7803 0.2549 -2.6240 H 0 0 0 0 0 0 -5.2923 0.5955 -1.7844 H 0 0 0 0 0 0 2.4427 -1.8401 3.2645 H 0 0 0 0 0 0 3.6428 -2.8423 2.4120 H 0 0 0 0 0 0 2.0653 -3.5014 2.8267 H 0 0 0 0 0 0 1 2 1 0 0 0 1 23 1 0 0 0 1 24 1 0 0 0 1 25 1 0 0 0 2 3 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 26 1 0 0 0 5 6 1 0 0 0 5 27 1 0 0 0 6 7 2 0 0 0 6 21 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 28 1 0 0 0 9 10 1 0 0 0 9 29 1 0 0 0 9 30 1 0 0 0 10 14 2 0 0 0 10 11 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 18 2 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 13 15 2 0 0 0 15 16 1 0 0 0 15 20 1 0 0 0 16 17 2 0 0 0 17 18 1 0 0 0 17 19 1 0 0 0 20 32 1 0 0 0 20 33 1 0 0 0 21 22 1 0 0 0 22 34 1 0 0 0 22 35 1 0 0 0 22 36 1 0 0 0 M END > ZINC03833893 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -19.0282 > 0.000199373 > 1 $$$$ ZINC03832016 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 2.3917 -4.7731 0.2830 C 0 0 0 0 0 0 1.5822 -3.6178 -0.2631 C 0 0 0 0 0 0 2.0729 -2.3893 -0.4926 C 0 0 0 0 0 0 1.2600 -1.2324 -1.0355 C 0 0 0 0 0 0 1.3133 -0.0641 -0.1707 N 0 0 0 0 0 0 0.6443 0.1520 1.0281 C 0 0 0 0 0 0 0.8937 1.3154 1.5761 N 0 0 0 0 0 0 1.7787 1.9273 0.7037 C 0 0 0 0 0 0 2.0585 1.0800 -0.3966 C 0 0 0 0 0 0 2.8920 1.3592 -1.4404 N 0 0 0 0 0 0 3.4399 2.5718 -1.3157 C 0 0 0 0 0 0 3.2650 3.4694 -0.3388 N 0 0 0 0 0 0 2.4391 3.1778 0.6868 C 0 0 0 0 0 0 2.2841 4.0924 1.6471 N 0 0 0 0 0 0 -0.2708 -0.8835 1.6145 C 0 0 0 0 0 0 -1.5815 -1.0569 0.8607 C 0 0 0 0 0 0 -2.0466 -2.3489 0.5399 C 0 0 0 0 0 0 -3.2569 -2.5080 -0.1597 C 0 0 0 0 0 0 -4.0109 -1.3804 -0.5378 C 0 0 0 0 0 0 -3.5603 -0.0765 -0.2145 C 0 0 0 0 0 0 -2.3470 0.0688 0.4867 C 0 0 0 0 0 0 -4.2331 1.0805 -0.5401 O 0 0 0 0 0 0 -5.4480 0.9676 -1.2661 C 0 0 0 0 0 0 3.4262 -4.4820 0.4695 H 0 0 0 0 0 0 2.3925 -5.6004 -0.4271 H 0 0 0 0 0 0 1.9611 -5.1258 1.2204 H 0 0 0 0 0 0 0.5428 -3.8242 -0.4751 H 0 0 0 0 0 0 3.1143 -2.1792 -0.2910 H 0 0 0 0 0 0 1.6530 -0.9627 -2.0167 H 0 0 0 0 0 0 0.2200 -1.5187 -1.1906 H 0 0 0 0 0 0 4.1133 2.8675 -2.1088 H 0 0 0 0 0 0 2.7732 4.9697 1.5811 H 0 0 0 0 0 0 1.6595 3.8833 2.4118 H 0 0 0 0 0 0 0.2635 -1.8310 1.6766 H 0 0 0 0 0 0 -0.5045 -0.6001 2.6412 H 0 0 0 0 0 0 -1.4796 -3.2227 0.8275 H 0 0 0 0 0 0 -3.6106 -3.4984 -0.4069 H 0 0 0 0 0 0 -4.9337 -1.5427 -1.0729 H 0 0 0 0 0 0 -2.0027 1.0633 0.7341 H 0 0 0 0 0 0 -5.2913 0.4885 -2.2335 H 0 0 0 0 0 0 -6.1983 0.4109 -0.7031 H 0 0 0 0 0 0 -5.8488 1.9637 -1.4531 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 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 38 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03832016 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -4.18815 > 8.76396e-05 > 1 $$$$ ZINC03832014 3D Structure written by MMmdl. 42 44 0 0 1 0 999 V2000 1.7354 -4.9186 0.1422 C 0 0 0 0 0 0 1.0835 -3.6363 -0.3261 C 0 0 0 0 0 0 1.7459 -2.4950 -0.5732 C 0 0 0 0 0 0 1.0907 -1.2110 -1.0381 C 0 0 0 0 0 0 1.3876 -0.0882 -0.1621 N 0 0 0 0 0 0 0.8514 0.1941 1.0886 C 0 0 0 0 0 0 1.3141 1.2926 1.6320 N 0 0 0 0 0 0 2.2165 1.7855 0.7037 C 0 0 0 0 0 0 2.2801 0.9356 -0.4279 C 0 0 0 0 0 0 3.0652 1.1142 -1.5297 N 0 0 0 0 0 0 3.8007 2.2256 -1.4294 C 0 0 0 0 0 0 3.8393 3.1122 -0.4278 N 0 0 0 0 0 0 3.0584 2.9209 0.6549 C 0 0 0 0 0 0 3.1190 3.8214 1.6389 N 0 0 0 0 0 0 -0.1656 -0.7059 1.7283 C 0 0 0 0 0 0 -1.5386 -0.6601 1.0729 C 0 0 0 0 0 0 -2.1419 0.5743 0.7525 C 0 0 0 0 0 0 -3.4103 0.6110 0.1413 C 0 0 0 0 0 0 -4.0995 -0.5913 -0.1541 C 0 0 0 0 0 0 -3.4942 -1.8190 0.1782 C 0 0 0 0 0 0 -2.2261 -1.8580 0.7885 C 0 0 0 0 0 0 -5.3400 -0.6494 -0.7503 O 0 0 0 0 0 0 -5.9678 0.5727 -1.1091 C 0 0 0 0 0 0 1.3209 -5.2234 1.1033 H 0 0 0 0 0 0 1.5545 -5.7169 -0.5781 H 0 0 0 0 0 0 2.8135 -4.7993 0.2563 H 0 0 0 0 0 0 0.0120 -3.6710 -0.4640 H 0 0 0 0 0 0 