ZINC03808264 3D Structure written by MMmdl. 45 47 0 0 1 0 999 V2000 7.9296 3.0122 -0.9608 C 0 0 0 0 0 0 7.6872 2.7776 0.4065 C 0 0 0 0 0 0 7.0064 1.6131 0.8123 C 0 0 0 0 0 0 6.5666 0.6789 -0.1490 C 0 0 0 0 0 0 6.8100 0.9171 -1.5179 C 0 0 0 0 0 0 7.4906 2.0818 -1.9227 C 0 0 0 0 0 0 5.8256 -0.5710 0.2862 C 0 0 0 0 0 0 4.3086 -0.3561 0.3241 C 0 0 0 0 0 0 3.4414 -1.8616 0.8415 S 0 0 0 0 0 0 1.7289 -1.4333 0.6339 C 0 0 0 0 0 0 1.1447 -0.5261 1.4490 C 0 0 0 0 0 0 -0.2475 -0.1860 1.2827 C 0 0 0 0 0 0 -0.9799 -0.7823 0.3236 C 0 0 0 0 0 0 -0.4003 -1.7019 -0.5252 O 0 0 0 0 0 0 0.9180 -2.0789 -0.4389 C 0 0 0 0 0 0 1.3956 -2.9014 -1.2200 O 0 0 0 0 0 0 -2.3973 -0.4595 0.0641 C 0 0 0 0 0 0 -2.9583 0.7804 0.4454 C 0 0 0 0 0 0 -4.3200 1.0502 0.2066 C 0 0 0 0 0 0 -5.1463 0.0829 -0.4155 C 0 0 0 0 0 0 -4.5791 -1.1480 -0.7969 C 0 0 0 0 0 0 -3.2177 -1.4217 -0.5612 C 0 0 0 0 0 0 -6.4850 0.2601 -0.6800 O 0 0 0 0 0 0 -7.0985 1.4826 -0.2669 C 0 0 0 0 0 0 -8.5989 1.5249 -0.5819 C 0 0 0 0 0 0 -9.1398 0.5151 -1.0858 O 0 0 0 0 0 0 1.8395 0.0637 2.4355 O 0 0 0 0 0 0 -9.1894 2.5915 -0.2989 O 0 5 0 0 0 0 8.4504 3.9061 -1.2720 H 0 0 0 0 0 0 8.0218 3.4918 1.1447 H 0 0 0 0 0 0 6.8210 1.4416 1.8630 H 0 0 0 0 0 0 6.4732 0.2095 -2.2623 H 0 0 0 0 0 0 7.6740 2.2619 -2.9721 H 0 0 0 0 0 0 6.1826 -0.8771 1.2703 H 0 0 0 0 0 0 6.0687 -1.3878 -0.3947 H 0 0 0 0 0 0 4.0608 0.4556 1.0078 H 0 0 0 0 0 0 3.9455 -0.0667 -0.6625 H 0 0 0 0 0 0 -0.7039 0.5394 1.9391 H 0 0 0 0 0 0 -2.3591 1.5469 0.9108 H 0 0 0 0 0 0 -4.7129 2.0093 0.5076 H 0 0 0 0 0 0 -5.2073 -1.8870 -1.2731 H 0 0 0 0 0 0 -2.8141 -2.3780 -0.8597 H 0 0 0 0 0 0 -6.9851 1.6175 0.8092 H 0 0 0 0 0 0 -6.6284 2.3277 -0.7706 H 0 0 0 0 0 0 1.2441 0.6080 2.9271 H 0 0 0 0 0 0 1 6 2 0 0 0 1 2 1 0 0 0 1 29 1 0 0 0 2 3 2 0 0 0 2 30 1 0 0 0 3 4 1 0 0 0 3 31 1 0 0 0 4 5 2 0 0 0 4 7 1 0 0 0 5 6 1 0 0 0 5 32 1 0 0 0 6 33 1 0 0 0 7 8 1 0 0 0 7 34 1 0 0 0 7 35 1 0 0 