2.8190 -2.4569 -0.4458 H 0 0 0 0 0 0 0.0102 -1.3272 -1.1211 H 0 0 0 0 0 0 1.4521 -0.9810 -2.0412 H 0 0 0 0 0 0 4.4503 2.4369 -2.2680 H 0 0 0 0 0 0 2.5390 3.6830 2.4531 H 0 0 0 0 0 0 3.7373 4.6111 1.5514 H 0 0 0 0 0 0 0.2208 -1.7247 1.7359 H 0 0 0 0 0 0 -0.2780 -0.4172 2.7737 H 0 0 0 0 0 0 -1.6313 1.5021 0.9702 H 0 0 0 0 0 0 -3.8324 1.5765 -0.0909 H 0 0 0 0 0 0 -4.0132 -2.7411 -0.0392 H 0 0 0 0 0 0 -1.7872 -2.8138 1.0349 H 0 0 0 0 0 0 -6.1546 1.1966 -0.2341 H 0 0 0 0 0 0 -5.3703 1.1308 -1.8312 H 0 0 0 0 0 0 -6.9307 0.3596 -1.5731 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 2 0 0 0 2 27 1 0 0 0 3 4 1 0 0 0 3 28 1 0 0 0 4 5 1 0 0 0 4 29 1 0 0 0 4 30 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 32 1 0 0 0 14 33 1 0 0 0 15 16 1 0 0 0 15 34 1 0 0 0 15 35 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 36 1 0 0 0 18 19 1 0 0 0 18 37 1 0 0 0 19 20 2 0 0 0 19 22 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 21 39 1 0 0 0 22 23 1 0 0 0 23 40 1 0 0 0 23 41 1 0 0 0 23 42 1 0 0 0 M END > ZINC03832014 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -4.59762 > 9.91324e-05 > 1 $$$$ ZINC03832018 3D Structure written by MMmdl. 48 50 0 0 1 0 999 V2000 -1.1580 5.0230 -0.3079 C 0 0 0 0 0 0 -0.8133 3.7491 0.4718 C 0 0 0 0 0 0 -1.3406 2.4800 -0.2115 C 0 0 0 0 0 0 -0.9827 1.2075 0.5727 C 0 0 0 0 0 0 -1.4239 -0.0077 -0.0991 N 0 0 0 0 0 0 -0.8743 -0.6517 -1.2069 C 0 0 0 0 0 0 -1.5253 -1.7308 -1.5667 N 0 0 0 0 0 0 -2.5489 -1.8495 -0.6439 C 0 0 0 0 0 0 -2.5071 -0.7811 0.2836 C 0 0 0 0 0 0 -3.3697 -0.5813 1.3230 N 0 0 0 0 0 0 -4.2974 -1.5415 1.3798 C 0 0 0 0 0 0 -4.4519 -2.6004 0.5765 N 0 0 0 0 0 0 -3.5926 -2.7830 -0.4468 C 0 0 0 0 0 0 -3.7701 -3.8470 -1.2337 N 0 0 0 0 0 0 0.3330 -0.1299 -1.9394 C 0 0 0 0 0 0 1.5853 0.0563 -1.0927 C 0 0 0 0 0 0 2.1707 1.3373 -0.9982 C 0 0 0 0 0 0 3.3136 1.5597 -0.2093 C 0 0 0 0 0 0 3.8831 0.4662 0.4845 C 0 0 0 0 0 0 3.3136 -0.8174 0.3838 C 0 0 0 0 0 0 2.1589 -1.0375 -0.4059 C 0 0 0 0 0 0 1.5601 -2.2694 -0.5534 O 0 0 0 0 0 0 1.9904 -3.3348 0.2799 C 0 0 0 0 0 0 3.8004 2.8473 -0.1678 O 0 0 0 0 0 0 4.9423 3.1058 0.6357 C 0 0 0 0 0 0 -0.7730 5.9066 0.2019 H 0 0 0 0 0 0 -0.7254 5.0036 -1.3087 H 0 0 0 0 0 0 -2.2369 5.1436 -0.4105 H 0 0 0 0 0 0 -1.2252 3.8202 1.4795 H 0 0 0 0 0 0 0.2697 3.6799 0.5862 H 0 0 0 0 0 0 -0.9372 2.4284 -1.2213 H 0 0 0 0 0 0 -2.4248 2.5426 -0.3170 H 0 0 0 0 0 0 -1.4500 1.2470 1.5576 H 0 0 0 0 0 0 0.0854 1.1429 0.7673 H 0 0 0 0 0 0 -5.0189 -1.4511 2.1804 H 0 0 0 0 0 0 -3.1245 -3.9884 -1.9966 H 0 0 0 0 0 0 -4.5312 -4.4798 -1.0514 H 0 0 0 0 0 0 0.0645 0.7990 -2.4396 H 0 0 0 0 0 0 0.5791 -0.8328 -2.7361 H 0 0 0 0 0 0 1.7326 2.1733 -1.5235 H 0 0 0 0 0 0 4.7613 0.5837 1.1000 H 0 0 0 0 0 0 3.7878 -1.6222 0.9233 H 0 0 0 0 0 0 3.0165 -3.6271 0.0539 H 0 0 0 0 0 0 1.3546 -4.2030 0.1069 H 0 0 0 0 0 0 1.9108 -3.0735 1.3361 H 0 0 0 0 0 0 5.8077 2.5371 0.2931 H 0 0 0 0 0 0 5.1964 4.1636 0.5696 H 0 0 0 0 0 0 4.7511 2.8779 1.6852 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 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 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 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 1 0 0 0 14 36 1 0 0 0 14 37 1 0 0 0 15 16 1 0 0 0 15 38 1 0 0 0 15 39 1 0 0 0 16 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 24 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 1 0 0 0 22 23 1 0 0 0 23 43 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 24 25 1 0 0 0 25 46 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 M END > ZINC03832018 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -7.0048 > 6.25776e-05 > 1 $$$$ ZINC03833894 3D Structure written by MMmdl. 47 49 0 0 1 0 999 V2000 4.9181 -3.3981 -1.1473 C 0 0 0 0 0 0 3.8508 -3.1114 -0.2558 O 0 0 0 0 0 0 3.5022 -1.7933 -0.0623 C 0 0 0 0 0 0 4.1518 -0.6957 -0.6743 C 0 0 0 0 0 0 3.7223 0.6206 -0.4189 C 0 0 0 0 0 0 2.6304 0.8710 0.4476 C 0 0 0 0 0 0 1.9771 -0.2261 1.0532 C 0 0 0 0 0 0 2.4231 -1.5419 0.8036 C 0 0 0 0 0 0 0.7860 -0.0062 1.9762 C 0 0 0 0 0 0 -0.3908 0.7041 1.3610 C 0 0 0 0 0 0 -0.9323 1.7807 1.8761 N 0 0 0 0 0 0 -1.9662 2.1037 1.0179 C 0 0 0 0 0 0 -2.9241 3.1408 0.9803 C 0 0 0 0 0 0 -3.8224 3.1617 -0.0241 N 0 0 0 0 0 0 -3.7975 2.2083 -0.9654 C 0 0 0 0 0 0 -2.9538 1.1752 -1.0538 N 0 0 0 0 0 0 -2.0485 1.1639 -0.0351 C 0 0 0 0 0 0 -1.0295 0.2561 0.2049 N 0 0 0 0 0 0 -0.7210 -0.8975 -0.6304 C 0 0 0 0 0 0 -1.1416 -2.2268 0.0158 C 0 0 0 0 0 0 -0.7272 -3.4363 -0.8346 C 0 0 0 0 0 0 -1.0974 -4.7246 -0.2282 C 0 0 0 0 0 0 -1.4076 -5.7864 0.2884 C 0 0 0 0 0 0 -4.7328 2.3019 -1.9379 F 0 0 0 0 0 0 -2.9770 4.1071 1.9044 N 0 0 0 0 0 0 2.1649 2.1338 0.7433 O 0 0 0 0 0 0 2.7002 3.2372 0.0287 C 0 0 0 0 0 0 5.0615 -4.4772 -1.2012 H 0 0 0 0 0 0 4.7012 -3.0438 -2.1559 H 0 0 0 0 0 0 5.8547 -2.9581 -0.8022 H 0 0 0 0 0 0 4.9863 -0.8353 -1.3436 H 0 0 0 0 0 0 4.2534 1.4253 -0.9027 H 0 0 0 0 0 0 1.9240 -2.3808 1.2663 H 0 0 0 0 0 0 0.4443 -0.9507 2.3965 H 0 0 0 0 0 0 1.1355 0.5837 2.8242 H 0 0 0 0 0 0 -1.2355 -0.7830 -1.5856 H 0 0 0 0 0 0 0.3386 -0.8889 -0.8765 H 0 0 0 0 0 0 -0.7002 -2.3214 1.0068 H 0 0 0 0 0 0 -2.2234 -2.2286 0.1607 H 0 0 0 0 0 0 -1.1911 -3.3870 -1.8205 H 0 0 0 0 0 0 0.3530 -3.4429 -0.9870 H 0 0 0 0 0 0 -1.6819 -6.7152 0.7364 H 0 0 0 0 0 0 -2.2985 4.0922 2.6526 H 0 0 0 0 0 0 -3.6796 4.8263 1.8396 H 0 0 0 0 0 0 2.5681 3.1183 -1.0476 H 0 0 0 0 0 0 3.7582 3.3804 0.2515 H 0 0 0 0 0 0 2.1751 4.1448 0.3262 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 31 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 7 2 0 0 0 6 26 1 0 0 0 7 8 1 0 0 0 7 9 1 0 0 0 8 33 1 0 0 0 9 10 1 0 0 0 9 34 1 0 0 0 9 35 1 0 0 0 10 18 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 25 1 0 0 0 14 15 1 0 0 0 15 16 2 0 0 0 15 24 1 0 0 0 16 17 1 0 0 0 17 18 1 0 0 0 18 19 1 0 0 0 19 20 1 0 0 0 19 36 1 0 0 0 19 37 1 0 0 0 20 21 1 0 0 0 20 38 1 0 0 0 20 39 1 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 21 41 1 0 0 0 22 23 3 0 0 0 23 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 > ZINC03833894 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > -12.6618 > 9.01182e-05 > 1 $$$$ ZINC03832013 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -3.3597 -4.8610 0.2645 C 0 0 0 0 0 0 -2.5122 -3.7859 -0.4251 C 0 0 0 0 0 0 -2.6954 -2.3984 0.2050 C 0 0 0 0 0 0 -1.8400 -1.3264 -0.4873 C 0 0 0 0 0 0 -1.9820 -0.0246 0.1460 N 0 0 0 0 0 0 -1.2712 0.4948 1.2206 C 0 0 0 0 0 0 -1.6259 1.7095 1.5588 N 0 0 0 0 0 0 -2.6342 2.0368 0.6663 C 0 0 0 0 0 0 -2.8743 0.9645 -0.2277 C 0 0 0 0 0 0 -3.7965 0.9399 -1.2327 N 0 0 0 0 0 0 -4.4818 2.0857 -1.2929 C 0 0 0 0 0 0 -4.3605 3.1712 -0.5195 N 0 0 0 0 0 0 -3.4450 3.1790 0.4706 C 0 0 0 0 0 0 -3.3484 4.2758 1.2262 N 0 0 0 0 0 0 -0.1960 -0.2976 1.9049 C 0 0 0 0 0 0 1.1039 -0.3696 1.1174 C 0 0 0 0 0 0 1.6980 -1.6190 0.8462 C 0 0 0 0 0 0 2.9037 -1.6977 0.1086 C 0 0 0 0 0 0 3.5094 -0.5038 -0.3436 C 0 0 0 0 0 0 2.9260 0.7573 -0.0807 C 0 0 0 0 0 0 1.7211 0.8124 0.6601 C 0 0 0 0 0 0 3.5765 1.8732 -0.5662 O 0 0 0 0 0 0 2.9385 3.1348 -0.4374 C 0 0 0 0 0 0 4.6700 -0.5797 -1.0692 O 0 0 0 0 0 0 5.8319 -0.3777 -0.2839 C 0 0 0 0 0 0 3.5404 -2.8836 -0.1952 O 0 0 0 0 0 0 2.9005 -4.1026 0.1496 C 0 0 0 0 0 0 -3.0963 -4.9589 1.3181 H 0 0 0 0 0 0 -4.4224 -4.6234 0.2054 H 0 0 0 0 0 0 -3.2122 -5.8337 -0.2058 H 0 0 0 0 0 0 -2.7763 -3.7438 -1.4829 H 0 0 0 0 0 0 -1.4609 -4.0737 -0.3822 H 0 0 0 0 0 0 -2.4482 -2.4473 1.2654 H 0 0 0 0 0 0 -3.7461 -2.1082 0.1488 H 0 0 0 0 0 0 -2.1352 -1.2327 -1.5336 H 0 0 0 0 0 0 -0.7888 -1.6096 -0.4974 H 0 0 0 0 0 0 -5.2335 2.1439 -2.0686 H 0 0 0 0 0 0 -2.6717 4.2873 