0 8 9 1 0 0 0 8 36 1 0 0 0 8 37 1 0 0 0 9 10 1 0 0 0 10 15 1 0 0 0 10 11 2 0 0 0 11 12 1 0 0 0 11 27 1 0 0 0 12 13 2 0 0 0 12 38 1 0 0 0 13 14 1 0 0 0 13 17 1 0 0 0 14 15 1 0 0 0 15 16 2 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 21 2 0 0 0 20 23 1 0 0 0 21 22 1 0 0 0 21 41 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 2 0 0 0 25 28 1 0 0 0 27 45 1 0 0 0 M CHG 1 28 -1 M END > ZINC03808264 > 1 > CORINA 3.44 0027 09.01.2008 > 0.96 > 37.163 > 0.000129953 > 1 $$$$ ZINC03815647 3D Structure written by MMmdl. 50 53 0 0 1 0 999 V2000 -3.8465 -4.3043 -0.0366 C 0 0 0 0 0 0 -3.5133 -2.8408 -0.2294 C 0 0 0 0 0 0 -3.5301 -2.2051 -1.4094 C 0 0 0 0 0 0 -3.1892 -0.8037 -1.4652 C 0 0 0 0 0 0 -2.8614 -0.1320 -0.3334 C 0 0 0 0 0 0 -2.8587 -0.8613 0.9826 C 0 0 0 0 0 0 -2.5943 -0.3275 2.0592 O 0 0 0 0 0 0 -3.1851 -2.1983 0.9406 O 0 0 0 0 0 0 -2.4801 1.3584 -0.3165 C 0 0 2 0 0 0 -1.0208 1.6052 0.0693 C 0 0 0 0 0 0 -0.6530 2.1097 1.3370 C 0 0 0 0 0 0 0.7028 2.3216 1.6485 C 0 0 0 0 0 0 1.7018 2.0249 0.7034 C 0 0 0 0 0 0 1.3518 1.5022 -0.5593 C 0 0 0 0 0 0 -0.0102 1.3074 -0.8704 C 0 0 0 0 0 0 2.2762 1.1947 -1.4866 N 0 0 0 0 0 0 3.9235 0.7217 -1.2890 S 0 0 0 0 0 0 4.6351 1.8632 -0.6956 O 0 0 0 0 0 0 4.3103 0.1589 -2.5918 O 0 0 0 0 0 0 3.8702 -0.6155 -0.1192 C 0 0 0 0 0 0 4.0057 -1.9490 -0.4287 C 0 0 0 0 0 0 3.8622 -2.6476 0.7636 N 0 0 0 0 0 0 3.6442 -1.7145 1.7024 C 0 0 0 0 0 0 3.6323 -0.4699 1.2484 N 0 0 0 0 0 0 3.9272 -4.0809 0.9544 C 0 0 0 0 0 0 -3.4832 2.2215 0.4471 C 0 0 0 0 0 0 -4.7337 2.7333 -0.2344 C 0 0 0 0 0 0 -3.6274 3.6927 0.1230 C 0 0 0 0 0 0 -3.2019 -0.1896 -2.6593 O 0 0 0 0 0 0 -4.8773 -4.5022 -0.3314 H 0 0 0 0 0 0 -3.1867 -4.9291 -0.6390 H 0 0 0 0 0 0 -3.7297 -4.5937 1.0085 H 0 0 0 0 0 0 -3.7962 -2.7499 -2.3041 H 0 0 0 0 0 0 -2.5309 1.7234 -1.3416 H 0 0 0 0 0 0 -1.3998 2.3301 2.0854 H 0 0 0 0 0 0 0.9805 2.7084 2.6178 H 0 0 0 0 0 0 2.7357 2.1976 0.9654 