1.9745 H 0 0 0 0 0 0 -3.9533 5.0591 1.0412 H 0 0 0 0 0 0 -0.5716 -1.2973 2.1204 H 0 0 0 0 0 0 0.0136 0.1616 2.8717 H 0 0 0 0 0 0 1.2113 -2.5106 1.2096 H 0 0 0 0 0 0 1.2475 1.7562 0.8855 H 0 0 0 0 0 0 3.5450 3.8954 -0.9288 H 0 0 0 0 0 0 2.8340 3.4229 0.6094 H 0 0 0 0 0 0 1.9572 3.1375 -0.9141 H 0 0 0 0 0 0 6.7176 -0.4780 -0.9109 H 0 0 0 0 0 0 5.8469 0.6182 0.1606 H 0 0 0 0 0 0 5.8999 -1.1180 0.5146 H 0 0 0 0 0 0 3.5035 -4.9373 -0.2077 H 0 0 0 0 0 0 2.8006 -4.2078 1.2305 H 0 0 0 0 0 0 1.9173 -4.1835 -0.3160 H 0 0 0 0 0 0 1 2 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 1 30 1 0 0 0 2 3 1 0 0 0 2 31 1 0 0 0 2 32 1 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 3 34 1 0 0 0 4 5 1 0 0 0 4 35 1 0 0 0 4 36 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 37 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 38 1 0 0 0 14 39 1 0 0 0 15 16 1 0 0 0 15 40 1 0 0 0 15 41 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 42 1 0 0 0 18 19 1 0 0 0 18 26 1 0 0 0 19 20 2 0 0 0 19 24 1 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 43 1 0 0 0 22 23 1 0 0 0 23 44 1 0 0 0 23 45 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 25 47 1 0 0 0 25 48 1 0 0 0 25 49 1 0 0 0 26 27 1 0 0 0 27 50 1 0 0 0 27 51 1 0 0 0 27 52 1 0 0 0 M END > ZINC03832013 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 11.9204 > 9.00743e-05 > 1 $$$$ ZINC03832020 3D Structure written by MMmdl. 52 54 0 0 1 0 999 V2000 -0.9204 3.4844 2.2530 C 0 0 0 0 0 0 -0.1678 3.3866 0.9218 C 0 0 0 0 0 0 0.6673 2.1038 0.8172 C 0 0 0 0 0 0 1.4673 2.0233 -0.4931 C 0 0 0 0 0 0 2.1614 0.7521 -0.6202 N 0 0 0 0 0 0 1.7964 -0.3789 -1.3446 C 0 0 0 0 0 0 2.6651 -1.3561 -1.2696 N 0 0 0 0 0 0 3.6564 -0.8838 -0.4267 C 0 0 0 0 0 0 3.3658 0.4386 -0.0144 C 0 0 0 0 0 0 4.1302 1.2176 0.8048 N 0 0 0 0 0 0 5.2300 0.5709 1.2034 C 0 0 0 0 0 0 5.6248 -0.6704 0.8968 N 0 0 0 0 0 0 4.8587 -1.4260 0.0834 C 0 0 0 0 0 0 5.2760 -2.6611 -0.2046 N 0 0 0 0 0 0 0.5359 -0.4417 -2.1634 C 0 0 0 0 0 0 -0.7635 -0.2748 -1.3806 C 0 0 0 0 0 0 -1.5815 0.8452 -1.6397 C 0 0 0 0 0 0 -2.7831 1.0513 -0.9224 C 0 0 0 0 0 0 -3.1717 0.1060 0.0533 C 0 0 0 0 0 0 -2.3826 -1.0491 0.2921 C 0 0 0 0 0 0 -1.1758 -1.2278 -0.4197 C 0 0 0 0 0 0 -0.2332 -2.6477 -0.1203 Cl 0 0 0 0 0 0 -2.7220 -2.0050 1.2248 O 0 0 0 0 0 0 -4.0643 -2.4702 1.2041 C 0 0 0 0 0 0 -4.3272 0.3197 0.7605 O 0 0 0 0 0 0 -4.1548 1.1919 1.8646 C 0 0 0 0 0 0 -3.6098 2.1393 -1.1130 O 0 0 0 0 0 0 -3.2828 3.0737 -2.1304 C 0 0 0 0 0 0 -1.5789 2.6284 2.3971 H 0 0 0 0 0 0 -0.2282 3.5168 3.0950 H 0 0 0 0 0 0 -1.5320 4.3862 2.2909 H 0 0 0 0 0 0 0.4795 4.2575 0.8098 H 0 0 0 0 0 0 -0.8846 3.4245 0.1012 H 0 0 0 0 0 0 0.0111 1.2381 0.9090 H 0 0 0 0 0 0 1.3582 2.0482 1.6602 H 0 0 0 0 0 0 0.8298 2.1795 -1.3606 H 0 0 0 0 0 0 2.2125 2.8200 -0.5194 H 0 0 0 0 0 0 5.8880 1.1227 1.8610 H 0 0 0 0 0 0 4.6891 -3.2401 -0.7870 H 0 0 0 0 0 0 6.1322 -3.0035 0.1990 H 0 0 0 0 0 0 0.6048 0.3073 -2.9520 H 0 0 0 0 0 0 0.5028 -1.4049 -2.6744 H 0 0 0 0 0 0 -1.2601 1.5522 -2.3879 H 0 0 0 0 0 0 -4.5012 -2.4392 0.2045 H 0 0 0 0 0 0 -4.0891 -3.5058 1.5425 H 0 0 0 0 0 0 -4.6894 -1.8911 1.8837 H 0 0 0 0 0 0 -3.3887 0.8183 2.5458 H 0 0 0 0 0 0 -3.8779 2.1959 1.5412 H 0 0 0 0 0 0 -5.0895 1.2660 2.4200 H 0 0 0 0 0 0 -3.2481 2.5991 -3.1120 H 0 0 0 0 0 0 -4.0501 3.8470 -2.1662 H 0 0 0 0 0 0 -2.3301 3.5657 -1.9311 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 3 34 1 0 0 0 3 35 1 0 0 0 4 5 1 0 0 0 4 36 1 0 0 0 4 37 1 0 0 0 5 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 38 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 39 1 0 0 0 14 40 1 0 0 0 15 16 1 0 0 0 15 41 1 0 0 0 15 42 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 43 1 0 0 0 18 19 1 0 0 0 18 27 1 0 0 0 19 20 2 0 0 0 19 25 1 0 0 0 20 21 1 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 23 24 1 0 0 0 24 44 1 0 0 0 24 45 1 0 0 0 24 46 1 0 0 0 25 26 1 0 0 0 26 47 1 0 0 0 26 48 1 0 0 0 26 49 1 0 0 0 27 28 1 0 0 0 28 50 1 0 0 0 28 51 1 0 0 0 28 52 1 0 0 0 M END > ZINC03832020 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 10.2175 > 6.93856e-05 > 1 $$$$ ZINC03833892 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -3.5718 -3.5565 2.0696 C 0 0 0 0 0 0 -3.8406 -2.1795 1.8372 O 0 0 0 0 0 0 -2.9887 -1.4678 1.0227 C 0 0 0 0 0 0 -1.6435 -1.8604 0.8194 C 0 0 0 0 0 0 -0.7588 -1.0655 0.0629 C 0 0 0 0 0 0 -1.2512 0.1097 -0.5603 C 0 0 0 0 0 0 -2.5787 0.5283 -0.3488 C 0 0 0 0 0 0 -3.4536 -0.2539 0.4482 C 0 0 0 0 0 0 -4.7080 0.2475 0.7112 O 0 0 0 0 0 0 -5.8089 -0.6434 0.5592 C 0 0 0 0 0 0 -2.9288 1.7535 -0.8752 O 0 0 0 0 0 0 -4.1665 1.8063 -1.5813 C 0 0 0 0 0 0 -0.2176 1.1380 -1.5098 Cl 0 0 0 0 0 0 0.7244 -1.4453 0.0073 C 0 0 0 0 0 0 1.5933 -0.3327 0.6105 C 0 0 0 0 0 0 1.1199 0.5255 1.4633 N 0 0 0 0 0 0 2.1356 1.5107 1.5988 C 0 0 2 0 0 0 1.6152 2.9399 1.8090 C 0 0 1 0 0 0 3.8655 3.5530 0.5760 C 0 0 0 0 0 0 2.8836 1.3647 0.2826 C 0 0 2 0 0 0 2.8678 -0.0688 0.0973 N 0 0 0 0 0 0 3.4953 -0.6954 -1.0657 C 0 0 0 0 0 0 4.0438 -2.0938 -0.7435 C 0 0 0 0 0 0 4.7153 -2.7438 -1.9617 C 0 0 0 0 0 0 5.2540 -4.0822 -1.6737 C 0 0 0 0 0 0 5.6970 -5.1970 -1.4479 C 0 0 0 0 0 0 2.7508 3.9132 1.5545 N 0 3 0 0 0 0 4.1589 2.0840 0.4030 N 0 3 0 0 0 0 0.2977 3.1762 1.1196 N 0 3 0 0 0 0 -4.4465 -4.0197 2.5269 H 0 0 0 0 0 0 -3.3656 -4.0914 1.1412 H 0 0 0 0 0 0 -2.7361 -3.6892 2.7573 H 0 0 0 0 0 0 -1.2649 -2.7550 1.2915 H 0 0 0 0 0 0 -5.6165 -1.4265 -0.1763 H 0 0 0 0 0 0 -6.0718 -1.1071 1.5103 H 0 0 0 0 0 0 -6.6808 -0.0832 0.2214 H 0 0 0 0 0 0 -4.4298 0.8509 -2.0394 H 0 0 0 0 0 0 -4.9803 2.1174 -0.9256 H 0 0 0 0 0 0 -4.0968 2.5434 -2.3813 H 0 0 0 0 0 0 0.9785 -1.6428 -1.0337 H 0 0 0 0 0 0 0.9014 -2.3742 0.5523 H 0 0 0 0 0 0 2.7760 1.2303 2.4433 H 0 0 0 0 0 0 1.3685 3.0365 2.8698 H 0 0 0 0 0 0 4.7827 4.0797 0.8517 H 0 0 0 0 0 0 3.5842 3.9474 -0.4037 H 0 0 0 0 0 0 2.3289 1.8026 -0.5532 H 0 0 0 0 0 0 4.3163 -0.0776 -1.4296 H 0 0 0 0 0 0 2.7851 -0.7574 -1.8928 H 0 0 0 0 0 0 3.2422 -2.7480 -0.3955 H 0 0 0 0 0 0 4.7646 -2.0354 0.0743 H 0 0 0 0 0 0 4.0076 -2.8538 -2.7850 H 0 0 0 0 0 0 5.5434 -2.1362 -2.3285 H 0 0 0 0 0 0 6.0867 -6.1774 -1.2730 H 0 0 0 0 0 0 3.2134 4.0220 2.4556 H 0 0 0 0 0 0 2.4165 4.8527 1.3540 H 0 0 0 0 0 0 4.7230 1.6937 1.1535 H 0 0 0 0 0 0 4.7037 1.9441 -0.4460 H 0 0 0 0 0 0 0.2808 3.1313 0.1070 H 0 0 0 0 0 0 -0.3003 2.3962 1.3994 H 0 0 0 0 0 0 -0.2071 4.0008 1.4305 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 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 33 1 0 0 0 5 6 1 0 0 0 5 14 1 0 0 0 6 7 2 0 0 0 6 13 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 1 0 0 0 9 10 1 0 0 0 10 34 1 0 0 0 10 35 1 0 0 0 10 36 1 0 0 0 11 12 1 0 0 0 12 37 1 0 0 0 12 38 1 0 0 0 12 39 1 0 0 0 14 15 1 0 0 0 14 40 1 0 0 0 14 41 1 0 0 0 15 21 1 0 0 0 15 16 2 0 0 0 16 17 1 0 0 0 17 20 1 0 0 0 17 18 1 0 0 0 17 42 1 0 0 0 18 27 1 0 0 0 18 29 1 0 0 0 18 43 1 0 0 0 19 27 1 0 0 0 19 28 1 0 0 0 19 44 1 0 0 0 19 45 1 0 0 0 20 21 1 0 0 0 20 28 1 0 0 0 20 46 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 47 1 0 0 0 22 48 1 0 0 0 23 24 1 0 0 0 23 49 1 0 0 0 23 50 1 0 0 0 24 25 1 0 0 0 24 51 1 0 0 0 24 52 1 0 0 0 25 26 3 0 0 0 26 53 1 0 0 0 27 54 1 0 0 0 27 55 1 0 0 0 28 56 1 0 0 0 28 57 1 0 0 0 29 58 1 0 0 0 29 59 1 0 0 0 29 60 1 0 0 0 M CHG 3 27 1 28 1 29 1 M END > ZINC03833892 > 2 > CORINA 3.44 0027 09.01.2008 > 1 > 17_R_16_20_18_42 > 18_R_27_29_17_43 > 20_S_21_28_17_46 > 254.653 > 8.85816e-05 > 1 $$$$ ZINC03832017 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -3.4955 -4.7668 -0.0650 C 0 0 0 0 0 0 -2.4995 -3.8021 0.5886 C 0 0 0 0 0 0 -2.5078 -2.4146 -0.0675 C 0 0 0 0 0 0 -1.5074 -1.4514 0.5897 C 0 0 0 0 0 0 -1.5021 -0.1508 -0.0608 N 0 0 0 0 0 0 -0.7422 0.2681 -1.1457 C 0 0 0 0 0 0 -0.9624 1.5086 -1.5042 N 0 0 0 0 0 0 -1.9205 1.9624 -0.6120 C 0 0 0 0 0 0 -2.2744 0.9386 0.3007 C 0 0 0 0 0 0 -3.1881 1.0338 1.3096 N 0 0 0 0 0 0 -3.7397 2.2504 1.3531 C 0 0 0 0 0 0 -3.5012 3.3030 0.5619 N 0 0 0 0 0 0 -2.5956 3.1920 -0.4314 C 0 0 0 0 0 0 -2.3788 4.2587 -1.2046 N 0 0 0 0 0 0 0.2325 -0.6522 -1.8204 C 0 0 0 0 0 0 1.5373 -0.8257 -1.0575 C 0 0 0 0 0 0 2.0074 -2.1285 -0.7401 C 0 0 0 0 0 0 3.2177 -2.3081 -0.0321 C 0 0 0 0 0 0 3.9355 -1.1610 0.3397 C 0 0 0 0 0 0 3.4870 0.1057 0.0290 C 0 0 0 0 0 0 2.2893 0.3123 -0.6730 C 0 0 0 0 0 0 4.3645 1.0270 0.5003 O 0 0 0 0 0 0 5.3874 0.2970 1.1275 C 0 0 0 0 0 0 5.1084 -1.0754 1.0164 O 0 0 0 0 0 0 -4.5158 -4.3882 0.0059 H 0 0 0 0 0 0 -3.2669 -4.9182 -1.1204 H 0 0 0 0 0 0 -3.4702 -5.7417 0.4228 H 0 0 0 0 0 0 -1.4970 -4.2286 0.5347 H 0 0 0 0 0 0 -2.7361 -3.7055 1.6493 H 0 0 0 0 0 0 -3.5101 -1.9875 -0.0030 H 0 0 0 0 0 0 -2.2857 -2.5148 -1.1300 H 0 0 0 0 0 0 -1.7632 -1.3073 1.6407 H 0 0 0 0 0 0 -0.5001 -1.8645 0.5789 H 0 0 0 0 0 0 -4.4760 2.4052 2.1302 H 0 0 0 0 0 0 -2.8846 5.1110 -1.0276 H 0 0 0 0 0 0 -1.6978 4.1842 -1.9457 H 0 0 0 0 0 0 -0.2439 -1.6174 -1.9894 H 0 0 0 0 0 0 0.4634 -0.2514 -2.8079 H 0 0 0 0 0 0 1.4393 -2.9990 -1.0353 H 0 0 0 0 0 0 3.5828 -3.2933 0.2172 H 0 0 0 0 0 0 1.9562 1.3141 -0.9043 H 0 0 0 0 0 0 6.3414 0.5169 0.6469 H 0 0 0 0 0 0 5.4413 0.5751 2.1808 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 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 15 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 34 1 0 0 0 12 13 1 0 0 0 13 14 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 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 39 1 0 0 0 18 19 1 0 0 0 18 40 1 0 0 0 19 24 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 41 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 42 1 0 0 0 23 43 1 0 0 0 M END > ZINC03832017 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 8.28798 > 9.50548e-05 > 1 $$$$ ZINC03833895 3D Structure written by MMmdl. 43 46 0 0 1 0 999 V2000 -1.3953 -5.3918 0.3208 C 0 0 0 0 0 0 -0.8647 -4.1370 -0.3820 C 0 0 0 0 0 0 -1.3191 -2.8418 0.3047 C 0 0 0 0 0 0 -0.7841 -1.5874 -0.4026 C 0 0 0 0 0 0 -1.1923 -0.3678 0.2769 N 0 0 0 0 0 0 -0.5487 0.2995 1.3115 C 0 0 0 0 0 0 -1.1698 1.3808 1.7132 N 0 0 0 0 0 0 -2.2933 1.4572 0.9078 C 0 0 0 0 0 0 -2.3292 0.3720 0.0007 C 0 0 0 0 0 0 -3.2917 0.1312 -0.9321 N 0 0 0 0 0 0 -4.2502 1.0632 -0.9147 C 0 0 0 0 0 0 -4.3316 2.1331 -0.1116 N 0 0 0 0 0 0 -3.3740 2.3616 0.8089 C 0 0 0 0 0 0 -3.4885 3.4390 1.5940 N 0 0 0 0 0 0 -5.2525 0.9073 -1.8092 F 0 0 0 0 0 0 0.7407 -0.2072 1.8886 C 0 0 0 0 0 0 1.9563 0.1078 1.0303 C 0 0 0 0 0 0 2.2316 1.4489 0.6502 C 0 0 0 0 0 0 3.3564 1.7589 -0.1479 C 0 0 0 0 0 0 4.1882 0.7009 -0.5453 C 0 0 0 0 0 0 3.9290 -0.6019 -0.1744 C 0 0 0 0 0 0 2.8201 -0.9371 0.6181 C 0 0 0 0 0 0 4.8818 -1.4197 -0.6883 O 0 0 0 0 0 0 5.7577 -0.5858 -1.4033 C 0 0 0 0 0 0 5.3124 0.7427 -1.3039 O 0 0 0 0 0 0 -2.4857 -5.4057 0.3337 H 0 0 0 0 0 0 -1.0596 -6.2949 -0.1899 H 0 0 0 0 0 0 -1.0470 -5.4460 1.3527 H 0 0 0 0 0 0 -1.2010 -4.1375 -1.4199 H 0 0 0 0 0 0 0.2251 -4.1750 -0.4120 H 0 0 0 0 0 0 -0.9940 -2.8509 1.3452 H 0 0 0 0 0 0 -2.4098 -2.8045 0.3244 H 0 0 0 0 0 0 -1.1556 -1.5501 -1.4279 H 0 0 0 0 0 0 0.3019 -1.6131 -0.4773 H 0 0 0 0 0 0 -2.7721 3.6121 2.2846 H 0 0 0 0 0 0 -4.2775 4.0564 1.4845 H 0 0 0 0 0 0 0.6612 -1.2804 2.0605 H 0 0 0 0 0 0 0.8860 0.2464 2.8696 H 0 0 0 0 0 0 1.5746 2.2467 0.9681 H 0 0 0 0 0 0 3.5718 2.7745 -0.4450 H 0 0 0 0 0 0 2.6407 -1.9659 0.8938 H 0 0 0 0 0 0 5.7765 -0.8874 -2.4513 H 0 0 0 0 0 0 6.7624 -0.6668 -0.9867 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 