H 0 0 0 0 0 0 -0.2942 0.9162 -1.8365 H 0 0 0 0 0 0 1.9294 0.9847 -2.4053 H 0 0 0 0 0 0 4.1884 -2.4131 -1.3859 H 0 0 0 0 0 0 3.4875 -1.9532 2.7449 H 0 0 0 0 0 0 2.9237 -4.4751 1.1174 H 0 0 0 0 0 0 4.3605 -4.5592 0.0755 H 0 0 0 0 0 0 4.5466 -4.3110 1.8221 H 0 0 0 0 0 0 -3.5908 1.9717 1.5006 H 0 0 0 0 0 0 -4.8727 2.4954 -1.2874 H 0 0 0 0 0 0 -5.6460 2.7730 0.3577 H 0 0 0 0 0 0 -3.7957 4.3729 0.9556 H 0 0 0 0 0 0 -3.0220 4.0931 -0.6882 H 0 0 0 0 0 0 -3.4753 -0.8158 -3.3124 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 8 1 0 0 0 2 3 2 0 0 0 3 4 1 0 0 0 3 33 1 0 0 0 4 5 2 0 0 0 4 29 1 0 0 0 5 6 1 0 0 0 5 9 1 0 0 0 6 7 2 0 0 0 6 8 1 0 0 0 9 10 1 0 0 0 9 26 1 0 0 0 9 34 1 0 0 0 10 15 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 12 36 1 0 0 0 13 14 2 0 0 0 13 37 1 0 0 0 14 15 1 0 0 0 14 16 1 0 0 0 15 38 1 0 0 0 16 17 1 0 0 0 16 39 1 0 0 0 17 18 2 0 0 0 17 19 2 0 0 0 17 20 1 0 0 0 20 24 1 0 0 0 20 21 2 0 0 0 21 22 1 0 0 0 21 40 1 0 0 0 22 23 1 0 0 0 22 25 1 0 0 0 23 24 2 0 0 0 23 41 1 0 0 0 25 42 1 0 0 0 25 43 1 0 0 0 25 44 1 0 0 0 26 28 1 0 0 0 26 27 1 0 0 0 26 45 1 0 0 0 27 28 1 0 0 0 27 46 1 0 0 0 27 47 1 0 0 0 28 48 1 0 0 0 28 49 1 0 0 0 29 50 1 0 0 0 M END > ZINC03815647 > 2 > CORINA 3.44 0027 09.01.2008 > 0.97 > 9_S_5_10_26_34 > 30.4382 > 8.76433e-05 > 1 $$$$ ZINC03815638 3D Structure written by MMmdl. 56 59 0 0 1 0 999 V2000 3.2151 -5.5031 0.8543 C 0 0 0 0 0 0 2.7247 -4.0902 0.5179 C 0 0 0 0 0 0 3.6153 -2.9952 1.1274 C 0 0 0 0 0 0 3.0944 -1.5890 0.8850 C 0 0 0 0 0 0 3.2623 -0.5638 1.7331 C 0 0 0 0 0 0 2.6957 0.7243 1.4139 C 0 0 0 0 0 0 1.9978 0.9003 0.2652 C 0 0 0 0 0 0 1.8327 -0.2572 -0.6825 C 0 0 0 0 0 0 1.2410 -0.1830 -1.7590 O 0 0 0 0 0 0 2.3919 -1.4509 -0.2900 O 0 0 0 0 0 0 1.3394 2.2369 -0.1274 C 0 0 2 0 0 0 -0.1816 2.1502 -0.3122 C 0 0 0 0 0 0 -0.8501 2.8017 -1.3759 C 0 0 0 0 0 0 -2.2426 2.6641 -1.5346 C 0 0 0 0 0 0 -2.9810 1.8652 -0.6430 C 0 0 0 0 0 0 -2.3284 1.2183 0.4236 C 0 0 0 0 0 0 -0.9425 1.3904 0.6048 C 0 0 0 0 0 0 -3.0018 0.3953 1.2397 N 0 0 0 0 0 0 -3.7819 -1.0617 0.7608 S 0 0 0 0 0 0 -3.6517 -1.9576 1.9202 O 0 0 0 0 0 0 -5.0889 -0.6839 0.2034 O 0 0 0 0 0 0 -2.7351 -1.6858 -0.5347 C 0 0 0 0 0 0 -1.7710 -2.6560 -0.3851 C 0 0 0 0 0 0 -1.1159 -2.7494 -1.6071 N 0 0 0 0 0 0 -1.7057 -1.8446 -2.4023 C 0 0 0 0 0 0 -2.6950 -1.1733 -1.8316 N 0 0 0 0 0 0 -0.0176 -3.6250 -1.9534 C 0 0 0 0 0 0 2.0743 2.8768 -1.3026 C 0 0 0 0 0 0 3.4358 3.5062 -1.0961 C 0 0 0 0 0 0 2.2449 4.3794 -1.3909 C 0 0 0 0 0 0 2.8660 1.7334 2.2827 O 0 0 0 0 0 0 4.2256 -5.6707 0.4799 H 0 0 0 0 0 0 3.2239 -5.6741 1.9313 H 0 0 0 0 0 0 2.5673 -6.2569 0.4056 H 0 0 0 0 0 0 2.6920 -3.9775 -0.5664 H 0 0 0 0 0 0 1.7008 -3.9706 0.8750 H 0 0 0 0 0 0 3.7051 -3.1551 2.2028 H 0 0 0 0 0 0 4.6233 -3.0634 0.7164 H 0 0 0 0 0 0 3.8120 -0.7159 2.6512 H 0 0 0 0 0 0 1.4500 2.9278 0.7076 H 0 0 0 0 0 0 -0.3109 3.4023 -2.0928 H 0 0 0 0 0 0 -2.7445 3.1515 -2.3573 H 0 0 0 0 0 0 -4.0434 1.7313 -0.7931 H 0 0 0 0 0 0 -0.4465 0.8942 1.4255 H 0 0 0 0 0 0 -2.5831 0.2675 2.1435 H 0 0 0 0 0 0 -1.5179 -3.2425 0.4843 H 0 0 0 0 0 0 -1.4004 -1.6722 -3.4247 H 0 0 0 0 0 0 -0.2483 -4.1579 -2.8763 H 0 0 0 0 0 0 0.8874 -3.0351 -2.1012 H 0 0 0 0 0 0 0.1522 -4.3514 -1.1587 H 0 0 0 0 0 0 1.9383 2.3570 -2.2498 H 0 0 0 0 0 0 3.8364 3.5291 -0.0842 H 0 0 0 0 0 0 4.1731 3.3757 -1.8858 H 0 0 0 0 0 0 2.1825 4.8322 -2.3785 H 0 0 0 0 0 0 1.8477 4.9837 -0.5774 H 0 0 0 0 0 0 3.3780 1.4173 3.0117 H 0 0 0 0 0 0 1 2 1 0 0 0 1 32 1 0 0 0 1 33 1 0 0 0 1 34 1 0 0 0 2 3 1 0 0 0 2 35 1 0 0 0 2 36 1 0 0 0 3 4 1 0 0 0 3 37 1 0 0 0 3 38 1 0 0 0 4 10 1 0 0 0 4 5 2 0 0 0 5 6 1 0 0 0 5 39 1 0 0 0 6 7 2 0 0 0 6 31 1 0 0 0 7 8 1 0 0 0 7 11 1 0 0 0 8 9 2 0 0 0 8 10 1 0 0 0 11 12 1 0 0 0 11 28 1 0 0 0 11 40 1 0 0 0 12 17 2 0 0 0 12 13 1 0 0 0 13 14 2 0 0 0 13 41 1 0 0 0 14 15 1 0 0 0 14 42 1 