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 9 1 0 0 0 5 6 1 0 0 0 6 7 2 0 0 0 6 16 1 0 0 0 7 8 1 0 0 0 8 13 2 0 0 0 8 9 1 0 0 0 9 10 2 0 0 0 10 11 1 0 0 0 11 12 2 0 0 0 11 15 1 0 0 0 12 13 1 0 0 0 13 14 1 0 0 0 14 35 1 0 0 0 14 36 1 0 0 0 16 17 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 39 1 0 0 0 19 20 1 0 0 0 19 40 1 0 0 0 20 25 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 41 1 0 0 0 23 24 1 0 0 0 24 25 1 0 0 0 24 42 1 0 0 0 24 43 1 0 0 0 M END > ZINC03833895 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 5.72484 > 6.20176e-05 > 1 $$$$ ZINC00245648 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 0.8017 3.9918 -0.0445 C 0 0 0 0 0 0 -0.3042 2.9920 0.0350 C 0 0 0 0 0 0 -0.3142 1.6267 -0.0407 C 0 0 0 0 0 0 -1.6832 1.2290 0.0974 C 0 0 0 0 0 0 -2.4631 2.3033 0.2220 N 0 0 0 0 0 0 -1.6210 3.3567 0.1953 N 0 0 0 0 0 0 -2.2898 -0.1169 0.1185 C 0 0 0 0 0 0 -1.5956 -1.1785 0.7422 C 0 0 0 0 0 0 -2.1248 -2.4832 0.7560 C 0 0 0 0 0 0 -3.3640 -2.7460 0.1471 C 0 0 0 0 0 0 -4.0751 -1.6982 -0.4693 C 0 0 0 0 0 0 -3.5483 -0.3909 -0.4802 C 0 0 0 0 0 0 -4.2784 0.5988 -1.0733 O 0 0 0 0 0 0 -3.8665 -4.0142 0.1636 O 0 0 0 0 0 0 0.8580 0.7580 -0.2480 C 0 0 0 0 0 0 0.8569 -0.2253 -1.2613 C 0 0 0 0 0 0 1.9777 -1.0526 -1.4647 C 0 0 0 0 0 0 3.1223 -0.9052 -0.6610 C 0 0 0 0 0 0 3.1302 0.0656 0.3731 C 0 0 0 0 0 0 2.0074 0.8936 0.5611 C 0 0 0 0 0 0 4.2203 0.2234 1.1985 O 0 0 0 0 0 0 5.1358 -0.8664 1.1751 C 0 0 0 0 0 0 5.4156 -1.2702 -0.2810 C 0 0 0 0 0 0 4.2098 -1.7163 -0.8914 O 0 0 0 0 0 0 0.4485 4.9442 -0.4399 H 0 0 0 0 0 0 1.2319 4.1702 0.9410 H 0 0 0 0 0 0 1.5982 3.6364 -0.6989 H 0 0 0 0 0 0 -1.9566 4.3075 0.2842 H 0 0 0 0 0 0 -0.6433 -0.9952 1.2169 H 0 0 0 0 0 0 -1.5779 -3.2833 1.2340 H 0 0 0 0 0 0 -5.0318 -1.8810 -0.9352 H 0 0 0 0 0 0 -3.9067 1.4429 -0.8251 H 0 0 0 0 0 0 -4.7070 -4.0912 -0.2610 H 0 0 0 0 0 0 -0.0115 -0.3491 -1.8928 H 0 0 0 0 0 0 1.9636 -1.7982 -2.2458 H 0 0 0 0 0 0 2.0276 1.6304 1.3500 H 0 0 0 0 0 0 6.0585 -0.5632 1.6699 H 0 0 0 0 0 0 4.7270 -1.7062 1.7389 H 0 0 0 0 0 0 5.8275 -0.4314 -0.8439 H 0 0 0 0 0 0 6.1489 -2.0758 -0.3181 H 0 0 0 0 0 0 1 2 1 0 0 0 1 25 1 0 0 0 1 26 1 0 0 0 1 27 1 0 0 0 2 6 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 15 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 28 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 29 1 0 0 0 9 10 1 0 0 0 9 30 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 15 20 2 0 0 0 15 16 1 0 0 0 16 17 2 0 0 0 16 34 1 0 0 0 17 18 1 0 0 0 17 35 1 0 0 0 18 24 1 0 0 0 18 19 2 0 0 0 19 20 1 0 0 0 19 21 1 0 0 0 20 36 1 0 0 0 21 22 1 0 0 0 22 23 1 0 0 0 22 37 1 0 0 0 22 38 1 0 0 0 23 24 1 0 0 0 23 39 1 0 0 0 23 40 1 0 0 0 M END > ZINC00245648 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 32.5873 > 8.49625e-05 > 1 $$$$ ZINC04617886 3D Structure written by MMmdl. 40 43 0 0 1 0 999 V2000 1.4343 4.2027 0.4360 C 0 0 0 0 0 0 0.2014 3.3637 0.3644 C 0 0 0 0 0 0 0.0084 2.0390 0.0864 C 0 0 0 0 0 0 -1.4036 1.8165 0.1636 C 0 0 0 0 0 0 -2.0345 2.9552 0.4471 N 0 0 0 0 0 0 -1.0576 3.8768 0.5765 N 0 0 0 0 0 0 -2.1824 0.5771 -0.0140 C 0 0 0 0 0 0 -1.6477 -0.6424 0.4578 C 0 0 0 0 0 0 -2.3399 -1.8533 0.2785 C 0 0 0 0 0 0 -3.5875 -1.8624 -0.3746 C 0 0 0 0 0 0 -4.1399 -0.6548 -0.8398 C 0 0 0 0 0 0 -3.4484 0.5602 -0.6575 C 0 0 0 0 0 0 -4.0239 1.7127 -1.1088 O 0 0 0 0 0 0 -4.2577 -3.0389 -0.5516 O 0 0 0 0 0 0 -1.6552 -3.3297 0.8567 Cl 0 0 0 0 0 0 1.0537 1.0555 -0.2453 C 0 0 0 0 0 0 0.9486 0.2555 -1.4040 C 0 0 0 0 0 0 1.9454 -0.6861 -1.7224 C 0 0 0 0 0 0 3.0682 -0.8385 -0.8892 C 0 0 0 0 0 0 3.1776 -0.0538 0.2873 C 0 0 0 0 0 0 2.1800 0.8919 0.5904 C 0 0 0 0 0 0 4.2471 -0.1914 1.1425 O 0 0 0 0 0 0 4.9950 -1.3884 0.9578 C 0 0 0 0 0 0 5.2683 -1.5965 -0.5401 C 0 0 0 0 0 0 4.0346 -1.7560 -1.2317 O 0 0 0 0 0 0 1.8572 4.1819 1.4404 H 0 0 0 0 0 0 2.1934 3.8348 -0.2550 H 0 0 0 0 0 0 1.2243 5.2401 0.1756 H 0 0 0 0 0 0 -1.2638 4.8413 0.8051 H 0 0 0 0 0 0 -0.6934 -0.6554 0.9621 H 0 0 0 0 0 0 -5.1000 -0.6581 -1.3347 H 0 0 0 0 0 0 -3.5618 2.4618 -0.7388 H 0 0 0 0 0 0 -3.7740 -3.7670 -0.1864 H 0 0 0 0 0 0 0.0967 0.3641 -2.0604 H 0 0 0 0 0 0 1.8545 -1.2888 -2.6139 H 0 0 0 0 0 0 2.2768 1.4848 1.4876 H 0 0 0 0 0 0 5.9325 -1.3078 1.5079 H 0 0 0 0 0 0 4.4476 -2.2357 1.3735 H 0 0 0 0 0 0 5.8190 -0.7510 -0.9551 H 0 0 0 0 0 0 5.8776 -2.4869 -0.6955 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 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 16 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 6 29 1 0 0 0 7 12 2 0 0 0 7 8 1 0 0 0 8 9 2 0 0 0 8 30 1 0 0 0 9 10 1 0 0 0 9 15 1 0 0 0 10 11 2 0 0 0 10 14 1 0 0 0 11 12 1 0 0 0 11 31 1 0 0 0 12 13 1 0 0 0 13 32 1 0 0 0 14 33 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 34 1 0 0 0 18 19 1 0 0 0 18 35 1 0 0 0 19 25 1 0 0 0 19 20 2 0 0 0 20 21 1 0 0 0 20 22 1 0 0 0 21 36 1 0 0 0 22 23 1 0 0 0 23 24 1 0 0 0 23 37 1 0 0 0 23 38 1 0 0 0 24 25 1 0 0 0 24 39 1 0 0 0 24 40 1 0 0 0 M END > ZINC04617886 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 26.4144 > 6.38443e-05 > 1 $$$$ ZINC00630526 3D Structure written by MMmdl. 46 49 0 0 1 0 999 V2000 -2.2838 -3.5900 2.0782 C 0 0 0 0 0 0 -1.7464 -3.1827 0.7011 C 0 0 0 0 0 0 -2.3533 -1.8786 0.2091 C 0 0 0 0 0 0 -1.6526 -0.6727 0.4169 C 0 0 0 0 0 0 -2.1607 0.5640 -0.0394 C 0 0 0 0 0 0 -3.4183 0.5784 -0.6967 C 0 0 0 0 0 0 -4.1248 -0.6228 -0.9037 C 0 0 0 0 0 0 -3.5997 -1.8487 -0.4542 C 0 0 0 0 0 0 -4.3114 -2.9951 -0.6584 O 0 0 0 0 0 0 -3.9708 1.7482 -1.1349 O 0 0 0 0 0 0 -1.3621 1.7887 0.1645 C 0 0 0 0 0 0 0.0554 1.9868 0.1125 C 0 0 0 0 0 0 0.2672 3.3059 0.4036 C 0 0 0 0 0 0 -0.9854 3.8398 0.6011 N 0 0 0 0 0 0 -1.9763 2.9374 0.4487 N 0 0 0 0 0 0 1.5129 4.1230 0.5012 C 0 0 0 0 0 0 1.0898 0.9879 -0.2105 C 0 0 0 0 0 0 0.9802 0.1847 -1.3666 C 0 0 0 0 0 0 1.9654 -0.7719 -1.6763 C 0 0 0 0 0 0 3.0819 -0.9360 -0.8370 C 0 0 0 0 0 0 3.1962 -0.1480 0.3369 C 0 0 0 0 0 0 2.2096 0.8119 0.6315 C 0 0 0 0 0 0 4.2600 -0.2960 1.1977 O 0 0 0 0 0 0 4.9979 -1.5000 1.0180 C 0 0 0 0 0 0 5.2719 -1.7165 -0.4785 C 0 0 0 0 0 0 4.0375 -1.8682 -1.1705 O 0 0 0 0 0 0 -3.3654 -3.7272 2.0605 H 0 0 0 0 0 0 -1.8335 -4.5248 2.4127 H 0 0 0 0 0 0 -2.0598 -2.8276 2.8252 H 0 0 0 0 0 0 -1.9294 -3.9717 -0.0290 H 0 0 0 0 0 0 -0.6618 -3.0755 0.7501 H 0 0 0 0 0 0 -0.7040 -0.6957 0.9322 H 0 0 0 0 0 0 -5.0808 -0.6007 -1.4058 H 0 0 0 0 0 0 -3.9194 -3.7458 -0.2423 H 0 0 0 0 0 0 -3.4936 2.4773 -0.7453 H 0 0 0 0 0 0 -1.1786 4.8057 0.8340 H 0 0 0 0 0 0 1.9224 4.0829 1.5105 H 0 0 0 0 0 0 2.2743 3.7509 -0.1850 H 0 0 0 0 0 0 1.3235 5.1669 0.2510 H 0 0 0 0 0 0 0.1312 0.3006 -2.0257 H 0 0 0 0 0 0 1.8695 -1.3764 -2.5660 H 0 0 0 0 0 0 2.3094 1.4067 1.5270 H 0 0 0 0 0 0 5.9352 -1.4252 1.5693 H 0 0 0 0 0 0 4.4426 -2.3408 1.4362 H 0 0 0 0 0 0 5.8303 -0.8775 -0.8963 H 0 0 0 0 0 0 5.8736 -2.6128 -0.6294 H 0 0 0 0 0 0 1 2 1 0 0 0 1 27 1 0 0 0 1 28 1 0 0 0 1 29 1 0 0 0 2 3 1 0 0 0 2 30 1 0 0 0 2 31 1 0 0 0 3 8 2 0 0 0 3 4 1 0 0 0 4 5 2 0 0 0 4 32 1 0 0 0 5 6 1 0 0 0 5 11 1 0 0 0 6 7 2 0 0 0 6 10 1 0 0 0 7 8 1 0 0 0 7 33 1 0 0 0 8 9 1 0 0 0 9 34 1 0 0 0 10 35 1 0 0 0 11 15 2 0 0 0 11 12 1 0 0 0 12 13 2 0 0 0 12 17 1 0 0 0 13 14 1 0 0 0 13 16 1 0 0 0 14 15 1 0 0 0 14 36 1 0 0 0 16 37 1 0 0 0 16 38 1 0 0 0 16 39 1 0 0 0 17 22 2 0 0 0 17 18 1 0 0 0 18 19 2 0 0 0 18 40 1 0 0 0 19 20 1 0 0 0 19 41 1 0 0 0 20 26 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 23 1 0 0 0 22 42 1 0 0 0 23 24 1 0 0 0 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 M END > ZINC00630526 > 4 > CORINA 3.44 0027 09.01.2008 > 1 > 30.3972 > 4.78118e-05 > 1 $$$$