0 0 0 15 16 2 0 0 0 15 43 1 0 0 0 16 17 1 0 0 0 16 18 1 0 0 0 17 44 1 0 0 0 18 19 1 0 0 0 18 45 1 0 0 0 19 20 2 0 0 0 19 21 2 0 0 0 19 22 1 0 0 0 22 26 1 0 0 0 22 23 2 0 0 0 23 24 1 0 0 0 23 46 1 0 0 0 24 25 1 0 0 0 24 27 1 0 0 0 25 26 2 0 0 0 25 47 1 0 0 0 27 48 1 0 0 0 27 49 1 0 0 0 27 50 1 0 0 0 28 30 1 0 0 0 28 29 1 0 0 0 28 51 1 0 0 0 29 30 1 0 0 0 29 52 1 0 0 0 29 53 1 0 0 0 30 54 1 0 0 0 30 55 1 0 0 0 31 56 1 0 0 0 M END > ZINC03815638 > 2 > CORINA 3.44 0027 09.01.2008 > 0.97 > 11_S_7_12_28_40 > 29.0167 > 0.000111075 > 1 $$$$ ZINC03786324 3D Structure written by MMmdl. 60 62 0 0 1 0 999 V2000 -4.0573 -3.0007 1.0699 C 0 0 0 0 0 0 -3.2472 -2.6551 0.0583 C 0 0 0 0 0 0 -3.0298 -1.2303 -0.4141 C 0 0 0 0 0 0 -1.6132 -0.8396 -0.2809 N 0 0 0 0 0 0 -1.3175 -0.0320 0.9299 C 0 0 1 0 0 0 -0.0474 -0.5048 1.6730 C 0 0 1 0 0 0 1.2761 -0.0205 1.0581 C 0 0 2 0 0 0 1.4102 -0.3019 -0.4594 C 0 0 2 0 0 0 0.5281 -1.4067 -0.8955 N 0 0 0 0 0 0 -0.7445 -1.1508 -1.2829 C 0 0 0 0 0 0 -1.1257 -1.4939 -2.4024 O 0 0 0 0 0 0 1.1276 -2.7094 -1.2391 C 0 0 0 0 0 0 1.5894 -3.4487 0.0028 C 0 0 0 0 0 0 1.1493 -4.6624 0.3667 C 0 0 0 0 0 0 2.8614 -0.3420 -1.0127 C 0 0 0 0 0 0 3.7082 0.8468 -0.5850 C 0 0 0 0 0 0 4.8527 0.6508 0.2183 C 0 0 0 0 0 0 5.6247 1.7537 0.6313 C 0 0 0 0 0 0 5.2607 3.0558 0.2388 C 0 0 0 0 0 0 4.1275 3.2546 -0.5727 C 0 0 0 0 0 0 3.3545 2.1529 -0.9866 C 0 0 0 0 0 0 2.3262 -0.5994 1.8105 O 0 0 0 0 0 0 -0.0400 -0.0438 3.0020 O 0 0 0 0 0 0 -1.3685 1.5000 0.6765 C 0 0 0 0 0 0 -2.6578 1.9848 0.0377 C 0 0 0 0 0 0 -2.7481 2.1399 -1.3624 C 0 0 0 0 0 0 -3.9522 2.5749 -1.9487 C 0 0 0 0 0 0 -5.0680 2.8609 -1.1387 C 0 0 0 0 0 0 -4.9797 2.7112 0.2588 C 0 0 0 0 0 0 -3.7767 2.2743 0.8461 C 0 0 0 0 0 0 -4.6139 -2.2580 1.6232 H 0 0 0 0 0 0 -4.1754 -4.0346 1.3600 H 0 0 0 0 0 0 -2.7074 -3.4256 -0.4751 H 0 0 0 0 0 0 -3.6864 -0.5601 0.1412 H 0 0 0 0 0 0 -3.3700 -1.1493 -1.4484 H 0 0 0 0 0 0 -2.1241 -0.2424 1.6343 H 0 0 0 0 0 0 -0.0562 -1.5959 1.7287 H 0 0 0 0 0 0 1.3692 1.0579 1.2052 H 0 0 0 0 0 0 0.9924 0.5820 -0.9440 H 0 0 0 0 0 0 0.4130 -3.3500 -1.7619 H 0 0 0 0 0 0 1.9557 -2.5972 -1.9374 H 0 0 0 0 0 0 2.3233 -2.9542 0.6235 H 0 0 0 0 0 0 1.5168 -5.1394 1.2639 H 0 0 0 0 0 0 0.4175 -5.1980 -0.2208 H 0 0 0 0 0 0 2.8447 -0.3702 -2.1032 H 0 0 0 0 0 0 3.3681 -1.2525 -0.6925 H 0 0 0 0 0 0 5.1506 -0.3439 0.5200 H 0 0 0 0 0 0 6.5004 1.6014 1.2462 H 0 0 0 0 0 0 5.8549 3.9017 0.5540 H 0 0 0 0 0 0 3.8534 4.2536 -0.8806 H 0 0 0 0 0 0 2.4912 2.3193 -1.6149 H 0 0 0 0 0 0 3.1264 -0.1568 1.5557 H 0 0 0 0 0 0 0.8301 -0.2622 3.3194 H 0 0 0 0 0 0 -1.2400 2.0240 1.6252 H 0 0 0 0 0 0 -0.5444 1.8326 0.0494 H 0 0 0 0 0 0 -1.9019 1.9146 -1.9949 H 0 0 0 0 0 0 -4.0209 2.6855 -3.0212 H 0 0 0 0 0 0 -5.9919 3.1932 -1.5894 H 0 0 0 0 0 0 -5.8358 2.9289 0.8807 H 0 0 0 0 0 0 -3.7173 2.1553 1.9188 H 0 0 0 0 0 0 1 2 2 0 0 0 1 31 1 0 0 0 1 32 1 0 0 0 2 3 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 10 1 0 0 0 4 5 1 0 0 0 5 6 1 0 0 0 5 24 1 0 0 0 5 36 1 0 0 0 6 7 1 0 0 0 6 23 1 0 0 0 6 37 1 0 0 0 7 8 1 0 0 0 7 22 1 0 0 0 7 38 1 0 0 0 8 9 1 0 0 0 8 15 1 0 0 0 8 39 1 0 0 0 9 10 1 0 0 0 9 12 1 0 0 0 10 11 2 0 0 0 12 13 1 0 0 0 12 40 1 0 0 0 12 41 1 0 0 0 13 14 2 0 0 0 13 42 1 0 0 0 14 43 1 0 0 0 14 44 1 0 0 0 15 16 1 0 0 0 15 45 1 0 0 0 15 46 1 0 0 0 16 21 2 0 0 0 16 17 1 0 0 0 17 18 2 0 0 0 17 47 1 0 0 0 18 19 1 0 0 0 18 48 1 0 0 0 19 20 2 0 0 0 19 49 1 0 0 0 20 21 1 0 0 0 20 50 1 0 0 0 21 51 1 0 0 0 22 52 1 0 0 0 23 53 1 0 0 0 24 25 1 0 0 0 24 54 1 0 0 0 24 55 1 0 0 0 25 30 2 0 0 0 25 26 1 0 0 0 26 27 2 0 0 0 26 56 1 0 0 0 27 28 1 0 0 0 27 57 1 0 0 0 28 29 2 0 0 0 28 58 1 0 0 0 29 30 1 0 0 0 29 59 1 0 0 0 30 60 1 0 0 0 M END > ZINC03786324 > 3 > CORINA 3.44 0027 09.01.2008 > 1 > 5_R_4_6_24_36 > 6_S_23_7_5_37 > 7_S_22_6_8_38 > 8_R_9_7_15_39 > 46.6177 > 9.51191e-05 > 1 $$$$